LMucko/crystallography-open-database huggingface dataset:
Structure of potassium sulfate at temperatures from 296 K down to 15 K
Ojima, K.; Nishihata, Y.; Sawada, A.; Acta Crystallographica, Section B: Structural Science 51 (1995) 287–293; doi:10.1107/S0108768194013327

data_2101319
_publ_section_title
;
 Structure of potassium sulfate at temperatures from 296 K down to 15 K
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              287
_journal_page_last               293
_journal_paper_doi               10.1107/S0108768194013327
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '(K 1+)2, O4 S 2- '
_chemical_formula_structural     'K2 (S O4)'
_chemical_formula_sum            'K2 O4 S'
_chemical_formula_weight         158
_chemical_name_systematic        'Dipotassium sulfate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7503(4)
_cell_length_b                   10.0395(6)
_cell_length_c                   7.4513(7)
_cell_measurement_temperature    200
_cell_volume                     430.16(6)
_diffrn_ambient_temperature      200
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    2.51
_exptl_crystal_density_diffrn    2.69
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1202
_refine_ls_R_factor_all          0.029
_cod_data_source_file            oh0048.cif
_cod_data_source_block           oh0048b
_cod_depositor_comments
;
 Adding anisotropic parameter values, measurement temperature, the R factor
 and additional information after consulting the original publication.

 Antanas Vaitkus,
 2018-08-13

 Correcting the summary chemical formula and moiety chemical formula.
 Adding the structural chemical formula and the systematic chemical name.

 Antanas Vaitkus,
 2018-08-13

 Updating space group information.

 Antanas Vaitkus,
 2018-08-13
;
_cod_original_cell_volume        430.16(5)
_cod_original_sg_symbol_Hall     'P 2n -2a'
_cod_original_formula_sum        'K2 O3 S1'
_cod_database_code               2101319
Structure of potassium sulfate at temperatures from 296 K down to 15 K
Ojima, K.; Nishihata, Y.; Sawada, A.; Acta Crystallographica, Section B: Structural Science 51 (1995) 287–293; doi:10.1107/S0108768194013327

data_2101320
_publ_section_title
;
 Structure of potassium sulfate at temperatures from 296 K down to 15 K
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              287
_journal_page_last               293
_journal_paper_doi               10.1107/S0108768194013327
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '(K 1+)2, O4 S 2- '
_chemical_formula_structural     'K2 (S O4)'
_chemical_formula_sum            'K2 O4 S'
_chemical_formula_weight         158
_chemical_name_systematic        'Dipotassium sulfate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7303(6)
_cell_length_b                   10.0100(10)
_cell_length_c                   7.4291(6)
_cell_measurement_temperature    100
_cell_volume                     426.14(7)
_diffrn_ambient_temperature      100
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    2.53
_exptl_crystal_density_diffrn    2.72
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1202
_refine_ls_R_factor_all          0.029
_cod_data_source_file            oh0048.cif
_cod_data_source_block           oh0048c
_cod_depositor_comments
;
 Adding anisotropic parameter values, measurement temperature, the R factor
 and additional information after consulting the original publication.

 Antanas Vaitkus,
 2018-08-13

 Correcting the summary chemical formula and moiety chemical formula.
 Adding the structural chemical formula and the systematic chemical name.

 Antanas Vaitkus,
 2018-08-13

 Updating space group information.

