LMucko/crystallography-open-database huggingface dataset:
Electrostatic properties of β-cytidine and cytosine monohydrate from Bragg diffraction
Chen, L.; Craven, B. M.; Acta Crystallographica Section B 51 (1995) 1081–1097; doi:10.1107/S0108768195005672

data_2101398
_publ_section_title
;
 Electrostatic properties of \b-cytidine and cytosine monohydrate from
 Bragg diffraction
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1081
_journal_page_last               1097
_journal_paper_doi               10.1107/S0108768195005672
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H13 N3 O5'
_chemical_formula_weight         243.23
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.9250(10)
_cell_length_b                   14.7150(10)
_cell_length_c                   5.0760(10)
_cell_volume                     1040.1(2)
_diffrn_radiation_type           Ag
_diffrn_radiation_wavelength     0.5608
_exptl_absorpt_coefficient_mu    0.0728
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             512
_cod_data_source_file            bk0024.cif
_cod_data_source_block           bk0024a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18
;
_cod_original_cell_volume        1040
_cod_database_code               2101398
Correlation of the crystal structures of diastereomeric artemisinin derivatives with their proton NMR spectra in CDCl~3~
Karle, J. M.; Lin, Ai. J.; Acta Crystallographica Section B 51 (1995) 1063–1068; doi:10.1107/S0108768195005581

data_2101401
_publ_section_title
;
 Correlation of the crystal structures of diastereomeric artemisinin
 derivatives with their proton NMR spectra in CDCl~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1063
_journal_page_last               1068
_journal_paper_doi               10.1107/S0108768195005581
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H31 N O9'
_chemical_formula_weight         477.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 114.32(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   26.555(3)
_cell_length_b                   8.7370(10)
_cell_length_c                   11.4940(10)
_cell_volume                     2430.1(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.84
_exptl_crystal_density_diffrn    1.305
_cod_data_source_file            cr0493.cif
_cod_data_source_block           cr0493a
_cod_original_cell_volume        2430.0(5)
_cod_original_formula_sum        'C24 H31 N1 O9'
_cod_database_code               2101401
Correlation of the crystal structures of diastereomeric artemisinin derivatives with their proton NMR spectra in CDCl~3~
Karle, J. M.; Lin, Ai. J.; Acta Crystallographica Section B 51 (1995) 1063–1068; doi:10.1107/S0108768195005581

data_2101402
_publ_section_title
;
 Correlation of the crystal structures of diastereomeric artemisinin
 derivatives with their proton NMR spectra in CDCl~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1063
_journal_page_last               1068
_journal_paper_doi               10.1107/S0108768195005581
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C26 H35 N O9'
_chemical_formula_weight         505.6
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.51(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.392(2)
_cell_length_b                   10.639(2)
_cell_length_c                   20.081(2)
_cell_volume                     2646.5(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.80
_exptl_crystal_density_diffrn    1.269
_cod_data_source_file            cr0493.cif
_cod_data_source_block           cr0493b
_cod_original_formula_sum        'C26 H35 N1 O9'
_cod_database_code               2101402
Phase transition upon <i>d</i>^10^ Cd^2+^ ordering in CdPS~3~
Boucher, F.; Evain, M.; Brec, R.; Acta Crystallographica Section B 51 (1995) 952–961; doi:10.1107/S0108768195004824

data_2101403
_publ_section_title
;
 Phase transition upon <i>d</i>^10^ Cd^2+^ ordering in CdPS~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              952
_journal_page_last               961
_journal_paper_doi               10.1107/S0108768195004824
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Cd P S3'
_chemical_formula_weight         239.6
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   6.224(3)
_cell_length_b                   6.224(3)
_cell_length_c                   19.490(10)
_cell_volume                     654.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.531
_exptl_crystal_density_diffrn    3.649
_cod_data_source_file            du0398.cif
_cod_original_sg_symbol_H-M      'R -3 {hexagonal axes}'
_cod_original_formula_sum        'Cd1 P1 S3'
_cod_database_code               2101403
Phase transition upon <i>d</i>^10^ Cd^2+^ ordering in CdPS~3~
Boucher, F.; Evain, M.; Brec, R.; Acta Crystallographica Section B 51 (1995) 952–961; doi:10.1107/S0108768195004824

