# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is (C) The Royal Society of Chemistry 2015
#######################################################################
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#######################################################################
_database_code_depnum_ccdc_archive 'CCDC 1061652'
_audit_update_record
deposited with the CCDC.
downloaded from the CCDC.
#=======================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic
_chemical_name_common
_chemical_formula_moiety
_chemical_formula_structural
_chemical_formula_analytical
_chemical_formula_iupac
_chemical_formula_sum
'C8 H14 Cu1 Fe1 N1 O12'
_chemical_formula_weight
_chemical_melting_point
_chemical_compound_source
_chemical_absolute_configuration .
#=======================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA
_symmetry_cell_setting
monoclinic
_symmetry_space_group_name_H-M
'C 1 2/c 1'
_symmetry_space_group_name_Hall
_symmetry_Int_Tables_number
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a
_cell_length_b
14.0950(14)
_cell_length_c
13.6352(15)
_cell_angle_alpha
_cell_angle_beta
_cell_angle_gamma
_cell_volume
_cell_formula_units_Z
REFINEMENT DATA
_exptl_crystal_density_diffrn
_exptl_crystal_F_000
_exptl_absorpt_coefficient_mu
_cell_measurement_temperature
_diffrn_ambient_temperature
_diffrn_radiation_probe
_diffrn_radiation_wavelength
_diffrn_measurement_device
_pd_meas_number_of_points
_pd_meas_2theta_range_min
_pd_meas_2theta_range_max
_pd_meas_2theta_range_inc
_pd_proc_ls_profile_function
Pseudo-Voigt
_pd_proc_ls_background_function
'8 Legendre polynoms'
_pd_proc_ls_pref_orient_corr
'March & Dollase'
_pd_proc_ls_prof_R_factor
_pd_proc_ls_prof_wR_factor
_pd_proc_ls_prof_wR_expected
_refine_ls_R_factor_gt
_refine_ls_wR_factor_gt
_refine_ls_R_factor_all
_refine_ls_wR_factor_all
_refine_ls_goodness_of_fit_all
_refine_ls_number_parameters
_refine_ls_weighting_scheme
_refine_ls_shift/su_max
_refine_ls_shift/su_mean
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.1 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cu -1.8 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Fe -1.4 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.2 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
_refine_diff_density_max
_refine_diff_density_min
_refine_ls_number_constraints
_refine_ls_number_restraints
_refine_ls_extinction_coef
_refine_ls_hydrogen_treatment
_pd_proc_2theta_range_min
_pd_proc_2theta_range_max
_pd_proc_2theta_range_inc
#=======================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5 0..25 Uiso 0.05 4 1 d . . .
Fe Fe 0.5 0.5 0 Uiso 0.02 4 1 d . . .
O1 O 0.552(4) 0..140(2) Uiso 0.05 8 1 d . . .
O12 O 0.570(3) 0.933(2) 0.154(2) Uiso 0.05 8 1 d . . .
O13 O 0.736(4) 0.820(2) 0.326(2) Uiso 0.05 8 1 d . . .
O2 O 0.575(4) 0..108(2) Uiso 0.05 8 1 d . . .
O22 O 0.297(3) 0.466(2) 0.074(2) Uiso 0.05 8 1 d . . .
O23 O 0.883(3) 0..445(2) Uiso 0.05 8 1 d . . .
C1 C 0.620(3) 0.655(2) 0.151(3) Uiso 0.05 8 1 d . . .
C12 C 0.717(3) 0.923(3) 0.142(3) Uiso 0.05 8 1 d . . .
C13 C 0.775(5) 0..378(3) Uiso 0.05 8 1 d . . .
C2 C 0...6625 Uiso 0.05 8 0.5 d . . .
N1 N 0 0..75 Uiso 0.05 4 0.5 d . . .
H1c1 H 0...194157 Uiso 0.06 8 1 d . . .
H1c12 H 0...184375 Uiso 0.06 8 1 d . . .
H1c13 H 0...364455 Uiso 0.06 8 1 d . . .
N2 N 0 0..75 Uiso 0.038 4 0.5 d . . .
C3 C 0.5 0.6625 Uiso 0.038 8 0.5 d . . .
#=======================================================================
# 10. MOLECULAR GEOMETRY
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . . 2.08(3) ?
Cu1 O1 . 2_655 2.08(3) ?
Cu1 O12 . . 2.10(3) ?
Cu1 O12 . 2_655 2.10(3) ?
Cu1 O13 . . 2.19(3) ?
Cu1 O13 . 2_655 2.19(3) ?
Fe O2 . . 1.90(3) ?
Fe O2 . 3_665 1.90(3) ?
Fe O22 . . 2.08(3) ?
Fe O22 . 3_665 2.08(3) ?
Fe O23 . 6_645 1.94(3) ?
Fe O23 . 8_464 1.94(3) ?
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O1 . . 2_655 98.8(13) ?
O1 Cu1 O12 . . . 86.9(11) ?
O1 Cu1 O12 . . 2_655 172.1(12) ?
O1 Cu1 O13 . . . 95.7(13) ?
O1 Cu1 O13 . . 2_655 81.3(12) ?
O1 Cu1 O12 2_655 . . 172.1(12) ?
O1 Cu1 O12 2_655 . 2_655 86.9(11) ?
O1 Cu1 O13 2_655 . . 81.3(12) ?
O1 Cu1 O13 2_655 . 2_655 95.7(13) ?
O12 Cu1 O12 . . 2_655 88.0(13) ?
O12 Cu1 O13 . . . 92.9(11) ?
O12 Cu1 O13 . . 2_655 90.5(11) ?
O12 Cu1 O13 2_655 . . 90.5(11) ?
O12 Cu1 O13 2_655 . 2_655 92.9(11) ?
O13 Cu1 O13 . . 2_655 175.3(14) ?
O2 Fe O2 . . 3_665 180.0(5) ?
O2 Fe O22 . . . 90.0(13) ?
O2 Fe O22 . . 3_665 90.0(13) ?
O2 Fe O23 . . 6_645 90.0(12) ?
O2 Fe O23 . . 8_464 90.0(12) ?
O2 Fe O22 3_665 . . 90.0(13) ?
O2 Fe O22 3_665 . 3_665 90.0(13) ?
O2 Fe O23 3_665 . 6_645 90.0(12) ?
O2 Fe O23 3_665 . 8_464 90.0(12) ?
O22 Fe O22 . . 3_665 180.0(5) ?
O22 Fe O23 . . 6_645 92.5(12) ?
O22 Fe O23 . . 8_464 87.5(12) ?
O22 Fe O23 3_665 . 6_645 87.5(12) ?
O22 Fe O23 3_665 . 8_464 92.5(12) ?
O23 Fe O23 6_645 . 8_464 180.0(5) ?
