LMucko/crystallography-open-database huggingface dataset:
Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime
Takenaka, Y.; Kojima, Y.; Ohashi, Y.; Acta Crystallographica Section B 49 (1993) 852–859; doi:10.1107/S010876819300374X

data_2101029
_publ_section_title
;
 Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs
 of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              852
_journal_page_last               859
_journal_paper_doi               10.1107/S010876819300374X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C19 H29 Co1 N6 O4'
_chemical_formula_sum            'C19 H29 Co N6 O4'
_chemical_formula_weight         464.4
_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                 98.80(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.818(6)
_cell_length_b                   13.713(6)
_cell_length_c                   9.419(5)
_cell_volume                     1125.5(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.794
_exptl_crystal_density_diffrn    1.37
_cod_data_source_file            as0632.cif
_cod_data_source_block           as0632e
_cod_depositor_comments
;
 Marking atoms 'C10S', 'H101S', 'H102S', 'H103S' and 'C10R', 'H101R', 'H102R',
 'H103R' as belonging to disorder sites '1' and '2' respectively with the
 occupancies of 0.5 after consulting the original publication.

 Antanas Vaitkus,
 2018-02-05
;
_cod_original_cell_volume        1126.0(10)
_cod_original_formula_sum        'C19 H29 Co1 N6 O4'
_cod_database_code               2101029
Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime
Takenaka, Y.; Kojima, Y.; Ohashi, Y.; Acta Crystallographica Section B 49 (1993) 852–859; doi:10.1107/S010876819300374X

data_2101030
_publ_section_title
;
 Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs
 of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              852
_journal_page_last               859
_journal_paper_doi               10.1107/S010876819300374X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C19 H33 Co1 N6 O6'
_chemical_formula_sum            'C19 H33 Co N6 O6'
_chemical_formula_weight         500.4
_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                 99.76(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   16.783(5)
_cell_length_b                   10.739(3)
_cell_length_c                   6.826(4)
_cell_volume                     1212.5(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.747
_exptl_crystal_density_diffrn    1.37
_cod_data_source_file            as0632.cif
_cod_data_source_block           as0632f
_cod_original_formula_sum        'C19 H33 Co1 N6 O6'
_cod_database_code               2101030
Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime
Takenaka, Y.; Kojima, Y.; Ohashi, Y.; Acta Crystallographica Section B 49 (1993) 852–859; doi:10.1107/S010876819300374X

data_2101031
_publ_section_title
;
 Crystalline-state reaction of cobaloxime complexes. 16. Two polymorphs
 of [(<i>S</i>)-1-cyanoethyl][(<i>S</i>)-phenylethylamine]cobaloxime
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              852
_journal_page_last               859
_journal_paper_doi               10.1107/S010876819300374X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C19 H33 Co1 N6 O6'
_chemical_formula_sum            'C19 H33 Co N6 O6'
_chemical_formula_weight         500.4
_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                 99.84(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   16.938(6)
_cell_length_b                   10.758(4)
_cell_length_c                   6.848(5)
_cell_volume                     1229.5(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.737
_exptl_crystal_density_diffrn    1.35
_cod_data_source_file            as0632.cif
_cod_data_source_block           as0632g
_cod_original_cell_volume        1230.0(10)
_cod_original_formula_sum        'C19 H33 Co1 N6 O6'
_cod_database_code               2101031
C–H···O packing motifs in some cyclopenta[<i>a</i>]phenanthrenes
Desiraju, G. R.; Kashino, S.; Coombs, M. M.; Glusker, J. P.; Acta Crystallographica Section B 49 (1993) 880–892; doi:10.1107/S0108768193001703

data_2101032
_publ_section_title
;
 C--H&#x00B7;&#x00B7;&#x00B7;O packing motifs in some
 cyclopenta[<i>a</i>]phenanthrenes
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              880
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768193001703
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C19 H16 O'
_chemical_formula_weight         260.33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.012(2)
_cell_length_b                   21.042(2)
_cell_length_c                   7.6465(6)
_cell_volume                     2737.2(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.56
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1104
_cod_data_source_file            cr0438.cif
_cod_data_source_block           cr0438a
_cod_original_cell_volume        2737.2(4)
_cod_database_code               2101032
Hydrogen thermal motion in calcium hydroxide: Ca(OH)~2~
Desgranges, L.; Grebille, D.; Calvarin, G.; Chevrier, G.; Floquet, N.; Niepce, J.-C.; Acta Crystallographica Section B 49 (1993) 812–817; doi:10.1107/S0108768193003556

