LMucko/crystallography-open-database huggingface dataset:
Structures of Five ω-Phthalimidoaliphatic Carboxylic Acids
Feeder, N.; Jones, W.; Acta Crystallographica Section C 52 (1996) 913–919; doi:10.1107/S010827019501626X

data_2004746
_publ_section_title
;
 Structures of Five \w-Phthalimidoaliphatic Carboxylic Acids
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              913
_journal_page_last               919
_journal_paper_doi               10.1107/S010827019501626X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C14 H15 N O4'
_chemical_formula_weight         261.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.055(8)
_cell_length_b                   4.662(1)
_cell_length_c                   28.067(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     2658.4(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5192
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.835
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     354
_refine_ls_number_reflns         1242
_refine_ls_R_factor_obs          0.080
_refine_ls_shift/esd_max         0.207
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.080
_reflns_number_observed          1242
_reflns_number_total             5095
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            hu1020.cif
_cod_data_source_block           hu1020e
_cod_original_cell_volume        2658
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H15 N1 O4'
_cod_database_code               2004746
Ba~3~Ga~2~N~4~
Yamane, H.; DiSalvo, F. J.; Acta Crystallographica, Section C: Crystal Structure Communications 52 (1996) 760–761; doi:10.1107/S0108270195015915}

data_2004796
_publ_section_title
;
 Ba~3~Ga~2~N~4~
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   4
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              760
_journal_page_last               761
_journal_paper_doi               10.1107/S0108270195015915}
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Ba3 Ga2 N4'
_chemical_formula_weight         607.50
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2010(12)
_cell_length_b                   10.511(2)
_cell_length_c                   10.070(2)
_cell_measurement_temperature    293(2)
_cell_volume                     656.3(2)
_exptl_crystal_density_diffrn    6.148
_cod_database_code               2004796
_cod_duplicate_entry 1005032
Anionic Iridium Monohydrides
Robert D. Simpson; William J. Marshall; Amy A. Farischon; D. Christopher Roe; Vladimir V. Grushin; Inorganic Chemistry 38 (1999) 4171–4173; doi:10.1021/ic990068j

data_4322233
_publ_section_title
;
 Anionic Iridium Monohydrides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4171
_journal_page_last               4173
_journal_paper_doi               10.1021/ic990068j
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C37 H85 I3 Ir N O P2'
_chemical_formula_weight         1194.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_block_code                98204
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0
_audit_creation_date             '15-FEB-1999 12:47'
_audit_creation_method           'From calabrese Z files   using ZC'
_cell_angle_alpha                106.26(1)
_cell_angle_beta                 92.12(1)
_cell_angle_gamma                96.58(1)
_cell_formula_units_Z            2
_cell_length_a                   12.946(1)
_cell_length_b                   16.178(1)
_cell_length_c                   12.396(1)
_cell_volume                     2469.5(3)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  1.76
_diffrn_reflns_number            26136
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         1.60
_exptl_crystal_colour            red/orange
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.85
_refine_ls_goodness_of_fit_obs   2.05
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5550
_refine_ls_R_factor_obs          3.49
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      biweight
_refine_ls_wR_factor_obs         3.90
_reflns_number_gt                24227
_reflns_number_total             26136
_reflns_threshold_expression     I>3.00\sI
_cod_data_source_file            ic990068j.cif
_cod_data_source_block           Ir1I3P2O1N1C37H85
_cod_original_cell_volume        2469.49
_cod_original_formula_sum        'Ir1  I3  P2  O1  N1  C37  H85 '
_cod_database_code               4322233
Rb~3~H(SeO~4~)~2~ at 4K by Neutron Powder Diffraction
Melzer, R.; Sonntag, R.; Knight, K. S.; Acta Crystallographica Section C 52 (1996) 1061–1063; doi:10.1107/S0108270195011085