#=======================================================================
# 11. POWDER PROFILE
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_intensity_net
_pd_calc_intensity_net
_pd_proc_ls_weight
1 4..00 .80
2 4..00 .45
3 5..00 .25
4 5..00 .82
5 5..00 .27
6 5..00 .85
7 5..00 .02
8 5..00 .73
9 5..00 .19
10 5..00 .45
11 5..00 .87
12 5..00 .11
13 5..00 .00
14 5..00 .90
15 5..00 .48
16 5..00 .07
17 5..00 .23
18 5..00 .01
19 5..00 .66
20 5..00 .73
21 5..00 .77
22 5..00 .45
23 5..00 .99
24 5..00 .22
25 5..00 .30
26 5..00 .22
27 5..00 .30
28 5..00 .62
29 5..00 .77
30 5..00 .08
31 5..00 .26
32 5..00 .09
33 5..00 .19
34 5..00 .06
35 5..00 .03
36 5..00 .16
37 5..00 .23
38 5..00 .94
39 5..00 .15
40 5..00 .08
41 6..00 .05
42 6..00 .89
43 6..00 .62
44 6..00 .80
45 6..00 .90
46 6..00 .38
47 6..00 .50
48 6..00 .32
49 6..00 .63
50 6..00 .51
51 6..00 .96
52 6..00 .33
53 6..00 .33
54 6..00 .22
55 6..00 .76
56 6..00 .84
57 6..00 .57
58 6..00 .27
59 6..00 .25
60 6..00 .89
61 6..00 .49
62 6..00 .74
63 6..00 .26
64 6..00 .59
65 6..00 .31
66 6..00 .10
67 6..00 .82
68 6..00 .96
69 6..00 .94
70 6..00 .08
71 6..00 .19
72 6..00 .45
73 6..00 .63
74 6..00 .99
75 6..00 .47
76 6..00 .15
77 6..00 .95
78 6..00 .66
79 7..00 .09
80 7..00 .83
81 7..00 .58
82 7..00 .17
83 7..00 .43
84 7..00 .37
85 7..00 .23
86 7..00 .32
87 7..00 .97
88 7..00 .07
89 7..00 .69
90 7..00 .46
91 7..00 .66
92 7..00 .49
93 7..00 .60
94 7..00 .04
95 7..00 .36
96 7..00 .82
97 7..00 .60
98 7..00 .55
99 7..00 .48
100 7..00 .59
101 7..00 .77
102 7..00 .24
103 7..00 .98
104 7..00 .64
105 7..00 .22
106 7..00 .33
107 7..00 .41
108 7..00 .12
109 7..00 .54
110 7..00 .84
111 7..00 .30
112 7..00 .67
113 7..00 .14
114 7..00 .31
115 7..00 .69
116 7..00 .09
117 8..00 .10
118 8..00 .70
119 8..00 .91
120 8..00 .46
121 8..00 .98
122 8..00 .61
123 8..00 .45
124 8..00 .79
125 8..00 .07
126 8..00 .67
127 8..00 .23
128 8..00 .24
129 8..00 .76
130 8..00 .46
131 8..00 .66
132 8..00 .47
133 8..00 .51
134 8..00 .77
135 8..00 .63
136 8..00 .91
137 8..00 .97
138 8..00 .33
139 8..00 .84
140 8..00 .40
141 8..00 .54
142 8..00 .23
143 8..00 .65
144 8..00 .43
145 8..00 .34
146 8..00 .57
147 8..00 .63
148 8..00 .66
149 8..00 .23
150 8..00 .38
151 8..00 .07
152 8..00 .88
153 8..00 .28
154 8..00 .46
155 9..00 .50
156 9..00 .44
157 9..00 .59
158 9..00 .59
159 9..00 .90
160 9..00 .98
161 9..00 .38
162 9..00 .47
163 9..00 .60
164 9..00 .93
165 9..00 .11
166 9..00 .30
167 9..00 .79
168 9..00 .07
169 9..00 .39
170 9..00 .34
171 9..00 .44
172 9..00 .63
173 9..00 .71
174 9..00 .11
175 9..00 .12
176 9..00 .09
177 9..00 .80
178 9..00 .55
179 9..00 .51
180 9..00 .32
181 9..00 .05
182 9..00 .03
183 9..00 .12
184 9..00 .67
185 9..00 .69
186 9..00 .03
187 9..00 .46
188 9..00 .86
189 9..00 .38
190 9..00 .60
191 9..00 .10
192 9..00 .73
193 10..00 .39
194 10..00 .16
195 10..00 .04
196 10..00 .67
197 10..00 .87
198 10..00 .29
199 10..00 .15
200 10..00 .29
201 10..00 .86
202 10..00 .17
203 10..00 .71
204 10..00 .65
205 10..00 .95
206 10..00 .60
207 10..00 .51
208 10..00 .16
209 10..00 .79
210 10..00 .62
211 10..00 .83
212 10..00 .00
213 10..00 .02
214 10..00 .44
215 10..00 .24
216 10..00 .28
217 10..00 .18
218 10..00 .65
219 10..00 .78
220 10..00 .97
221 10..00 .80
222 10..00 .53
223 10..00 .53
224 10..00 .50
225 10..00 .72
226 10..00 .91
227 10..00 .61
228 10..00 .56
229 10..00 .38
230 10..00 .99
231 11..00 .02
232 11..00 .37
233 11..00 .85
234 11..00 .07
235 11..00 .34
236 11..00 .14
237 11..00 .91
238 11..00 .51
239 11..00 .37
240 11..00 .96
241 11..00 .32
242 11..00 .36
243 11..00 .02
244 11..00 .04
245 11..00 .84
246 11..00 .18
247 11..00 .82
248 11..00 .56
249 11..00 .95
250 11..00 .52
251 11..00 .42
252 11..00 .15
253 11..00 .57
254 11..00 .17
255 11..00 .24
256 11..00 .01
257 11..00 .45
258 11..00 .59
259 11..00 .55
260 11..00 .29
261 11..00 .78
262 11..00 .15
263 11..00 .19
264 11..00 .45
265 11..00 .38
266 11..00 .15
267 11..00 .23
268 11..00 .75
269 12..00 .10
270 12..00 .36
271 12..00 .43
272 12..00 .87
273 12..00 .36
274 12..00 .53
275 12..00 .23
276 12..00 .45
277 12..00 .01
278 12..00 .97
279 12..00 .47
280 12..00 .28
281 12..00 .36
282 12..00 .50
283 12..00 .03
284 12..00 .86
285 12..00 .19
286 12..00 .80
287 12..00 .51
288 12..00 .66
289 12..00 .60
290 12..00 .18
291 12..00 .61
292 12..00 .45
293 12..00 .42
294 12..00 .46
295 12..00 .34
296 12..00 .57
297 12..00 .45
298 12..00 .38
299 12..00 .09
300 12..00 .96
301 12..00 .77
302 12..00 .15
303 12..00 .83
304 12..00 .41
305 12..00 .57
306 12..00 .39
307 13..00 .71
308 13..00 .94
309 13..00 .52
310 13..00 .17