data_2101404
_publ_section_title
;
 Phase transition upon <i>d</i>^10^ Cd^2+^ ordering in CdPS~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              952
_journal_page_last               961
_journal_paper_doi               10.1107/S0108768195004824
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Cd P S3'
_chemical_formula_weight         239.6
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   6.224(3)
_cell_length_b                   6.224(3)
_cell_length_c                   19.490(10)
_cell_volume                     654.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.531
_exptl_crystal_density_diffrn    3.649
_cod_data_source_file            du0398.cif
_cod_original_sg_symbol_H-M      'R 3 {hexagonal axes}'
_cod_original_formula_sum        'Cd1 P1 S3'
_cod_database_code               2101404
Structure determination of CuTh~2~(PO~4~)~3~
Louër, M.; Brochu, R.; Louër, D.; Arsalane, S.; Ziyad, M.; Acta Crystallographica Section B 51 (1995) 908–913; doi:10.1107/S0108768195001637

data_2101405
_publ_section_title
;
 Structure determination of CuTh~2~(PO~4~)~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              908
_journal_page_last               913
_journal_paper_doi               10.1107/S0108768195001637
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Cu O12 P3 Th2'
_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                90.0
_cell_angle_beta                 108.6
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.03(3)
_cell_length_b                   6.742(3)
_cell_length_c                   7.019(6)
_cell_volume                     988.1(16)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_cod_data_source_file            ha0136.cif
_cod_data_source_block           ha0136a
_cod_original_cell_volume        988
_cod_original_formula_sum        'Cu1 O12 P3 Th2'
_cod_database_code               2101405
[18]-Annulene, C~18~H~18~, structure, disorder and Hückel's 4<i>n</i> + 2 rule
Gorter, S.; Rutten-Keulemans, E.; Krever, M.; Romers, C.; Cruickshank, D. W. J.; Acta Crystallographica Section B 51 (1995) 1036–1045; doi:10.1107/S0108768195004927

data_2101406
_publ_section_title
;
 [18]-Annulene, C~18~H~18~, structure, disorder and H\"uckel's
 4<i>n</i> + 2 rule
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1036
_journal_page_last               1045
_journal_paper_doi               10.1107/S0108768195004927
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H18'
_chemical_formula_sum            'C18 H18'
_chemical_formula_weight         234.34
_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                90.0
_cell_angle_beta                 111.520(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   14.984(5)
_cell_length_b                   4.802(2)
_cell_length_c                   10.260(3)
_cell_volume                     686.8(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.069
_exptl_crystal_density_diffrn    1.134
_cod_data_source_file            ha0138.cif
_cod_data_source_block           ha0138a
_cod_database_code               2101406
<small>DL</small>-Norleucine: redetermination of structure and observations with synchrotron radiation Laue diffraction on heating towards transformation
Harding, M. M.; Kariuki, B. M.; Williams, L.; Anwar, J.; Acta Crystallographica Section B 51 (1995) 1059–1062; doi:10.1107/S0108768195006331

data_2101411
_publ_section_title
;
 <small>DL</small>-Norleucine: redetermination of structure and
 observations with synchrotron radiation Laue diffraction on heating
 towards transformation
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1059
_journal_page_last               1062
_journal_paper_doi               10.1107/S0108768195006331
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C6 H13 N O2'
_chemical_formula_weight         131.17
_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                90.0
_cell_angle_beta                 104.681(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.9069(13)
_cell_length_b                   4.737(2)
_cell_length_c                   16.382(2)
_cell_volume                     743.7(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             288
_cod_data_source_file            he0119.cif
_cod_data_source_block           he0119a
_cod_original_cell_volume        743.8(3)
_cod_original_formula_sum        'C6 H13 N1 O2'
_cod_database_code               2101411
Intermolecular N–H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups
Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.; Acta Crystallographica Section B 51 (1995) 1004–1015; doi:10.1107/S0108768195004009

data_2101412
_publ_section_title
;
 Intermolecular N--H^{&#x00B7;&#x00B7;&#x00B7;^}O hydrogen bonds
 assisted by resonance. Heteroconjugated systems as
 hydrogen-bond-strengthening functional groups
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1004
_journal_page_last               1015
_journal_paper_doi               10.1107/S0108768195004009
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H11 N O'
_chemical_formula_weight         161.20
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.132(3)
_cell_length_b                   12.931(3)
_cell_length_c                   15.514(5)
_cell_volume                     1832.0(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_F_000             688
_cod_data_source_file            na0069.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C10 H11 N1 O1'
_cod_database_code               2101412
Intermolecular N–H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups
Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.; Acta Crystallographica Section B 51 (1995) 1004–1015; doi:10.1107/S0108768195004009