 Antanas Vaitkus,
 2018-08-13
;
_cod_original_sg_symbol_Hall     'P 2n -2a'
_cod_original_formula_sum        'K2 O3 S1'
_cod_database_code               2101320
Structure of potassium sulfate at temperatures from 296 K down to 15 K
Ojima, K.; Nishihata, Y.; Sawada, A.; Acta Crystallographica, Section B: Structural Science 51 (1995) 287–293; doi:10.1107/S0108768194013327

data_2101321
_publ_section_title
;
 Structure of potassium sulfate at temperatures from 296 K down to 15 K
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              287
_journal_page_last               293
_journal_paper_doi               10.1107/S0108768194013327
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '(K 1+)2, O4 S 2- '
_chemical_formula_structural     'K2 (S O4)'
_chemical_formula_sum            'K2 O4 S'
_chemical_formula_weight         158
_chemical_name_systematic        'Dipotassium sulfate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7224(5)
_cell_length_b                   10.0000(10)
_cell_length_c                   7.4226(6)
_cell_measurement_temperature    50
_cell_volume                     424.73(7)
_diffrn_ambient_temperature      50
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    2.54
_exptl_crystal_density_diffrn    2.73
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1207
_refine_ls_R_factor_all          0.022
_cod_data_source_file            oh0048.cif
_cod_depositor_comments
;
 Adding anisotropic parameter values, measurement temperature, the R factor
 and additional information after consulting the original publication.

 Antanas Vaitkus,
 2018-08-13

 Correcting the summary chemical formula and moiety chemical formula.
 Adding the structural chemical formula and the systematic chemical name.

 Antanas Vaitkus,
 2018-08-13

 Updating space group information.

 Antanas Vaitkus,
 2018-08-13
;
_cod_original_sg_symbol_Hall     'P 2n -2a'
_cod_original_formula_sum        'K2 O3 S1'
_cod_database_code               2101321
Structure of potassium sulfate at temperatures from 296 K down to 15 K
Ojima, K.; Nishihata, Y.; Sawada, A.; Acta Crystallographica, Section B: Structural Science 51 (1995) 287–293; doi:10.1107/S0108768194013327

data_2101322
_publ_section_title
;
 Structure of potassium sulfate at temperatures from 296 K down to 15 K
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              287
_journal_page_last               293
_journal_paper_doi               10.1107/S0108768194013327
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '(K 1+)2, O4 S 2- '
_chemical_formula_structural     'K2 (S O4)'
_chemical_formula_sum            'K2 O4 S'
_chemical_formula_weight         158
_chemical_name_systematic        'Dipotassium sulfate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7226(4)
_cell_length_b                   9.9985(4)
_cell_length_c                   7.4218(4)
_cell_measurement_temperature    15
_cell_volume                     424.66(4)
_diffrn_ambient_temperature      15
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    2.54
_exptl_crystal_density_diffrn    2.73
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1369
_refine_ls_R_factor_all          0.025
_cod_data_source_file            oh0048.cif
_cod_depositor_comments
;
 Adding anisotropic parameter values, measurement temperature, the R factor
 and additional information after consulting the original publication.

 Antanas Vaitkus,
 2018-08-13

 Correcting the summary chemical formula and moiety chemical formula.
 Adding the structural chemical formula and the systematic chemical name.

 Antanas Vaitkus,
 2018-08-13

 Updating space group information.

 Antanas Vaitkus,
 2018-08-13
;
_cod_original_sg_symbol_Hall     'P 2n -2a'
_cod_original_formula_sum        'K2 O3 S1'
_cod_database_code               2101322
Two 9,10-anthracenocryptand silver(I) nitrate complexes. Fluorescence modulated by Ag^+^ as a function of the geometry of the complex
Andrianatoandro, H.; Barrans, Y.; Marsau, P.; Desvergne, J.-P.; Fages, F.; Bouas-Laurent, H.; Acta Crystallographica Section B 51 (1995) 293–300; doi:10.1107/S0108768194011572