311 13..00 .33
312 13..00 .23
313 13..00 .56
314 13..00 .56
315 13..00 .55
316 13..00 .01
317 13..00 .49
318 13..00 .13
319 13..00 .54
320 13..00 .91
321 13..00 .20
322 13..00 .99
323 13..00 .43
324 13..00 .02
325 13..00 .74
326 13..00 .99
327 13..00 .71
328 13..00 .29
329 13..00 .34
330 13..00 .12
331 13..00 .75
332 13..00 .46
333 13..00 .72
334 13..00 .14
335 13..00 .03
336 13..00 .16
337 13..00 .29
338 13..00 .94
339 13..00 .74
340 13..00 .19
341 13..00 .76
342 13..00 .96
343 13..00 .79
344 13..00 .80
345 14..00 .53
346 14..00 .48
347 14..00 .24
348 14..00 .80
349 14..00 .61
350 14..00 .60
351 14..00 .21
352 14..00 .43
353 14..00 .78
354 14..00 .12
355 14..00 .27
356 14..00 .88
357 14..00 .01
358 14..00 .39
359 14..00 .59
360 14..00 .00
361 14..00 .28
362 14..00 .18
363 14..00 .32
364 14..00 .63
365 14..00 .08
366 14..00 .22
367 14..00 .67
368 14..00 .64
369 14..00 .12
370 14..00 .42
371 14..00 .26
372 14..00 .71
373 14..00 .83
374 14..00 .13
375 14..00 .78
376 14..00 .24
377 14..00 .13
378 14..00 .74
379 14..00 .97
380 14..00 .18
381 14..00 .34
382 14..00 .13
383 15..00 .26
384 15..00 .56
385 15..00 .11
386 15..00 .72
387 15..00 .43
388 15..00 .17
389 15..00 .03
390 15..00 .34
391 15..00 .99
392 15..00 .12
393 15..00 .84
394 15..00 .82
395 15..00 .71
396 15..00 .42
397 15..00 .72
398 15..00 .22
399 15..00 .27
400 15..00 .60
401 15..00 .52
402 15..00 .46
403 15..00 .33
404 15..00 .84
405 15..00 .53
406 15..00 .89
407 15..00 .22
408 15..00 .22
409 15..00 .54
410 15..00 .66
411 15..00 .48
412 15..00 .98
413 15..00 .49
414 15..00 .54
415 15..00 .10
416 15..00 .01
417 15..00 .24
418 15..00 .91
419 15..00 .87
420 15..00 .83
421 16..00 .85
422 16..00 .63
423 16..00 .10
424 16..00 .45
425 16..00 .38
426 16..00 .85
427 16..00 .08
428 16..00 .28
429 16..00 .10
430 16..00 .08
431 16..00 .67
432 16..00 .43
433 16..00 .63
434 16..00 .42
435 16..00 .83
436 16..00 .38
437 16..00 .44
438 16..00 .79
439 16..00 .86
440 16..00 .01
441 16..00 .78
442 16..00 .30
443 16..00 .66
444 16..00 .56
445 16..00 .89
446 16..00 .03
447 16..00 .41
448 16..00 .08
449 16..00 .51
450 16..00 .99
451 16..00 .04
452 16..00 .21
453 16..00 .80
454 16..00 .62
455 16..00 .73
456 16..00 .32
457 16..00 .63
458 16..00 .05
459 17..00 .77
460 17..00 .74
461 17..00 .91
462 17..00 .34
463 17..00 .35
464 17..00 .04
465 17..00 .98
466 17..00 .43
467 17..00 .03
468 17..00 .25
469 17..00 .50
470 17..00 .60
471 17..00 .60
472 17..00 .20
473 17..00 .05
474 17..00 .18
475 17..00 .03
476 17..00 .65
477 17..00 .86
478 17..00 .80
479 17..00 .60
480 17..00 .75
481 17..00 .33
482 17..00 .34
483 17..00 .80
484 17..00 .76
485 17..00 .36
486 17..00 .21
487 17..00 .54
488 17..00 .38
489 17..00 .56
490 17..00 .79
491 17..00 .42
492 17..00 .92
493 17..00 .00
494 17..00 .86
495 17..00 .94
496 17..00 .66
497 18..00 .14
498 18..00 .34
499 18..00 .63
500 18..00 .50
501 18..00 .68
502 18..00 .63
503 18..00 .42
504 18..00 .02
505 18..00 .49
506 18..00 .25
507 18..00 .89
508 18..00 .84
509 18..00 .13
510 18..00 .00
511 18..00 .12
512 18..00 .59
513 18..00 .96
514 18..00 .13
515 18..00 .50
516 18..00 .44
517 18..00 .84
518 18..00 .01
519 18..00 .40
520 18..00 .07
521 18..00 .13
522 18..00 .91
523 18..00 .70
524 18..00 .65
525 18..00 .77
526 18..00 .32
527 18..00 .45
528 18..00 .41
529 18..00 .22
530 18..00 .58
531 18..00 .98
532 18..00 .86
533 18..00 .95
534 18..00 .07
535 19..00 .38
536 19..00 .41
537 19..00 .70
538 19..00 .52
539 19..00 .70
540 19..00 .00
541 19..00 .84
542 19..00 .86
543 19..00 .17
544 19..00 .53
545 19..00 .20
546 19..00 .57
547 19..00 .81
548 19..00 .61
549 19..00 .46
550 19..00 .67
551 19..00 .54
552 19..00 .98
553 19..00 .16
554 19..00 .23
555 19..00 .61
556 19..00 .61
557 19..00 .17
558 19..00 .49
559 19..00 .82
560 19..00 .10
561 19..00 .86
562 19..00 .13
563 19..00 .08
564 19..00 .89
565 19..00 .25
566 19..00 .88
567 19..00 .02
568 19..00 .42
569 19..00 .65
570 19..00 .16
571 19..00 .20
572 19..00 .28
573 20..00 .20
574 20..00 .49
575 20..00 .94
576 20..00 .33
577 20..00 .88
578 20..00 .25
579 20..00 .16
580 20..00 .29
581 20..00 .97
582 20..00 .35
583 20..00 .68
584 20..00 .38
585 20..00 .31
586 20..00 .58
587 20..00 .17
588 20..00 .34
589 20..00 .98
590 20..00 .40
591 20..00 .04
592 20..00 .50
593 20..00 .73
594 20..00 .71
595 20..00 .12
596 20..00 .41
597 20..00 .53
598 20..00 .62
599 20..00 .92
600 20..00 .24
601 20..00 .28
602 20..00 .71
603 20..00 .98
604 20..00 .05
605 20..00 .87
606 20..00 .53
607 20..00 .43
608 20..00 .69
609 20..00 .82
610 20..00 .93
611 21..00 .79
612 21..00 .48
613 21..00 .46
614 21..00 .59
615 21..00 .63
