LMucko/crystallography-open-database huggingface dataset:
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103415
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C23 H24 O'
_chemical_name_systematic
;
4-Methyl-2,6-bis(4-methylbenzylidene)cyclohexanone
;
_space_group_IT_number           36
_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                   19.531
_cell_length_b                   11.459
_cell_length_c                   8.067
_cell_volume                     1805.441
_diffrn_ambient_temperature      298
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_5
_cod_original_cell_volume        1805.44
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_original_formula_sum        ' C23 H24 O '
_cod_database_code               2103415
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103416
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C24 H28 N2 O'
_chemical_name_systematic
;
2,6-bis(4-dimethylaminobenzylidene)cyclohexanone
;
_space_group_IT_number           36
_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                   21.838
_cell_length_b                   9.291
_cell_length_c                   9.647
_cell_volume                     1957.346
_diffrn_ambient_temperature      298
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_6
_cod_original_cell_volume        1957.35
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_original_formula_sum        ' C24 H28 N2 O '
_cod_database_code               2103416
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103417
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C12 H18 Cr K N2 O9'
_chemical_formula_weight         425.38
_chemical_name_systematic
;
K[Cr(tetramethylenediamine-N,N,N',N'-tetraacetate)].H2O
;
_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                99.26
_cell_angle_beta                 108.92
_cell_angle_gamma                87.40
_cell_formula_units_Z            2
_cell_length_a                   9.674
_cell_length_b                   12.942
_cell_length_c                   6.994
_cell_volume                     817.529
_diffrn_ambient_temperature      296
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_7
_cod_original_cell_volume        817.6
_cod_original_sg_symbol_H-M      P-1bar
_cod_database_code               2103417
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103418
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C48 H48 N4'
_chemical_formula_weight         680.934
_chemical_name_systematic
;
{2(11,11-dimethyl-3,4:8,9-dibenzobicyclo[4.4.1]undeca-3,8-diene)-
(tetracyanoethylene)}
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.391
_cell_angle_beta                 95.457
_cell_angle_gamma                93.973
_cell_formula_units_Z            1
_cell_length_a                   9.409
_cell_length_b                   13.743
_cell_length_c                   7.519
_cell_volume                     933.127
_diffrn_ambient_temperature      293
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_8
_cod_original_cell_volume        933.13
_cod_original_sg_symbol_H-M      P-1bar
_cod_database_code               2103418
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103419
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C36 H20 Mn4 O12 S4'
_chemical_name_systematic
;
Tetrakis(-phenylsulfido)tricarbonyl-manganese
;
_space_group_IT_number           15
_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                 108.28
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.529
_cell_length_b                   22.081
_cell_length_c                   16.544
_cell_volume                     3999.097
_diffrn_ambient_temperature      295
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_9
_cod_original_cell_volume        3999.1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2103419
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103420
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C24 H18 Cl2 Cu N4 O9'
_chemical_name_systematic
;
[Cu(H2O)(phenanthroline)2](ClO4)2
;
_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                 100.10
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.177
_cell_length_b                   8.199
_cell_length_c                   16.246
_cell_volume                     2514.810
_diffrn_ambient_temperature      300
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_10
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