data_2004884
_publ_section_title
;
 Rb~3~H(SeO~4~)~2~ at 4K by Neutron Powder Diffraction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1061
_journal_page_last               1063
_journal_paper_doi               10.1107/S0108270195011085
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'H O8 Rb3 Se2'
_chemical_formula_sum            'H O8 Rb3 Se2'
_chemical_formula_weight         543.32
_chemical_name_systematic        Trirubidiumhydrogendiselenide
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 102.8246(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.38719(8)
_cell_length_b                   6.03925(2)
_cell_length_c                   15.29563(7)
_cell_measurement_reflns_used    'whole diffractogram'
_cell_measurement_temperature    4
_cell_measurement_theta_max      2.52
_cell_measurement_theta_min      0.66
_cell_volume                     935.572(9)
_computing_structure_refinement
'TF12LS (Mark 4.12) (David, Ibberson & Matthewman, 1992)'
_diffrn_measurement_device
'high-resolution powder diffractometer (HRPD) at ISIS'
_diffrn_measurement_method       'Measurement method: Neutron scattering'
_diffrn_reflns_number            1731
_exptl_crystal_density_diffrn    3.857
_exptl_crystal_description       powder
_refine_ls_number_parameters     46
_refine_ls_structure_factor_coef \c^2^
_cod_data_source_file            jz1057.cif
_cod_data_source_block           structure
_cod_depositor_comments
;

  Updating the extended H-M symbol to be consistent with the cell
  angles provided, and adding the full symmetry operator list (the
  original incomplete symop list is consisten with the described
  spacegroup and yields this spacegroup upon combining all possible
  symop multiplications).

  After this change the computation of the summary composition yields
  the same formula as in the title of the paper, which makes sense
  (the provided _chemical_formula_sum seems to lack one hydrogen).

  Saulius Gra\<zulis
  2014-06-18

;
_cod_original_cell_volume        935.572
_cod_original_sg_symbol_H-M      'A 2/a'
_cod_database_code               2004884
Yttrium and Titanium Bismuthates with Structures Related to β-Bi~2~O~3~
Ducke, J.; Trömel, M.; Hohlwein, D.; Kizler, P.; Acta Crystallographica Section C 52 (1996) 1329–1331; doi:10.1107/S0108270195011267

data_2005005
_publ_section_title
;
 Yttrium and Titanium Bismuthates with Structures Related to
 \b-Bi~2~O~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1329
_journal_page_last               1331
_journal_paper_doi               10.1107/S0108270195011267
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Bi7.68 O12.16 Ti0.32'
_chemical_formula_weight         1814.8
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.7069(6)
_cell_length_b                   7.7069(6)
_cell_length_c                   5.6735(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      3
_cell_measurement_wavelength     1.54056
_cell_volume                     336.98(4)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2167
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         35.58
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    8.942
_refine_ls_number_parameters     9
_refine_ls_number_reflns         '32 groups of'
_refine_ls_R_factor_obs          0.043
_refine_ls_structure_factor_coef Inet
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1066.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Correcting the _atom_site_Wyckoff_symbol data item values by recording the
 incorrectly placed site symmetry multiplicity values using a
 separate _atom_site_site_symmetry_multiplicity data item.

 Antanas Vaitkus,
 2018-07-02

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        336.98
_cod_original_formula_sum        'Bi7.68 Ti0.32 O12.16'
_cod_database_code               2005005
Les Composés de la Metformine avec les Ions Co^II^, Cu^II^ et Ni^II^
Lemoine, P.; Chiadmi, M.; Bissery, V.; Tomas, A.; Viossat, B.; Acta Crystallographica Section C 52 (1996) 1430–1436; doi:10.1107/S0108270195008377