616 21..00 .30
617 21..00 .37
618 21..00 .79
619 21..00 .46
620 21..00 .38
621 21..00 .62
622 21..00 .96
623 21..00 .66
624 21..00 .39
625 21..00 .09
626 21..00 .19
627 21..00 .84
628 21..00 .65
629 21..00 .45
630 21..00 .65
631 21..00 .77
632 21..00 .44
633 21..00 .18
634 21..00 .36
635 21..00 .51
636 21..00 .31
637 21..00 .25
638 21..00 .25
639 21..00 .49
640 21..00 .98
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2 66.20 151.35
4 00.00 151.32
7 73.00 152.86
0 80.50 153.20
3 03.90 153.89
6 87.80 156.04
9 80.90 154.67
1 57.60 155.44
4 45.10 154.49
7 87.90 153.69
0 10.70 152.86
3 19.60 152.04
5 25.50 151.57
8 57.50 150.78
1 48.60 149.62
4 22.90 150.54
7 91.50 149.72
0 51.90 150.81
2 85.70 150.97
5 48.50 153.02
8 69.30 154.84
1 76.60 155.05
3 58.90 155.90
6 60.00 153.68
9 34.10 154.11
2 00.20 151.98
5 53.70 152.02
7 12.30 152.37
0 06.60 152.74
3 62.70 152.77
6 81.60 153.84
9 37.30 155.03
1 92.00 155.54
4 09.90 155.83
7 71.60 154.92
0 79.10 155.26
3 49.60 153.98
6 01.30 153.48
8 43.00 151.23
1 79.50 149.05
4 21.30 148.61
7 83.70 147.27
9 78.70 148.05
2 12.10 147.65
5 77.90 148.27
8 66.40 149.51
1 65.00 148.87
4 65.10 149.69
6 70.00 148.76
9 88.00 148.43
2 26.20 147.59
5 86.90 148.31
8 68.30 148.37
0 72.70 148.53
3 89.70 149.40
6 02.00 151.09
9 86.60 152.25
2 32.70 151.34
4 52.60 150.43
7 68.00 149.21
0 91.90 150.91
3 23.30 151.82
6 53.60 151.75
8 79.70 150.91
1 07.80 150.54
4 59.80 151.83
7 50.10 153.21
0 76.90 154.13
2 21.80 154.91
5 60.50 156.30
8 64.10 156.09
1 13.50 154.60
4 01.60 154.43
6 26.10 153.34
9 94.40 153.53
2 20.90 151.85
5 24.60 151.44
8 21.50 148.97
0 19.20 149.84
3 24.20 149.64
6 44.70 149.11
9 89.10 148.28
2 62.80 148.28
4 64.90 146.60
7 91.80 146.48
0 36.40 145.86
3 91.80 145.97
6 52.60 145.54
8 15.70 145.78
1 80.70 145.19
4 46.90 145.30
7 22.20 144.06
0 01.50 143.69
2 82.80 144.98
5 66.30 144.69
8 57.70 142.92
1 54.10 143.50
4 55.10 143.68
6 58.50 144.12
9 61.40 143.24
2 62.10 143.54
5 61.60 142.87
8 63.00 144.20
0 64.50 143.89
3 71.30 143.80
6 79.70 143.80
9 88.20 143.57
2 96.30 143.00
4 01.30 144.29
7 07.40 144.21
0 17.30 143.42
3 33.70 142.46
6 57.00 143.69
8 84.80 142.74
1 12.70 143.34
4 33.70 143.12
7 40.00 143.27
9 32.00 142.78
2 11.20 144.05
5 85.50 143.32
8 57.70 144.54
1 27.40 143.10
3 93.50 143.15
6 58.80 143.82
9 27.40 143.54
2 01.00 143.59
5 83.20 143.35
8 71.00 143.02
0 67.90 143.92
3 72.10 143.59
6 82.60 143.99
9 00.70 143.39
1 21.50 143.65
4 43.10 143.68
7 58.00 142.35
0 64.20 143.65
3 60.20 144.43
5 51.30 143.37
8 38.20 143.59
1 23.60 143.58
4 08.00 143.51
7 87.10 143.34
9 69.00 143.74
2 52.50 143.31
5 39.10 143.75
8 31.90 144.67
1 28.10 143.12
3 30.40 143.83
6 37.60 143.55
9 49.60 143.69
2 68.80 143.44
5 94.50 142.96
7 27.60 144.45
0 67.20 144.50
3 10.30 143.69
6 51.70 143.78
9 84.90 144.10
1 09.90 143.22
4 26.30 144.29
7 43.60 144.03
0 64.40 144.84
2 88.20 145.05
5 14.30 144.97
8 38.30 143.98
1 61.90 144.41
4 86.40 144.82
6 16.30 145.51
9 57.60 146.50
2 09.30 147.85
5 65.40 147.27
8 12.10 147.91
0 34.60 148.01
3 26.10 148.60
6 91.10 147.85
9 41.80 148.74
1 87.20 147.74
4 29.10 147.73
7 66.20 146.75
0 99.70 146.39
3 35.30 146.62
6 79.00 144.51
8 35.80 144.89
1 06.30 144.46
4 91.30 144.24
7 90.70 144.73
9 04.50 144.60
2 34.50 143.37
5 77.80 144.87
8 33.50 145.91
1 98.50 145.80
3 63.50 147.46
6 16.60 148.58
9 46.90 149.19
2 55.30 148.76
5 51.00 147.73
7 44.40 147.92
0 37.20 147.74
3 30.70 147.38
6 26.70 147.43
8 29.40 148.11
1 42.20 148.55
4 61.80 147.77
7 81.80 147.85
0 97.50 148.48
2 02.80 147.49
5 06.00 147.31
8 13.50 147.58
1 30.40 148.06
4 53.40 147.87
6 78.30 148.15
9 97.90 148.14
2 02.90 147.79
5 85.80 149.12
7 47.90 147.79
0 99.70 147.50
3 50.60 146.28
6 03.40 146.39
9 55.50 145.75
2 06.30 146.28
4 60.10 146.00
7 23.30 144.99
0 01.10 146.37
3 95.30 144.67
5 06.60 146.57
8 34.30 146.06
1 76.70 147.61
4 31.00 148.55
7 92.90 149.79
9 54.40 149.44
2 05.10 150.74
5 37.80 152.30
8 55.30 149.86
1 64.90 149.45
3 74.60 148.57
6 89.40 149.40
9 10.60 149.13
2 37.50 148.75
4 67.80 147.10
7 92.30 148.08
0 97.20 148.50
3 74.60 147.15
6 27.70 147.69
8 69.10 147.09
1 08.70 147.14
4 47.20 145.25
7 81.10 145.35
9 09.90 146.20
2 37.50 145.85
5 72.60 145.30
8 18.50 144.32
1 76.80 144.22
3 47.70 144.12
6 29.90 144.06
9 23.80 145.17
2 28.20 144.93
5 42.80 145.90
7 67.40 146.69
0 00.90 148.55
3 41.90 150.09
6 88.50 150.23
8 39.80 148.85
1 96.50 148.76
4 57.90 148.74
7 18.60 149.02
0 68.90 150.36
2 00.50 150.20
5 14.70 150.56
8 21.20 149.69
1 34.50 148.91
3 60.30 149.46
6 99.50 148.30
9 52.10 148.34
2 18.60 149.52
5 96.40 149.02
7 80.10 151.01