data_2101033
_publ_section_title
;
 Hydrogen thermal motion in calcium hydroxide: Ca(OH)~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              812
_journal_page_last               817
_journal_paper_doi               10.1107/S0108768193003556
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Ca H2 O2'
_chemical_formula_weight         74
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   3.589(8)
_cell_length_b                   3.589(8)
_cell_length_c                   4.9111(14)
_cell_volume                     54.8
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.833(5)
_exptl_absorpt_coefficient_mu    0.1195
_exptl_crystal_density_diffrn    2.26
_exptl_crystal_F_000             9.028
_cod_data_source_file            du0369.cif
_cod_original_formula_sum        'H2 Ca O2'
_cod_database_code               2101033
Structure of a cyclophane host molecule
Forman, J. E.; Marsh, R. E.; Schaefer, W. P.; Dougherty, D. A.; Acta Crystallographica Section B 49 (1993) 892–896; doi:10.1107/S0108768193002435

data_2101034
_publ_section_title
;
 Structure of a cyclophane host molecule
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              892
_journal_page_last               896
_journal_paper_doi               10.1107/S0108768193002435
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C56 H44 O12,C2 H3 N1'
_chemical_formula_sum            'C58 H47 N O12'
_chemical_formula_weight         909
_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                   11.741(6)
_cell_length_b                   16.155(5)
_cell_length_c                   25.895(7)
_cell_volume                     4912(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_F_000             2020
_cod_data_source_file            hh0626.cif
_cod_data_source_block           hh0626a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_cell_volume        4912
_cod_original_formula_sum        'C58 H47 N1 O12'
_cod_database_code               2101034
Crystal structure correlations in the photochemistry of dimethyl 9-chloromethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Chen, J.; Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section B 49 (1993) 905–909; doi:10.1107/S0108768193004641

data_2101035
_publ_section_title
;
 Crystal structure correlations in the photochemistry of dimethyl
 9-chloromethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              905
_journal_page_last               909
_journal_paper_doi               10.1107/S0108768193004641
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H17 Cl O4'
_chemical_formula_weight         368.82
_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                 107.640(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.0870(10)
_cell_length_b                   16.2070(10)
_cell_length_c                   11.2330(10)
_cell_volume                     1750.0(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    2.14
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             768
_cod_data_source_file            hh0634.cif
_cod_data_source_block           hh0634a
_cod_original_cell_volume        1749.9(2)
_cod_database_code               2101035
Crystal structure correlations in the photochemistry of dimethyl 9-chloromethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Chen, J.; Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section B 49 (1993) 905–909; doi:10.1107/S0108768193004641

data_2101036
_publ_section_title
;
 Crystal structure correlations in the photochemistry of dimethyl
 9-chloromethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              905
_journal_page_last               909
_journal_paper_doi               10.1107/S0108768193004641
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H17 Cl O4'
_chemical_formula_weight         368.82
_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                98.13(2)
_cell_angle_beta                 91.78(2)
_cell_angle_gamma                99.540(10)
_cell_formula_units_Z            4
_cell_length_a                   13.8930(10)
_cell_length_b                   15.968(2)
_cell_length_c                   8.191(2)
_cell_volume                     1771.2(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    2.12
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             768
_cod_data_source_file            hh0634.cif
_cod_data_source_block           hh0634b
_cod_original_cell_volume        1771.2(4)
_cod_database_code               2101036
Crystal structure correlations in the photochemistry of dimethyl 9-chloromethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Chen, J.; Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section B 49 (1993) 905–909; doi:10.1107/S0108768193004641

data_2101037
_publ_section_title
;
 Crystal structure correlations in the photochemistry of dimethyl
 9-chloromethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              905
_journal_page_last               909
_journal_paper_doi               10.1107/S0108768193004641
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H17 Cl O4'
_chemical_formula_weight         368.82
_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                 112.100(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.7770(10)
_cell_length_b                   8.5810(10)
_cell_length_c                   15.1920(10)
_cell_volume                     1784.8(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    2.10
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             768
_cod_data_source_file            hh0634.cif
_cod_data_source_block           hh0634c
_cod_database_code               2101037
<i>X</i>‒<i>N</i> study of the electron density in (ND~4~)~2~Cu(SO~4~)~2~.6D~2~O at 9 K: flexible radial functions are vital
Figgis, B. N.; Iversen, B. B.; Larson, F. K.; Reynolds, P. A.; Acta Crystallographica Section B 49 (1993) 794–806; doi:10.1107/S0108768193002812

