LMucko/crystallography-open-database huggingface dataset:
Infinitely Adaptive Transition-Metal Ordering in Ln2O2MSe2-Type Oxychalcogenides.
Ainsworth, Chris M.; Wang, Chun-Hai; Johnston, Hannah E.; McCabe, Emma E.; Tucker, Matthew G.; Brand, Helen E. A.; Evans, John S. O.; Inorganic chemistry 54 (2015) 7230–7238; doi:10.1021/acs.inorgchem.5b00599

data_4342929
_publ_section_title
;
 Infinitely Adaptive Transition-Metal Ordering in Ln2O2MSe2-Type
 Oxychalcogenides.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7230
_journal_page_last               7238
_journal_paper_doi               10.1021/acs.inorgchem.5b00599
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ce2 Fe0.75 O2 Se2 Zn0.25'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-B 2ab 2'
_symmetry_space_group_name_H-M   'B m a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.74948(10)
_cell_length_b                   5.69246(3)
_cell_length_c                   17.63155(6)
_cell_measurement_temperature    293
_cell_volume                     2283.295(17)
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540596
_exptl_crystal_density_diffrn    6.14836
_cod_data_source_file            ic5b00599_si_002.cif
_cod_data_source_block           Ce2O2Zn0.25Fe0.75Se2-ACS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342795--4342931.cif.
;
_cod_original_cell_volume        2283.293(17)
_cod_original_sg_symbol_H-M      Bmab
_cod_original_formula_sum        'Ce2 O2 Zn0.25 Fe0.75 Se2'
_cod_database_code               4342929
Infinitely Adaptive Transition-Metal Ordering in Ln2O2MSe2-Type Oxychalcogenides.
Ainsworth, Chris M.; Wang, Chun-Hai; Johnston, Hannah E.; McCabe, Emma E.; Tucker, Matthew G.; Brand, Helen E. A.; Evans, John S. O.; Inorganic chemistry 54 (2015) 7230–7238; doi:10.1021/acs.inorgchem.5b00599

data_4342930
_publ_section_title
;
 Infinitely Adaptive Transition-Metal Ordering in Ln2O2MSe2-Type
 Oxychalcogenides.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7230
_journal_page_last               7238
_journal_paper_doi               10.1021/acs.inorgchem.5b00599
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'La2 Mn0.9 O2 Se2 Zn0.1'
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2a 2'
_symmetry_space_group_name_H-M   'I m c b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   28.68428(14)
_cell_length_b                   5.73465(3)
_cell_length_c                   18.27312(5)
_cell_measurement_temperature    293
_cell_volume                     3005.82(2)
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540596
_exptl_crystal_density_diffrn    5.78644
_cod_data_source_file            ic5b00599_si_005.cif
_cod_data_source_block           La2O2Zn0.1Mn0.9Se2-ACS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342795--4342931.cif.
;
_cod_original_sg_symbol_H-M      Imcb
_cod_original_formula_sum        'La2 O2 Zn0.1 Mn0.9 Se2'
_cod_database_code               4342930
Infinitely Adaptive Transition-Metal Ordering in Ln2O2MSe2-Type Oxychalcogenides.
Ainsworth, Chris M.; Wang, Chun-Hai; Johnston, Hannah E.; McCabe, Emma E.; Tucker, Matthew G.; Brand, Helen E. A.; Evans, John S. O.; Inorganic chemistry 54 (2015) 7230–7238; doi:10.1021/acs.inorgchem.5b00599

