LMucko/crystallography-open-database huggingface dataset:
Structure of <i>trans</i>-1-{2-[(2-butoxy)phenylcarbamoyloxy]cycloheptylmethyl}piperidinium chloride
Kettmann, V.; Frešová, E.; Sivý, J.; Gregáň, F.; Acta Crystallographica Section C 49 (1993) 908–911; doi:10.1107/S0108270192012459

data_2001681
_publ_section_title
;Structure of
 <i>trans</i>-1-{2-[(2-butoxy)phenylcarbamoyloxy]cycloheptylmethyl}piperidinium
 chloride
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              908
_journal_page_last               911
_journal_paper_doi               10.1107/S0108270192012459
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C24 H39 Cl N2 O3'
_chemical_formula_weight         439.0
_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_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.57(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.114(7)
_cell_length_b                   18.747(11)
_cell_length_c                   14.185(9)
_cell_volume                     2346(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.86
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      1.250(10)
_exptl_crystal_F_000             952
_cod_data_source_file            du0340.cif
_cod_data_source_block           du0340_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        2346.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H39 Cl1 N2 O3'
_cod_database_code               2001681
Structures of Diels–Alder reaction bis-adducts of 4-phenyl- or 4-methyl-1,2,4-triazoline-3,5-dione with 1,6-methano[10]annulene
Agmon, I.; Ashkenazi, P.; Kaftory, M.; Acta Crystallographica Section C 49 (1993) 911–914; doi:10.1107/S0108270192012241

data_2001682
_publ_section_title
;
 Structures of Diels--Alder reaction bis-adducts of 4-phenyl- or
 4-methyl-1,2,4-triazoline-3,5-dione with 1,6-methano[10]annulene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              911
_journal_page_last               914
_journal_paper_doi               10.1107/S0108270192012241
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H16 N6 O4'
_chemical_formula_weight         368.35
_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                102.99(3)
_cell_angle_beta                 115.79(3)
_cell_angle_gamma                98.06(3)
_cell_formula_units_Z            2
_cell_length_a                   8.756(4)
_cell_length_b                   12.373(6)
_cell_length_c                   8.426(5)
_cell_volume                     770.9(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             384
_cod_data_source_file            al1019.cif
_cod_data_source_block           al1019_structure_1_of_3
_cod_original_cell_volume        770.86
_cod_database_code               2001682
Structures of Diels–Alder reaction bis-adducts of 4-phenyl- or 4-methyl-1,2,4-triazoline-3,5-dione with 1,6-methano[10]annulene
Agmon, I.; Ashkenazi, P.; Kaftory, M.; Acta Crystallographica Section C 49 (1993) 911–914; doi:10.1107/S0108270192012241

data_2001683
_publ_section_title
;
 Structures of Diels--Alder reaction bis-adducts of 4-phenyl- or
 4-methyl-1,2,4-triazoline-3,5-dione with 1,6-methano[10]annulene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              911
_journal_page_last               914
_journal_paper_doi               10.1107/S0108270192012241
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C27 H20 N6 O4'
_chemical_formula_weight         492.50
_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                 98.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.440(7)
_cell_length_b                   9.416(5)
_cell_length_c                   16.227(9)
_cell_volume                     2183(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.063
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1024
_cod_data_source_file            al1019.cif
_cod_data_source_block           al1019_structure_2_of_3
_cod_original_cell_volume        2182.55
_cod_database_code               2001683
Structures of Diels–Alder reaction bis-adducts of 4-phenyl- or 4-methyl-1,2,4-triazoline-3,5-dione with 1,6-methano[10]annulene
Agmon, I.; Ashkenazi, P.; Kaftory, M.; Acta Crystallographica Section C 49 (1993) 911–914; doi:10.1107/S0108270192012241

