# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is (C) The Royal Society of Chemistry 2016
#######################################################################
# 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.
#######################################################################
data_POLYMER_publ
_database_code_depnum_ccdc_archive 'CCDC 1482780'
_audit_update_record
deposited with the CCDC.
downloaded from the CCDC.
_pd_block_id
T15:03|POLYMER||
_audit_creation_method
'from EXP file using GSAS2CIF'
_audit_creation_date
#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS
_refine_special_details
_pd_proc_ls_special_details
# The following items are used to identify the programs used.
_computing_molecular_graphics
_computing_publication_material
_refine_ls_weighting_scheme
_refine_ls_weighting_details
_refine_ls_hydrogen_treatment
_refine_ls_extinction_method
_refine_ls_extinction_coef
_refine_ls_number_constraints
_refine_ls_restrained_S_all
_refine_ls_restrained_S_obs
#==============================================================================
# 6. SAMPLE PREPARATION DATA
# (In the unusual case where multiple samples are used in a single
Rietveld study, this information should be moved into the phase
# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.
The pressure at which the sample was
# prepared is in kPa.
The temperature of preparation is in K.
_pd_prep_cool_rate
_pd_prep_pressure
_pd_prep_temperature
_pd_char_colour
colourless # use ICDD colour descriptions
_refine_ls_shift/su_max
_refine_ls_shift/su_mean
_computing_structure_refinement
_refine_ls_number_parameters
_refine_ls_goodness_of_fit_all
_refine_ls_number_restraints
_refine_ls_matrix_type
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA
_pd_char_particle_morphology
_chemical_name_systematic
_chemical_name_common
_chemical_formula_moiety
'C11 H15 N2 O4'
_chemical_formula_structural
'C11 H15 N2 O4'
_chemical_formula_analytical
'C11 H15 N2 O4'
_chemical_melting_point
_chemical_compound_source
? # for minerals and
# natural products
_symmetry_space_group_name_Hall
_exptl_crystal_F_000
_exptl_crystal_density_diffrn
_exptl_crystal_density_meas
_exptl_crystal_density_method
_cell_measurement_temperature
_cell_special_details
_geom_special_details
# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution
#==============================================================================
# 8. Phase information from GSAS
_pd_phase_name
'from C:/data/powder/irai/toyoshima/gsas/polymer.cif'
_cell_length_a
9.03640(25)
_cell_length_b
18.7601(5)
_cell_length_c
7.32887(12)
_cell_angle_alpha
_cell_angle_beta
105.8400(13)
_cell_angle_gamma
_cell_volume
_symmetry_cell_setting
monoclinic
_symmetry_space_group_name_H-M
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-y+1/2,+z+1/2
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C1 0....0 Uiso 0.
O O2 0....0 Uiso 0.
C C3 0....0 Uiso 0.
O O4 0....0 Uiso 0.
C C5 0....0 Uiso 0.
C C6 0....0 Uiso 0.
N N7 -0....0 Uiso 0.
C C8 -0....0 Uiso 0.
O O9 -0....0 Uiso 0.
N N10 -0....0 Uiso 0.
C C11 -0....0 Uiso 0.
O O12 -0....0 Uiso 0.
C C13 -0....0 Uiso 0.
C C14 0....0 Uiso 0.
C C15 0....0 Uiso 0.
C C16 -0....0 Uiso 0.
C C17 -0....0 Uiso 0.
H H18 0...708(10) 1.0 Uiso 0.
H H19 0..307(4) 0..0 Uiso 0.
H H20 0.571(4) 0..743(8) 1.0 Uiso 0.
H H21 0....0 Uiso 0.
H H22 0....0 Uiso 0.
H H23 0....0 Uiso 0.
H H24 -0....0 Uiso 0.
H H25 0...289(11) 1.0 Uiso 0.
H H26 0.196(8) 0..338(8) 1.0 Uiso 0.
H H27 0.186(7) 0.598(4) 0.153(4) 1.0 Uiso 0.
H H28 0....0 Uiso 0.