data_4342931
_publ_section_title
;
 Infinitely Adaptive Transition-Metal Ordering in Ln2O2MSe2-Type
 Oxychalcogenides.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7230
_journal_page_last               7238
_journal_paper_doi               10.1021/acs.inorgchem.5b00599
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ce2 Fe0.1875 O2 Se2 Zn0.8125'
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2a 2'
_symmetry_space_group_name_H-M   'I m c b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   28.3945(8)
_cell_length_b                   5.67917(18)
_cell_length_c                   17.70433(12)
_cell_measurement_temperature    293
_cell_volume                     2854.95(12)
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540596
_exptl_crystal_density_diffrn    6.21610
_cod_data_source_file            ic5b00599_si_003.cif
_cod_data_source_block           Ce2O2Zn0.8125Fe0.1875Se2-ACS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342795--4342931.cif.
;
_cod_original_cell_volume        2854.95(13)
_cod_original_sg_symbol_H-M      Imcb
_cod_original_formula_sum        'Ce2 O2 Zn0.8125 Fe0.1875 Se2'
_cod_database_code               4342931
Electro-organic Reactions. Part 49. The Synthesis and Stereoselective Electrochemical Hydroxylation of 2,3-Dihydro-4H-furo[2,3-d]pyrido[1,2- a]pyrimidin-4-ones
Utley, James H. P.; Elinson, Mikhail; Gullu, Mustafa; Ludwig, Ralf; Motevalli, Majid; Acta Chemica Scandinavica 53 (1999) 901–909; doi:

data_1519933
_publ_section_title
;
 Electro-organic Reactions. Part 49. The Synthesis and Stereoselective
 Electrochemical Hydroxylation of 2,3-Dihydro-4H-furo[2,3-d]pyrido[1,2-
 a]pyrimidin-4-ones
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              901
_journal_page_last               909
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C16 H18 N2 O2'
_chemical_formula_weight         270.32
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.107(5)
_cell_length_b                   12.527(5)
_cell_length_c                   30.468(11)
_cell_volume                     2713(2)
_diffrn_ambient_temperature      290
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.324
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2008
_refine_ls_R_factor_gt           0.0945
_refine_ls_wR_factor_gt          0.2423
_cod_data_source_file            Acta-Chem-Scand-1999-53-901-909.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No atomic coordinates in the paper,
a dummy H atom was added

 The dummy atom was replaced by unknown values. This is the
 standard way of marking entries in the COD that do not contain
 coordinates.

 Antanas Vaitkus,
 2016-12-06
;
_cod_database_code               1519933
Preparation and Crystal Structure of [(Me3Si)2N]2TeCl2.
Pietikainen, Jarkko; Laitinen, Risto S.; Valkonen, Jussi; Acta Chemica Scandinavica 53 (1999) 963–967; doi:

data_1519939
_publ_section_title
;
 Preparation and Crystal Structure of [(Me3Si)2N]2TeCl2.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              963
_journal_page_last               967
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C12 H36 Cl2 N2 Si4 Te'
_chemical_formula_weight         519.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 91.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.517(2)
_cell_length_b                   11.667(2)
_cell_length_c                   24.376(5)
_cell_volume                     2421.8(9)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.644
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1056
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2150
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_gt          0.0917
_cod_data_source_file            Acta-Chem-Scand-1999-53-963-967.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1519939
Effect of Metal on the Ethylene Polymerization Behavior of a Diimine-Based Homogeneous Late Transition Metal Catalyst System
Laine, Timo V.; Klinga, Martti; Maaninen, Arto; Aitola, Erkki; Leskela, Markku; Acta Chemica Scandinavica 53 (1999) 968–973; doi:

data_1519940
_publ_section_title
;
 Effect of Metal on the Ethylene Polymerization Behavior of a
 Diimine-Based Homogeneous Late Transition Metal Catalyst System
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              968
_journal_page_last               973
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C26 H36 N2'
_chemical_formula_weight         376.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 92.89(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.624(2)
_cell_length_b                   12.710(3)
_cell_length_c                   10.868(2)
_cell_volume                     1189.7(5)
_diffrn_ambient_temperature      193
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.061
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_F_000             412
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1222
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_gt          0.1413
_cod_data_source_file            Acta-Chem-Scand-1999-53-968-973-1.cif
_cod_data_source_block           L
_cod_depositor_comments
;
No atomic coordinates in the paper,
a dummy atom was added.
See CCDC-101588
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1519940
Effect of Metal on the Ethylene Polymerization Behavior of a Diimine-Based Homogeneous Late Transition Metal Catalyst System
Laine, Timo V.; Klinga, Martti; Maaninen, Arto; Aitola, Erkki; Leskela, Markku; Acta Chemica Scandinavica 53 (1999) 968–973; doi:

data_1519941
_publ_section_title
;
 Effect of Metal on the Ethylene Polymerization Behavior of a
 Diimine-Based Homogeneous Late Transition Metal Catalyst System
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              968
_journal_page_last               973
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C26 H36 Br2 Co N2'
_chemical_formula_weight         595.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.77(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.864(6)
_cell_length_b                   6.882(4)
_cell_length_c                   19.890(6)
_cell_volume                     2734(2)
_diffrn_ambient_temperature      193
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.565
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             1212
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1414
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_gt          0.1892
_cod_data_source_file            Acta-Chem-Scand-1999-53-968-973-2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No atomic coordinates in the paper,
a dummy atom was added.
See CCDC-101589
;
_cod_original_cell_volume        2735(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1519941
PKU-3: An HCl-Inclusive Aluminoborate for Strecker Reaction Solved by Combining RED and PXRD.
Chen, Hong; Ju, Jing; Meng, Qingpeng; Su, Jie; Lin, Cong; Zhou, Zhengyang; Li, Guobao; Wang, Weilu; Gao, Wenliang; Zeng, Chunmei; Tang, Chiu; Lin, Jianhua; Yang, Tao; Sun, Junliang; Journal of the American Chemical Society 137 (2015) 7047–7050; doi:10.1021/jacs.5b03685

data_4123757
_publ_section_title
;
 PKU-3: An HCl-Inclusive Aluminoborate for Strecker Reaction Solved by
 Combining RED and PXRD.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7047
_journal_page_last               7050
_journal_paper_doi               10.1021/jacs.5b03685
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         Al9B18Cl2O65.24
_chemical_formula_sum            'Al9 B18 Cl2 O65.24'
_chemical_formula_weight         1552.20
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.584380(14)
_cell_length_b                   14.584380(14)
_cell_length_c                   12.222620(17)
_cell_measurement_temperature    150(3)
_cell_volume                     2251.494(4)
_diffrn_ambient_temperature      150(3)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'Beamline I11, Diamond'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82613(1)
_diffrn_reflns_theta_full        34
_diffrn_reflns_theta_max         34
_diffrn_reflns_theta_min         1.5
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_description       needle
_cod_data_source_file            ja5b03685_si_002.cif
_cod_data_source_block           PKU-3_PXRD
_cod_depositor_comments          'Adding full bibliography for 4123757.cif.'
_cod_original_cell_volume        2251.4944(55)
_cod_original_sg_symbol_H-M      P-3c1
_cod_original_formula_sum        Al9B18Cl2O65.24
_cod_database_code               4123757
Structure analysis of a BEC-type germanosilicate zeolite including the location of the flexible organic cations in the channels
Smeets, S.; Koch, L.; Mascello, N.; Sesseg, J.; McCusker, L. B.; Hernández-Rodríguez, M.; Mitchell, S.; Pérez-Ramírez, J.; CrystEngComm 17 (2015) 4865–; doi:10.1039/C5CE00731C

