LMucko/crystallography-open-database huggingface dataset:
Methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
Fangjun Huo; Caixia Yin; Wei Guo; Chizhong Xia; Pin Yang; Acta Crystallographica, Section E 59 (2003) o2013–o2104; doi:10.1107/S160053680302525X

data_2202760
_publ_section_title
;
Methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o2013
_journal_page_last               o2104
_journal_paper_doi               10.1107/S160053680302525X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C7 H9 Br N2 O2'
_chemical_formula_moiety         'C7 H9 Br N2 O2'
_chemical_formula_sum            'C7 H9 Br N2 O2'
_chemical_formula_weight         233.07
_chemical_melting_point          330
_chemical_name_common
'4-Bromo-1,3-dimethylpyrazole-5-carboxylic acid methyl ester'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.75(3)
_cell_angle_beta                 85.32(3)
_cell_angle_gamma                88.70(3)
_cell_formula_units_Z            6
_cell_length_a                   10.226(2)
_cell_length_b                   11.207(2)
_cell_length_c                   11.778(2)
_cell_measurement_temperature    183(2)
_cell_volume                     1327.7(5)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.749
_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               2202760
N-(2-Bromophenyl)-2-(4,6-dimethoxypyrimidin-2-yloxy)benzylamine
Wu, Jun; Zhang, Pei-Zhi; Yu, Qing-Sen; Hu, Xiu-Rong; Gu, Jian-Min; Acta Crystallographica, Section E: Structure Reports Online 59 (2003) o1393–o1394; doi:10.1107/s160053680301852x

data_2202852
_publ_section_title
;
 N-(2-Bromophenyl)-2-(4,6-dimethoxypyrimidin-2-yloxy)benzylamine
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              o1393
_journal_page_last               o1394
_journal_paper_doi               10.1107/s160053680301852x
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C19 H18 Br N3 O3'
_chemical_formula_moiety         'C19 H18 Br N3 O3'
_chemical_formula_sum            'C19 H18 Br N3 O3'
_chemical_formula_weight         416.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.779(5)
_cell_angle_beta                 92.572(2)
_cell_angle_gamma                105.331(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7821(5)
_cell_length_b                   10.3347(6)
_cell_length_c                   10.9750(10)
_cell_measurement_temperature    296.1
_cell_volume                     922.10(10)
_exptl_crystal_density_diffrn    1.499
_cod_depositor_comments
;
 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.

 Antanas Vaitkus,
 2019-10-03
;
_cod_database_code               2202852
CaK~2~P~2~O~7~
Malin Sandström; Andreas Fischer; Dan Boström; Acta Crystallographica, Section E 59 (2003) i139–i141; doi:10.1107/S1600536803021287

data_2202940
_publ_section_title
;
CaK~2~P~2~O~7~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i139
_journal_page_last               i141
_journal_paper_doi               10.1107/S1600536803021287
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Ca K2 (P2 O7)'
_chemical_formula_moiety         'O7 P2, Ca, 2(K)'
_chemical_formula_structural     'Ca K2 (P2 O7)'
_chemical_formula_sum            'Ca K2 O7 P2'
_chemical_formula_weight         292.225
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.220(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8180(3)
_cell_length_b                   5.6760(3)
_cell_length_c                   13.0060(7)
_cell_measurement_temperature    293(2)
_cell_volume                     702.58(6)
_database_code_amcsd             0010413
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.763
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202940
_amcsd_formula_title             CaK2P2O7
Eu~1.8~La~0.2~BaZnO~5~: a Rietveld refinement using X-ray powder diffraction
Hernández-Pérez, José Apuleyo; Villafuerte-Castrejón, María-Elena; Bucio, Lauro; Acta Crystallographica Section E 61 (2005) i23–i25; doi:10.1107/S1600536805002886

