LMucko/crystallography-open-database huggingface dataset:
5-(η-<i>p</i>-Cymene)-6-ethoxy-5-ruthena-<i>nido</i>-decaborane(12)
Macgregor, S. A.; Welch, A. J.; Yellowlees, L. J.; Acta Crystallographica Section C 48 (1992) 629–633; doi:10.1107/S0108270191010934

data_2000948
_publ_section_title
;
 5-(\h-<i>p</i>-Cymene)-6-ethoxy-5-ruthena-<i>nido</i>-decaborane(12)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              629
_journal_page_last               633
_journal_paper_doi               10.1107/S0108270191010934
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C12 H31 B9 O Ru'
_chemical_formula_weight         389.3
_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            8
_cell_length_a                   11.310(3)
_cell_length_b                   18.146(11)
_cell_length_c                   18.926(4)
_cell_volume                     3884(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.786
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1600
_cod_data_source_file            mu0284.cif
_cod_data_source_block           mu0284a
_cod_original_formula_sum        'C12 H31 B9 O1 Ru1'
_cod_database_code               2000948
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-16
;
Structure of di(<i>n</i>-butyl)bis(<i>N</i>,<i>N</i>-diethyldithiocarbamato)tin(IV) at 153 K
Vrábel, V.; Lokaj, J.; Kellö, E.; Garaj, J.; Batsanov, A. C.; Struchkov, Yu. T.; Acta Crystallographica Section C 48 (1992) 633–635; doi:10.1107/S0108270191010454

data_2000949
_publ_section_title
;
 Structure of
 di(<i>n</i>-butyl)bis(<i>N</i>,<i>N</i>-diethyldithiocarbamato)tin(IV)
 at 153 K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              633
_journal_page_last               635
_journal_paper_doi               10.1107/S0108270191010454
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H38 N2 S4 Sn'
_chemical_formula_weight         529.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.434(2)
_cell_length_b                   11.913(3)
_cell_length_c                   18.822(4)
_cell_volume                     2520.4(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.34
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      1.39
_exptl_crystal_F_000             1096
_cod_data_source_file            mu0247.cif
_cod_data_source_block           mu0247a
_cod_original_formula_sum        'C18 H38 N2 S4 Sn1'
_cod_database_code               2000949
[8,8-(PPh~3~)~2~-9-(OEt)-8,7-RhSB~9~H~9~].0.95(CH~2~Cl~2~)
Murphy, M.; Spalding, T. R.; Ferguson, G.; Gallagher, J. F.; Acta Crystallographica Section C 48 (1992) 638–641; doi:10.1107/S0108270191011861

data_2000950
_publ_section_title
;
 [8,8-(PPh~3~)~2~-9-(OEt)-8,7-RhSB~9~H~9~].0.95(CH~2~Cl~2~)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              638
_journal_page_last               641
_journal_paper_doi               10.1107/S0108270191011861
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C38 H44 B9 O1 P2 Rh1 S1,0.95(C1 H2 Cl2)'
_chemical_formula_sum            'C38.95 H45.9 B9 Cl1.9 O P2 Rh S'
_chemical_formula_weight         891.7
_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                74.86(2)
_cell_angle_beta                 88.51(3)
_cell_angle_gamma                83.51(3)
_cell_formula_units_Z            2
_cell_length_a                   10.271(4)
_cell_length_b                   11.401(3)
_cell_length_c                   19.426(4)
_cell_volume                     2181.7(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.65
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             912
_cod_data_source_file            cd0064.cif
_cod_data_source_block           cd0064a
_cod_depositor_comments
;
 Changing the _geom_bond_atom_site_label_2 data item values to match
 the _atom_site_label data item values.

 Antanas Vaitkus,
 2017-01-16

 Marking atoms "C1S", "Cl1", "Cl2", "H1S", H2s" and "C1S'", "Cl1'", "Cl2'",
 "H1S'", H2S'" as belonging to two disorder groups '1' and '2' with the
 occupancies of '0.3' and '0.7' accordingly after consulting the
 original publication.

