LMucko/crystallography-open-database huggingface dataset:
Structures of synthetic K~2~MgSi~5~O~12~ leucites by integrated X-ray powder diffraction, electron diffraction and ^29^Si MAS NMR methods
Bell, A. M. T.; Henderson, C. M. B.; Redfern, S. A. T.; Cernik, R. J.; Champness, P. E.; Fitch, A. N.; Kohn, S. C.; Acta Crystallographica Section B 50 (1994) 31–41; doi:10.1107/S0108768193008754

data_2101100
_publ_section_title
;
 Structures of synthetic K~2~MgSi~5~O~12~ leucites by integrated X-ray
 powder diffraction, electron diffraction and ^29^Si MAS NMR methods
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              31
_journal_page_last               41
_journal_paper_doi               10.1107/S0108768193008754
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'K2 Mg O12 Si5'
_chemical_formula_weight         435
_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                 91.69
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.168(5)
_cell_length_b                   13.65180(10)
_cell_length_c                   13.072(5)
_cell_volume                     2348(2)
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     1.52094
_cod_data_source_file            li0152.cif
_cod_database_code               2101100
Molecular and electronic structures of two (anticonvulsant) diphenylhydantoin derivatives
Ciechanowicz-Rutkowska, M.; Kieć-Kononowicz, K.; Howard, S. T.; Lieberman, H.; Hursthouse, M. B.; Acta Crystallographica Section B 50 (1994) 86–96; doi:10.1107/S0108768193007943

data_2101101
_publ_section_title
;
 Molecular and electronic structures of two (anticonvulsant)
 diphenylhydantoin derivatives
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              86
_journal_page_last               96
_journal_paper_doi               10.1107/S0108768193007943
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C24 H20 N2 O4'
_chemical_formula_weight         400.434
_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                102.10(2)
_cell_angle_beta                 95.44(5)
_cell_angle_gamma                109.120(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7640(3)
_cell_length_b                   11.1120(10)
_cell_length_c                   11.323(2)
_cell_volume                     1002.6(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.0852
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_F_000             420
_cod_data_source_file            mu0307.cif
_cod_data_source_block           mu0307a
_cod_original_cell_volume        1002.7(3)
_cod_database_code               2101101
Molecular and electronic structures of two (anticonvulsant) diphenylhydantoin derivatives
Ciechanowicz-Rutkowska, M.; Kieć-Kononowicz, K.; Howard, S. T.; Lieberman, H.; Hursthouse, M. B.; Acta Crystallographica Section B 50 (1994) 86–96; doi:10.1107/S0108768193007943

data_2101102
_publ_section_title
;
 Molecular and electronic structures of two (anticonvulsant)
 diphenylhydantoin derivatives
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              86
_journal_page_last               96
_journal_paper_doi               10.1107/S0108768193007943
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C24 H18 Cl2 N2 O4'
_chemical_formula_weight         469.323
_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                 94.281(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0392(7)
_cell_length_b                   9.7237(6)
_cell_length_c                   26.9768(12)
_cell_volume                     2102.9(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.3417
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_F_000             968
_cod_data_source_file            mu0307.cif
_cod_data_source_block           mu0307b
_cod_original_cell_volume        2102.9(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2101102
Crystalline phases related to a decagonal quasicrystal. I. A single-crystal X-ray diffraction study of the orthorhombic Al~3~Mn phase
Shi, N. C.; Li, X. Z.; Ma, Z. S.; Kuo, K. H.; Acta Crystallographica Section B 50 (1994) 22–30; doi:10.1107/S0108768193008729

data_2101103
_publ_section_title
;
 Crystalline phases related to a decagonal quasicrystal. I. A
 single-crystal X-ray diffraction study of the orthorhombic Al~3~Mn
 phase
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              22
_journal_page_last               30
_journal_paper_doi               10.1107/S0108768193008729
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Al28 Mn11'
_chemical_formula_weight         1356.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.837(4)
_cell_length_b                   12.457(2)
_cell_length_c                   12.505(2)
_cell_volume                     2311.2(8)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    6.582
_exptl_crystal_density_diffrn    3.90
_exptl_crystal_F_000             2550.15
_cod_data_source_file            st0614.cif
_cod_data_source_block           st0614a
_cod_database_code               2101103
Crystal and molecular structures of bismuth compounds of a spiro-σ-sulfurane type
Yoshida, S.; Yasui, M.; Iwasaki, F.; Yamamoto, Y.; Chen, X.; Akiba, K.; Acta Crystallographica Section B 50 (1994) 151–157; doi:10.1107/S0108768193010201