H H29 -0....0 Uiso 0.
H H30 -0....0 Uiso 0.
H H31 -0..481(4) 0.087(4) 1.0 Uiso 0.
H H32 -0.481(8) 0..044(4) 1.0 Uiso 0.
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum
'C11 H15 N2 O4'
_chemical_formula_weight
_cell_formula_units_Z
# MOLECULAR GEOMETRY
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.4453(9) . 1_555 N
C1 H18 0.9601(5) . 1_555 N
C1 H19 0.9600(5) . 1_555 N
C1 H20 0.9600(5) . 1_555 N
O2 C1 1.4453(9) . 1_555 N
O2 C3 1.3456(9) . 1_555 N
C3 O2 1.3456(9) . 1_555 N
C3 O4 1.2154(9) . 1_555 N
C3 C5 1.5102(9) . 1_555 N
O4 C3 1.2154(9) . 1_555 N
C5 C3 1.5102(9) . 1_555 N
C5 C6 1.5231(9) . 1_555 N
C5 H21 0.9600(5) . 1_555 N
C5 H22 0.9600(5) . 1_555 N
C6 C5 1.5231(9) . 1_555 N
C6 N7 1.4714(9) . 1_555 N
C6 H23 0.9600(5) . 1_555 N
C6 H24 0.9600(5) . 1_555 N
N7 C6 1.4714(9) . 1_555 N
N7 C8 1.3496(9) . 1_555 N
N7 C15 1.4399(9) . 1_555 N
C8 N7 1.3496(9) . 1_555 N
C8 O9 1.2116(9) . 1_555 N
C8 N10 1.4045(9) . 1_555 N
O9 C8 1.2116(9) . 1_555 N
N10 C8 1.4045(9) . 1_555 N
N10 C11 1.3584(9) . 1_555 N
N10 C16 1.4703(9) . 1_555 N
C11 N10 1.3584(9) . 1_555 N
C11 O12 1.2286(9) . 1_555 N
C11 C13 1.5045(9) . 1_555 N
O12 C11 1.2286(9) . 1_555 N
C13 C11 1.5045(9) . 1_555 N
C13 C14 1.5222(9) . 1_555 N
C13 C15 1.5402(8) . 1_555 N
C13 C15 1.5747(7) . -1_565 N
C14 C13 1.5222(9) . 1_555 N
C14 H25 0.9599(5) . 1_555 N
C14 H26 0.9600(5) . 1_555 N
C14 H27 0.9600(5) . 1_555 N
C15 N7 1.4399(9) . 1_555 N
C15 C13 1.5402(8) . 1_555 N
C15 C13 1.5747(7) . -1_565 N
C15 C15 2.2014(9) . -1_565 N
C15 H28 0.9600(5) . 1_555 N
C16 N10 1.4703(9) . 1_555 N
C16 C17 1.5151(9) . 1_555 N
C16 H29 0.9600(5) . 1_555 N
C16 H30 0.9600(5) . 1_555 N
C17 C16 1.5151(9) . 1_555 N
C17 C17 1.5253(9) . -1_465 N
C17 H31 0.9600(5) . 1_555 N
C17 H31 1.75(7) . -1_465 N
C17 H32 0.9600(5) . 1_555 N
H18 C1 0.9601(5) . 1_555 N
H18 O2 1.984(14) . 1_555 N
H18 H19 1.568(7) . 1_555 N
H18 H20 1.5677(17) . 1_555 N
H19 C1 0.9600(5) . 1_555 N
H19 O2 1.9837(11) . 1_555 N
H19 H18 1.568(7) . 1_555 N
H19 H20 1.568(5) . 1_555 N
H20 C1 0.9600(5) . 1_555 N
H20 O2 1.984(11) . 1_555 N
H20 H18 1.5677(17) . 1_555 N
H20 H19 1.568(5) . 1_555 N
H21 C5 0.9600(5) . 1_555 N
H21 H22 1.5584(9) . 1_555 N
H22 C5 0.9600(5) . 1_555 N
H22 H21 1.5584(9) . 1_555 N
H23 C6 0.9600(5) . 1_555 N
H23 H24 1.5651(8) . 1_555 N
H24 C6 0.9600(5) . 1_555 N
H24 H23 1.5651(8) . 1_555 N
H25 C14 0.9599(5) . 1_555 N
H25 H26 1.5674(30) . 1_555 N
H25 H27 1.568(9) . 1_555 N
H26 C13 2.055(9) . 1_555 N
H26 C14 0.9600(5) . 1_555 N
H26 H25 1.5674(30) . 1_555 N
H26 H27 1.568(4) . 1_555 N
H27 C13 2.048(6) . 1_555 N
H27 C14 0.9600(5) . 1_555 N
H27 H25 1.568(9) . 1_555 N
H27 H26 1.568(4) . 1_555 N