data_2001684
_publ_section_title
;
 Structures of Diels--Alder reaction bis-adducts of 4-phenyl- or
 4-methyl-1,2,4-triazoline-3,5-dione with 1,6-methano[10]annulene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              911
_journal_page_last               914
_journal_paper_doi               10.1107/S0108270192012241
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C28 H23 N6 O5'
_chemical_formula_weight         515.53
_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                68.49(3)
_cell_angle_beta                 111.39(3)
_cell_angle_gamma                97.72(3)
_cell_formula_units_Z            2
_cell_length_a                   12.673(6)
_cell_length_b                   11.431(6)
_cell_length_c                   9.439(5)
_cell_volume                     1184.5(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.058
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             538
_cod_data_source_file            al1019.cif
_cod_data_source_block           al1019_structure_3_of_3
_cod_original_cell_volume        1184.52
_cod_database_code               2001684
9-Chloro-2-ethoxy-6-nitroacridine
Toma, P. H.; Nguyen, D. N.; Byrn, S. R.; Acta Crystallographica Section C 49 (1993) 914–916; doi:10.1107/S0108270192011909

data_2001685
_publ_section_title
;
 9-Chloro-2-ethoxy-6-nitroacridine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              914
_journal_page_last               916
_journal_paper_doi               10.1107/S0108270192011909
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H11 Cl1 N2 O3,C1 H1 Cl3'
_chemical_formula_sum            'C16 H12 Cl4 N2 O3'
_chemical_formula_weight         422.10
_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                84.420(10)
_cell_angle_beta                 79.420(10)
_cell_angle_gamma                83.230(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3490(10)
_cell_length_b                   10.613(2)
_cell_length_c                   11.721(2)
_cell_volume                     889.7(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.685
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             428
_cod_data_source_file            gr0204.cif
_cod_data_source_block           gr0204_structure_1_of_1
_cod_original_cell_volume        889.7(4)
_cod_database_code               2001685
Structures of 2,3-diethyl-6,7-dihydro-5<i>H</i>-2aλ^4^-selena-2,3,4a,7a-tetraazacyclopent[<i>cd</i>]indene-1(2<i>H</i>),4(3<i>H</i>)-diselone and 1,4-bis(ethylimino)-5,6-dihydro-2,2aλ^4^,3-triselena-4a,6a-diazacyclopenta[<i>cd</i>]pentalene
Billing, D. G.; Ferg, E. E.; Lai, L.-L.; Levendis, D. C.; Reid, D. H.; Acta Crystallographica Section C 49 (1993) 917–921; doi:10.1107/S0108270192011582

data_2001686
_publ_section_title
;Structures of
 2,3-diethyl-6,7-dihydro-5<i>H</i>-2a\l^4^-selena-2,3,4a,7a-tetraazacyclopent[<i>cd</i>]indene-1(2<i>H</i>),4(3<i>H</i>)-diselone
 and
 1,4-bis(ethylimino)-5,6-dihydro-2,2a\l^4^,3-triselena-4a,6a-diazacyclopenta[<i>cd</i>]pentalene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              917
_journal_page_last               921
_journal_paper_doi               10.1107/S0108270192011582
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H16 N4 Se3'
_chemical_formula_weight         429.146
_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                 99.20(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.322(2)
_cell_length_b                   10.531(3)
_cell_length_c                   12.939(2)
_cell_volume                     715.9(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.484
_exptl_crystal_density_diffrn    1.99
_exptl_crystal_F_000             412
_cod_data_source_file            ab1012.cif
_cod_data_source_block           ab1012_structure_1_of_2
_cod_original_cell_volume        715.85
_cod_database_code               2001686
Structures of 2,3-diethyl-6,7-dihydro-5<i>H</i>-2aλ^4^-selena-2,3,4a,7a-tetraazacyclopent[<i>cd</i>]indene-1(2<i>H</i>),4(3<i>H</i>)-diselone and 1,4-bis(ethylimino)-5,6-dihydro-2,2aλ^4^,3-triselena-4a,6a-diazacyclopenta[<i>cd</i>]pentalene
Billing, D. G.; Ferg, E. E.; Lai, L.-L.; Levendis, D. C.; Reid, D. H.; Acta Crystallographica Section C 49 (1993) 917–921; doi:10.1107/S0108270192011582

