LMucko/crystallography-open-database huggingface dataset:
An investigation of H-atom positions in sulfuric acid crystal structures
Hirsch, Tomas K.; Ojamäe, Lars; Acta Crystallographica Section B 60 (2004) 179–183; doi:10.1107/S0108768104000540

data_2102489
_publ_section_title
;
 An investigation of H-atom positions in sulfuric acid crystal
 structures
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              179
_journal_page_last               183
_journal_paper_doi               10.1107/S0108768104000540
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'S1 O4, 2(H5O2), 4(H2O)'
_chemical_formula_structural     'H2 S O4 (H2O)8'
_chemical_formula_sum            'H18 O12 S'
_chemical_formula_weight         242.196
_chemical_name_common            'Sulfuric acid octahydrate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.2165
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.560(4)
_cell_length_b                   10.560(4)
_cell_length_c                   11.952(11)
_cell_volume                     1195.7(13)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0
_cod_data_source_file            na5005.cif
_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 
;
_cod_database_code               2102489
An investigation of H-atom positions in sulfuric acid crystal structures
Hirsch, Tomas K.; Ojamäe, Lars; Acta Crystallographica Section B 60 (2004) 179–183; doi:10.1107/S0108768104000540

data_2102490
_publ_section_title
;
 An investigation of H-atom positions in sulfuric acid crystal
 structures
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              179
_journal_page_last               183
_journal_paper_doi               10.1107/S0108768104000540
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'S1 O4, 2(H3O), 6(H2O)'
_chemical_formula_structural     'H2 S O4 (H2O)8'
_chemical_formula_sum            'H18 O12 S'
_chemical_formula_weight         242.196
_chemical_name_common            'Sulfuric acid octahydrate'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.2165
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.560(4)
_cell_length_b                   10.560(4)
_cell_length_c                   11.952(11)
_cell_volume                     1195.7(13)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0
_cod_data_source_file            na5005.cif
_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 
;
_cod_database_code               2102490
An investigation of H-atom positions in sulfuric acid crystal structures
Hirsch, Tomas K.; Ojamäe, Lars; Acta Crystallographica Section B 60 (2004) 179–183; doi:10.1107/S0108768104000540

data_2102491
_publ_section_title
;
 An investigation of H-atom positions in sulfuric acid crystal
 structures
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              179
_journal_page_last               183
_journal_paper_doi               10.1107/S0108768104000540
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'S1 O4, 2(H3 O), 4.5(H2 O)'
_chemical_formula_structural     'H2 S O4 (H2 O)6.5'
_chemical_formula_sum            'H15 O10.5 S'
_chemical_formula_weight         215.172
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2y'
_symmetry_space_group_name_H-M   'I 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.4202
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8182(10)
_cell_length_b                   26.876(5)
_cell_length_c                   5.9360(10)
_cell_volume                     928.2(3)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0
_cod_data_source_file            na5005.cif
_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 
;
_cod_original_formula_sum        'H15 O10.5 S1'
_cod_database_code               2102491
An investigation of H-atom positions in sulfuric acid crystal structures
Hirsch, Tomas K.; Ojamäe, Lars; Acta Crystallographica Section B 60 (2004) 179–183; doi:10.1107/S0108768104000540

data_2102492
_publ_section_title
;
 An investigation of H-atom positions in sulfuric acid crystal
 structures
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              179
_journal_page_last               183
_journal_paper_doi               10.1107/S0108768104000540
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'S1 O4, 2(H3 O), 4.5(H2 O)'
_chemical_formula_structural     'H2 S O4 (H2 O)6.5'
_chemical_formula_sum            'H15 O10.5 S'
_chemical_formula_weight         215.172
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2y'
_symmetry_space_group_name_H-M   'I 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.4202
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8182(10)
_cell_length_b                   26.876(5)
_cell_length_c                   5.9360(10)
_cell_volume                     928.2(3)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0
_cod_data_source_file            na5005.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The original entry contained _atom_site_aniso_label in a loop
different from the one containing the actual Uij values, and that loop
contained a sole _atom_site_aniso_label tag. This is most probably a
miscronstructed CIF, and the _atom_site_aniso_label should be in the
loop with the Uij values. Since the Uij table contained the same
number of rows as the _atom_site_aniso_label loop, I have transfered
the _atom_site_aniso_label into the Uij loop along with all
values. There is no guarantee however that the order of the labels is
the same as the order of the Uij values listed. Use with caution.

