LMucko/crystallography-open-database huggingface dataset:
Structure of the stacked cyclic oligoamides: 1,6-diaza-2,7-cyclodecadione and 1,5,9-triaza-2,6,10-cyclododecatrione. A ring model of the α-helix
Tereshko, V.; Monserrat, J. M.; Pérez-Folch, J.; Aymamí, J.; Fita, I.; Subirana, J. A.; Acta Crystallographica, Section B: Structural Science 50 (1994) 243–251; doi:10.1107/S0108768193008924

data_2101130
_publ_section_title
;
 Structure of the stacked cyclic oligoamides: 1,6-diaza-2,7-cyclodecadione and
 1,5,9-triaza-2,6,10-cyclododecatrione. A ring model of the \a-helix
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              243
_journal_page_last               251
_journal_paper_doi               10.1107/S0108768193008924
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C8 H14 N2 O2'
_chemical_formula_weight         170
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.3(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.874(2)
_cell_length_b                   11.714(4)
_cell_length_c                   8.088(2)
_cell_volume                     440.9(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.28
_cod_data_source_file            se0129.cif
_cod_data_source_block           se0129a
_cod_original_cell_volume        440.8(4)
_cod_database_code               2101130
Structure of the stacked cyclic oligoamides: 1,6-diaza-2,7-cyclodecadione and 1,5,9-triaza-2,6,10-cyclododecatrione. A ring model of the α-helix
Tereshko, V.; Monserrat, J. M.; Pérez-Folch, J.; Aymamí, J.; Fita, I.; Subirana, J. A.; Acta Crystallographica, Section B: Structural Science 50 (1994) 243–251; doi:10.1107/S0108768193008924

data_2101131
_publ_section_title
;
 Structure of the stacked cyclic oligoamides: 1,6-diaza-2,7-cyclodecadione and
 1,5,9-triaza-2,6,10-cyclododecatrione. A ring model of the \a-helix
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              243
_journal_page_last               251
_journal_paper_doi               10.1107/S0108768193008924
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H15 N3 O3'
_chemical_formula_weight         213
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.74(2)
_cell_length_b                   13.74(2)
_cell_length_c                   4.820(10)
_cell_volume                     788(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.35
_cod_data_source_file            se0129.cif
_cod_data_source_block           se0129b
_cod_original_cell_volume        788(4)
_cod_original_sg_symbol_H-M      'R 3 m {hexagonal axes}'
_cod_database_code               2101131
Space group of the trirutile type structure of Li~2~MoF~6~
Baur, W. H.; Acta Crystallographica Section B 50 (1994) 141–146; doi:10.1107/S0108768193011978

data_2101132
_publ_section_title
;
 Space group of the trirutile type structure of Li~2~MoF~6~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              141
_journal_page_last               146
_journal_paper_doi               10.1107/S0108768193011978
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'F6 Li2 Mo'
_chemical_formula_weight         223.83
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P42 mnm'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6863(7)
_cell_length_b                   4.6863(7)
_cell_length_c                   9.191(2)
_cell_volume                     201.8(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    3.683
_exptl_crystal_F_000             206
_cod_data_source_file            sh0038.cif
_cod_database_code               2101132
Space group of the trirutile type structure of Li~2~MoF~6~
Baur, W. H.; Acta Crystallographica Section B 50 (1994) 141–146; doi:10.1107/S0108768193011978

data_2101133
_publ_section_title
;
 Space group of the trirutile type structure of Li~2~MoF~6~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              141
_journal_page_last               146
_journal_paper_doi               10.1107/S0108768193011978
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'F6 Li2 Mo'
_chemical_formula_weight         223.83
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6863(7)
_cell_length_b                   4.6863(7)
_cell_length_c                   9.191(2)
_cell_volume                     201.8(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    3.683
_exptl_crystal_F_000             206
_cod_data_source_file            sh0038.cif
_cod_database_code               2101133
X-ray diffraction study of the crystal structure of the π-molecular compound pyrene^{···^}pyromellitic dianhydride at 19 K
Herbstein, F. H.; Marsh, R. E.; Samson, S.; Acta Crystallographica Section B 50 (1994) 174–181; doi:10.1107/S0108768193011668

data_2101134
_publ_section_title
;
 X-ray diffraction study of the crystal structure of the \p-molecular
 compound pyrene^{&#x00B7;&#x00B7;&#x00B7;^}pyromellitic dianhydride at
 19 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              174
_journal_page_last               181
_journal_paper_doi               10.1107/S0108768193011668
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H10, C10 H2 O6'
_chemical_formula_sum            'C26 H12 O6'
_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_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.664(3)
_cell_length_b                   9.281(2)
_cell_length_c                   14.420(3)
_cell_volume                     1827.8(7)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.26
_cod_data_source_file            sh0039.cif
_cod_data_source_block           sh0039a
_cod_database_code               2101134
Relationship between the structures of ferroelectric Pb~5~Cr~3~F~19~ and antiferroelectric Pb~5~Al~3~F~19~ at 295 K and the phase III‒phase IV transition in Pb~5~Al~3~F~19~ on cooling to about 110 K
Andriamampianina, V.; Gravereau, P.; Ravez, J.; Abrahams, S. C.; Acta Crystallographica Section B 50 (1994) 135–141; doi:10.1107/S010876819301050X

