LMucko/crystallography-open-database huggingface dataset:
Structure of a metastable phase of piracetami from X-ray powder diffraction using the atom–atom potential method
Louër, D.; Louër, M.; Dzyabchenko, V. A.; Agafonov, V.; Ceolin, R.; Acta Crystallographica Section B 51 (1995) 182–187; doi:10.1107/S0108768194008840

data_2101279
_publ_section_title
;
 Structure of a metastable phase of piracetami from X-ray powder
 diffraction using the atom--atom potential method
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              182
_journal_page_last               187
_journal_paper_doi               10.1107/S0108768194008840
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C6 H10 N2 O2'
_chemical_formula_weight         142.2
_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                 99.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.747(2)
_cell_length_b                   13.418(3)
_cell_length_c                   8.090(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    1.306
_cod_data_source_file            ha0135.cif
_cod_database_code               2101279
Structure and thermochemical properties of some alkyluracils
Suwinska, K.; Acta Crystallographica Section B 51 (1995) 248–254; doi:10.1107/S0108768194008529

data_2101281
_publ_section_title
;
 Structure and thermochemical properties of some alkyluracils
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              248
_journal_page_last               254
_journal_paper_doi               10.1107/S0108768194008529
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C7 H10 N2 O2'
_chemical_formula_weight         154.17
_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                61.98(3)
_cell_angle_beta                 63.40(3)
_cell_angle_gamma                82.09(3)
_cell_formula_units_Z            2
_cell_length_a                   7.242(2)
_cell_length_b                   7.991(3)
_cell_length_c                   8.380(3)
_cell_volume                     381.2(3)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.79
_exptl_crystal_density_diffrn    1.343
_cod_data_source_file            na0060.cif
_cod_data_source_block           I
_cod_original_cell_volume        381.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2101281
Structure and thermochemical properties of some alkyluracils
Suwinska, K.; Acta Crystallographica Section B 51 (1995) 248–254; doi:10.1107/S0108768194008529

data_2101282
_publ_section_title
;
 Structure and thermochemical properties of some alkyluracils
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              248
_journal_page_last               254
_journal_paper_doi               10.1107/S0108768194008529
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H12 N2 O2'
_chemical_formula_weight         168.20
_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                 92.970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1070(10)
_cell_length_b                   9.8060(10)
_cell_length_c                   20.994(2)
_cell_volume                     844.4(2)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.76
_exptl_crystal_density_diffrn    1.323
_cod_data_source_file            na0060.cif
_cod_data_source_block           II
_cod_original_cell_volume        844.4(4)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2101282
Structure and thermochemical properties of some alkyluracils
Suwinska, K.; Acta Crystallographica Section B 51 (1995) 248–254; doi:10.1107/S0108768194008529

data_2101283
_publ_section_title
;
 Structure and thermochemical properties of some alkyluracils
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              248
_journal_page_last               254
_journal_paper_doi               10.1107/S0108768194008529
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H14 N2 O2'
_chemical_formula_weight         182.22
_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                 90.91(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.7380(10)
_cell_length_b                   11.7350(10)
_cell_length_c                   23.056(2)
_cell_volume                     2904.9(4)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.70
_exptl_crystal_density_diffrn    1.250
_cod_data_source_file            na0060.cif
_cod_data_source_block           III
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2101283
Structure and thermochemical properties of some alkyluracils
Suwinska, K.; Acta Crystallographica Section B 51 (1995) 248–254; doi:10.1107/S0108768194008529

data_2101284
_publ_section_title
;
 Structure and thermochemical properties of some alkyluracils
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              248
_journal_page_last               254
_journal_paper_doi               10.1107/S0108768194008529
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H16 N2 O2'
_chemical_formula_weight         196.25
_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                 100.53(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.441(6)
_cell_length_b                   12.086(4)
_cell_length_c                   18.751(7)
_cell_volume                     2103.5(17)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.239
_cod_data_source_file            na0060.cif
_cod_data_source_block           iv
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        2103(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2101284
Electron density study by X-ray and neutron diffraction of an NLO compound: <i>N</i>-(4-nitrophenyl)-<small>L</small>-prolinol. Description of quadratic hyperpolarizability
Fkyerat, A.; Guelzim, A.; Baert, E.; Paulus, W.; Heger, G.; Zyss, J.; Périgaud, A.; Acta Crystallographica Section B 51 (1995) 197–209; doi:10.1107/S0108768194007391