Saulius Gra\<zulis

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
;
_cod_original_formula_sum        'H15 O10.5 S1'
_cod_database_code               2102492
Structural study of Cu~2{-~<i>x</i>}Se alloys produced by mechanical alloying
Machado, K. D.; de Lima, J. C.; Grandi, T. A.; Campos, C. E. M.; Maurmann, C. E.; Gasperini, A. A. M.; Souza, S. M.; Pimenta, A. F.; Acta Crystallographica Section B 60 (2004) 282–286; doi:10.1107/S0108768104007475

data_2102499
_publ_section_title
;
 Structural study of Cu~2{-~<i>x</i>}Se alloys produced by mechanical
 alloying
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              282
_journal_page_last               286
_journal_paper_doi               10.1107/S0108768104007475
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     Cu2Se
_chemical_formula_moiety         Cu2Se
_chemical_formula_structural     Cu2Se
_chemical_formula_sum            'Cu2 Se'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F 2 3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   5.8164(3)
_cell_length_b                   5.8164(3)
_cell_length_c                   5.8164(3)
_cell_volume                     196.772(18)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_cod_data_source_file            av5007.cif
_cod_data_source_block           Cu2Se
_cod_original_sg_symbol_H-M      F23
_cod_original_formula_sum        Cu2Se
_cod_database_code               2102499
Structural study of Cu~2{-~<i>x</i>}Se alloys produced by mechanical alloying
Machado, K. D.; de Lima, J. C.; Grandi, T. A.; Campos, C. E. M.; Maurmann, C. E.; Gasperini, A. A. M.; Souza, S. M.; Pimenta, A. F.; Acta Crystallographica Section B 60 (2004) 282–286; doi:10.1107/S0108768104007475

data_2102500
_publ_section_title
;
 Structural study of Cu~2{-~<i>x</i>}Se alloys produced by mechanical
 alloying
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              282
_journal_page_last               286
_journal_paper_doi               10.1107/S0108768104007475
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     Cu1.8Se
_chemical_formula_moiety         Cu1.8Se
_chemical_formula_structural     Cu1.8Se
_chemical_formula_sum            'Cu1.8 Se'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   5.7762(3)
_cell_length_b                   5.7762(3)
_cell_length_c                   5.7762(3)
_cell_volume                     192.720(17)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_cod_data_source_file            av5007.cif
_cod_data_source_block           Cu1.8Se
_cod_original_sg_symbol_H-M      Fm-3m
_cod_original_formula_sum        Cu1.8Se
_cod_database_code               2102500
30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum
Prof. Clemente Dore Augusto; Prof. Marzotto Armando; Acta Crystallographica Section B 60 (2004) 287–292; doi:10.1107/S0108768104006391

data_2102509
_publ_section_title
;
 30 Space-group corrections: two examples of false polymorphism and one
 of incorrect interpretation of the fine details of an IR spectrum
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              287
_journal_page_last               292
_journal_paper_doi               10.1107/S0108768104006391
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C10 H12 Cu N2 O6 S'
_chemical_formula_sum            'C10 H12 Cu N2 O6 S'
_chemical_formula_weight         351.84
_chemical_name_systematic
;
cis-Diaqua-(2,2-bipyridyl-N,N')-copper sulfate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   ' ?               '
_atom_sites_solution_primary     ' ?               '
_atom_sites_solution_secondary   ' ?               '
_cell_angle_alpha                90
_cell_angle_beta                 101.010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9630(10)
_cell_length_b                   12.4686(16)
_cell_length_c                   14.8540(15)
_cell_measurement_temperature    0
_cell_volume                     1265.9(3)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           MoK\\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_reduction_process
;
 ?
;
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_type   ' ?               '
_exptl_crystal_colour            ' ?               '
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'nt Measured'
_exptl_crystal_description       ' ?               '
_exptl_crystal_F_000             668
_refine_ls_abs_structure_Flack   nne
_refine_ls_extinction_method     ' ?               '
_refine_ls_hydrogen_treatment    'see text         '
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            bs0022.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monclinic' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2102509
30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum
Prof. Clemente Dore Augusto; Prof. Marzotto Armando; Acta Crystallographica Section B 60 (2004) 287–292; doi:10.1107/S0108768104006391