data_2101135
_publ_section_title
;
 Relationship between the structures of ferroelectric Pb~5~Cr~3~F~19~
 and antiferroelectric Pb~5~Al~3~F~19~ at 295 K and the phase
 III--phase IV transition in Pb~5~Al~3~F~19~ on cooling to about 110 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              135
_journal_page_last               141
_journal_paper_doi               10.1107/S010876819301050X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Al3 F19 Pb5'
_chemical_formula_weight         1477.9
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1738(4)
_cell_length_b                   20.1738(4)
_cell_length_c                   7.22050(10)
_cell_volume                     2938.62(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    58.0
_exptl_crystal_density_diffrn    6.681
_exptl_crystal_density_meas      6.66(5)
_exptl_crystal_F_000             4960
_exptl_crystal_thermal_history   'cooling to about 110 K'
_cod_data_source_file            st0617.cif
_cod_data_source_block           st0617a
_cod_original_cell_volume        2939.0(10)
_cod_original_sg_symbol_Hall     'P 4a'
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               2101135
Structure of thiocanate salt of 1,8-bis(dimethylamino)naphthalene (dmanH^+^.SCN^{-^}) at 188 and 290 K
Bartoszak, E.; Jaskólski, M.; Grech, E.; Gustafsson, T.; Olovsson, I.; Acta Crystallographica Section B 50 (1994) 358–363; doi:10.1107/S010876819301242X

data_2101136
_publ_section_title
;
 Structure of thiocanate salt of 1,8-bis(dimethylamino)naphthalene
 (dmanH^+^.SCN^{-^}) at 188 and 290 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              358
_journal_page_last               363
_journal_paper_doi               10.1107/S010876819301242X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H19 N2,C1 N1 S1'
_chemical_formula_sum            'C15 H19 N3 S'
_chemical_formula_weight         273.40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.0330(10)
_cell_length_b                   22.770(6)
_cell_length_c                   8.1930(10)
_cell_volume                     1498.6(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.197
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             584
_cod_data_source_file            ab0307.cif
_cod_data_source_block           ab0307a
_cod_original_cell_volume        1498.5(3)
_cod_original_formula_sum        'C15 H19 N3 S1'
_cod_database_code               2101136
Structure of thiocanate salt of 1,8-bis(dimethylamino)naphthalene (dmanH^+^.SCN^{-^}) at 188 and 290 K
Bartoszak, E.; Jaskólski, M.; Grech, E.; Gustafsson, T.; Olovsson, I.; Acta Crystallographica Section B 50 (1994) 358–363; doi:10.1107/S010876819301242X

data_2101137
_publ_section_title
;
 Structure of thiocanate salt of 1,8-bis(dimethylamino)naphthalene
 (dmanH^+^.SCN^{-^}) at 188 and 290 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              358
_journal_page_last               363
_journal_paper_doi               10.1107/S010876819301242X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H19 N2,C1 N1 S1'
_chemical_formula_sum            'C15 H19 N3 S'
_chemical_formula_weight         273.40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.0608(9)
_cell_length_b                   22.941(3)
_cell_length_c                   8.266(2)
_cell_volume                     1528.6(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.75
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      1.180
_exptl_crystal_F_000             584
_cod_data_source_file            ab0307.cif
_cod_data_source_block           ab0307b
_cod_original_cell_volume        1528.5(4)
_cod_original_formula_sum        'C15 H19 N3 S1'
_cod_database_code               2101137
The synergetic effect in beryllium sulfate tetrahydrate ‒ an experimental electron-density study
Kellersohn, T.; Delaplane, R. G.; Olovsson, I.; Acta Crystallographica Section B 50 (1994) 316–326; doi:10.1107/S010876819400039X

data_2101138
_publ_section_title
;
 The synergetic effect in beryllium sulfate tetrahydrate -- an
 experimental electron-density study
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              316
_journal_page_last               326
_journal_paper_doi               10.1107/S010876819400039X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Be1 O4 S1,H8 O4'
_chemical_formula_sum            'Be H8 O8 S'
_chemical_formula_weight         177.14
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.0120(5)
_cell_length_b                   8.0120(5)
_cell_length_c                   10.7120(10)
_cell_volume                     687.63(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.4456
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             352
_cod_data_source_file            ab0310.cif
_cod_data_source_block           ab0310a
_cod_original_cell_volume        687.60(10)
_cod_original_formula_sum        'Be1 H8 O8 S1'
_cod_database_code               2101138
The synergetic effect in beryllium sulfate tetrahydrate ‒ an experimental electron-density study
Kellersohn, T.; Delaplane, R. G.; Olovsson, I.; Acta Crystallographica Section B 50 (1994) 316–326; doi:10.1107/S010876819400039X