data_7220629
_publ_section_title
;
 Structure analysis of a BEC-type germanosilicate zeolite including the
 location of the flexible organic cations in the channels
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4865
_journal_paper_doi               10.1039/C5CE00731C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_structural     |(C11H29N3)2(OH)2.4F0.4|[Si26.9Ge5.1O64]
_chemical_formula_sum            'C22 H60.4 F0.4 Ge5.1 N6 O66 Si26.9'
_chemical_name_common            'Ge-BEC as synthesized'
_space_group_IT_number           112
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      112
_symmetry_space_group_name_Hall  'P -4 2c'
_symmetry_space_group_name_H-M   'P -4 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.6710(8)
_cell_length_b                   12.6710(8)
_cell_length_c                   13.1674(9)
_cell_volume                     2114.1(2)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  synchrotron
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        40.300
_pd_meas_2theta_range_min        1.300
_pd_meas_number_of_points        10828
_pd_proc_ls_prof_R_factor        0.203
_pd_proc_ls_prof_wR_expected     0.020
_pd_proc_ls_prof_wR_factor       0.236
_refine_ls_number_parameters     100
_refine_ls_number_restraints     80
_cod_data_source_file            c5ce00731c1.cif
_cod_data_source_block           Ge-BEC_as-synthesized
_cod_depositor_comments          'Adding full bibliography for 7220629.cif.'
_cod_original_cell_volume        2114.1(3)
_cod_original_formula_sum        'C22 H60.4 N6 O2 F0.4 Si26.9 Ge5.1 O64'
_cod_database_code               7220629
_pd_meas_wavelength              0.61965(1)
Superconductivity at 94 K in Hg Ba2 Cu O4+delta
Putilin, S.N.; Antipov, E.V.; Chmaissem, O.; Marezio, M.; Nature 362 (1993) 226–228; doi:

data_1520216
_publ_section_title
;
 Superconductivity at 94 K in Hg Ba2 Cu O4+delta
;
_journal_name_full
;
Nature
;
_journal_page_first              226
_journal_page_last               228
_journal_volume                  362
_journal_year                    1993
_chemical_formula_structural     'Ba2 Hg Cu O4.1'
_chemical_formula_sum            'Ba2 Cu Hg O4.1'
_chemical_name_systematic
;
Barium Mercury Copper Oxide (2/1/1/4.1)
;
_space_group_IT_number           123
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   3.87766(4)
_cell_length_b                   3.87766
_cell_length_c                   9.5073(1)
_cell_volume                     142.954(2)
_cod_data_source_file            HgBa2CuO4_1_P4_mmm_DC286.cif
_cod_data_source_block           chateigner
_cod_original_cell_volume        142.95
_cod_original_formula_sum        'Ba2 Cu1 Hg1 O4.1'
_cod_database_code               1520216
Structural Characterization and Rationalization of Formation, Stability, and Transformations of Benperidol Solvates
Be̅rziņš, Agris; Skarbulis, Edgars; Actiņš, Andris; Crystal Growth & Design 15 (2015) 2337–; doi:10.1021/acs.cgd.5b00138

data_4513136
_publ_section_title
;
 Structural Characterization and Rationalization of Formation, Stability,
 and Transformations of Benperidol Solvates
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2337
_journal_paper_doi               10.1021/acs.cgd.5b00138
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C22 H24 F N3 O2, C7 H8 O'
_chemical_formula_sum            'C29 H32 F N3 O3'
_chemical_formula_weight         489.58
_chemical_name_common            'benperidol benzyl alcohol solvate'
_chemical_name_systematic
;
1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}
-1,3-dihydro-2H-benzimidazol-2-one benzyl alcohol solvate
;
_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'
_audit_creation_date             2014-12-15
_audit_creation_method           expo
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   13.7193(4)
_cell_length_b                   51.6467(20)
_cell_length_c                   7.43071(20)
_cell_measurement_temperature    293
_cell_volume                     5265.1(3)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.010225
_pd_meas_2theta_range_max        70.00545
_pd_meas_2theta_range_min        2.50000
_pd_meas_number_of_points        6603
_pd_meas_scan_method             step
_pd_proc_ls_prof_R_factor        0.02427
_pd_proc_ls_prof_wR_expected     0.00734
_pd_proc_ls_prof_wR_factor       0.03356
_refine_ls_goodness_of_fit_all   4.57
_refine_ls_R_factor_all          0.0787
_refine_ls_shift/su_max          0.01
_cod_data_source_file            cg5b00138_si_007.cif
_cod_data_source_block           Benperidol_SBenz
_cod_original_cell_volume        5265.07(30)
_cod_database_code               4513136