H28 N7 1.9840(12) . 1_555 N
H28 C15 0.9600(5) . 1_555 N
H29 C16 0.9600(5) . 1_555 N
H29 H30 1.5677(10) . 1_555 N
H30 C16 0.9600(5) . 1_555 N
H30 H29 1.5677(10) . 1_555 N
H31 C17 0.9600(5) . 1_555 N
H31 C17 1.75(7) . -1_465 N
H31 H32 1.5675(33) . 1_555 N
H32 C17 0.9600(5) . 1_555 N
H32 H31 1.5675(33) . 1_555 N
_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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 H18 109.5(12) 1_555 . 1_555 N
O2 C1 H19 109.47(7) 1_555 . 1_555 N
O2 C1 H20 109.4(9) 1_555 . 1_555 N
H18 C1 H19 109.5(7) 1_555 . 1_555 N
H18 C1 H20 109.47(16) 1_555 . 1_555 N
H19 C1 H20 109.5(6) 1_555 . 1_555 N
C1 O2 C3 122.11(17) 1_555 . 1_555 N
O2 C3 O4 121.37(14) 1_555 . 1_555 N
O2 C3 C5 112.23(14) 1_555 . 1_555 N
O4 C3 C5 126.39(15) 1_555 . 1_555 N
C3 C5 C6 114.70(11) 1_555 . 1_555 N
C3 C5 H21 108.36(7) 1_555 . 1_555 N
C3 C5 H22 108.39(7) 1_555 . 1_555 N
C6 C5 H21 108.34(7) 1_555 . 1_555 N
C6 C5 H22 108.39(6) 1_555 . 1_555 N
H21 C5 H22 108.52(7) 1_555 . 1_555 N
C5 C6 N7 110.15(11) 1_555 . 1_555 N
C5 C6 H23 108.01(7) 1_555 . 1_555 N
C5 C6 H24 109.41(7) 1_555 . 1_555 N
N7 C6 H23 109.29(8) 1_555 . 1_555 N
N7 C6 H24 110.72(7) 1_555 . 1_555 N
H23 C6 H24 109.21(7) 1_555 . 1_555 N
C6 N7 C8 117.50(12) 1_555 . 1_555 N
C6 N7 C15 115.80(8) 1_555 . 1_555 N
C8 N7 C15 123.89(14) 1_555 . 1_555 N
N7 C8 O9 123.46(19) 1_555 . 1_555 N
N7 C8 N10 117.36(15) 1_555 . 1_555 N
O9 C8 N10 119.04(19) 1_555 . 1_555 N
C8 N10 C11 125.68(18) 1_555 . 1_555 N
C8 N10 C16 117.47(16) 1_555 . 1_555 N
C11 N10 C16 116.62(15) 1_555 . 1_555 N
N10 C11 O12 118.57(17) 1_555 . 1_555 N
N10 C11 C13 118.75(16) 1_555 . 1_555 N
O12 C11 C13 122.44(18) 1_555 . 1_555 N
C11 C13 C14 109.75(7) 1_555 . 1_555 N
C11 C13 C15 115.09(12) 1_555 . 1_555 N
C11 C13 C15 110.51(8) 1_555 . -1_565 N
C14 C13 C15 113.92(7) 1_555 . 1_555 N
C14 C13 C15 116.57(8) 1_555 . -1_565 N
C15 C13 C15 89.928(34) 1_555 . -1_565 N
C13 C14 H25 109.7(11) 1_555 . 1_555 N
C13 C14 H26 109.7(8) 1_555 . 1_555 N
C13 C14 H27 109.1(5) 1_555 . 1_555 N
H25 C14 H26 109.45(30) 1_555 . 1_555 N
H25 C14 H27 109.5(10) 1_555 . 1_555 N
H26 C14 H27 109.5(4) 1_555 . 1_555 N
N7 C15 C13 116.07(12) 1_555 . 1_555 N
N7 C15 C13 117.68(10) 1_555 . -1_565 N
N7 C15 H28 109.90(8) 1_555 . 1_555 N
C13 C15 C13 90.072(34) 1_555 . -1_565 N
C13 C15 H28 109.90(7) 1_555 . 1_555 N
C13 C15 H28 111.87(19) -1_565 . 1_555 N
N10 C16 C17 109.56(12) 1_555 . 1_555 N
N10 C16 H29 109.46(10) 1_555 . 1_555 N
N10 C16 H30 109.45(8) 1_555 . 1_555 N
C17 C16 H29 109.44(8) 1_555 . 1_555 N
C17 C16 H30 109.45(8) 1_555 . 1_555 N
H29 C16 H30 109.47(9) 1_555 . 1_555 N
C16 C17 C17 114.2(5) 1_555 . -1_465 N
C16 C17 H31 109.45(18) 1_555 . 1_555 N