data_2101038
_publ_section_title
;
 <i>X</i>--<i>N</i> study of the electron density in
 (ND~4~)~2~Cu(SO~4~)~2~.6D~2~O at 9 K: flexible radial functions are
 vital
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              794
_journal_page_last               806
_journal_paper_doi               10.1107/S0108768193002812
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'D8 N2,Cu1 D12 O6,O8 S2'
_chemical_formula_sum            'Cu D20 N2 O14 S2'
_chemical_formula_weight         419.7
_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
_cell_angle_beta                 107.160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.393(2)
_cell_length_b                   12.666(2)
_cell_length_c                   6.0610(10)
_cell_volume                     689.0(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.01
_exptl_crystal_F_000             415
_cod_data_source_file            hl0025.cif
_cod_data_source_block           hl0025a
_cod_original_cell_volume        689.0(4)
_cod_original_formula_sum        'Cu1 D20 N2 O14 S2'
_cod_database_code               2101038
Structure and disorder in single-crystal lead zirconate, PbZrO~3~
Glazer, A. M.; Roleder, K.; Dec, J.; Acta Crystallographica Section B 49 (1993) 846–852; doi:10.1107/S0108768193005129

data_2101039
_publ_section_title
;
 Structure and disorder in single-crystal lead zirconate, PbZrO~3~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              846
_journal_page_last               852
_journal_paper_doi               10.1107/S0108768193005129
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'O3 Pb Zr'
_chemical_formula_weight         346.42
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.889(3)
_cell_length_b                   11.784(4)
_cell_length_c                   8.226(2)
_cell_volume                     570.9(4)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    61.268
_exptl_crystal_density_diffrn    8.06
_cod_data_source_file            hu0418.cif
_cod_data_source_block           hu0418a
_cod_original_cell_volume        570.8(4)
_cod_database_code               2101039
Studies on photochromism of a thermally stable fulgide in the crystalline state: X-ray crystallographic investigation of (<i>E</i>)-2-isopropylidene-3-(1-naphthylmethylene)succinic anhydride
Kumar, V. A.; Venkatesan, K.; Acta Crystallographica Section B 49 (1993) 896–900; doi:10.1107/S0108768193002253

data_2101040
_publ_section_title
;
 Studies on photochromism of a thermally stable fulgide in the
 crystalline state: X-ray crystallographic investigation of
 (<i>E</i>)-2-isopropylidene-3-(1-naphthylmethylene)succinic anhydride
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              896
_journal_page_last               900
_journal_paper_doi               10.1107/S0108768193002253
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H14 O3'
_chemical_formula_weight         278.31
_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                 117.500(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.4080(10)
_cell_length_b                   8.7620(10)
_cell_length_c                   13.4310(10)
_cell_volume                     1399.6(3)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.69
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      1.32
_exptl_crystal_F_000             584
_cod_data_source_file            li0143.cif
_cod_data_source_block           li0143a
_cod_original_cell_volume        1399.5(3)
_cod_database_code               2101040
Structural studies of `push–pull' butadienes
Dastidar, P.; Guru Row, T. N.; Venkatesan, K.; Acta Crystallographica Section B 49 (1993) 900–905; doi:10.1107/S0108768193002265

data_2101041
_publ_section_title
;
 Structural studies of `push--pull' butadienes
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              900
_journal_page_last               905
_journal_paper_doi               10.1107/S0108768193002265
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C11 H16 N2 O2'
_chemical_formula_sum            'C11 H16 N2 O2'
_chemical_formula_weight         208.26
_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.
_cell_angle_beta                 92.62(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.679(2)
_cell_length_b                   13.368(2)
_cell_length_c                   11.756(2)
_cell_volume                     1205.5(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.615
_exptl_crystal_density_diffrn    1.14
_exptl_crystal_F_000             448
_cod_data_source_file            li0144.cif
_cod_data_source_block           li0144a
_cod_database_code               2101041
Structural studies of `push–pull' butadienes
Dastidar, P.; Guru Row, T. N.; Venkatesan, K.; Acta Crystallographica Section B 49 (1993) 900–905; doi:10.1107/S0108768193002265

data_2101042
_publ_section_title
;
 Structural studies of `push--pull' butadienes
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              900
_journal_page_last               905
_journal_paper_doi               10.1107/S0108768193002265
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C14 H12 N2 S2'
_chemical_formula_sum            'C14 H12 N2 S2'
_chemical_formula_weight         272.38
_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                106.770(10)
_cell_angle_beta                 93.140(10)
_cell_angle_gamma                109.610(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8330(10)
_cell_length_b                   9.419(2)
_cell_length_c                   9.5200(10)
_cell_volume                     704.2(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    3.229
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_F_000             284
_cod_data_source_file            li0144.cif
_cod_data_source_block           li0144b
_cod_database_code               2101042