0 59.70 151.32
3 28.10 151.46
6 79.70 153.13
9 08.30 152.07
1 09.80 151.07
4 82.30 151.15
7 29.90 150.38
0 56.20 150.08
2 65.90 149.13
5 65.10 147.97
8 60.40 148.58
1 57.40 146.37
4 57.90 146.16
6 61.90 145.61
9 74.40 145.61
2 97.50 144.30
5 33.20 145.04
7 81.70 144.13
0 41.00 144.48
3 09.40 144.55
6 87.40 145.20
9 74.00 144.60
1 68.30 144.04
4 67.90 144.54
7 70.00 144.45
0 70.40 143.79
2 66.60 143.43
5 57.90 144.69
8 45.90 144.49
1 32.30 143.65
4 17.70 143.49
6 02.40 143.21
9 86.00 143.49
2 70.00 144.01
5 54.80 144.15
8 40.50 144.38
0 27.00 143.18
3 13.50 143.58
6 01.30 144.57
9 90.40 142.95
1 81.00 143.90
4 73.20 143.33
7 64.70 143.96
0 58.30 143.55
2 52.20 144.09
5 46.40 143.60
8 40.40 143.12
1 34.30 142.78
4 27.60 143.37
6 22.30 143.00
9 17.60 143.59
2 13.20 142.56
5 09.10 143.17
7 05.30 143.24
0 01.90 142.72
3 99.10 143.30
6 97.10 142.28
9 96.40 143.38
1 95.70 143.30
4 95.50 143.31
7 95.90 142.79
0 97.00 143.45
2 98.00 143.11
5 99.10 143.50
8 01.00 143.35
1 04.30 142.85
4 07.90 143.56
6 12.30 143.32
9 17.30 143.65
2 21.00 144.40
5 25.60 143.91
7 29.60 143.43
0 31.20 143.20
3 31.70 143.43
6 31.50 144.11
9 32.50 143.60
1 34.50 144.38
4 37.20 144.03
7 40.40 144.98
0 43.00 144.17
3 46.50 145.00
5 48.90 144.76
8 48.60 144.29
1 48.00 145.17
4 46.30 144.66
6 45.20 144.24
9 45.20 145.89
2 45.50 146.81
5 46.30 145.44
8 48.10 145.04
0 50.30 144.89
3 53.60 146.03
6 57.80 145.38
9 63.30 144.66
1 70.90 144.00
4 81.00 144.51
7 94.30 143.77
0 10.60 144.32
2 28.50 143.55
5 46.00 143.42
8 60.30 143.59
1 69.30 144.30
4 73.40 144.68
6 75.10 143.12
9 75.30 144.11
2 76.00 143.30
5 78.00 143.63
7 81.90 143.72
0 88.30 144.64
3 97.50 144.98
6 09.70 143.87
8 22.90 144.41
1 34.00 144.08
4 40.10 143.57
7 39.50 144.42
9 34.10 145.08
2 26.90 144.14
5 20.00 143.91
8 13.60 144.55
1 06.90 143.71
3 99.30 144.23
6 92.30 144.83
9 86.70 143.70
2 83.60 145.39
4 82.30 143.88
7 80.80 144.86
0 77.00 144.71
3 70.50 143.61
6 63.00 143.94
8 56.20 144.94
1 51.90 143.69
4 49.50 143.73
7 50.10 144.28
9 54.60 144.32
2 63.50 144.32
5 78.70 144.29
8 00.90 144.50
1 29.80 144.39
3 63.30 144.31
6 97.90 144.73
9 27.50 145.26
2 47.90 144.31
4 58.80 144.04
7 63.30 145.15
0 65.60 145.00
3 68.10 146.19
5 70.30 145.85
8 71.70 145.16
1 72.70 145.10
4 74.40 144.64
6 76.00 146.45
9 75.60 146.22
2 71.50 145.95
5 63.70 146.51
8 54.70 145.66
0 45.70 146.72
3 35.20 146.10
6 20.70 146.36
9 00.80 145.17
1 78.20 145.45
4 55.60 144.96
7 36.10 145.13
0 21.20 144.53
2 11.20 146.38
5 06.40 144.57
8 07.20 144.72
1 14.50 145.40
4 27.10 146.09
6 42.70 147.13
9 57.30 148.33
2 67.10 148.32
5 70.40 147.81
7 68.50 148.38
0 64.80 148.32
3 62.00 147.98
6 61.50 147.76
8 63.80 147.85
1 69.50 148.30
4 80.50 148.15
7 99.20 148.74
9 28.10 148.76
2 68.40 148.69
5 19.50 149.07
8 78.30 149.51
1 37.90 151.09
3 88.50 150.49
6 22.30 151.23
9 36.20 149.91
2 34.40 150.37
4 23.10 150.36
7 06.00 149.79
0 82.10 149.08
3 48.60 148.43
5 04.60 148.79
8 53.80 148.40
1 02.10 148.71
4 54.70 146.72
6 14.30 146.08
9 81.20 146.01
2 56.30 146.00
5 39.60 146.13
7 31.40 145.85
0 31.80 146.46
3 40.20 147.12
6 55.30 147.10
9 76.00 149.58
1 99.90 151.24
4 23.90 152.39
7 44.70 153.01
0 60.80 152.56
2 73.60 151.02
5 85.30 151.60
8 97.80 150.17
1 09.20 150.18
3 16.50 150.46
6 16.90 149.49
9 11.60 148.06
2 04.50 148.12
4 00.30 147.63
7 00.90 146.87
0 05.10 146.32
3 08.90 147.73
5 08.00 146.41
8 99.70 147.36
1 84.40 146.99
4 65.20 147.05
7 45.50 146.23
9 25.90 145.97
2 07.30 147.45
5 86.90 146.15
8 63.90 147.04
0 39.30 146.64
3 16.10 146.60
6 96.20 145.79
9 81.60 145.57
1 72.70 145.11
4 69.40 146.87
7 72.10 145.71
0 80.50 145.32
2 95.50 145.55
5 15.30 146.62
8 37.80 147.55
1 59.90 148.74
3 77.60 148.36
6 88.40 149.32
9 90.90 150.01
2 85.60 149.83
5 75.40 149.93
7 63.00 149.67
0 49.70 148.34
3 35.30 148.10
5 19.50 148.46
8 02.10 147.45
1 83.90 148.35
4 66.30 146.55
6 49.70 146.74
9 34.20 144.30
2 19.10 145.21
5 04.60 144.60
8 91.20 143.83
0 78.90 143.52
3 67.90 144.80
6 58.60 144.21
9 50.30 143.34
1 43.30 143.79
4 37.90 144.56
7 34.40 143.29
0 33.10 143.93
2 34.00 144.76
5 36.90 145.14
8 41.30 143.75
1 47.00 145.16
3 53.40 143.92
6 59.40 145.20
9 62.80 144.90
2 64.40 145.59
4 63.00 144.36
7 59.10 145.81
0 53.50 145.03
3 47.10 145.35
6 39.40 144.99
8 31.70 145.97
1 23.20 143.94
4 14.60 144.32
6 06.30 144.66
9 98.80 143.51
2 92.30 144.10
5 86.90 143.62
7 83.10 143.45
0 80.40 143.47
3 78.90 143.17
6 78.10 143.34
9 77.90 143.39
1 78.30 143.78
4 78.40 144.43
7 78.40 143.65
9 78.50 143.12
2 77.90 143.78
5 77.90 143.61
8 78.30 143.30
1 79.00 143.85
3 79.80 142.60
6 80.60 143.71
9 81.50 144.06