C16 C17 H32 109.5(11) 1_555 . 1_555 N
C17 C17 H31 87(5) -1_465 . 1_555 N
C17 C17 H32 124.5(24) -1_465 . 1_555 N
H31 C17 H32 109.46(33) 1_555 . 1_555 N
C5 H21 H22 35.74(4) 1_555 . 1_555 N
C5 H22 H21 35.74(4) 1_555 . 1_555 N
# Powder diffraction data for histogram
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION
_exptl_special_details
# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
_pd_instr_location
_pd_calibration_special_details
# description of the method used
# to calibrate the instrument
_diffrn_ambient_temperature
_diffrn_source
_diffrn_source_target
_diffrn_source_type
'9kW Rotating anode(45kV 200mA ID:1700)'
_diffrn_measurement_device_type
ASC6-Transmission
_diffrn_detector
'Detector monochromator'
_diffrn_detector_type
'D/teX Ultra|D/teX Ultra' # make or model of detector
_pd_meas_scan_method
step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details
# The following two items identify the program(s) used (if appropriate).
_computing_data_collection
_computing_data_reduction
# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction
# The following item is used for angular dispersive measurements only.
_diffrn_radiation_monochromator
# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.
_pd_instr_dist_src/mono
_pd_instr_dist_mono/spec
_pd_instr_dist_src/spec
_pd_instr_dist_spec/anal
_pd_instr_dist_anal/detc
_pd_instr_dist_spec/detc
# 10. Specimen size and mounting information
# The next three fields give the specimen dimensions in mm.
The equatorial
# plane contains the incident and diffracted beam.
_pd_spec_size_axial
? # perpendicular to
# equatorial plane
_pd_spec_size_equat
? # parallel to
# scattering vector
# in transmission
_pd_spec_size_thick
? # parallel to
# scattering vector
# in reflection
_pd_spec_mounting
# This field should be
# used to give details of the
# container.
_pd_spec_mount_mode
? # options are 'reflection'
# or 'transmission'
_pd_spec_shape
? # options are 'cylinder'
# 'flat_sheet' or 'irregular'
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 44.0 0.000 0.000 2.9 1.5 1.70 0.86500
51.60 International_Tables_Vol_C
O 16.0 0.000 0.000 3.1 2.10 1.90 0.86700
32.80 International_Tables_Vol_C
N 8.0 0.000 0.000 12.70 3.30 2.5 1.16630
0.5 International_Tables_Vol_C
H 60.0 0.000 0.000 0.9 0.7 0.36 0.04081
57.04 International_Tables_Vol_C
_diffrn_radiation_probe
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1..000 K\a~1~ 1
1..500 K\a~2~ 2
_pd_proc_ls_prof_R_factor
_pd_proc_ls_prof_wR_factor
_pd_proc_ls_prof_wR_expected
_refine_ls_R_Fsqd_factor
_pd_proc_ls_background_function
GSAS Background function number 1 with 36 terms.
