LMucko/crystallography-open-database huggingface dataset:
; Chemistry of Materials  (2005) –; doi:10.1021/cm0518067

data_4000657
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0518067
_journal_year                    2005
_chemical_formula_sum            'Cd Ge Te4 Tl2'
_chemical_formula_weight         1104.13
_chemical_name_common            'Thallium Cadmium Germanium Telluride'
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3825(19)
_cell_length_b                   8.3825(19)
_cell_length_c                   7.0775(18)
_cell_measurement_temperature    175(5)
_cell_volume                     497.3(2)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    7.373
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000657
; Chemistry of Materials  (2005) –; doi:10.1021/cm0518067

data_4000658
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0518067
_journal_year                    2005
_chemical_formula_sum            'Cd Sn Te4 Tl2'
_chemical_formula_weight         1150.23
_chemical_name_common            'Thallium Cadmium Tin Telluride'
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4250(4)
_cell_length_b                   8.4250(4)
_cell_length_c                   7.2171(5)
_cell_measurement_temperature    175(5)
_cell_volume                     512.27(5)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    7.457
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000658
; Chemistry of Materials  (2005) –; doi:10.1021/cm0518067

data_4000659
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0518067
_journal_year                    2005
_chemical_formula_sum            'Ge Hg Te4 Tl2'
_chemical_formula_weight         1192.32
_chemical_name_common            'Thallium Mercury Germanium Telluride'
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3571(11)
_cell_length_b                   8.3571(11)
_cell_length_c                   7.0684(14)
_cell_measurement_temperature    175(5)
_cell_volume                     493.67(13)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    8.021
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000659
; Chemistry of Materials  (2005) –; doi:10.1021/cm0518067

data_4000660
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0518067
_journal_year                    2005
_chemical_formula_sum            'Hg Sn Te4 Tl2'
_chemical_formula_weight         1238.42
_chemical_name_common            'Thallium Mercury Tin Telluride'
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.397(4)
_cell_length_b                   8.397(4)
_cell_length_c                   7.157(6)
_cell_measurement_temperature    175(5)
_cell_volume                     504.6(5)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    8.150
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000660
; Chemistry of Materials  (2005) –; doi:10.1021/cm0518067

data_4000661
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0518067
_journal_year                    2005
_chemical_formula_sum            'Ge Mn Te4 Tl2'
_chemical_formula_weight         1046.67
_chemical_name_common            'Thallium Manganese Germanium Telluride'
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.399(3)
_cell_length_b                   8.399(3)
_cell_length_c                   6.963(3)
_cell_measurement_temperature    175(5)
_cell_volume                     491.2(3)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    7.077
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000661
; Chemistry of Materials  (2005) –; doi:10.1021/cm0518067

data_4000662
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0518067
_journal_year                    2005
_chemical_formula_sum            'Mn Sn Te4 Tl2'
_chemical_formula_weight         1092.77
_chemical_name_common            'Thallium Manganese Tin Telluride'
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4503(13)
_cell_length_b                   8.4503(13)
_cell_length_c                   7.1078(15)
_cell_measurement_temperature    175(5)
_cell_volume                     507.55(15)
_diffrn_ambient_temperature      175(5)
_exptl_crystal_density_diffrn    7.150
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000662
First direct imaging of giant pores of the Metal-Organic Framework MIL-101
Lebedev, O. I.; Millange, F.; Serre, C.; Van Tendeloo, G.; Férey, G.; Chemistry of Materials  (2005) –; doi:10.1021/cm051870o

data_4000663
_publ_section_title
;
First direct imaging of giant pores of the Metal-Organic Framework MIL-101
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051870o
_journal_year                    2005
_chemical_formula_sum            'C H Cr O'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   88.86899
_cell_length_b                   88.86899
_cell_length_c                   88.86899
_cell_volume                     701860.313
_pd_proc_ls_prof_R_factor        8.3638
_pd_proc_ls_prof_wR_factor       11.4305
_refine_ls_R_I_factor            5.6408
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'F D -3 M'
_cod_original_formula_sum        'Cr C O H'
_cod_database_code               4000663
; Chemistry of Materials  (2005) –; doi:10.1021/cm051874t

data_4000664
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051874t
_journal_year                    2005
_chemical_formula_moiety         'C16 H14 O2'
_chemical_formula_sum            'C16 H14 O2'
_chemical_formula_weight         238.27
_chemical_melting_point          200
_chemical_name_common            9,10-Dimethoxyanthracene
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6048(11)
_cell_length_b                   8.4436(11)
_cell_length_c                   16.095(2)
_cell_measurement_temperature    90
_cell_volume                     1169.4(3)
_diffrn_ambient_temperature      90
_exptl_crystal_density_diffrn    1.353
_cod_database_code               4000664
; Chemistry of Materials  (2005) –; doi:10.1021/cm051874t