2 81.70 143.48
4 82.90 143.21
7 84.30 143.05
0 86.20 142.82
2 88.30 143.88
5 90.60 142.90
8 92.90 143.97
1 94.90 144.00
4 96.40 143.50
6 98.70 143.69
9 01.30 143.21
2 04.50 144.81
5 08.50 144.26
7 13.60 144.02
0 19.80 143.92
3 26.40 143.64
6 34.40 143.22
8 43.00 143.80
1 52.00 142.71
4 61.20 144.65
7 70.10 145.52
9 77.80 145.29
2 83.70 145.09
5 86.60 144.29
8 86.50 143.33
0 84.40 144.25
3 80.90 143.91
6 76.40 144.41
8 71.10 144.18
1 65.60 144.09
4 59.60 144.11
7 53.00 144.43
0 47.40 143.22
2 42.60 143.86
5 39.00 143.61
8 36.70 143.25
1 36.00 143.42
3 37.00 143.44
6 39.20 143.66
9 43.20 144.30
1 48.60 144.22
4 55.20 144.04
7 62.40 144.11
0 69.70 144.41
3 77.00 144.02
5 83.90 144.18
8 90.80 144.60
1 98.10 144.16
4 06.00 144.78
6 14.80 144.37
9 24.20 145.24
2 34.10 145.24
4 43.70 144.20
7 52.30 145.00
0 59.20 143.74
3 64.10 145.47
5 67.90 144.48
8 71.90 144.17
1 77.30 144.01
4 84.60 143.91
7 93.90 144.59
9 04.60 144.92
2 16.80 146.21
5 30.10 145.75
7 43.40 145.08
0 55.40 145.71
3 63.90 145.13
6 67.80 145.13
8 67.40 144.78
1 64.20 143.83
4 60.00 146.38
7 55.80 144.63
9 51.70 144.45
2 47.30 144.26
5 42.40 144.67
8 37.10 144.88
0 32.20 144.17
3 28.50 144.28
6 26.70 144.55
9 27.40 142.85
1 30.50 143.12
4 35.40 144.11
7 40.60 144.23
0 44.70 143.71
2 47.10 144.12
5 48.20 144.01
8 48.50 144.27
1 48.50 143.93
3 48.10 145.29
6 46.80 144.65
9 44.00 143.83
2 39.90 144.87
4 34.60 144.60
7 28.50 144.66
0 21.60 145.03
3 14.00 143.47
5 06.30 143.73
8 98.70 144.26
1 92.20 145.33
3 87.00 144.39
6 83.20 144.45
9 80.60 143.93
2 79.00 144.83
5 78.10 144.22
7 78.00 144.80
0 79.00 143.57
3 80.90 143.34
5 84.30 144.31
8 89.60 144.12
1 97.10 144.25
4 06.50 143.68
6 17.30 144.37
9 28.50 144.46
2 39.10 145.10
5 47.80 144.29
7 53.70 144.42
0 57.00 145.15
3 58.30 144.60
5 58.80 145.59
8 58.60 145.43
1 57.20 144.47
4 53.70 144.80
7 47.70 144.78
9 39.30 144.73
2 29.60 145.83
5 19.90 144.24
7 10.70 143.37
0 02.40 143.96
3 95.00 144.05
6 88.20 144.65
8 82.10 144.18
1 76.80 144.12
4 72.50 144.65
7 69.10 144.16
9 66.80 143.56
2 65.60 144.17
5 65.30 144.98
8 65.50 145.10
0 66.20 144.39
3 67.10 144.87
6 68.60 144.79
9 70.40 144.72
1 73.10 144.64
4 76.80 144.85
7 81.60 146.06
0 87.80 145.25
2 95.50 146.27
5 05.00 147.47
8 16.40 146.16
0 30.20 146.76
3 45.80 147.01
6 63.60 146.64
9 82.50 146.87
1 01.20 146.83
4 18.20 146.65
7 32.60 147.55
0 43.90 147.84
2 52.50 146.94
5 58.60 146.70
8 62.10 146.36
0 62.20 146.15
3 58.90 146.14
6 52.60 145.62
9 44.40 145.79
1 35.20 145.74
4 26.60 146.76
7 18.10 145.76
0 09.70 145.92
2 01.40 144.63
5 93.00 145.25
8 84.90 145.15
1 77.70 145.24
3 72.10 144.69
6 68.60 144.50
9 67.10 145.88
2 67.60 145.21
4 69.60 145.04
7 72.70 144.89
0 76.00 144.90
2 79.20 146.02
5 81.50 146.18
8 82.70 145.68
1 83.40 145.73
3 83.90 145.40
6 84.80 146.14
9 86.10 145.42
2 87.50 146.23
4 88.80 146.91
7 89.50 146.56
0 90.00 146.73
3 90.50 145.90
5 91.70 146.09
8 93.30 145.99
1 95.80 146.00
4 98.70 146.32
6 02.00 146.77
9 05.10 146.53
2 07.50 146.18
4 08.80 146.34
7 08.80 145.85
0 08.20 146.26
3 07.40 146.58
5 06.60 146.90
8 05.90 147.05
1 04.90 146.70
3 02.90 146.49
6 99.50 146.48
9 94.60 145.57
2 88.80 146.72
4 82.50 146.28
7 76.60 145.22
0 71.20 146.25
3 66.20 145.54
5 61.40 145.59
8 56.20 145.65
1 51.00 145.58
4 45.90 144.55
6 40.80 144.80
9 36.00 144.61
2 31.40 145.75
4 27.20 146.08
7 23.10 144.73
0 19.80 145.89
3 17.20 144.41
5 15.10 145.39
8 13.80 144.73
1 13.30 145.13
4 14.00 145.03
6 15.80 145.50
9 18.90 145.50
2 23.50 145.85
4 29.10 145.58
7 35.40 144.87
0 41.80 146.87
2 48.00 146.50
5 53.30 146.64
8 57.40 145.90
1 59.90 146.28
4 60.80 146.23
6 59.80 146.94
9 57.20 146.86
2 53.20 146.94
5 48.00 146.93
7 41.80 147.49
0 35.00 145.99
3 27.80 146.62
5 20.30 146.32
8 12.70 146.24
1 05.10 145.21
4 97.70 144.89
6 90.50 144.87
9 83.70 145.94
2 77.50 145.54
4 72.10 145.01
7 67.20 144.88
0 63.10 144.19
3 58.90 144.89
5 55.30 145.22
8 52.10 144.30
1 49.30 145.71
3 47.30 144.67
6 45.80 144.23
9 45.20 143.78
2 45.30 144.61
4 46.20 144.32
7 47.80 144.33
0 50.00 144.25
3 52.40 144.07
5 54.80 144.65
8 57.10 144.89
1 59.10 144.60
3 60.80 144.39
6 62.60 143.88
9 64.50 145.21
2 66.30 144.68
4 68.10 145.37
7 69.70 144.68
0 70.90 144.60
2 71.70 145.25
5 72.20 145.03
8 72.10 144.85
1 70.90 144.63
3 68.10 144.51
6 63.70 145.33
9 58.40 144.89
2 52.70 144.99
4 47.20 143.87
7 42.40 144.80
0 38.20 144.32
3 34.30 144.52
5 30.10 144.21
8 25.40 145.86
1 19.80 145.21
3 13.20 144.46
6 05.80 144.99
9 97.70 144.40
2 89.70 145.44
4 82.20 144.91
7 75.20 144.78
0 68.90 144.50
2 63.30 144.49
5 57.90 145.57
8 52.90 145.03
1 48.20 145.45