 Added _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09
;
_cod_original_cell_volume        2514.81
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        ' C24 H18 Cl2 Cu  N4 O9'
_cod_database_code               2103420
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103421
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C43 H54 N6 Ni O13'
_chemical_formula_weight         921.63
_chemical_name_systematic
;
{[Ni(1,4-bis(4-pyridyl)benzene)2-(H2O)2](benzene).-5MeOH.2(NO3)2}
;
_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                 114.785
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.854
_cell_length_b                   15.626
_cell_length_c                   19.144
_cell_volume                     4577.364
_diffrn_ambient_temperature      193
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_11
_cod_original_cell_volume        4577.5
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        ' C43 H54 N6 Ni O13'
_cod_database_code               2103421
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103422
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C60 H42 N8 Ni O10'
_chemical_formula_weight         1093.73
_chemical_name_systematic
;
{[Ni(1,4-bis(4-pyridyl)anthracene)2(NO3)2].2(nitrobenzene)}
;
_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                 99.604
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6359
_cell_length_b                   24.875
_cell_length_c                   15.217
_cell_volume                     5089.159
_diffrn_ambient_temperature      193
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_12
_cod_original_cell_volume        5089.0
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2103422
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103423
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C18 H12 N10 O14'
_chemical_name_systematic
;
2,2'-Bi-1H-imidazolium dipicrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.66
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.522
_cell_length_b                   5.459
_cell_length_c                   8.781
_cell_volume                     1119.930
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_13
_cod_original_cell_volume        1120.0
_cod_original_sg_symbol_H-M      P2(1)/a
_cod_database_code               2103423
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103424
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C30 H32 I2 N20'
_chemical_name_systematic
;{tris(2,2'-bi-1H-imidazole) bis(2-(2-1H-imidazolyl)-1H-imidazolium)
 bis(iodide)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.06
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.422
_cell_length_b                   12.304
_cell_length_c                   5.071
_cell_volume                     1831.137
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_14
_cod_original_cell_volume        1831.1
_cod_original_sg_symbol_H-M      P2(1)/a
_cod_original_formula_sum        'C30 H32 N20 I2'
_cod_database_code               2103424
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103425
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C24 H16 Cd Cs N4 S20'
_chemical_formula_weight         1247.0
_chemical_name_systematic
;
_-( bis(ethylenedithio)tetrafulvalene)2 (CsCd)(SCN)4
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.51
_cell_angle_beta                 102.92
_cell_angle_gamma                99.65
_cell_formula_units_Z            1
_cell_length_a                   8.982
_cell_length_b                   20.803
_cell_length_c                   5.794
_cell_volume                     1039.071
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_15
_cod_original_cell_volume        1039.0
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C24 H16 N4 S20 Cs Cd'
_cod_database_code               2103425
The incommensurate modulation of the structure of Sr~2~Nb~2~O~7~
Daniels, Peter; Tamazyan, Rafael; Kuntscher, Christine A.; Dressel, Martin; Lichtenberg, Frank; van Smaalen, Sander; Acta Crystallographica Section B 58 (2002) 970–976; doi:10.1107/S010876810201741X

data_2103479
_publ_section_title
;
 The incommensurate modulation of the structure of Sr~2~Nb~2~O~7~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              970
_journal_page_last               976
_journal_paper_doi               10.1107/S010876810201741X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'Nb2 O7 Sr2'
_chemical_formula_weight         473
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9544(7)
_cell_length_b                   26.767(6)
_cell_length_c                   5.6961(8)
_cell_volume                     602.92(19)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     0.5
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.21
_cod_data_source_file            ck0015.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2103479
_cod_database_fobs_code          2103479
Crystal structure of the inclusion complex of β-cyclodextrin with mefenamic acid from high-resolution synchrotron powder-diffraction data in combination with molecular-mechanics calculations
Pop, Mihaela M.; Goubitz, Kees; Borodi, Gheorghe; Bogdan, Mircea; De Ridder, Dirk J. A.; Peschar, Rene; Schenk, Henk; Acta Crystallographica Section B 58 (2002) 1036–1043; doi:10.1107/S010876810201947X

data_2103488
_publ_section_title
;
 Crystal structure of the inclusion complex of \b-cyclodextrin with
 mefenamic acid from high-resolution synchrotron powder-diffraction
 data in combination with molecular-mechanics calculations
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1036
_journal_page_last               1043
_journal_paper_doi               10.1107/S010876810201947X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C55.5 H13.5 N0.9 O36.8'
_chemical_formula_weight         1281.59
_chemical_name_systematic
;
 \b-cyclodextrin mefenamic acid inclusion complex
;
_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                90.0
_cell_angle_beta                 98.976(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   15.4797(9)
_cell_length_b                   25.5892(15)
_cell_length_c                   9.2973(5)
_cell_measurement_temperature    295
_cell_volume                     3637.7(4)
_computing_cell_refinement       MRIA
_computing_data_reduction        MRIA
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  GSAS
_computing_structure_solution    MRIA
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'ESRF BM16'
_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800807
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   6.08
_refine_ls_number_parameters     141
_refine_ls_number_restraints     126
_refine_ls_shift/esd_max         0.32
_refine_ls_shift/esd_mean        0.04
_reflns_number_observed          2446
_cod_data_source_file            na0142.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     p_2yb
_cod_original_sg_symbol_H-M      P_21
_cod_database_code               2103488