 Antanas Vaitkus,
 2017-01-16

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-16
;
_cod_original_cell_volume        2182(2)
_cod_original_formula_sum        'C38.95 H45.9 B9 Cl1.9 O1 P2 Rh1 S1'
_cod_database_code               2000950
Dimeric ethyl(2,6-di-<i>tert</i>-butylphenoxy)zinc
Parvez, M.; BergStresser, G. L.; Richey, Jnr, H. G.; Acta Crystallographica Section C 48 (1992) 641–644; doi:10.1107/S0108270191011381

data_2000951
_publ_section_title
;
 Dimeric ethyl(2,6-di-<i>tert</i>-butylphenoxy)zinc
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              641
_journal_page_last               644
_journal_paper_doi               10.1107/S0108270191011381
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C32 H52 O2 Zn2'
_chemical_formula_weight         599.51
_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                 92.100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.244(2)
_cell_length_b                   9.8440(10)
_cell_length_c                   15.532(3)
_cell_volume                     1565.2(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.594
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             640
_cod_data_source_file            cr0347.cif
_cod_data_source_block           cr0347a
_cod_original_cell_volume        1565.2(8)
_cod_database_code               2000951
Structure of a new polymorph of <i>cis</i>-[(μ-CH~2~)(μ-CO){Fe(η^5^-C~5~H~5~)CO}~2~]
Altbach, M. I.; Fronczek, F. R.; Butler, L. G.; Acta Crystallographica Section C 48 (1992) 644–650; doi:10.1107/S010827019101123X

data_2000952
_publ_section_title
;
 Structure of a new polymorph of
 <i>cis</i>-[(\m-CH~2~)(\m-CO){Fe(\h^5^-C~5~H~5~)CO}~2~]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              644
_journal_page_last               650
_journal_paper_doi               10.1107/S010827019101123X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C14 H12 Fe2 O3'
_chemical_formula_weight         339.9
_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                101.680(10)
_cell_angle_beta                 99.00(2)
_cell_angle_gamma                103.52(2)
_cell_formula_units_Z            2
_cell_length_a                   6.618(2)
_cell_length_b                   9.0321(10)
_cell_length_c                   11.750(2)
_cell_volume                     653.3(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.22
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             344
_cod_data_source_file            st0504.cif
_cod_data_source_block           st0504_structure_1_of_1
_cod_original_cell_volume        653.2(5)
_cod_database_code               2000952
Structure of 1,10-diaminodecane tetrachlorozincate
Guo, N.; Lin, Y.-H.; Zeng, G.-F.; Xi, S.-Q.; Acta Crystallographica Section C 48 (1992) 650–652; doi:10.1107/S0108270191008922

data_2000953
_publ_section_title
;
 Structure of 1,10-diaminodecane tetrachlorozincate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              650
_journal_page_last               652
_journal_paper_doi               10.1107/S0108270191008922
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C10 H26 N2,Zn Cl4'
_chemical_formula_sum            'C10 H26 Cl4 N2 Zn'
_chemical_formula_weight         381.51
_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                90.84(2)
_cell_angle_beta                 101.17(2)
_cell_angle_gamma                92.52(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2960(10)
_cell_length_b                   10.110(3)
_cell_length_c                   12.814(4)
_cell_volume                     926.1(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.925
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_F_000             396
_cod_data_source_file            mu0179.cif
_cod_data_source_block           mu0179a
_cod_original_cell_volume        926.13
_cod_database_code               2000953
Structure of a copper complex of an α-hydroxylated acid: [Cu(C~14~H~8~O~3~)(C~12~H~8~N~2~)]~2~.2H~2~O
Liu, S.-X.; Yu, Y.-P.; Acta Crystallographica Section C 48 (1992) 652–655; doi:10.1107/S0108270191007564

