LMucko/crystallography-open-database huggingface dataset:
Electron-density distribution in fluorobenzene derivatives
Kubota, M.; Ohba, S.; Acta Crystallographica Section B 48 (1992) 849–854; doi:10.1107/S0108768192006062

data_2100866
_publ_section_title
;
 Electron-density distribution in fluorobenzene derivatives
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              849
_journal_page_last               854
_journal_paper_doi               10.1107/S0108768192006062
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C7 H6 F N O'
_chemical_formula_weight         139.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.584(2)
_cell_length_b                   7.601(3)
_cell_length_c                   8.903(2)
_cell_volume                     647.9(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.109
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_F_000             288
_cod_data_source_file            as0604.cif
_cod_data_source_block           as0604c
_cod_original_formula_sum        'C7 H6 F1 N1 O1'
_cod_database_code               2100866
Electron-density distribution in fluorobenzene derivatives
Kubota, M.; Ohba, S.; Acta Crystallographica Section B 48 (1992) 849–854; doi:10.1107/S0108768192006062

data_2100867
_publ_section_title
;
 Electron-density distribution in fluorobenzene derivatives
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              849
_journal_page_last               854
_journal_paper_doi               10.1107/S0108768192006062
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C6 H5 Cl F N'
_chemical_formula_weight         145.6
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.608(5)
_cell_length_b                   15.757(6)
_cell_length_c                   5.303(2)
_cell_volume                     1220.6(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.538
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_F_000             592
_cod_data_source_file            as0604.cif
_cod_data_source_block           as0604d
_cod_original_formula_sum        'C6 H5 Cl1 F1 N1'
_cod_database_code               2100867
Structure of the quasicystal-approximant phase Al~61.3~Cu~7.4~Fe~11.1~Cr~17.2~Si~3~
Kang, S. S.; Malaman, B.; Venturini, G.; Dubois, J. M.; Acta Crystallographica Section B 48 (1992) 770–776; doi:10.1107/S0108768192005226

data_2100868
_publ_section_title
;
 Structure of the quasicystal-approximant phase
 Al~61.3~Cu~7.4~Fe~11.1~Cr~17.2~Si~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              770
_journal_page_last               776
_journal_paper_doi               10.1107/S0108768192005226
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Al61 Cr17 Cu7 Fe11 Si3'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5820(10)
_cell_length_b                   12.3210(10)
_cell_length_c                   12.3630(10)
_cell_volume                     2221.2(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    9.8
_cod_data_source_file            cr0395.cif
_cod_data_source_block           cr0395a
_cod_original_cell_volume        2221.0
_cod_original_formula_sum        'Al61 Cu7 Cr17 Fe11 Si3'
_cod_database_code               2100868
Structures of secocubane and nortwistbrendane derivatives
Ammon, H. L.; Bashir-Hashemi, A.; Acta Crystallographica Section B 48 (1992) 832–837; doi:10.1107/S0108768192005238

data_2100869
_publ_section_title
;
 Structures of secocubane and nortwistbrendane derivatives
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              832
_journal_page_last               837
_journal_paper_doi               10.1107/S0108768192005238
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C13 H14 Cl2 N2 O'
_chemical_formula_weight         285.17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   33.960(10)
_cell_length_b                   15.795(5)
_cell_length_c                   10.879(2)
_cell_volume                     5835(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    4.0
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_F_000             2368
_cod_data_source_file            cr0416.cif
_cod_data_source_block           cr0416a
_cod_original_cell_volume        5835.5
_cod_original_sg_symbol_H-M      'F dd2'
_cod_original_formula_sum        'C13 H14 Cl2 N2 O1'
_cod_database_code               2100869
Structures of secocubane and nortwistbrendane derivatives
Ammon, H. L.; Bashir-Hashemi, A.; Acta Crystallographica Section B 48 (1992) 832–837; doi:10.1107/S0108768192005238

data_2100870
_publ_section_title
;
 Structures of secocubane and nortwistbrendane derivatives
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              832
_journal_page_last               837
_journal_paper_doi               10.1107/S0108768192005238
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C13 H15 Cl2 N O3'
_chemical_formula_weight         304.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.902(2)
_cell_length_b                   9.381(2)
_cell_length_c                   15.174(2)
_cell_volume                     1372.0(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    4.31
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_F_000             632
_cod_data_source_file            cr0416.cif
_cod_data_source_block           cr0416b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17
;
_cod_original_cell_volume        1372.0
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C13 H15 Cl2 N1 O3'
_cod_database_code               2100870
Novel observations on the `main-part' isostructuralism exhibited by various steroid molecules: structures of 5-androstene-3β,17β-diol monohydrate and a 1:2 adduct of digitoxigenin and digirezigenin
Kálmán, A.; Argay, G.; Zivanov-Stakić, D.; Vladimirov, S.; Ribár, B.; Acta Crystallographica Section B 48 (1992) 812–819; doi:10.1107/S010876819200449X