Shifted Chebyshev function of 1st kind
_exptl_absorpt_process_details
GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
_exptl_absorpt_correction_T_min
_exptl_absorpt_correction_T_max
# Extinction correction
_gsas_exptl_extinct_corr_T_min
_gsas_exptl_extinct_corr_T_max
_pd_proc_ls_pref_orient_corr
March-Dollase
Prefered orientation correction range: Min=
0.92989, Max=
_pd_proc_ls_profile_function
CW Profile function number 2 with
Profile coefficients for Simpson's rule integration of pseudovoigt function
C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
502.699 #2(GV)
-57.807 #3(GW)
0.000 #5(LY)
9.831 #6(trns) =
#7(asym) =
0.0000 #8(shft) =
0.0000 #9(GP)
#10(stec)=
0.00 #11(ptec)=
0.00 #12(sfec)=
#13(L11) =
0.002 #14(L22) =
0.000 #15(L33) =
#16(L12) =
0.005 #17(L13) =
0.002 #18(L23) =
Peak tails are ignored
where the intensity is below 0.0050 times the peak
Aniso. broadening axis
_pd_proc_ls_peak_cutoff
_pd_proc_info_datetime
_pd_calc_method
'Rietveld Refinement'
#---- raw/calc data loop -----
_pd_meas_2theta_range_min
_pd_meas_2theta_range_max
_pd_meas_2theta_range_inc
_pd_proc_2theta_range_min
_pd_proc_2theta_range_max
_pd_proc_2theta_range_inc
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
.67..43555
.29..40820
.94..50977
.62..56445
.33..40430
.06..86719
.82..79492
.61..04492
.41..47070
.23..93750
.08..31836
.94..48828
.82..32813
.71..72461
.62..57422
.54..77148
.48..21875
.42..82227
.38..49805
.35..15820
.32..72461
.31..12109
.30..27539
.30..12109
.30..58984
.31..62500
.33..16602
.35..15820
.37..55078
.40..29688
.43..34766
.46..66211
.50..19922
.53..92188
.57..79297
.61..78125
.65..85352
.69..98242
.74..13867
.78..30078
.82..44336
.86..54492
.90..58594
.94..54883
.98..41602
.02..17383
.05..80469
.09..30078
.12..64844
.15..83789
.18..86133
.21..70703
.24..37305
.26..85156
.29..13672
.31..22266
.33..10938
.34..79492
.36..27539
.37..54883
.38..61523
.39..47656
.40..13086
.40..58008
.40..82617
.40..87305
.40..71875
.40..36914
.39..82617
.39..09375
.38..17773
.37..08008
.35..80469
.34..35742
.32..74023
.30..96289
.29..02734
.26..93945
.24..70508
.22..33008
.19..81641
.17..17578
.14..40820
.11..52344
.08..52539
.05..41992
.02..21484
.98..91211
.95..51953
.92..04297
.88..49023
.84..86328
.81..16797
.77..41211
.73..60156
.69..73828
.65..83008
.61..88281
.57..90039
.53..88867
.49..84961
.45..79102
.41..71680
.37..63086
.33..53906
.29..44531
.25..35156
.21..26563
.17..18750
.13..12500
.09..08008
.05..05469
.01..05273
.97..08008
.93..13672
.89..22852
.85..35547
.81..52148
.77..72852
.73..98242
.70..28125
.66..62891
.63..02734
.59..47852
.55..98438
.52..54688
.49..16602
.45..84570
.42..58594
.39..38672
.36..25195
.33..17969
.30..17188
.27..23047
.24..35352
.21..54492
.18..80273
.16..12695
.13..51953
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.25..27930
.19..85059
.14..48242
.08..98535
.02..18066
.97..91309
.91..04688
.85..45605
.79..03516
.73..68066
.68..30566