data_2101104
_publ_section_title
;
 Crystal and molecular structures of bismuth compounds of a
 spiro-\s-sulfurane type
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              151
_journal_page_last               157
_journal_paper_doi               10.1107/S0108768193010201
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C19 H23 Bi1 O2'
_chemical_formula_sum            'C19 H23 Bi O2'
_chemical_formula_weight         492.37
_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                 103.17(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.635(3)
_cell_length_b                   8.837(2)
_cell_length_c                   18.149(4)
_cell_volume                     1817.0(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    9.680
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             944
_cod_data_source_file            as0619.cif
_cod_data_source_block           as0619a
_cod_original_cell_volume        1817.0(7)
_cod_original_formula_sum        'C19 H23 Bi1 O2'
_cod_database_code               2101104
Crystal and molecular structures of bismuth compounds of a spiro-σ-sulfurane type
Yoshida, S.; Yasui, M.; Iwasaki, F.; Yamamoto, Y.; Chen, X.; Akiba, K.; Acta Crystallographica Section B 50 (1994) 151–157; doi:10.1107/S0108768193010201

data_2101105
_publ_section_title
;
 Crystal and molecular structures of bismuth compounds of a
 spiro-\s-sulfurane type
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              151
_journal_page_last               157
_journal_paper_doi               10.1107/S0108768193010201
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C18 H21 Bi1 O2'
_chemical_formula_sum            'C18 H21 Bi O2'
_chemical_formula_weight         478.34
_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.
_cell_angle_beta                 109.69(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            12
_cell_length_a                   19.902(4)
_cell_length_b                   18.353(2)
_cell_length_c                   17.303(2)
_cell_volume                     5950.6(17)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.865
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      1.663
_exptl_crystal_F_000             2736
_cod_data_source_file            as0619.cif
_cod_data_source_block           as0619b
_cod_original_cell_volume        5951.0(10)
_cod_original_formula_sum        'C18 H21 Bi1 O2'
_cod_database_code               2101105
Crystal and molecular structures of bismuth compounds of a spiro-σ-sulfurane type
Yoshida, S.; Yasui, M.; Iwasaki, F.; Yamamoto, Y.; Chen, X.; Akiba, K.; Acta Crystallographica Section B 50 (1994) 151–157; doi:10.1107/S0108768193010201

data_2101106
_publ_section_title
;
 Crystal and molecular structures of bismuth compounds of a
 spiro-\s-sulfurane type
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              151
_journal_page_last               157
_journal_paper_doi               10.1107/S0108768193010201
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C26 H30 Bi1 F12 N1 O3'
_chemical_formula_sum            'C26 H30 Bi F12 N O3'
_chemical_formula_weight         841.49
_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                 90.19(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.547(2)
_cell_length_b                   15.900(2)
_cell_length_c                   11.996(2)
_cell_volume                     2965.4(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    6.029
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      1.896
_exptl_crystal_F_000             1632
_cod_data_source_file            as0619.cif
_cod_data_source_block           as0619c
_cod_original_cell_volume        2965.4(8)
_cod_original_formula_sum        'C26 H30 Bi1 F12 N1 O3'
_cod_database_code               2101106
Effect of lanthanide contraction on the structures of the decatungstolanthanoate anions in K~3~Na~4~H~2~[LnW~10~O~36~].<i>n</i>H~2~O (Ln = Pr, Nd, Sm, Gd, Tb, Dy) crystals
Ozeki, T.; Yamase, T.; Acta Crystallographica Section B 50 (1994) 128–134; doi:10.1107/S0108768193011553

data_2101107
_publ_section_title
;
 Effect of lanthanide contraction on the structures of the
 decatungstolanthanoate anions in
 K~3~Na~4~H~2~[LnW~10~O~36~].<i>n</i>H~2~O (Ln = Pr, Nd, Sm, Gd, Tb,
 Dy) crystals
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              128
_journal_page_last               134
_journal_paper_doi               10.1107/S0108768193011553
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'H46 K3 Na4 O58 Pr W10'
_chemical_formula_weight         3163.0
_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                 96.360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.049(4)
_cell_length_b                   16.055(2)
_cell_length_c                   11.462(2)
_cell_volume                     5495.7(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    22.1
_exptl_crystal_density_diffrn    3.82
_exptl_crystal_F_000             5640
_cod_data_source_file            as0653.cif
_cod_data_source_block           as0653a
_cod_original_cell_volume        5496.0(10)
_cod_original_formula_sum        'H46 K3 Na4 O58 Pr1 W10'
_cod_database_code               2101107
Effect of lanthanide contraction on the structures of the decatungstolanthanoate anions in K~3~Na~4~H~2~[LnW~10~O~36~].<i>n</i>H~2~O (Ln = Pr, Nd, Sm, Gd, Tb, Dy) crystals
Ozeki, T.; Yamase, T.; Acta Crystallographica Section B 50 (1994) 128–134; doi:10.1107/S0108768193011553