data_2101285
_publ_section_title
;
 Electron density study by X-ray and neutron diffraction of an NLO
 compound: <i>N</i>-(4-nitrophenyl)-<small>L</small>-prolinol.
 Description of quadratic hyperpolarizability
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              197
_journal_page_last               209
_journal_paper_doi               10.1107/S0108768194007391
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H14 N2 O3'
_chemical_formula_weight         222.2
_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
_cell_angle_beta                 106.14(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.152(4)
_cell_length_b                   14.790(3)
_cell_length_c                   7.134(2)
_cell_volume                     522.18
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.41
_cod_data_source_file            pa0296.cif
_cod_database_code               2101285
Electron density study by X-ray and neutron diffraction of an NLO compound: <i>N</i>-(4-nitrophenyl)-<small>L</small>-prolinol. Description of quadratic hyperpolarizability
Fkyerat, A.; Guelzim, A.; Baert, E.; Paulus, W.; Heger, G.; Zyss, J.; Périgaud, A.; Acta Crystallographica Section B 51 (1995) 197–209; doi:10.1107/S0108768194007391

data_2101286
_publ_section_title
;
 Electron density study by X-ray and neutron diffraction of an NLO
 compound: <i>N</i>-(4-nitrophenyl)-<small>L</small>-prolinol.
 Description of quadratic hyperpolarizability
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              197
_journal_page_last               209
_journal_paper_doi               10.1107/S0108768194007391
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H14 N2 O3'
_chemical_formula_weight         222.2
_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
_cell_angle_beta                 105.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.164(2)
_cell_length_b                   14.796(8)
_cell_length_c                   7.108(5)
_cell_volume                     522.4(5)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.8308
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             236
_cod_data_source_file            pa0296.cif
_cod_data_source_block           pa0296b
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18
;
_cod_original_cell_volume        522.4
_cod_database_code               2101286
Electron density study by X-ray and neutron diffraction of an NLO compound: <i>N</i>-(4-nitrophenyl)-<small>L</small>-prolinol. Description of quadratic hyperpolarizability
Fkyerat, A.; Guelzim, A.; Baert, E.; Paulus, W.; Heger, G.; Zyss, J.; Périgaud, A.; Acta Crystallographica Section B 51 (1995) 197–209; doi:10.1107/S0108768194007391

data_2101287
_publ_section_title
;
 Electron density study by X-ray and neutron diffraction of an NLO
 compound: <i>N</i>-(4-nitrophenyl)-<small>L</small>-prolinol.
 Description of quadratic hyperpolarizability
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              197
_journal_page_last               209
_journal_paper_doi               10.1107/S0108768194007391
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H14 N2 O3'
_chemical_formula_weight         222.2
_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
_cell_angle_beta                 106.14(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.152(4)
_cell_length_b                   14.790(3)
_cell_length_c                   7.134(2)
_cell_volume                     522.18
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             236
_cod_data_source_file            pa0296.cif
_cod_database_code               2101287
Structure of pentakis(methylammonium) undecachlorodibismuthate(III), [NH~3~(CH~3~)]~5~Bi~2~Cl~11~, at 130 K and mechanism of the phase transitions
Carpentier, P.; Lefebvre, J.; Jakubas, R.; Acta Crystallographica Section B 51 (1995) 167–174; doi:10.1107/S0108768194001564

data_2101288
_publ_section_title
;
 Structure of pentakis(methylammonium) undecachlorodibismuthate(III),
 [NH~3~(CH~3~)]~5~Bi~2~Cl~11~, at 130 K and mechanism of the phase
 transitions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              167
_journal_page_last               174
_journal_paper_doi               10.1107/S0108768194001564
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C5 H30 N5,Bi2 Cl11'
_chemical_formula_sum            'C5 H30 Bi2 Cl11 N5'
_chemical_formula_weight         968.3
_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
_cell_angle_beta                 90
_cell_angle_gamma                90.13
_cell_formula_units_Z            4
_cell_length_a                   12.880(4)
_cell_length_b                   13.916(3)
_cell_length_c                   15.0590(10)
_cell_volume                     2699.1(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    14.0878
_exptl_crystal_density_diffrn    2.383
_cod_data_source_file            pa9295.cif
_cod_data_source_block           pa9295a
_cod_original_cell_volume        2699.0(10)
_cod_database_code               2101288
X-ray diffraction and computer modelling study of the structure and conformation of poly(3-decylthiophene)
Luzny, W.; Acta Crystallographica Section B 51 (1995) 255–260; doi:10.1107/S0108768194007986