3 43.40 144.96
6 38.50 144.05
9 33.20 144.55
1 27.60 144.17
4 21.90 144.07
7 16.30 145.36
0 10.80 144.33
2 05.40 144.12
5 99.50 144.10
8 92.90 144.81
0 85.20 146.51
3 76.50 144.93
6 66.90 144.48
9 56.90 146.25
1 46.80 145.22
4 36.90 144.53
#######################################################################
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
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_database_code_depnum_ccdc_archive 'CCDC 1061653'
_audit_update_record
deposited with the CCDC.
downloaded from the CCDC.
_audit_creation_method
SHELXL-2014/7
_shelx_SHELXL_version_number
_chemical_name_systematic
_chemical_name_common
_chemical_melting_point
_chemical_formula_moiety
_chemical_formula_sum
'C8 H14 Fe N Ni O12'
_chemical_formula_weight
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.6 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.4 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.4 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.3 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system
_space_group_IT_number
_space_group_name_H-M_alt
'P -3 1 c'
_space_group_name_Hall
_shelx_space_group_comment
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
_space_group_symop_operation_xyz
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
_cell_length_a
_cell_length_b
_cell_length_c
13.6517(17)
_cell_angle_alpha
_cell_angle_beta
_cell_angle_gamma
_cell_volume
792.17(17)
_cell_formula_units_Z
_cell_measurement_temperature
_cell_measurement_reflns_used
_cell_measurement_theta_min
_cell_measurement_theta_max
_exptl_crystal_description
_exptl_crystal_colour
_exptl_crystal_density_meas
_exptl_crystal_density_method
_exptl_crystal_density_diffrn
_exptl_crystal_F_000
_exptl_transmission_factor_min
_exptl_transmission_factor_max
_exptl_crystal_size_max
_exptl_crystal_size_mid
_exptl_crystal_size_min
_exptl_absorpt_coefficient_mu
_exptl_absorpt_correction_T_min
_exptl_absorpt_correction_T_max
_exptl_absorpt_correction_type
multi-scan
_exptl_absorpt_process_details
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 :34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
_diffrn_ambient_temperature
_diffrn_radiation_wavelength
_diffrn_radiation_type
_diffrn_radiation_source
'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator
_diffrn_measurement_device_type
'Xcalibur, Sapphire1, long nozzle'
_diffrn_detector_area_resol_mean 8.4350
_diffrn_reflns_number
_diffrn_reflns_av_unetI/netI
_diffrn_reflns_av_R_equivalents
_diffrn_reflns_limit_h_min
_diffrn_reflns_limit_h_max
_diffrn_reflns_limit_k_min
_diffrn_reflns_limit_k_max
_diffrn_reflns_limit_l_min
_diffrn_reflns_limit_l_max
_diffrn_reflns_theta_min
_diffrn_reflns_theta_max
_diffrn_reflns_theta_full
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total
_reflns_number_gt
_reflns_threshold_expression
'I > 2\s(I)'
_reflns_Friedel_coverage
_reflns_Friedel_fraction_max
_reflns_Friedel_fraction_full
_reflns_special_details
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
_computing_structure_solution
'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement
'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics
_computing_publication_material
_refine_special_details
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type
_refine_ls_weighting_scheme
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0055P)^2^+2.2800P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary
_atom_sites_solution_secondary
_atom_sites_solution_hydrogens
_refine_ls_hydrogen_treatment
_refine_ls_extinction_method
_refine_ls_extinction_coef
_refine_ls_number_reflns
_refine_ls_number_parameters
_refine_ls_number_restraints
_refine_ls_R_factor_all
_refine_ls_R_factor_gt
_refine_ls_wR_factor_ref
_refine_ls_wR_factor_gt
_refine_ls_goodness_of_fit_ref
_refine_ls_restrained_S_all
_refine_ls_shift/su_max
_refine_ls_shift/su_mean
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.7 0.7(4) Uani 0.493(7) 6 d S T P . .
Ni1 Ni 0.7 0.7(4) Uani 0.507(7) 6 d S T P . .
Fe2 Fe 0.0 0.8(4) Uani 0.509(7) 6 d S T P . .
Ni2 Ni 0.0 0.8(4) Uani 0.490(7) 6 d S T P . .
O1 O 0....0277(7) Uani 1 1 d . . . . .
O2 O -0....0251(7) Uani 1 1 d . . . . .
C1 C 0....0272(10) Uani 1 1 d . . . . .
H1 H 0.1 0. Uiso 1 1 calc R U . . .
C2 C 0.7 0..094(7) Uani 0.5 3 d DS TU P . .
H2A H 0.6 0. Uiso 0.1667 1 calc R U P . .
H2B H 0.7 0. Uiso 0.1667 1 calc R U P . .
H2C H 0.6 0. Uiso 0.1667 1 calc R U P . .
C21 C 0.7 0.690(2) 0.094(7) Uani 0.5 3 d DS TU P . .
H21A H 0.4 0. Uiso 0.1667 1 calc R U P . .
H21B H 0.1 0. Uiso 0.1667 1 calc R U P . .