data_2205203
_publ_section_title
;
 Eu~1.8~La~0.2~BaZnO~5~: a Rietveld refinement using X-ray powder
 diffraction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i23
_journal_page_last               i25
_journal_paper_doi               10.1107/S1600536805002886
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Eu1.8 La0.2 Ba Zn O5'
_chemical_formula_structural     'Ba Eu1.8 La0.2 Zn O5'
_chemical_formula_sum            'Ba Eu1.8 La0.2 O5 Zn'
_chemical_formula_weight         584.026
_chemical_name_systematic
;
europium lanthanum barium zinc oxide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.19520(10)
_cell_length_b                   12.5720(2)
_cell_length_c                   5.80350(10)
_cell_measurement_temperature    300
_cell_volume                     524.973(14)
_computing_cell_refinement       'Please provide details'
_computing_data_collection       'DIFFRAC/AT (Siemens, 1993)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  ATOMS
_computing_structure_refinement  'FULLPROF (Rodr\'iguez-Carvajal, 1990)'
_computing_structure_solution    'Please provide details'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54175
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_exptl_absorpt_coefficient_mu    226.2
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    7.40(10)
_exptl_crystal_F_000             1003.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.67
_refine_ls_number_parameters     34
_refine_ls_number_reflns         791
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            br6178.cif
_cod_data_source_block           I
_cod_original_cell_volume        524.970(10)
_cod_database_code               2205203
_cod_database_fobs_code          2205203
Powder study of hydrochlorothiazide form II
Florence, Alastair; Johnston, Andrea; Fernandes, Philippe; Shankland, Kenneth; Stevens, Howard N. E.; Osmundsen, Sigrunn; Mullen, Alexander B.; Acta Crystallographica Section E 61 (2005) o2798–o2800; doi:10.1107/S1600536805023640

data_2206702
_publ_section_title
;
 Powder study of hydrochlorothiazide form II
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2798
_journal_page_last               o2800
_journal_paper_doi               10.1107/S1600536805023640
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         ' C7 H8 Cl N3 O4 S2'
_chemical_formula_sum            'C7 H8 Cl N3 O4 S2'
_chemical_formula_weight         297.75
_chemical_name_common            'Hydrochlorothiazide form II'
_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
_cell_angle_beta                 113.2087(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4884(5)
_cell_length_b                   8.3334(4)
_cell_length_c                   15.1309(7)
_cell_measurement_temperature    298
_cell_volume                     1099.59(9)
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'DASH (David et al., 2001)'
_computing_publication_material  'enCifer (Allen et al., 2004)'
_computing_structure_refinement  'TOPAS (Coelho, 2003)'
_computing_structure_solution    DASH
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            355
_exptl_absorpt_coefficient_mu    6.748
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608.0
_refine_diff_density_max         0.6
_refine_diff_density_min         -0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.641
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    1
_refine_ls_number_parameters     92
_refine_ls_number_restraints     47
_refine_ls_shift/su_max          0.005
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            hg6211.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206702
Calcium chlorite, Ca(ClO~2~)~2~, from X-ray powder diffraction data
Smolentsev, Anton I.; Naumov, Dmitry Yu.; Acta Crystallographica Section E 61 (2005) i246–i248; doi:10.1107/S160053680503415X

data_2207379
_publ_section_title
;
 Calcium chlorite, Ca(ClO~2~)~2~, from X-ray powder diffraction data
;
_journal_coeditor_code           WM6100
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i246
_journal_page_last               i248
_journal_paper_doi               10.1107/S160053680503415X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ca (Cl O2)2'
_chemical_formula_structural     'Ca (Cl O2)2'
_chemical_formula_sum            'Ca Cl2 O4'
_chemical_formula_weight         174.98
_chemical_name_common            'calcium chlorite'
_chemical_name_systematic        'calcium chlorate(III)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.7434(7)
_cell_length_b                   12.6002(9)
_cell_length_c                   5.7405(7)
_cell_measurement_temperature    293(2)
_cell_volume                     415.43(8)
_computing_cell_refinement       'FULLPROF2k (Rodriguez-Carvajal, 2004)'
_computing_data_collection       'APD1700 Software (Philips, 1989)'
_computing_molecular_graphics    'BS (Ozawa & Kang, 2004)'
_computing_publication_material
'WINPLOTR (Roisnel & Rodriguez-Carvajal, 2005)'
_computing_structure_refinement  FULLPROF2k
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Philips PW1700 powder diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    2.798
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.81
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_restraints     1
_refine_ls_shift/su_max          0.01
_refine_ls_weighting_details     'w = 1/[\s^2^(Y~i~)]'
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            wm6100.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-10
;
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a (C c c e)'
_cod_original_formula_sum        'Ca  Cl2 O4'
_cod_database_code               2207379
Strontium chlorite, Sr(ClO~2~)~2~, from X-ray powder diffraction data
Smolentsev, Anton I.; Naumov, Dmitry Yu.; Acta Crystallographica Section E 61 (2005) i249–i250; doi:10.1107/S1600536805034161