.62..83008
.56..18066
.50..29199
.44..10449
.38..56445
.32..62305
.26..23633
.20..36035
.14..95996
.08..00195
.01..45215
.95..28320
.89..46777
.83..98242
.76..80273
.70..90820
.64..28223
.57..90430
.51..75781
.44..82813
.38..98828
.31..60449
.25..26855
.18..97559
.12..05371
.05..40039
.98..71387
.91..99316
.85..24023
.78..35449
.71..42285
.64..42871
.57..53906
.50..70801
.44..53320
.37..69043
.30..66602
.22..13965
.15..19727
.08..89063
.01..62500
.94..35352
.87..13281
.79..95508
.72..07715
.65..77441
.57..23047
.50..41406
.43..58789
.35..38086
.28..14453
.20..84375
.12..63672
.05..58594
.97..99219
.89..65625
.82..91406
.74..56250
.66..83594
.58..37891
.51..79297
.43..19922
.35..73828
.27..48828
.19..36133
.11..07031
.03..63477
.95..74805
.86..25879
.78..94629
.70..19434
.62..56152
.53..23926
.45..26758
.37..60156
.28..68555
.20..66406
.11..27930
.03..39844
.94..35254
.86..54199
.77..55566
.69..57715
.60..51074
.51..29199
.42..94629
.34..75879
.25..96582
.16..61621
.07..75781
.98..45020
.89..75977
.80..76367
.71..54688
.62..20898
.53..86914
.44..66113
.35..74316
.26..30176
.16..55957
.07..78418
.98..30762
.89..55176
.79..07520
.70..64844
.60..37305
.51..86230
.41..51953
.32..89258
.22..12402
.13..44727
.03..62109
.94..16504
.84..18848
.74..65332
.64..87988
.55..30078
.45..50000
.35..65625
.25..30664
.15..18164
.05..14648
.95..82813
.85..55859
.75..02734
.65..30664
.55..29102
.45..82227
.35..74219
.25..20898
.14..08203
.04..86719
.94..29102
.84..88867
.73..33594
.63..04785
.53..20410
.42..48340
.32..75977
.21..87695
.11..63770
.00..12207
.90..41406
.79..88281
.69..10156
.58..58301
.47..39941
.37..81445
.26..94043
.15..48828
.05..56055
.94..50977
.83..86816
.72..27051
.61..43164
.51..11914
.40..13574
.29..32129
.18..53711
.07..66211
.96..59277
.85..24316
.74..53320
.63..39648
.52..77246
.41..61230
.30..86914
.19..50391
.07..47461
.96..75586
.85..31738
.74..13281
.63..17969
.52..43945
.40..89453
.29..52734
.18..32129
.06..26367
.95..34277
.84..54883
.72..87012
.61..29980
.50..82715
.38..44531
.27..15137
.15..93164
.04..78516
.92..70508
.81..68750
.69..72949
.58..82324
.46..96777
.35..16016
.23..39648
.12..66992
.00..55664
.89..57422
.77..59863
.65..62793
.54..37988
.42..75781
.31..12500
.19..48242
.07..46973
.96..05664
.84..81836
.72..76758
.61..91406
.49..07813
.37..93750
.26..83105
.14..83496
.02..03711
.90..21973
.79..23633
.67..10645
.55..98242
.43..02930
.32..42578
.20..37500
.08..10449
.96..85840
.85..91699
.73..58984
.61..22656
.49..21875
.37..00293
.26..07910
.14..01172
.02..44141
.90..10156
.79..67383
.67..53418
.55..55566
.43..02930
.31..46191
.20..55762
.08..61133
.96..04102
.84..97070
.72..38379
.61..60254
.49..12500
.37..05664
.25..47070
.14..03125
.02..19336
.90..91406
.78..31445
.67..65625
.55..16016
.43..08398
.32..76172
.20..15625
.08..28906
.96..51172
.85..34375
.73..75000
.61..11719
.50..55469
.38..61719
.99..30469
.88..53906
.76..18750
.65..98438
.53..34375
