LMucko/crystallography-open-database huggingface dataset:
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103216
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C18 H16'
_chemical_name_systematic
cis-transoid-cis-Cyclobuta(1,2-a;3,4-a')di-indene
_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                 97.60
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.162
_cell_length_b                   6.320
_cell_length_c                   13.647
_cell_volume                     612.289
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_55S
_cod_original_sg_symbol_H-M      'P21/n   '
_cod_original_formula_sum        ' C18 H16 '
_cod_database_code               2103216
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103217
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     '(C5 (C H3)5) Ta (S (C4 H9))3 (O (C4 H9))'
_chemical_formula_sum            'C26 H51 O S3 Ta'
_chemical_name_systematic        ' ?   '
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.39
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.134
_cell_length_b                   12.078
_cell_length_c                   27.740
_cell_volume                     3057.627
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_56S
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-04

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-04
;
_cod_original_sg_symbol_H-M      'P2/c   '
_cod_original_formula_sum        (C5Me5)Ta(S-t-Bu)3(O-n-Bu)
_cod_database_code               2103217
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103218
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C26 H38 O8'
_chemical_formula_sum            'C26 H38 O8'
_chemical_name_systematic        Tetra-t-butylbenzenetetracarboxylate
_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                 95.14
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.696
_cell_length_b                   10.450
_cell_length_c                   11.176
_cell_volume                     1360.474
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_57S
_cod_depositor_comments
;
 Adding the _chemical_formula_moiety and _chemical_formula_sum data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-03
;
_cod_original_sg_symbol_H-M      'P21/c   '
_cod_database_code               2103218
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103219
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C24 H38 B2 F8 N4 O Pd'
_chemical_name_systematic
;
N,N'-dibenzyl-4-methyl-4-azaheptane-1,7-diamine)
(dimethylformamide)(BF4)2
;
_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                 102.07
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.173
_cell_length_b                   13.096
_cell_length_c                   10.826
_cell_volume                     2935.488
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_58S
_cod_original_sg_symbol_H-M      'P21/n   '
_cod_original_formula_sum        ' PdF8ON4C24B2H38    '
_cod_database_code               2103219
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103220
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C8 H20 Ni P2 S2'
_chemical_name_systematic
'Bis(2-(dimethylphosphino)ethane-1-thiolato)Ni(II)'
_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                 92.83
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.897
_cell_length_b                   10.578
_cell_length_c                   10.895
_cell_volume                     678.785
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_59S
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-04

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-04
;
_cod_original_sg_symbol_H-M      'P21/n '
_cod_original_formula_sum        ' C8H20NiP2S2'
_cod_database_code               2103220
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103221
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C14 H30 N2 O11 Sn2'
_chemical_name_systematic        ?
_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                 92.923
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.377
_cell_length_b                   7.563
_cell_length_c                   15.642
_cell_volume                     2171.179
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_60S
_cod_depositor_comments
;
 Adding the _chemical_formula_sum data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-03
;
_cod_original_sg_symbol_H-M      'P21/c   '
_cod_database_code               2103221
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103222
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C15 H17 N O2 S'
_chemical_name_systematic
6-Methyl-4-(morpholinomethyl)-2H-1-benzothiopyran-2-one
_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                 80.748
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.336
_cell_length_b                   16.871
_cell_length_c                   7.287
_cell_volume                     1375.506
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_61S
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-04

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-04
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C15 H17 N1 O2 S1'
_cod_database_code               2103222
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103223
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     '[C30 H26 Cl Cu2 N6 O6] [Cl O4] (H2 O)'
_chemical_formula_sum            'C30 H28 Cl2 Cu2 N6 O11'
_chemical_name_systematic
;
(\m2-\a,\a'-bis((Di-2-pyridyl)methylamino)-m-xylene)-bis(\m2-hydroxo)-
(\m2-perchlorato-O,O')-di-copper(ii) perchlorate monohydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.763
_cell_length_b                   14.188
_cell_length_c                   14.275
_cell_volume                     3395.072
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_62s
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-04

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-04
;
_cod_original_sg_symbol_H-M      'Pnma   '
_cod_original_formula_sum        ' [C30 H26ClCu2N6O6]+[ClO4 ]-.H2O '
_cod_database_code               2103223
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103224
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C8 H12 Cl3 N4 S2 Sb'
_chemical_name_systematic
;
 Trichloro-bis(3-methylimidazole-2-thione-S)Sb(III)
;
_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            8
_cell_length_a                   9.738
_cell_length_b                   23.630
_cell_length_c                   13.584
_cell_volume                     3125.800
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_63S
_cod_depositor_comments
;
 Adding the _chemical_formula_sum data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-03

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

Atom coordinates were aberrant. Axes were interchanged and the coordinates
were multiplied by a 10^5 factor.
Once fixed these issues, the molecule is decently represented. miguel.
.
;
_cod_original_sg_symbol_H-M      'Pbca   '
_cod_database_code               2103224
Structure of compounds <i>E</i>(SnMe~3~)~4~ (<i>E</i> = Si, Ge) as seen by high-resolution X-ray powder diffraction and solid-state NMR
Dinnebier, Robert E.; Bernatowicz, Piotr; Helluy, Xavier; Sebald, Angelika; Wunschel, Markus; Fitch, Andy; van Smaalen, Sander; Acta Crystallographica Section B 58 (2002) 52–61; doi:10.1107/S0108768101016688