data_2100871
_publ_section_title
;
 Novel observations on the `main-part' isostructuralism exhibited by
 various steroid molecules: structures of 5-androstene-3\b,17\b-diol
 monohydrate and a 1:2 adduct of digitoxigenin and digirezigenin
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              812
_journal_page_last               819
_journal_paper_doi               10.1107/S010876819200449X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C23 H34 O4, C23 H32 O4'
_chemical_formula_sum            'C46 H66 O8'
_chemical_formula_weight         746.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2c'
_space_group_name_H-M_alt        'P 1 1 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.35(5)
_cell_formula_units_Z            2
_cell_length_a                   7.290(3)
_cell_length_b                   14.817(7)
_cell_length_c                   18.520(4)
_cell_volume                     2000.4(13)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.626
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             812
_cod_data_source_file            ge0311.cif
_cod_data_source_block           ge0311a
_cod_original_cell_volume        2001.(2)
_cod_original_sg_symbol_Hall     'P 21'
_cod_database_code               2100871
Novel observations on the `main-part' isostructuralism exhibited by various steroid molecules: structures of 5-androstene-3β,17β-diol monohydrate and a 1:2 adduct of digitoxigenin and digirezigenin
Kálmán, A.; Argay, G.; Zivanov-Stakić, D.; Vladimirov, S.; Ribár, B.; Acta Crystallographica Section B 48 (1992) 812–819; doi:10.1107/S010876819200449X

data_2100872
_publ_section_title
;
 Novel observations on the `main-part' isostructuralism exhibited by
 various steroid molecules: structures of 5-androstene-3\b,17\b-diol
 monohydrate and a 1:2 adduct of digitoxigenin and digirezigenin
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              812
_journal_page_last               819
_journal_paper_doi               10.1107/S010876819200449X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C19 H30 O2,H2 O1'
_chemical_formula_sum            'C19 H32 O3'
_chemical_formula_weight         290.45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2500(10)
_cell_length_b                   12.1430(10)
_cell_length_c                   23.440(2)
_cell_volume                     1778.9(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.496
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_F_000             640
_cod_data_source_file            ge0311.cif
_cod_data_source_block           ge0311b
_cod_original_cell_volume        1779.0(9)
_cod_database_code               2100872
Molecular structure and crystal packing of 6-(<i>p</i>-dimethylaminophenyl)fulvene
Wingert, L. M.; Staley, S. W.; Acta Crystallographica Section B 48 (1992) 782–789; doi:10.1107/S0108768192000971

data_2100873
_publ_section_title
;
 Molecular structure and crystal packing of
 6-(<i>p</i>-dimethylaminophenyl)fulvene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               789
_journal_paper_doi               10.1107/S0108768192000971
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C14 H15 N'
_chemical_formula_weight         197.2817
_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
_cell_angle_beta                 103.61(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.989(2)
_cell_length_b                   7.847(2)
_cell_length_c                   25.833(4)
_cell_volume                     2165.0(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_crystal_F_000             848
_cod_data_source_file            gr0192.cif
_cod_data_source_block           gr0192a
_cod_original_cell_volume        2165(10)
_cod_original_formula_sum        'C14 H15 N1'
_cod_database_code               2100873
Hydrogen-bonded complex formation of oximes with carboxylic acids and with amides. (<i>E</i>)-Acetophenone oxime–benzoic acid (1/1) and (<i>E</i>)-benzaldehyde oxime–benzamide (1/1)
Maurin, J. K.; Winnicka-Maurin, M.; Paul, I. C.; Curtin, D. Y.; Acta Crystallographica Section B 49 (1993) 90–96; doi:10.1107/S0108768192006190

data_2100874
_publ_section_title
;
 Hydrogen-bonded complex formation of oximes with carboxylic acids and
 with amides. (<i>E</i>)-Acetophenone oxime--benzoic acid (1/1) and
 (<i>E</i>)-benzaldehyde oxime--benzamide (1/1)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              90
_journal_page_last               96
_journal_paper_doi               10.1107/S0108768192006190
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H6 O2,C8 H9 N1 O1'
_chemical_formula_sum            'C15 H15 N O3'
_chemical_formula_weight         257.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6660(10)
_cell_length_b                   5.413(2)
_cell_length_c                   18.2980(10)
_cell_volume                     1283.3(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.055
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             544
_cod_data_source_file            ab0280.cif
_cod_data_source_block           ab0280a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18
;
_cod_original_cell_volume        1282.7(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H15 N1 O3'
_cod_database_code               2100874
Hydrogen-bonded complex formation of oximes with carboxylic acids and with amides. (<i>E</i>)-Acetophenone oxime–benzoic acid (1/1) and (<i>E</i>)-benzaldehyde oxime–benzamide (1/1)
Maurin, J. K.; Winnicka-Maurin, M.; Paul, I. C.; Curtin, D. Y.; Acta Crystallographica Section B 49 (1993) 90–96; doi:10.1107/S0108768192006190