data_2207380
_publ_section_title
;
 Strontium chlorite, Sr(ClO~2~)~2~, from X-ray powder diffraction data
;
_journal_coeditor_code           WM6101
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i249
_journal_page_last               i250
_journal_paper_doi               10.1107/S1600536805034161
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Sr (Cl O2)2'
_chemical_formula_structural     'Sr (Cl O2)2'
_chemical_formula_sum            'Cl2 O4 Sr'
_chemical_formula_weight         222.52
_chemical_name_common            'strontium chlorite'
_chemical_name_systematic        'strontium chlorate(III)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.9799(12)
_cell_length_b                   12.7519(16)
_cell_length_c                   5.9787(12)
_cell_measurement_temperature    293(2)
_cell_volume                     455.91(14)
_computing_cell_refinement       'FULLPROF2k (Rodriguez-Carvajal, 2004)'
_computing_data_collection       'APD1700 Software (Philips, 1989)'
_computing_publication_material  'WINPLOTR (Roisnel & Rodriguez-Carvajal, 2005)'
_computing_structure_refinement  FULLPROF2k
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Philips PW1700 powder diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    3.242
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     1
_refine_ls_shift/su_max          0.01
_refine_ls_weighting_details     'w = 1/[\s^2^(Y~i~)]'
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            wm6101.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-10
;
_cod_original_cell_volume        455.92(11)
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a (C c c e)'
_cod_database_code               2207380
Ampicillin trihydrate from synchrotron powder diffraction data
Burley, Jonathan C.; Van de Streek, Jacco; Stephens, Peter W.; Acta Crystallographica Section E 62 (2006) o797–o799; doi:10.1107/S1600536806001371

data_2208174
_publ_section_title
;
 Ampicillin trihydrate from synchrotron powder diffraction data
;
_journal_coeditor_code           SU2001
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o797
_journal_page_last               o799
_journal_paper_doi               10.1107/S1600536806001371
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H19 N3 O4 S1 , 3H2 O1'
_chemical_formula_moiety         'C16 H19 N3 O4 S1 , 3H2 O1'
_chemical_formula_structural     'C16 H19 N3 O4 S1 , 3H2 O1'
_chemical_formula_sum            'C16 H25 N3 O7 S'
_chemical_formula_weight         403.06
_chemical_name_common            'Ampicillin trihydrate'
_chemical_name_systematic
;
6-[D(-)-\a-Aminophenylacetamido]penicillanic acid trihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'International Tables Vol. IV Table 2.4.6B'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.52275(16)
_cell_length_b                   18.9256(3)
_cell_length_c                   6.67375(8)
_cell_measurement_temperature    290
_cell_volume                     1960.60(4)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2000)'
_computing_data_collection       'local software'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  GSAS
_computing_structure_solution    'DASH (David <i>et al.</i>,  2004)'
_diffrn_ambient_temperature      25
_diffrn_measurement_device_type  'diffractometer x3b1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7003
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.367
_refine_ls_goodness_of_fit_all   2.37
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_restraints     136
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            su2001.cif
_cod_data_source_block           I
_cod_original_cell_volume        1960.60(3)
_cod_original_formula_sum        'C16 H25 N3 O7 S1'
_cod_database_code               2208174
The layered monodiphosphate Li~9~Ga~3~(P~2~O~7~)~3~(PO~4~)~2~ refined from X-ray powder data
Liu, Xiao-Xuan; Wang, Cheng-Xin; Luo, Shu-Ming; Mi, Jin-Xiao; Acta Crystallographica Section E 62 (2006) i112–i113; doi:10.1107/S1600536806012426

data_2208797
_publ_section_title
;
 The layered monodiphosphate Li~9~Ga~3~(P~2~O~7~)~3~(PO~4~)~2~ refined
 from X-ray powder data
;
_journal_coeditor_code           BR2004
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i112
_journal_page_last               i113
_journal_paper_doi               10.1107/S1600536806012426
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Li9 Ga3 (P2 O7)3 (P O4)2'
_chemical_formula_structural     'Li9 Ga3 (P2 O7)3 (P O4)2'
_chemical_formula_sum            'Ga3 Li9 O29 P8'
_chemical_formula_weight         983.39
_chemical_name_systematic
;
Nonalithium trigallium(III) tris[pyrophosphate(V)] diphosphate(V)
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   9.72879(13)
_cell_length_b                   9.72879
_cell_length_c                   13.5827(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1113.36(3)
_computing_cell_refinement
;
GSAS (Larson & Von Dreele, 2000) and EXPGUI (Toby, 2001)
;
_computing_data_collection
;
X'pert Data collector (PANalytical, 2003)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement
;
GSAS and EXPGUI
;
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'PANalytical X'pert PRO Diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_exptl_crystal_density_diffrn    2.933
_exptl_crystal_F_000             944.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.24
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     65
_refine_ls_number_reflns         770
_refine_ls_number_restraints     1
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            br2004.cif
_cod_data_source_block           I
_cod_database_code               2208797