data_2000954
_publ_section_title
;
 Structure of a copper complex of an \a-hydroxylated acid:
 [Cu(C~14~H~8~O~3~)(C~12~H~8~N~2~)]~2~.2H~2~O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              652
_journal_page_last               655
_journal_paper_doi               10.1107/S0108270191007564
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '2(C14 H8 O3,C12 H8 N2,Cu1),H4 O2'
_chemical_formula_sum            'C52 H36 Cu2 N4 O8'
_chemical_formula_weight         971.97
_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                 93.55(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.101(2)
_cell_length_b                   20.681(3)
_cell_length_c                   11.1010(10)
_cell_volume                     2085.4(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.129
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_F_000             996
_cod_data_source_file            he0022.cif
_cod_data_source_block           he0022a
_cod_original_cell_volume        2085
_cod_database_code               2000954
<i>cis</i>-Dichloro[2-(4-ethoxyphenyltelluro)ethyl methyl sulfide-<i>S</i>,<i>Te</i>]platinum(II) <i>cis</i>-PtCl~2~[Te(C~6~H~4~OC~2~H~5~)CH~2~CH~2~(CH~3~)S]
Singh, A. K.; Srivastava, V.; Dhingra, S. K.; Drake, J. E.; Bailey, J. H. E.; Acta Crystallographica Section C 48 (1992) 655–657; doi:10.1107/S010827019101096X

data_2000955
_publ_section_title
;
 <i>cis</i>-Dichloro[2-(4-ethoxyphenyltelluro)ethyl methyl
 sulfide-<i>S</i>,<i>Te</i>]platinum(II)
 <i>cis</i>-PtCl~2~[Te(C~6~H~4~OC~2~H~5~)CH~2~CH~2~(CH~3~)S]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              655
_journal_page_last               657
_journal_paper_doi               10.1107/S010827019101096X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C11 H16 Cl2 O Pt S Te'
_chemical_formula_weight         589.9
_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                103.82(2)
_cell_angle_beta                 105.49(3)
_cell_angle_gamma                99.38(3)
_cell_formula_units_Z            2
_cell_length_a                   9.185(4)
_cell_length_b                   11.179(2)
_cell_length_c                   8.396(2)
_cell_volume                     782.7(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    11.346
_exptl_crystal_density_diffrn    2.50
_exptl_crystal_density_meas      2.48
_exptl_crystal_F_000             540
_cod_data_source_file            br0005.cif
_cod_data_source_block           br0005a
_cod_original_cell_volume        783.0(10)
_cod_original_formula_sum        'C11 H16 Cl2 O1 Pt1 S1 Te1'
_cod_database_code               2000955
Structure of a potential anticonvulsant: 5'-bromospiro[1,3-dioxolane-2,3'-indolin]-2'-one
De, A.; Acta Crystallographica Section C 48 (1992) 660–662; doi:10.1107/S0108270191010831

data_2000956
_publ_section_title
;
 Structure of a potential anticonvulsant:
 5'-bromospiro[1,3-dioxolane-2,3'-indolin]-2'-one
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              660
_journal_page_last               662
_journal_paper_doi               10.1107/S0108270191010831
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C10 H8 Br N O3'
_chemical_formula_weight         270.08
_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                 129.071(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.9240(10)
_cell_length_b                   7.5051(4)
_cell_length_c                   15.274(10)
_cell_volume                     2040.2(13)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    5.44
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      1.760
_exptl_crystal_F_000             1072
_cod_data_source_file            al0485.cif
_cod_data_source_block           al0485a
_cod_original_cell_volume        2040.2(2)
_cod_original_formula_sum        'C10 H8 Br1 N1 O3'
_cod_database_code               2000956
<i>rel</i>-(1<i>R</i>,4<i>S</i>,5<i>R</i>,8<i>S</i>)-1,4:5,8-Diepoxy-1,4,5,8-tetrahydro-9,10-dimethylphenanthrene
Kohnke, F. H.; Mathias, J. P.; Stoddart, J. F.; Slawin, A. M. Z.; Williams, D. J.; Acta Crystallographica Section C 48 (1992) 663–665; doi:10.1107/S010827019100940X

data_2000957
_publ_section_title
<i>rel</i>-(1<i>R</i>,4<i>S</i>,5<i>R</i>,8<i>S</i>)-1,4:5,8-Diepoxy-1,4,5,8-tetrahydro-9,10-dimethylphenanthrene
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              663
_journal_page_last               665
_journal_paper_doi               10.1107/S010827019100940X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C16 H14 O2'
_chemical_formula_weight         238.3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.134(2)
_cell_length_b                   8.877(3)
_cell_length_c                   16.681(4)
_cell_volume                     1204.4(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.65
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_F_000             504
_cod_data_source_file            ha0065.cif
_cod_data_source_block           ha0065a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-09
;
_cod_original_cell_volume        1204
_cod_database_code               2000957
Structure of RG-12561 dichloromethane solvate and a diastereomer
Ammon, H. L.; Prasad, S. M.; Kumar, N.; Acta Crystallographica Section C 48 (1992) 669–675; doi:10.1107/S0108270191010077