data_2103243
_publ_section_title
;
 Structure of compounds <i>E</i>(SnMe~3~)~4~ (<i>E</i> = Si, Ge) as
 seen by high-resolution X-ray powder diffraction and solid-state NMR
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              52
_journal_page_last               61
_journal_paper_doi               10.1107/S0108768101016688
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'Si1 Sn4 C12 H36'
_chemical_formula_structural     Si(Sn(CH3)3)4
_chemical_formula_sum            'C12 H36 Si Sn4'
_chemical_formula_weight         683.3
_chemical_name_common            tetrakis(trimethylstannyl)silane)
_chemical_name_systematic        ?
_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                90.4769(4)
_cell_angle_beta                 111.6724(4)
_cell_angle_gamma                89.9877(6)
_cell_formula_units_Z            2
_cell_length_a                   9.92009(7)
_cell_length_b                   14.51030(10)
_cell_length_c                   9.13585(7)
_cell_measurement_temperature    295
_cell_volume                     1222.038(16)
_computing_cell_refinement       GSAS
_computing_structure_refinement  GSAS
_computing_structure_solution    DASH
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'ESRF BBM16'
_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .491213(2)
_exptl_absorpt_coefficient_mu    8.09
_exptl_absorpt_correction_type   none
_refine_ls_goodness_of_fit_all   1.558
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_constraints    0
_refine_ls_number_parameters     55
_refine_ls_number_restraints     46
_refine_ls_shift/su_max          .04
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            os0078.cif
_cod_data_source_block           sisnme
_cod_original_cell_volume        1222.04(2)
_cod_original_formula_sum        'C12 H36 Si1 Sn4'
_cod_database_code               2103243
Structure of compounds <i>E</i>(SnMe~3~)~4~ (<i>E</i> = Si, Ge) as seen by high-resolution X-ray powder diffraction and solid-state NMR
Dinnebier, Robert E.; Bernatowicz, Piotr; Helluy, Xavier; Sebald, Angelika; Wunschel, Markus; Fitch, Andy; van Smaalen, Sander; Acta Crystallographica Section B 58 (2002) 52–61; doi:10.1107/S0108768101016688

data_2103244
_publ_section_title
;
 Structure of compounds <i>E</i>(SnMe~3~)~4~ (<i>E</i> = Si, Ge) as
 seen by high-resolution X-ray powder diffraction and solid-state NMR
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              52
_journal_page_last               61
_journal_paper_doi               10.1107/S0108768101016688
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'Ge1 Sn4 C12 H36'
_chemical_formula_structural     Ge(Sn(CH3)3)4
_chemical_formula_sum            'C12 H36 Ge Sn4'
_chemical_formula_weight         727.9
_chemical_name_common            tetrakis(trimethylstannyl)germane)
_chemical_name_systematic        ?
_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                90.5339(3)
_cell_angle_beta                 111.7308(3)
_cell_angle_gamma                90.0049(4)
_cell_formula_units_Z            2
_cell_length_a                   9.94457(5)
_cell_length_b                   14.52927(8)
_cell_length_c                   9.16021(5)
_cell_measurement_temperature    295
_cell_volume                     1229.413(12)
_computing_cell_refinement       GSAS
_computing_structure_refinement  GSAS
_computing_structure_solution    DASH
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'ESRF BBM16'
_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .491213(2)
_exptl_absorpt_coefficient_mu    10.5
_exptl_absorpt_correction_type   none
_refine_ls_goodness_of_fit_all   .869
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_constraints    0
_refine_ls_number_parameters     55
_refine_ls_number_restraints     46
_refine_ls_shift/su_max          .03
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            os0078.cif
_cod_data_source_block           gesnme
_cod_original_cell_volume        1229.410(10)
_cod_original_formula_sum        'C12 H36 Ge1 Sn4'
_cod_database_code               2103244
Single-crystal study of the <i>m</i> = 2 tubular cobalt oxide, Bi~4~Sr~12~Co~8~O~30{-~δ}
Perez, O.; Masset, A. C.; Leligny, H.; Baldinozzi, G.; Pelloquin, D.; Dutheil, M.; Acta Crystallographica Section B 58 (2002) 191–197; doi:10.1107/S0108768101018444

data_2103256
_publ_section_title
;
 Single-crystal study of the <i>m</i> = 2 tubular cobalt oxide,
 Bi~4~Sr~12~Co~8~O~30{-~\d}
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              191
_journal_page_last               197
_journal_paper_doi               10.1107/S0108768101018444
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'Bi Co2 O8.25 Sr3'
_chemical_formula_weight         721.7
_space_group_IT_number           21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 2'
_symmetry_space_group_name_H-M   'C 2 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.4782
_cell_length_b                   23.4857
_cell_length_c                   5.5171
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_volume                     3042.140
_diffrn_measurement_device       'CCD camera system'
_diffrn_measurement_device_type  'Brucker-SMART diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_number            27412
_exptl_absorpt_coefficient_mu    49.801
_exptl_absorpt_correction_T_max  0.200
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   'Gaussian Integration'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.301
_exptl_crystal_description       needle
_exptl_crystal_F_000             4976
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         5.6
_refine_diff_density_min         -5.6
_refine_ls_extinction_coef       0.040441
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.66
_refine_ls_goodness_of_fit_ref   2.66
_refine_ls_number_parameters     165
_refine_ls_number_reflns         5185
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0490
_reflns_number_observed          5185
_reflns_number_total             13706
_reflns_observed_criterion       3
_cod_data_source_file            ck0008.cif
_cod_data_source_block           I
_cod_original_cell_volume        3042.14
_cod_original_sg_symbol_H-M      C222
_cod_original_formula_sum        'Bi1 Co2 Sr3 O8.25'
_cod_database_code               2103256
_cod_database_fobs_code          2103256