data_4000665
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051874t
_journal_year                    2005
_chemical_formula_moiety         'C16 H14 S2'
_chemical_formula_sum            'C16 H14 S2'
_chemical_formula_weight         270.39
_chemical_melting_point          163
_chemical_name_common            9,10-Bis(methylthio)anthracene
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.066(5)
_cell_angle_beta                 73.691(4)
_cell_angle_gamma                89.762(5)
_cell_formula_units_Z            1
_cell_length_a                   5.1950(18)
_cell_length_b                   7.458(3)
_cell_length_c                   9.002(3)
_cell_measurement_temperature    173
_cell_volume                     320.87(19)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.399
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000665
; Chemistry of Materials  (2005) –; doi:10.1021/cm051874t

data_4000666
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051874t
_journal_year                    2005
_chemical_formula_moiety         'C16 H14 Te2'
_chemical_formula_sum            'C16 H14 Te2'
_chemical_formula_weight         461.47
_chemical_melting_point          134
_chemical_name_common            9,10-Bis(methyltelluro)anthracene
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 129.4820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.240(3)
_cell_length_b                   5.7906(7)
_cell_length_c                   15.698(2)
_cell_measurement_temperature    90
_cell_volume                     1420.0(3)
_diffrn_ambient_temperature      90
_exptl_crystal_density_diffrn    2.159
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4000666
; Chemistry of Materials  (2005) –; doi:10.1021/cm051874t

data_4000667
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051874t
_journal_year                    2005
_chemical_formula_moiety         'C16 H14 Ag N O3.50 Te2'
_chemical_formula_sum            'C16 H14 Ag N O3.5 Te2'
_chemical_formula_weight         639.35
_chemical_name_common            9,10-Bis(methyltelluro)anthracene-AgNO3
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.638(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.262(4)
_cell_length_b                   10.0197(19)
_cell_length_c                   15.761(3)
_cell_measurement_temperature    150
_cell_volume                     3661.5(12)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    2.320
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C16 H14 Ag N O3.50 Te2'
_cod_database_code               4000667
; Chemistry of Materials  (2005) –; doi:10.1021/cm052079i

data_4000668
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm052079i
_journal_year                    2005
_chemical_formula_sum            'Cs2 O14.59 P2 U V2'
_chemical_formula_weight         901.99
_chemical_name_common            'cesium uranyl vanadyl phosphate'
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7116(14)
_cell_length_b                   6.8564(5)
_cell_length_c                   10.5497(7)
_cell_measurement_temperature    193(2)
_cell_volume                     1498.13(18)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    3.999
_cod_database_code               4000668
; Chemistry of Materials  (2005) –; doi:10.1021/cm0521830

data_4000669
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0521830
_journal_year                    2005
_chemical_formula_sum            'C8 H8 Mn N18'
_chemical_formula_weight         411.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2831(4)
_cell_length_b                   6.36800(10)
_cell_length_c                   10.2245(3)
_cell_measurement_temperature    293(2)
_cell_volume                     772.27(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.769
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000669
Yu Lin Jiang; Carissa J. Wiederholf; Jennifer N. Patro; Kazuhiro Haraguchi; Marc M. Greenberg; Journal of Organic Chemistry 70 (2005) 141–149; doi:10.1021/jo048253o

data_4020001
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              141
_journal_page_last               149
_journal_paper_doi               10.1021/jo048253o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C26 H39 N5 O8 Si, C2 H3 N'
_chemical_formula_sum            'C28 H42 N6 O8 Si'
_chemical_formula_weight         618.77
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9145(10)
_cell_length_b                   20.9656(19)
_cell_length_c                   21.9283(17)
_cell_volume                     3178.9(6)
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40557
_diffrn_reflns_resolution_max    0.75
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         4.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  50
_diffrn_standards_number         n/a
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.27(18)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.2716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                6325
_reflns_number_total             7862
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4020001
Kazuaki Katakawa; Mariko Kitajima; Norio Aimi; Hiroko Seki; Kentaro Yamaguchi; Kazuo Furihata; Takashi Harayama; Hiromitsu Takayama; Journal of Organic Chemistry 70 (2005) 658–663; doi:10.1021/jo0483825

data_4020030
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              658
_journal_page_last               663
_journal_paper_doi               10.1021/jo0483825
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C19 H31 N O3'
_chemical_formula_weight         321.46
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 104(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.698(2)
_cell_length_b                   20.700(5)
_cell_length_c                   11.647(3)
_cell_measurement_temperature    100.2
_cell_volume                     1798(26)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9101
_diffrn_measured_fraction_theta_max 0.9101
_diffrn_measurement_device_type  'Bruker Smart1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10698
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   0(1)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4228
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.0422
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                2994
_reflns_number_total             4281
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020030