data_2005047
_publ_section_title
;
 Les Compos\'es de la Metformine avec les Ions Co^II^, Cu^II^ et Ni^II^
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1430
_journal_page_last               1436
_journal_paper_doi               10.1107/S0108270195008377
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C4 H11 Cl2 Cu N5'
_chemical_formula_weight         263.6
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 115.25(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.727(1)
_cell_length_b                   16.675(5)
_cell_length_c                   8.023(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      0
_cell_volume                     935.0(4)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3007
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        >2
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.87
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            bleue
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      1.85(2)
_exptl_crystal_description       parall\'elip\`ede
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1798
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.00239
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1798
_reflns_number_total             2833
_reflns_observed_criterion       '[I >= 4\a(I)]'
_cod_data_source_file            pa1186.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005047
Les Composés de la Metformine avec les Ions Co^II^, Cu^II^ et Ni^II^
Lemoine, P.; Chiadmi, M.; Bissery, V.; Tomas, A.; Viossat, B.; Acta Crystallographica Section C 52 (1996) 1430–1436; doi:10.1107/S0108270195008377

data_2005048
_publ_section_title
;
 Les Compos\'es de la Metformine avec les Ions Co^II^, Cu^II^ et Ni^II^
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1430
_journal_page_last               1436
_journal_paper_doi               10.1107/S0108270195008377
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C8 H26 Cl2 Cu N10 O2'
_chemical_formula_weight         428.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2n'
_symmetry_space_group_name_H-M   'P 1 1 21/n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                95.83(6)
_cell_formula_units_Z            2
_cell_length_a                   15.059(9)
_cell_length_b                   5.153(5)
_cell_length_c                   11.570(9)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      8.2
_cell_measurement_theta_min      2.2
_cell_volume                     893.2(12)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1664
_diffrn_reflns_theta_max         12.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.754
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orang\'ee
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_meas      1.57(2)
_exptl_crystal_description       parall\'el\'epip\'edique
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_number_parameters     107
_refine_ls_number_reflns         773
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          773
_reflns_number_total             1573
_reflns_observed_criterion       I>4\s(I)
_cod_data_source_file            pa1186.cif
_cod_data_source_block           III
_cod_original_cell_volume        893.0(10)
_cod_database_code               2005048
Les Composés de la Metformine avec les Ions Co^II^, Cu^II^ et Ni^II^
Lemoine, P.; Chiadmi, M.; Bissery, V.; Tomas, A.; Viossat, B.; Acta Crystallographica Section C 52 (1996) 1430–1436; doi:10.1107/S0108270195008377

data_2005049
_publ_section_title
;
 Les Compos\'es de la Metformine avec les Ions Co^II^, Cu^II^ et Ni^II^
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1430
_journal_page_last               1436
_journal_paper_doi               10.1107/S0108270195008377
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C8 H23 Cl N10 Ni O'
_chemical_formula_weight         369.52
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 104.8(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.449(4)
_cell_length_b                   7.440(5)
_cell_length_c                   15.811(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      9.1
_cell_measurement_theta_min      2.0
_cell_volume                     1529.6(14)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            948
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.4
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orang\'e
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_density_meas      1.61(2)
_exptl_crystal_description       parall\'el\'epip\'edique
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.91
_refine_ls_number_parameters     96
_refine_ls_number_reflns         537
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          537
_reflns_number_total             948
_reflns_observed_criterion       I>4\s(I)
_cod_data_source_file            pa1186.cif
_cod_data_source_block           IV
_cod_original_cell_volume        1530(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005049
LiMoP~2~O~7~
; Acta Crystallographica C 52 (1996) 1593–1594; doi:

data_2005114
_publ_section_title
;
LiMoP~2~O~7~
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1593
_journal_page_last               1594
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Li Mo O7 P2'
_chemical_formula_weight         277
_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                 109.33(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8984(4)
_cell_length_b                   8.3919(8)
_cell_length_c                   7.034(1)
_cell_measurement_temperature    294
_cell_volume                     272.83(7)
_exptl_crystal_density_diffrn    3.36
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'Li Mo P2 O7'
_cod_database_code               2005114