data_2000958
_publ_section_title
;
 Structure of RG-12561 dichloromethane solvate and a diastereomer
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              669
_journal_page_last               675
_journal_paper_doi               10.1107/S0108270191010077
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '2(C24 H31 F1 O3),C1 H2 Cl2'
_chemical_formula_sum            'C49 H64 Cl2 F2 O6'
_chemical_formula_weight         857.47
_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                99.456(4)
_cell_angle_beta                 94.217(4)
_cell_angle_gamma                101.893(4)
_cell_formula_units_Z            4
_cell_length_a                   11.7413(5)
_cell_length_b                   13.0279(5)
_cell_length_c                   16.2332(9)
_cell_volume                     2381.9(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.669
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             912
_cod_data_source_file            cr0324.cif
_cod_data_source_block           cr0324a
_cod_original_cell_volume        2381.9(4)
_cod_database_code               2000958
Structure of RG-12561 dichloromethane solvate and a diastereomer
Ammon, H. L.; Prasad, S. M.; Kumar, N.; Acta Crystallographica Section C 48 (1992) 669–675; doi:10.1107/S0108270191010077

data_2000959
_publ_section_title
;
 Structure of RG-12561 dichloromethane solvate and a diastereomer
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              669
_journal_page_last               675
_journal_paper_doi               10.1107/S0108270191010077
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C24 H31 F O3'
_chemical_formula_weight         386.27
_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                67.70(2)
_cell_angle_beta                 85.75(2)
_cell_angle_gamma                82.85(2)
_cell_formula_units_Z            2
_cell_length_a                   6.054(2)
_cell_length_b                   12.931(2)
_cell_length_c                   14.838(3)
_cell_volume                     1065.9(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.686
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             414
_cod_data_source_file            cr0324.cif
_cod_data_source_block           cr0324b
_cod_original_cell_volume        1066.0(8)
_cod_original_formula_sum        'C24 H31 F1 O3'
_cod_database_code               2000959
Structure and conformation of <i>N</i>-(morpholinomethyl)-<i>m</i>-bromophenylsuccinimide
Kwiatkowski, W.; Karolak-Wojciechowska, J.; Acta Crystallographica Section C 48 (1992) 678–680; doi:10.1107/S0108270191010569

data_2000960
_publ_section_title
;
 Structure and conformation of
 <i>N</i>-(morpholinomethyl)-<i>m</i>-bromophenylsuccinimide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              678
_journal_page_last               680
_journal_paper_doi               10.1107/S0108270191010569
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C15 H17 Br N2 O3'
_chemical_formula_weight         353.22
_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                 100.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.369(2)
_cell_length_b                   5.5640(10)
_cell_length_c                   23.044(4)
_cell_volume                     1559.4(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    3.71
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             720
_cod_data_source_file            al0472.cif
_cod_data_source_block           al0472a
_cod_original_formula_sum        'C15 H17 Br1 N2 O3'
_cod_database_code               2000960
Structure of 3-hydroxyphenalenone
Mochida, T.; Matsumiya, S.; Izuoka, A.; Sato, N.; Sugawara, T.; Sugawara, Y.; Acta Crystallographica Section C 48 (1992) 680–683; doi:10.1107/S010827019101048X

data_2000961
_publ_section_title
;
 Structure of 3-hydroxyphenalenone
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              680
_journal_page_last               683
_journal_paper_doi               10.1107/S010827019101048X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C13 H8 O2'
_chemical_formula_weight         196.21
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.65(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.089(2)
_cell_length_b                   17.737(2)
_cell_length_c                   14.265(2)
_cell_volume                     1868.7(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.0876
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_F_000             816
_cod_data_source_file            as0524.cif
_cod_data_source_block           as0524a
_cod_original_cell_volume        1868.5(5)
_cod_database_code               2000961