data_2101108
_publ_section_title
;
 Effect of lanthanide contraction on the structures of the
 decatungstolanthanoate anions in
 K~3~Na~4~H~2~[LnW~10~O~36~].<i>n</i>H~2~O (Ln = Pr, Nd, Sm, Gd, Tb,
 Dy) crystals
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              128
_journal_page_last               134
_journal_paper_doi               10.1107/S0108768193011553
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'H46 K3 Na4 Nd O58 W10'
_chemical_formula_weight         3166.3
_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                 96.52(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.057(5)
_cell_length_b                   16.051(4)
_cell_length_c                   11.468(2)
_cell_volume                     5496.9(19)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    22.1
_exptl_crystal_density_diffrn    3.83
_exptl_crystal_F_000             5644
_cod_data_source_file            as0653.cif
_cod_data_source_block           as0653b
_cod_original_cell_volume        5497(2)
_cod_original_formula_sum        'H46 K3 Na4 Nd1 O58 W10'
_cod_database_code               2101108
Effect of lanthanide contraction on the structures of the decatungstolanthanoate anions in K~3~Na~4~H~2~[LnW~10~O~36~].<i>n</i>H~2~O (Ln = Pr, Nd, Sm, Gd, Tb, Dy) crystals
Ozeki, T.; Yamase, T.; Acta Crystallographica Section B 50 (1994) 128–134; doi:10.1107/S0108768193011553

data_2101109
_publ_section_title
;
 Effect of lanthanide contraction on the structures of the
 decatungstolanthanoate anions in
 K~3~Na~4~H~2~[LnW~10~O~36~].<i>n</i>H~2~O (Ln = Pr, Nd, Sm, Gd, Tb,
 Dy) crystals
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              128
_journal_page_last               134
_journal_paper_doi               10.1107/S0108768193011553
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Dy H44 K3 Na4 O57 W10'
_chemical_formula_weight         3166.6
_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                 96.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.816(6)
_cell_length_b                   16.097(4)
_cell_length_c                   11.443(2)
_cell_volume                     5458(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    22.7
_exptl_crystal_density_diffrn    3.85
_exptl_crystal_F_000             5628
_cod_data_source_file            as0653.cif
_cod_data_source_block           as0653c
_cod_original_formula_sum        'H44 Dy1 K3 Na4 O57 W10'
_cod_database_code               2101109
Electron-density and electrostatic potential distributions in nucleoside analogs. I. An experimental study of 3'-<i>O</i>-acetyl-2'-deoxy-5-methoxymethyluridine
Wei, Y.; Barton, R.; Robertson, B.; Acta Crystallographica Section B 50 (1994) 161–174; doi:10.1107/S0108768193012017

data_2101110
_publ_section_title
;
 Electron-density and electrostatic potential distributions in
 nucleoside analogs. I. An experimental study of
 3'-<i>O</i>-acetyl-2'-deoxy-5-methoxymethyluridine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              161
_journal_page_last               174
_journal_paper_doi               10.1107/S0108768193012017
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H18 N2 O7'
_chemical_formula_weight         314.297
_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                77.210(10)
_cell_angle_beta                 79.950(10)
_cell_angle_gamma                75.450(10)
_cell_formula_units_Z            1
_cell_length_a                   5.9701(7)
_cell_length_b                   6.7357(6)
_cell_length_c                   9.5770(10)
_cell_volume                     360.62(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.1278
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      1.43(2)
_exptl_crystal_F_000             166
_cod_data_source_file            cr0428.cif
_cod_data_source_block           cr0428a
_cod_original_cell_volume        360.63(6)
_cod_database_code               2101110
Direct determination of polymer crystal structures by electron crystallography ‒ isotactic poly(1-butene), form (III)
Dorset, D. L.; McCourt, M. P.; Kopp, S.; Wittmann, J.-C.; Lotz, B.; Acta Crystallographica Section B 50 (1994) 201–208; doi:10.1107/S0108768193009140

data_2101111
_publ_section_title
;
 Direct determination of polymer crystal structures by electron
 crystallography -- isotactic poly(1-butene), form (III)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              201
_journal_page_last               208
_journal_paper_doi               10.1107/S0108768193009140
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '(C4 H8)n'
_chemical_formula_sum            'C4 H8'
_chemical_formula_weight         56.068
_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                   12.38
_cell_length_b                   8.88
_cell_length_c                   7.56
_cell_volume                     831.104
_diffrn_radiation_type           electron
_cod_data_source_file            cr0447.cif
_cod_data_source_block           cr0447a
_cod_original_cell_volume        831.10
_cod_database_code               2101111
Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists
Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.; Acta Crystallographica Section B 50 (1994) 221–243; doi:10.1107/S0108768193010407

data_2101113
_publ_section_title
;
 Structures of histamine H~1~-receptor antagonists derived from the
 cimetidine group of histamine H~2~-receptor antagonists
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              221
_journal_page_last               243
_journal_paper_doi               10.1107/S0108768193010407
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C21 H27 Br4 N5 O'
_chemical_formula_weight         685.09
_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                102.47(2)
_cell_angle_beta                 92.77(2)
_cell_angle_gamma                103.28(2)
_cell_formula_units_Z            2
_cell_length_a                   6.314(2)
_cell_length_b                   11.192(2)
_cell_length_c                   19.441(5)
_cell_volume                     1298.6(6)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.16
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_F_000             672
_cod_data_source_file            ha0121.cif
_cod_data_source_block           ha0121a
_cod_original_cell_volume        1298.51
_cod_database_code               2101113