data_2101139
_publ_section_title
;
 The synergetic effect in beryllium sulfate tetrahydrate -- an
 experimental electron-density study
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              316
_journal_page_last               326
_journal_paper_doi               10.1107/S010876819400039X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Be1 O4 S1,H8 O4'
_chemical_formula_sum            'Be H8 O8 S'
_chemical_formula_weight         177.14
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.9986(6)
_cell_length_b                   7.9986(6)
_cell_length_c                   10.7050(10)
_cell_volume                     684.88(10)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.037
_exptl_absorpt_coefficient_mu    1.71
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             108.6
_cod_data_source_file            ab0310.cif
_cod_data_source_block           ab0310b
_cod_original_cell_volume        684.90(10)
_cod_original_formula_sum        'Be1 H8 O8 S1'
_cod_database_code               2101139
The synergetic effect in beryllium sulfate tetrahydrate ‒ an experimental electron-density study
Kellersohn, T.; Delaplane, R. G.; Olovsson, I.; Acta Crystallographica Section B 50 (1994) 316–326; doi:10.1107/S010876819400039X

data_2101140
_publ_section_title
;
 The synergetic effect in beryllium sulfate tetrahydrate -- an
 experimental electron-density study
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              316
_journal_page_last               326
_journal_paper_doi               10.1107/S010876819400039X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Be O4 S1,H8 O4'
_chemical_formula_sum            'Be H8 O8 S'
_chemical_formula_weight         177.14
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.9922(9)
_cell_length_b                   7.9922(9)
_cell_length_c                   10.702(2)
_cell_volume                     683.59(17)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.037
_exptl_absorpt_coefficient_mu    0.171
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             108.6
_cod_data_source_file            ab0310.cif
_cod_data_source_block           ab0310c
_cod_original_cell_volume        683.60(10)
_cod_original_formula_sum        'Be1 H8 O8 S1'
_cod_database_code               2101140
Structural, vibrational and electronic properties of a crystalline hydrate from <i>ab initio</i> periodic Hartree‒Fock calculations
Ojamäe, L.; Hermansson, K.; Pisani, C.; Causà, M.; Roetti, C.; Acta Crystallographica Section B 50 (1994) 268–279; doi:10.1107/S0108768193010390

data_2101141
_publ_section_title
;
 Structural, vibrational and electronic properties of a crystalline
 hydrate from <i>ab initio</i> periodic Hartree--Fock calculations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              268
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768193010390
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'H3 Li O2'
_chemical_formula_weight         42
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.107(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.4153(2)
_cell_length_b                   8.3054(2)
_cell_length_c                   3.19500(10)
_cell_volume                     184.778(10)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.210
_exptl_absorpt_coefficient_mu    1.285
_cod_data_source_file            ab0314.cif
_cod_data_source_block           ab0314a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_original_cell_volume        184.78
_cod_original_formula_sum        'H3 O2 Li'
_cod_database_code               2101141
Structures of racemic monofluoro-substituted mandelic acids, their relation to the thermochemical properties and an analysis of short intermolecular fluorine–carbon contacts
Larsen, S.; Marthi, K.; Acta Crystallographica Section B 50 (1994) 373–381; doi:10.1107/S0108768193010766

data_2101142
_publ_section_title
;
 Structures of racemic monofluoro-substituted mandelic acids, their
 relation to the thermochemical properties and an analysis of short
 intermolecular fluorine--carbon contacts
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              373
_journal_page_last               381
_journal_paper_doi               10.1107/S0108768193010766
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C8 H7 F O3'
_chemical_formula_weight         170.14
_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.
_cell_angle_beta                 95.962(11)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.4238(12)
_cell_length_b                   5.4766(7)
_cell_length_c                   15.959(2)
_cell_volume                     732.27(17)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.1253
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             352
_cod_data_source_file            ab0316.cif
_cod_data_source_block           ortho
_cod_original_cell_volume        732.3(3)
_cod_database_code               2101142
Structures of racemic monofluoro-substituted mandelic acids, their relation to the thermochemical properties and an analysis of short intermolecular fluorine–carbon contacts
Larsen, S.; Marthi, K.; Acta Crystallographica Section B 50 (1994) 373–381; doi:10.1107/S0108768193010766

data_2101143
_publ_section_title
;
 Structures of racemic monofluoro-substituted mandelic acids, their
 relation to the thermochemical properties and an analysis of short
 intermolecular fluorine--carbon contacts
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              373
_journal_page_last               381
_journal_paper_doi               10.1107/S0108768193010766
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C8 H7 F O3'
_chemical_formula_weight         170.14
_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                 107.474(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.8657(14)
_cell_length_b                   9.2663(10)
_cell_length_c                   15.722(2)
_cell_volume                     1509.9(3)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.0915
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             704
_cod_data_source_file            ab0316.cif
_cod_data_source_block           meta
_cod_original_cell_volume        1509.9(6)
_cod_database_code               2101143