H21C H 0.7 0. Uiso 0.1667 1 calc R U P . .
N1 N 0.291(5) 0.569(4) 0..051(9) Uiso 0.1667 1 d D . P . .
H1A H 0.0 0. Uiso 0.1667 1 d . U P . .
H1B H 0.6 0. Uiso 0.1667 1 d . U P . .
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0....000 0.000 0.0067(2)
Ni1 0....000 0.000 0.0067(2)
Fe2 0....000 0.000 0.0061(2)
Ni2 0....000 0.000 0.0061(2)
O1 0....0093(16) -0..0109(15)
O2 0....0042(14) -0..0132(15)
C1 0.023(3) 0.026(3) 0.032(3) 0.006(2) 0.001(2) 0.012(2)
C2 0.084(6) 0.084(6) 0.112(12) 0.000 0.000 0.042(3)
C21 0.084(6) 0.084(6) 0.112(12) 0.000 0.000 0.042(3)
_geom_special_details
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.
The cell esds are taken
into account individually in the estimation of esds in distances, angles
correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.
An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.029(3) 4_665 ?
Fe1 O1 2.029(3) 6_565 ?
Fe1 O1 2.029(3) 3_565 ?
Fe1 O1 2.029(3) 2_665 ?
Fe1 O1 2.029(3) 5 ?
Fe1 O1 2.029(3) . ?
Fe2 O2 2.023(3) 8_455 ?
Fe2 O2 2.023(3) 2_675 ?
Fe2 O2 2.023(3) 9_665 ?
Fe2 O2 2.023(3) 7_575 ?
Fe2 O2 2.023(3) 3_465 ?
Fe2 O2 2.023(3) . ?
O1 C1 1.231(5) . ?
O2 C1 1.244(5) . ?
C2 N1 1.444(10) . ?
C21 N1 1.436(10) . ?
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O1 92.87(12) 4_665 6_565 ?
O1 Fe1 O1 85.06(17) 4_665 3_565 ?
O1 Fe1 O1 177.09(18) 6_565 3_565 ?
O1 Fe1 O1 177.09(18) 4_665 2_665 ?
O1 Fe1 O1 89.27(18) 6_565 2_665 ?
O1 Fe1 O1 92.87(12) 3_565 2_665 ?
O1 Fe1 O1 92.87(12) 4_665 5 ?
O1 Fe1 O1 92.87(12) 6_565 5 ?
O1 Fe1 O1 89.27(18) 3_565 5 ?
O1 Fe1 O1 85.06(17) 2_665 5 ?
O1 Fe1 O1 89.27(18) 4_665 . ?
O1 Fe1 O1 85.06(17) 6_565 . ?
O1 Fe1 O1 92.87(12) 3_565 . ?
O1 Fe1 O1 92.87(12) 2_665 . ?
O1 Fe1 O1 177.09(18) 5 . ?
O2 Fe2 O2 180.00(14) 8_455 2_675 ?
O2 Fe2 O2 91.47(12) 8_455 9_665 ?
O2 Fe2 O2 88.53(12) 2_675 9_665 ?
O2 Fe2 O2 91.47(12) 8_455 7_575 ?
O2 Fe2 O2 88.53(12) 2_675 7_575 ?
O2 Fe2 O2 91.47(12) 9_665 7_575 ?
O2 Fe2 O2 88.53(12) 8_455 3_465 ?
O2 Fe2 O2 91.47(12) 2_675 3_465 ?
O2 Fe2 O2 180.0 9_665 3_465 ?
O2 Fe2 O2 88.53(12) 7_575 3_465 ?
O2 Fe2 O2 88.52(12) 8_455 . ?
O2 Fe2 O2 91.48(12) 2_675 . ?
O2 Fe2 O2 88.52(12) 9_665 . ?
O2 Fe2 O2 180.0 7_575 . ?
O2 Fe2 O2 91.48(12) 3_465 . ?
C1 O1 Fe1 126.9(3) . . ?
C1 O2 Fe2 125.9(3) . . ?
O1 C1 O2 125.5(4) . . ?
C21 N1 C2 122(2) . . ?
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.98 2.41 3.25(3) 143.7 11_666
N1 H1A O1 0.98 2.45 3.23(3) 136.1 8_556
N1 H1B O1 0.93 2.18 3.01(3) 148.9 7_566
C2 H2C O2 0.96 2.53 3.385(5) 147.8 9_666
_refine_diff_density_max
_refine_diff_density_min
_refine_diff_density_rms
_shelx_res_file
nife.res created by SHELXL-2014/7
TITL DMFeNi in P-31c
CELL 0.71073
8...0 120.0000
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM -Y, -X, 0.5-Z
SYMM -X+Y, Y, 0.5-Z
SYMM X, X-Y, 0.5-Z
SFAC C H O Ni FE N
UNIT 16 28 24 2 2 2
shel 10 0.82
-y+1, x-y+1, z
-x+y, -x+1, z
-y+1, -x+1, -z+1/2
-x+y, y, -z+1/2
x, x-y+1, -z+1/2
-x, -y+2, -z
-y+1, x-y+2, z
y-1, -x+y, -z
-x+y-1, -x+1, z
x-y+1, x+1, -z
-y+1, -x+1, -z+3/2
-x+y, y, -z+3/2
x, x-y+1, -z+3/2
eqiv $14 x-y+1, -y+1, z+1/2
eqiv $15 y, -x+y, -z+1
eqiv $16 -x, -y+1, -z+1
EQIV $17 x-y+1, x+1, -z+1
eadp c2 c21
htab N1 O1_$14
htab N1 O1_$16
HTAB C2 O2_$17
free C2 N1_$2
free C2 N1_$1
free C21 N1_$11
free C2 c21_$11
free C21 C2_$11
free C21 N1_$2
free C21 N1_$1
free C21 N1_$12
free C21 N1_$11
free C21 N1_$13
free C21 C21_$11
free N1 N1_$12
free N1 N1_$1
free N1 N1_$2
free N1 N1_$11
free N1 C21_$11
free N1 N1_$13
omit 1 2 3
dfix 1.43 0.01 n1 c2
dfix 1.43 0.01 n1 c21
eadp fe1 ni1
exyz fe1 ni1
eadp fe2 ni2
exyz fe2 ni2
sump 1 0.001 1 2 1 3
sump 1 0.001 1 4 1 5
sump 5 0.001 3 2 2 3 3 4 2 5
isor 0.008 c2 c21
DMFeNi in P-31c
0.0411 for
391 Fo > 4sig(Fo)
0.0602 for all
44 parameters refined using
17 restraints
REM Instructions for potential hydrogen bonds
HTAB C1 O1_$2
HTAB C2 O2_$17
HTAB N1 O1_$15
HTAB N1 O1_$14
HTAB N1 O1_$16
HTAB N1 O2_$16
REM Highest difference peak
deepest hole -0.422,
1-sigma level
_shelx_res_checksum