data_2100875
_publ_section_title
;
 Hydrogen-bonded complex formation of oximes with carboxylic acids and
 with amides. (<i>E</i>)-Acetophenone oxime--benzoic acid (1/1) and
 (<i>E</i>)-benzaldehyde oxime--benzamide (1/1)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              90
_journal_page_last               96
_journal_paper_doi               10.1107/S0108768192006190
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H14 N2 O2'
_chemical_formula_weight         242.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.73(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.283(2)
_cell_length_b                   10.478(5)
_cell_length_c                   22.893(7)
_cell_volume                     1249.0(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.051
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             512
_cod_data_source_file            ab0280.cif
_cod_data_source_block           ab0280b
_cod_depositor_comments
;

   Adding _atom_site_type_symbol to prevent confusion between
   hydrohens and Holmium, and to prevent misinterpretation of hydrogen
   atoms as 'Hn'. The correction was checked by comparison of
   calculated and author-declared summary formulae, which now match.

   Saulius Gra\<zulis
   2013-10-14
;
_cod_original_cell_volume        1249(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2100875
Structural parameters and electron difference density in Y~2~BaCuO~5~
Buttner, R. H.; Maslen, E. N.; Acta Crystallographica Section B 49 (1993) 62–66; doi:10.1107/S0108768192007936

data_2100876
_publ_section_title
;
 Structural parameters and electron difference density in Y~2~BaCuO~5~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               66
_journal_paper_doi               10.1107/S0108768192007936
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Ba Cu O5 Y2'
_chemical_formula_weight         458.7
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.188(2)
_cell_length_b                   5.662(2)
_cell_length_c                   7.132(2)
_cell_volume                     492.2(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    36.633
_exptl_crystal_density_diffrn    6.19
_exptl_crystal_F_000             812
_cod_data_source_file            as0602.cif
_cod_data_source_block           as0602a
_cod_original_cell_volume        492.17(3)
_cod_original_formula_sum        'Ba1 Cu1 O5 Y2'
_cod_database_code               2100876
Structures of riboflavin tetraacetate and tetrabutyrate: molecular packing mode of riboflavin tetracarboxylate and its extensive stacking and hydrogen-bonding characteristics
Ebitani, M.; In, Y.; Ishida, T.; Sakaguchi, K.-i.; Flippen-Anderson, J. L.; Karle, I. L.; Acta Crystallographica Section B 49 (1993) 136–144; doi:10.1107/S0108768192007195

data_2100877
_publ_section_title
;
 Structures of riboflavin tetraacetate and tetrabutyrate: molecular
 packing mode of riboflavin tetracarboxylate and its extensive stacking
 and hydrogen-bonding characteristics
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              136
_journal_page_last               144
_journal_paper_doi               10.1107/S0108768192007195
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '2(C25 H28 N4 O10),C3 H6 O1,H2 O1'
_chemical_formula_sum            'C53 H64 N8 O22'
_chemical_formula_weight         1165.12
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   61.896(8)
_cell_length_b                   11.4240(10)
_cell_length_c                   8.1340(10)
_cell_volume                     5751.6(11)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.784
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      1.320(3)
_exptl_crystal_F_000             2456
_cod_data_source_file            as0605.cif
_cod_data_source_block           as0605a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_cell_volume        5751.5(12)
_cod_database_code               2100877
Structures of riboflavin tetraacetate and tetrabutyrate: molecular packing mode of riboflavin tetracarboxylate and its extensive stacking and hydrogen-bonding characteristics
Ebitani, M.; In, Y.; Ishida, T.; Sakaguchi, K.-i.; Flippen-Anderson, J. L.; Karle, I. L.; Acta Crystallographica Section B 49 (1993) 136–144; doi:10.1107/S0108768192007195

data_2100878
_publ_section_title
;
 Structures of riboflavin tetraacetate and tetrabutyrate: molecular
 packing mode of riboflavin tetracarboxylate and its extensive stacking
 and hydrogen-bonding characteristics
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              136
_journal_page_last               144
_journal_paper_doi               10.1107/S0108768192007195
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C33 H44 N4 O10'
_chemical_formula_weight         656.73
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                95.510(10)
_cell_angle_beta                 92.170(10)
_cell_angle_gamma                83.590(10)
_cell_formula_units_Z            4
_cell_length_a                   19.409(2)
_cell_length_b                   15.332(2)
_cell_length_c                   11.7840(10)
_cell_volume                     3467.3(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.739
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      1.250
_exptl_crystal_F_000             1400
_cod_data_source_file            as0605.cif
_cod_data_source_block           as0605b
_cod_original_cell_volume        3465.1(6)
_cod_database_code               2100878