data_2101323
_publ_section_title
;
 Two 9,10-anthracenocryptand silver(I) nitrate complexes. Fluorescence
 modulated by Ag^+^ as a function of the geometry of the complex
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              293
_journal_page_last               300
_journal_paper_doi               10.1107/S0108768194011572
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C30 H42 Ag N3 O8'
_chemical_formula_weight         679.8
_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                 110.200(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.4790(10)
_cell_length_b                   15.7510(10)
_cell_length_c                   19.1770(10)
_cell_volume                     2970.6(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    5.95
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             1416
_cod_data_source_file            pa0297.cif
_cod_data_source_block           pa0297a
_cod_original_cell_volume        2968.88(5)
_cod_original_formula_sum        'C30 H42 Ag1 N3 O8'
_cod_database_code               2101323
Two 9,10-anthracenocryptand silver(I) nitrate complexes. Fluorescence modulated by Ag^+^ as a function of the geometry of the complex
Andrianatoandro, H.; Barrans, Y.; Marsau, P.; Desvergne, J.-P.; Fages, F.; Bouas-Laurent, H.; Acta Crystallographica Section B 51 (1995) 293–300; doi:10.1107/S0108768194011572

data_2101324
_publ_section_title
;
 Two 9,10-anthracenocryptand silver(I) nitrate complexes. Fluorescence
 modulated by Ag^+^ as a function of the geometry of the complex
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              293
_journal_page_last               300
_journal_paper_doi               10.1107/S0108768194011572
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C32 H45 Ag N3 O7.5'
_chemical_formula_weight         699.6
_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                 98.830(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   34.5450(10)
_cell_length_b                   10.0350(10)
_cell_length_c                   38.188(2)
_cell_volume                     13081.3(16)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    5.48
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             5840
_cod_data_source_file            pa0297.cif
_cod_data_source_block           pa0297b
_cod_original_cell_volume        13081.30(10)
_cod_original_formula_sum        'C32 H45 Ag1 N3 O7.5'
_cod_database_code               2101324
The yellow toxins produced by <i>Cercospora beticola</i>. V. Structure of beticolins 2 and 4
Prangé, T.; Neuman, A.; Milat, M.-L.; Blein, J. P.; Acta Crystallographica Section B 51 (1995) 308–314; doi:10.1107/S0108768194006063

data_2101325
_publ_section_title
;
 The yellow toxins produced by <i>Cercospora beticola</i>. V. Structure
 of beticolins 2 and 4
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              308
_journal_page_last               314
_journal_paper_doi               10.1107/S0108768194006063
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C31 H23 Cl O13'
_chemical_formula_weight         638.97
_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                   20.230(6)
_cell_length_b                   18.921(5)
_cell_length_c                   8.205(3)
_cell_volume                     3140.6(17)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.546
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1320
_cod_data_source_file            pa0299.cif
_cod_data_source_block           pa0299a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18
;
_cod_original_cell_volume        3140.6
_cod_database_code               2101325
The yellow toxins produced by <i>Cercospora beticola</i>. V. Structure of beticolins 2 and 4
Prangé, T.; Neuman, A.; Milat, M.-L.; Blein, J. P.; Acta Crystallographica Section B 51 (1995) 308–314; doi:10.1107/S0108768194006063

data_2101326
_publ_section_title
;
 The yellow toxins produced by <i>Cercospora beticola</i>. V. Structure
 of beticolins 2 and 4
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              308
_journal_page_last               314
_journal_paper_doi               10.1107/S0108768194006063
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C31 H23 Cl O14'
_chemical_formula_weight         654.97
_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                   20.585(5)
_cell_length_b                   18.721(4)
_cell_length_c                   8.206(3)
_cell_volume                     3162.4(15)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.571
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1352
_cod_data_source_file            pa0299.cif
_cod_data_source_block           pa0299b
_cod_original_cell_volume        3162.3
_cod_database_code               2101326
Structure of 9-deoxo-9a-<i>N</i>-[<i>N</i>'-(4-pyridyl)-carbamoyl]-9a-aza-9a-homoerythromycin A and conformational analysis of analogous 9a-aza 15-membered azalides in the solid state
Sheldrick, G. M.; Kojić-Prodić, B.; Banić, Z.; Kobrehel, G.; Kujundzić, N.; Acta Crystallographica Section B 51 (1995) 358–366; doi:10.1107/S0108768194012796