data_2102512
_publ_section_title
;
 30 Space-group corrections: two examples of false polymorphism and one
 of incorrect interpretation of the fine details of an IR spectrum
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              287
_journal_page_last               292
_journal_paper_doi               10.1107/S0108768104006391
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C20 H30 O2'
_chemical_formula_sum            'C20 H30 O2'
_chemical_formula_weight         302.44
_chemical_name_systematic
;
(R*,R*)-4,4'-Bi(1-t-butylcyclohexen-3-one)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   ' ?               '
_atom_sites_solution_primary     ' ?               '
_atom_sites_solution_secondary   ' ?               '
_cell_angle_alpha                90
_cell_angle_beta                 91.430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.8690(10)
_cell_length_b                   5.771(3)
_cell_length_c                   11.758(5)
_cell_measurement_temperature    0
_cell_volume                     1890.5(13)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           MoK\\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_reduction_process
;
 ?
;
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   ' ?               '
_exptl_crystal_colour            ' ?               '
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_density_method    'nt Measured'
_exptl_crystal_description       ' ?               '
_exptl_crystal_F_000             544
_refine_ls_abs_structure_Flack   nne
_refine_ls_extinction_method     ' ?               '
_refine_ls_hydrogen_treatment    'see text         '
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            bs0022.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monclinic' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2102512
30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum
Prof. Clemente Dore Augusto; Prof. Marzotto Armando; Acta Crystallographica Section B 60 (2004) 287–292; doi:10.1107/S0108768104006391

data_2102513
_publ_section_title
;
 30 Space-group corrections: two examples of false polymorphism and one
 of incorrect interpretation of the fine details of an IR spectrum
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              287
_journal_page_last               292
_journal_paper_doi               10.1107/S0108768104006391
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C23 H32 Cl Cu N4 1+,Cl 1-,H2 O'
_chemical_formula_sum            'C23 H34 Cl2 Cu N4 O'
_chemical_formula_weight         514.98
_chemical_name_systematic
;
N-(3-Aminpropyl)-N'-3-(anthracen-9-ylmethyl)aminpropylethane-1,2-diamin)-
chloro-copper chloride monhydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   ' ?               '
_atom_sites_solution_primary     ' ?               '
_atom_sites_solution_secondary   ' ?               '
_cell_angle_alpha                90
_cell_angle_beta                 108.020(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6300(18)
_cell_length_b                   16.610(2)
_cell_length_c                   16.972(3)
_cell_measurement_temperature    0
_cell_volume                     4994.3(12)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           MoK\\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_reduction_process
;
 ?
;
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_type   ' ?               '
_exptl_crystal_colour            ' ?               '
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'nt Measured'
_exptl_crystal_description       ' ?               '
_exptl_crystal_F_000             2152
_refine_ls_abs_structure_Flack   nne
_refine_ls_extinction_method     ' ?               '
_refine_ls_hydrogen_treatment    'see text         '
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            bs0022.cif
_cod_data_source_block           5
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monclinic' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2102513
30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum
Prof. Clemente Dore Augusto; Prof. Marzotto Armando; Acta Crystallographica Section B 60 (2004) 287–292; doi:10.1107/S0108768104006391

data_2102518
_publ_section_title
;
 30 Space-group corrections: two examples of false polymorphism and one
 of incorrect interpretation of the fine details of an IR spectrum
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              287
_journal_page_last               292
_journal_paper_doi               10.1107/S0108768104006391
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C18 H22 N2 O8 Zn2'
_chemical_formula_sum            'C18 H22 N2 O8 Zn2'
_chemical_formula_weight         525.16
_chemical_name_systematic
;
catena-((mu!2$-Acetato-O,O')-(acetato-O,O')-(pyridine)-zinc(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'
_atom_sites_solution_hydrogens   ' ?               '
_atom_sites_solution_primary     ' ?               '
_atom_sites_solution_secondary   ' ?               '
_cell_angle_alpha                90
_cell_angle_beta                 99.02(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.626(2)
_cell_length_b                   28.871(8)
_cell_length_c                   8.868(3)
_cell_measurement_temperature    0
_cell_volume                     2181.2(11)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_radiation_type           MoK\\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
 ?
;
_exptl_absorpt_coefficient_mu    2.242
_exptl_absorpt_correction_type   ' ?               '
_exptl_crystal_colour            ' ?               '
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'nt Measured'
_exptl_crystal_description       ' ?               '
_exptl_crystal_F_000             984
_refine_ls_abs_structure_Flack   nne
_refine_ls_extinction_method     ' ?               '
_refine_ls_hydrogen_treatment    'see text         '
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            bs0022.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monclinic' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2102518