data_2101413
_publ_section_title
;
 Intermolecular N--H^{&#x00B7;&#x00B7;&#x00B7;^}O hydrogen bonds
 assisted by resonance. Heteroconjugated systems as
 hydrogen-bond-strengthening functional groups
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1004
_journal_page_last               1015
_journal_paper_doi               10.1107/S0108768195004009
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H13 N O'
_chemical_formula_weight         175.23
_space_group_IT_number           2
_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                114.54(2)
_cell_angle_beta                 111.28(2)
_cell_angle_gamma                88.16(3)
_cell_formula_units_Z            4
_cell_length_a                   10.004(3)
_cell_length_b                   10.482(3)
_cell_length_c                   11.506(4)
_cell_volume                     1012.7(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.074
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_F_000             376
_cod_data_source_file            na0069.cif
_cod_data_source_block           2
_cod_original_cell_volume        1013.0(10)
_cod_original_formula_sum        'C11 H13 N1 O1'
_cod_database_code               2101413
Intermolecular N–H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups
Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.; Acta Crystallographica Section B 51 (1995) 1004–1015; doi:10.1107/S0108768195004009

data_2101414
_publ_section_title
;
 Intermolecular N--H^{&#x00B7;&#x00B7;&#x00B7;^}O hydrogen bonds
 assisted by resonance. Heteroconjugated systems as
 hydrogen-bond-strengthening functional groups
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1004
_journal_page_last               1015
_journal_paper_doi               10.1107/S0108768195004009
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H13 N O3'
_chemical_formula_weight         207.23
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.469(2)
_cell_length_b                   8.530(3)
_cell_length_c                   27.149(3)
_cell_volume                     2192.8(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_F_000             880
_cod_data_source_file            na0069.cif
_cod_data_source_block           3
_cod_original_cell_volume        2192.9(9)
_cod_original_formula_sum        'C11 H13 N1 O3'
_cod_database_code               2101414
Intermolecular N–H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups
Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.; Acta Crystallographica Section B 51 (1995) 1004–1015; doi:10.1107/S0108768195004009

data_2101415
_publ_section_title
;
 Intermolecular N--H^{&#x00B7;&#x00B7;&#x00B7;^}O hydrogen bonds
 assisted by resonance. Heteroconjugated systems as
 hydrogen-bond-strengthening functional groups
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1004
_journal_page_last               1015
_journal_paper_doi               10.1107/S0108768195004009
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H11 N O2'
_chemical_formula_weight         225.25
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.4690(10)
_cell_length_b                   15.783(2)
_cell_length_c                   9.0030(10)
_cell_volume                     1203.4(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_F_000             926
_cod_data_source_file            na0069.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C14 H11 N1 O2'
_cod_database_code               2101415
Intermolecular N–H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups
Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.; Acta Crystallographica Section B 51 (1995) 1004–1015; doi:10.1107/S0108768195004009

data_2101416
_publ_section_title
;
 Intermolecular N--H^{&#x00B7;&#x00B7;&#x00B7;^}O hydrogen bonds
 assisted by resonance. Heteroconjugated systems as
 hydrogen-bond-strengthening functional groups
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1004
_journal_page_last               1015
_journal_paper_doi               10.1107/S0108768195004009
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H18 N4 O'
_chemical_formula_weight         330.39
_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                90.0
_cell_angle_beta                 100.01(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.793(4)
_cell_length_b                   7.9200(10)
_cell_length_c                   18.366(2)
_cell_volume                     1689.3(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_F_000             696
_cod_data_source_file            na0069.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C20 H18 N4 O1'
_cod_database_code               2101416
Intermolecular N–H^{···^}O hydrogen bonds assisted by resonance. Heteroconjugated systems as hydrogen-bond-strengthening functional groups
Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.; Acta Crystallographica Section B 51 (1995) 1004–1015; doi:10.1107/S0108768195004009

data_2101417
_publ_section_title
;
 Intermolecular N--H^{&#x00B7;&#x00B7;&#x00B7;^}O hydrogen bonds
 assisted by resonance. Heteroconjugated systems as
 hydrogen-bond-strengthening functional groups
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1004
_journal_page_last               1015
_journal_paper_doi               10.1107/S0108768195004009
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H10 Cl N O2'
_chemical_formula_weight         283.70
_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                90.0
_cell_angle_beta                 97.04(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.8230(10)
_cell_length_b                   22.371(3)
_cell_length_c                   11.814(3)
_cell_volume                     1265.1(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.297
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_F_000             584
_cod_data_source_file            na0069.cif
_cod_data_source_block           6
_cod_original_cell_volume        1265.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H10 Cl1 N1 O2'
_cod_database_code               2101417