data_2001687
_publ_section_title
;Structures of
 2,3-diethyl-6,7-dihydro-5<i>H</i>-2a\l^4^-selena-2,3,4a,7a-tetraazacyclopent[<i>cd</i>]indene-1(2<i>H</i>),4(3<i>H</i>)-diselone
 and
 1,4-bis(ethylimino)-5,6-dihydro-2,2a\l^4^,3-triselena-4a,6a-diazacyclopenta[<i>cd</i>]pentalene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              917
_journal_page_last               921
_journal_paper_doi               10.1107/S0108270192011582
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H14 N4 Se3'
_chemical_formula_weight         415.199
_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                 93.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0050(10)
_cell_length_b                   13.717(2)
_cell_length_c                   11.9500(10)
_cell_volume                     1309.8(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    8.178
_exptl_crystal_density_diffrn    2.10
_exptl_crystal_F_000             792
_cod_data_source_file            ab1012.cif
_cod_data_source_block           ab1012_structure_2_of_2
_cod_original_cell_volume        1309.76
_cod_database_code               2001687
Structure of a covalently linked cross-section representative of a hydrogen-bonded dA^. ^dT base pair
Bhat, B.; Wilson, S. R.; Leonard, N. J.; Acta Crystallographica Section C 49 (1993) 921–924; doi:10.1107/S0108270192012009

data_2001688
_publ_section_title
;
 Structure of a covalently linked cross-section representative of a
 hydrogen-bonded dA^. ^dT base pair
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              921
_journal_page_last               924
_journal_paper_doi               10.1107/S0108270192012009
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C26 H28 N8 O9,C2 H3 N1,H2 O1'
_chemical_formula_sum            'C28 H33 N9 O10'
_chemical_formula_weight         655.63
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.7(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.659(2)
_cell_length_b                   15.097(3)
_cell_length_c                   17.138(5)
_cell_volume                     1454.2(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.109
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             688
_cod_data_source_file            gr1001.cif
_cod_data_source_block           gr1001_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_cell_volume        1454.0(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2001688
Structure of lithium nickel phosphate
Abrahams, I.; Easson, K. S.; Acta Crystallographica Section C 49 (1993) 925–926; doi:10.1107/S0108270192013064

data_2001689
_publ_section_title
;
 Structure of lithium nickel phosphate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              925
_journal_page_last               926
_journal_paper_doi               10.1107/S0108270192013064
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Li1 Ni1 O4 P1'
_chemical_formula_sum            'Li Ni O4 P'
_chemical_formula_weight         160.60
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.03170(10)
_cell_length_b                   5.85390(10)
_cell_length_c                   4.67680(10)
_cell_volume                     274.643(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    14.436
_exptl_crystal_density_diffrn    3.884
_exptl_crystal_F_000             312
_cod_data_source_file            ha1024.cif
_cod_data_source_block           ha1024_structure_1_of_1
_cod_original_cell_volume        274.650(10)
_cod_original_formula_sum        'Li1 Ni1 O4 P1'
_cod_database_code               2001689
Structure of trichloro(9-methyladeninium)zinc(II) monohydrate
Maixner, J.; Zachová, J.; Acta Crystallographica Section C 49 (1993) 927–929; doi:10.1107/S0108270192010837

data_2001690
_publ_section_title
;
 Structure of trichloro(9-methyladeninium)zinc(II) monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              927
_journal_page_last               929
_journal_paper_doi               10.1107/S0108270192010837
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C6 H8 Cl3 N5 Zn,H2 O'
_chemical_formula_sum            'C6 H10 Cl3 N5 O Zn'
_chemical_formula_weight         339.9
_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                 100.720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3340(10)
_cell_length_b                   14.2040(10)
_cell_length_c                   14.2150(10)
_cell_volume                     1256.6(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.632
_exptl_crystal_density_diffrn    1.7960(10)
_exptl_crystal_F_000             680
_cod_data_source_file            li1022.cif
_cod_data_source_block           li1022_structure_1_of_1
_cod_original_cell_volume        1256.6(5)
_cod_database_code               2001690
Structure of tris(η^5^-cyclopentadienyl)uranium thiocyanate
Spirlet, M. R.; Rebizant, J.; Apostolidis, C.; Kanellakopulos, B.; Acta Crystallographica Section C 49 (1993) 929–931; doi:10.1107/S0108270192011211