data_2101327
_publ_section_title
;Structure of
 9-deoxo-9a-<i>N</i>-[<i>N</i>'-(4-pyridyl)-carbamoyl]-9a-aza-9a-homoerythromycin
 A and conformational analysis of analogous 9a-aza 15-membered azalides in the
 solid state
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              358
_journal_page_last               366
_journal_paper_doi               10.1107/S0108768194012796
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C46 H80 N4 O14'
_chemical_formula_weight         913
_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                105.225(3)
_cell_angle_beta                 96.140(5)
_cell_angle_gamma                90.248(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3796(5)
_cell_length_b                   14.5809(5)
_cell_length_c                   17.1521(9)
_cell_volume                     2489.0(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.7
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             992
_cod_data_source_file            se0165.cif
_cod_data_source_block           se0165a
_cod_database_code               2101327
Experimental evidence for the existence of non-nuclear maxima in the electron-density distribution of metallic beryllium. A comparative study of the maximum entropy method and the multipole refinement method
Iversen, B. B.; Larsen, F. K.; Souhassou, M.; Takata, M.; Acta Crystallographica Section B 51 (1995) 580–591; doi:10.1107/S0108768194010360

data_2101328
_publ_section_title
;
 Experimental evidence for the existence of non-nuclear maxima in the
 electron-density distribution of metallic beryllium. A comparative
 study of the maximum entropy method and the multipole refinement
 method
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              580
_journal_page_last               591
_journal_paper_doi               10.1107/S0108768194010360
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'B17 Be N2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   2.2853(3)
_cell_length_b                   2.2853(3)
_cell_length_c                   3.5842(2)
_cell_volume                     16.211(3)
_cod_data_source_file            ab0327.cif
_cod_data_source_block           ab0327a
_cod_original_formula_sum        'Be N2 B17'
_cod_database_code               2101328
Bond lengths, and beyond
Destro, R.; Merati, F.; Acta Crystallographica Section B 51 (1995) 559–570; doi:10.1107/S0108768195005088

data_2101329
_publ_section_title
;
 Bond lengths, and beyond
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              559
_journal_page_last               570
_journal_paper_doi               10.1107/S0108768195005088
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H10 O2'
_chemical_formula_weight         234.26
_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                90.0
_cell_angle_beta                 94.344(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.0480(9)
_cell_length_b                   12.6658(13)
_cell_length_c                   9.6516(8)
_cell_volume                     1102.90(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             488
_cod_data_source_file            hr0026.cif
_cod_data_source_block           hr0026a
_cod_original_cell_volume        1102.9(2)
_cod_database_code               2101329
Conformation of the two potential antipsychotic agents (–)-(<i>S</i>)-3-bromo-5,6-dimethoxy-<i>N</i>-[(1-ethyl-2-pyrrolidinyl)methyl]benzamide, FLB 457, and its 2-hydroxy analogue, FLB 463
Stensland, B.; Csöregh, I.; Högberg, T.; Acta Crystallographica Section B 51 (1995) 847–856; doi:10.1107/S0108768195001790

data_2101330
_publ_section_title
;Conformation of the two potential antipsychotic agents
 (--)-(<i>S</i>)-3-bromo-5,6-dimethoxy-<i>N</i>-[(1-ethyl-2-pyrrolidinyl)methyl]benzamide,
 FLB 457, and its 2-hydroxy analogue, FLB 463
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              847
_journal_page_last               856
_journal_paper_doi               10.1107/S0108768195001790
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H24 Br2 N2 O3'
_chemical_formula_weight         452.2
_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                   28.900(2)
_cell_length_b                   8.747(3)
_cell_length_c                   7.5850(10)
_cell_volume                     1917.4(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    5.535
_exptl_crystal_density_diffrn    1.563
_cod_data_source_file            ab0336.cif
_cod_data_source_block           ab0336a
_cod_original_cell_volume        1917.4
_cod_database_code               2101330