.42..92188
.30..37500
.19..23438
.07..86719
.96..58984
.85..59766
.73..00781
.62..35156
.51..54688
.39..95508
.28..94531
.17..65039
.05..31836
.94..83789
.83..95313
.72..43164
.61..61719
.49..88379
.38..63184
.27..45801
.16..05371
.05..15039
.94..82617
.83..13086
.72..11035
.61..13672
.50..44629
.39..87109
.28..64746
.17..31543
.06..63574
.95..55371
.84..15723
.74..64844
.63..34277
.52..62891
.41..97949
.31..92090
.20..03516
.09..95898
.99..36133
.88..94629
.77..45020
.67..64160
.56..30469
.46..24902
.35..30664
.25..31348
.14..13379
.04..63477
.93..70020
.83..22363
.73..10742
.62..26074
.52..60156
.42..05859
.32..55664
.22..03711
.11..43848
.01..70605
.91..93457
.81..89941
.71..33398
.61..49609
.51..72656
.41..62305
.31..67676
.21..60938
.11..61426
.02..26563
.92..10449
.82..66406
.72..66406
.63..91992
.53..59863
.43..64844
.34..48730
.24..40039
.14..98438
.05..66406
.95..19141
.86..11719
.77..60938
.67..89063
.58..29297
.49..52734
.39..10156
.30..94531
.21..32813
.12..86719
.02..87891
.93..40625
.84..60156
.75..11328
.66..12500
.57..23438
.48..97461
.39..25195
.30..69922
.22..30664
.13..47656
.04..13184
.95..97852
.87..50586
.78..05078
.69..76953
.61..85840
.52..22852
.44..18066
.35..11426
.27..07031
.18..59277
.10..29688
.02..52832
.93..04688
.85..66699
.77..55078
.69..24512
.60..04980
.52..97266
.44..02246
.36..21094
.28..55371
.20..06543
.12..77051
.04..70020
.96..90723
.88..46973
.81..52148
.73..26953
.65..04590
.57..33691
.50..81934
.42..35156
.35..93457
.27..58301
.20..15137
.12..09375
.05..26270
.97..74316
.90..81055
.83..99414
.75..43066
.68..70703
.61..12109
.54..28223
.46..17090
.39..45996
.32..70801
.25..87500
.18..65527
.11..32617
.04..92090
.97..03613
.91..73633
.84..97559
.77..62695
.70..09668
.64..51855
.57..85449
.50..95898
.44..79395
.37..02832
.31..22070
.24..36035
.18..85254
.11..99609
.05..12500
.98..57031
.92..07324
.86..23438
.80..94043
.73..66992
.67..74023
.61..48145
.55..37402
.49..11426
.43..66211
.37..25000
.31..38477
.25..85449
.19..74805
.13..16895
.07..15039
.02..33301
.96..75879
.90..12305
.84..40918
.79..04590
.73..05566
.67..26074
.62..00684
.56..40137
.51..54688
.45..88770
.40..69629
.35..19336
.29..45117
.24..09863
.19..87109
.13..17578
.08..06934
.03..15039
1581.0 . . .
_pd_meas_number_of_points
_pd_proc_number_of_points
_gsas_i100_meas
_reflns_number_total
_reflns_limit_h_min
_reflns_limit_h_max
_reflns_limit_k_min
_reflns_limit_k_max
_reflns_limit_l_min
_reflns_limit_l_max
_reflns_d_resolution_high
_reflns_d_resolution_low
_vrf_PLAT731_global
The s.u.s were calculated within the GSAS package
- the slight difference arises due to the absence of the correlation matrix in the IUCr calculation.
_vrf_PLAT732_global
The s.u.s were calculated calculated within the GSAS package
- the slight difference arises due to the absence of the correlation matrix in the IUCr calculation.
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_exptl_crystal_colour