data_2001691
_publ_section_title
;
 Structure of tris(\h^5^-cyclopentadienyl)uranium thiocyanate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              929
_journal_page_last               931
_journal_paper_doi               10.1107/S0108270192011211
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H15 N S U'
_chemical_formula_weight         491.40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.427(2)
_cell_length_b                   8.323(3)
_cell_length_c                   11.772(5)
_cell_volume                     1511.5(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    10.3025
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_F_000             904
_cod_data_source_file            mu1000.cif
_cod_data_source_block           mu1000_structure_1_of_1
_cod_original_cell_volume        1511.0(10)
_cod_original_formula_sum        'C16 H15 N1 S1 U1'
_cod_database_code               2001691
Structure of 3-ferrocenyl-2-butenoic acid
Zhu, Y.; Acta Crystallographica Section C 49 (1993) 931–932; doi:10.1107/S0108270192006632

data_2001692
_publ_section_title
;
 Structure of 3-ferrocenyl-2-butenoic acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              931
_journal_page_last               932
_journal_paper_doi               10.1107/S0108270192006632
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H14 Fe O2'
_chemical_formula_weight         270.11
_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                 102.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.813(4)
_cell_length_b                   8.353(5)
_cell_length_c                   12.297(4)
_cell_volume                     1185.5(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.255
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             560
_cod_data_source_file            hh0554.cif
_cod_data_source_block           hh0554_structure_1_of_1
_cod_original_cell_volume        1185.4
_cod_original_formula_sum        'C14 H14 Fe1 O2'
_cod_database_code               2001692
3-Methoxyazetidinium chloride
Bentzen, S.; Nielsen, P. H.; Anthoni, U.; Christophersen, C.; Gajhede, M.; Acta Crystallographica Section C 49 (1993) 932–934; doi:10.1107/S0108270192009314

data_2001693
_publ_section_title
;
 3-Methoxyazetidinium chloride
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              932
_journal_page_last               934
_journal_paper_doi               10.1107/S0108270192009314
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C4 H10 N1 O1,Cl1'
_chemical_formula_sum            'C4 H10 Cl N O'
_chemical_formula_weight         123.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                100.400(10)
_cell_angle_beta                 102.4170(10)
_cell_angle_gamma                94.0830(10)
_cell_formula_units_Z            2
_cell_length_a                   4.9016(8)
_cell_length_b                   7.9750(10)
_cell_length_c                   8.413(7)
_cell_volume                     313.8(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    4.608
_exptl_crystal_density_diffrn    1.308(2)
_exptl_crystal_F_000             132
_cod_data_source_file            ab1008.cif
_cod_data_source_block           ab1008_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        313.8(2)
_cod_original_formula_sum        'C4 H10 Cl1 N1 O1'
_cod_database_code               2001693
Structure and configuration of the Michael adduct of 2-(methylthio)thiolane <i>S</i>-oxide and butenone at 173 K
Brunck, J.-S.; Voss, J.; Olbrich, F.; Viebrock, H.; Acta Crystallographica Section C 49 (1993) 934–936; doi:10.1107/S0108270192013350

data_2001694
_publ_section_title
;
 Structure and configuration of the Michael adduct of
 2-(methylthio)thiolane <i>S</i>-oxide and butenone at 173 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              934
_journal_page_last               936
_journal_paper_doi               10.1107/S0108270192013350
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H16 O2 S2'
_chemical_formula_weight         220.36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2b 2a'
_symmetry_space_group_name_H-M   'P 21 a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.732(2)
_cell_length_b                   9.533(3)
_cell_length_c                   14.725(5)
_cell_volume                     1085.4(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54051
_exptl_absorpt_coefficient_mu    4.13
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             472
_cod_data_source_file            se1014.cif
_cod_data_source_block           se1014_structure_1_of_1
_cod_original_cell_volume        1086.1(6)
_cod_database_code               2001694