data_2101289
_publ_section_title
;
 X-ray diffraction and computer modelling study of the structure and
 conformation of poly(3-decylthiophene)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              255
_journal_page_last               260
_journal_paper_doi               10.1107/S0108768194007986
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C56 H88 S4'
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   23.9
_cell_length_b                   15.6
_cell_length_c                   3.8
_cell_volume                     1416.792
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_cod_data_source_file            se0143.cif
_cod_data_source_block           se0143a
_cod_database_code               2101289
Structure of C~36~H~52~Cl~6~InN~3~O~14~
Spengler, R.; Lange, J.; Zimmermann, H.; Burzlaff, H.; Veltsistas, P. G.; Karayannis, M. I.; Acta Crystallographica Section B 51 (1995) 174–177; doi:10.1107/S010876819400563X

data_2101290
_publ_section_title
;
 Structure of C~36~H~52~Cl~6~InN~3~O~14~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              174
_journal_page_last               177
_journal_paper_doi               10.1107/S010876819400563X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C36 H52 Cl6 In N3 O14'
_chemical_formula_weight         1078.36
_space_group_IT_number           60
_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                   26.639(4)
_cell_length_b                   16.667(2)
_cell_length_c                   10.538(2)
_cell_volume                     4678.8(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    0.9087
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             2208
_cod_data_source_file            se0148.cif
_cod_data_source_block           se0148a
_cod_original_cell_volume        4678.6(5)
_cod_database_code               2101290
Structure and thermal motion of sulfonylbis(phosphorimidic trichloride), So~2~(NPCl~3~)~2~ at 100 K
Belaj, F.; Acta Crystallographica Section B 51 (1995) 161–166; doi:10.1107/S0108768194011250

data_2101293
_publ_section_title
;
 Structure and thermal motion of sulfonylbis(phosphorimidic
 trichloride), So~2~(NPCl~3~)~2~ at 100 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              161
_journal_page_last               166
_journal_paper_doi               10.1107/S0108768194011250
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Cl6 N2 O2 P2 S'
_chemical_formula_weight         366.74
_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                 95.110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8430(10)
_cell_length_b                   7.7510(10)
_cell_length_c                   12.374(2)
_cell_volume                     1131.4(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.956
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_F_000             712
_cod_data_source_file            se0160.cif
_cod_data_source_block           se0160a
_cod_original_cell_volume        1131.4(2)
_cod_database_code               2101293
Structures of racemic halogen-substituted 3-hydroxy-3-phenylpropionic acids; relations between spontaneously resolved and racemic compounds
Larsen, S.; Marthi, K.; Acta Crystallographica Section B 51 (1995) 338–346; doi:10.1107/S0108768194011663

data_2101301
_publ_section_title
;
 Structures of racemic halogen-substituted 3-hydroxy-3-phenylpropionic
 acids; relations between spontaneously resolved and racemic compounds
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              338
_journal_page_last               346
_journal_paper_doi               10.1107/S0108768194011663
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H9 Cl O3'
_chemical_formula_weight         200.61
_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                 110.873(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.301(2)
_cell_length_b                   5.7117(8)
_cell_length_c                   11.2462(13)
_cell_volume                     918.4(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    3.515
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             416
_cod_data_source_file            ab0332.cif
_cod_data_source_block           ab0332a
_cod_database_code               2101301
Structures of racemic halogen-substituted 3-hydroxy-3-phenylpropionic acids; relations between spontaneously resolved and racemic compounds
Larsen, S.; Marthi, K.; Acta Crystallographica Section B 51 (1995) 338–346; doi:10.1107/S0108768194011663

data_2101302
_publ_section_title
;
 Structures of racemic halogen-substituted 3-hydroxy-3-phenylpropionic
 acids; relations between spontaneously resolved and racemic compounds
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              338
_journal_page_last               346
_journal_paper_doi               10.1107/S0108768194011663
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H9 Br O3'
_chemical_formula_weight         245.07
_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                 111.280(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.498(3)
_cell_length_b                   5.7513(12)
_cell_length_c                   11.298(2)
_cell_volume                     938.4(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    5.807
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             488
_cod_data_source_file            ab0332.cif
_cod_data_source_block           ab0332b
_cod_database_code               2101302