LMucko/crystallography-open-database huggingface dataset:
Structure of the (1:1:1) complex 2<i>a</i>,2<i>b</i>,2<i>c</i>,2<i>d</i>,2<i>e</i>,2<i>f</i>,3<i>a</i>,3<i>g</i>,6<i>a</i>,6<i>b</i>,6<i>c</i>,6<i>d</i>,6<i>e</i>,6<i>f</i>,6<i>g</i>-pentadeca-<i>O</i>-methyl-β-cyclodextrin-1,7-dioxaspiro[5.5]undecane-methanol
Rysanek, N.; Le Bas, G.; Villain, F.; Tsoucaris, G.; Acta Crystallographica Section C 48 (1992) 1466–1471; doi:10.1107/S0108270192000520

data_2000686
_publ_section_title
;Structure of the (1:1:1) complex
 2<i>a</i>,2<i>b</i>,2<i>c</i>,2<i>d</i>,2<i>e</i>,2<i>f</i>,3<i>a</i>,3<i>g</i>,6<i>a</i>,6<i>b</i>,6<i>c</i>,6<i>d</i>,6<i>e</i>,6<i>f</i>,6<i>g</i>-pentadeca-<i>O</i>-methyl-\b-cyclodextrin-1,7-dioxaspiro[5.5]undecane-methanol
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1466
_journal_page_last               1471
_journal_paper_doi               10.1107/S0108270192000520
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C67 H120 O38'
_chemical_formula_weight         1505.62
_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                122.77(2)
_cell_angle_beta                 110.09(2)
_cell_angle_gamma                68.13(2)
_cell_formula_units_Z            1
_cell_length_a                   10.673(3)
_cell_length_b                   15.776(3)
_cell_length_c                   16.103(4)
_cell_volume                     2080.5(10)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    0.761
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_F_000             826
_cod_data_source_file            pa0255.cif
_cod_data_source_block           pa0255a
_cod_original_cell_volume        2080
_cod_database_code               2000686
Mesoionic compounds. 3. Structure of the hydrochloride of 5(4-methoxyphenyl)-4-phenyl-1,3,4-thiadiazolium-2-phenylaminide
Cheung, K.-K.; Echevarria, A.; Galembeck, S.; Maciel, M. A. M.; Miller, J.; Rumjanek, V. M.; Simas, A. M.; Acta Crystallographica Section C 48 (1992) 1471–1474; doi:10.1107/S0108270192000283

data_2000687
_publ_section_title
;
 Mesoionic compounds. 3. Structure of the hydrochloride of
 5(4-methoxyphenyl)-4-phenyl-1,3,4-thiadiazolium-2-phenylaminide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1471
_journal_page_last               1474
_journal_paper_doi               10.1107/S0108270192000283
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C21 H18 Cl N3 O S'
_chemical_formula_weight         395.91
_symmetry_cell_setting           orthorhombic
_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                   15.809(4)
_cell_length_b                   12.207(2)
_cell_length_c                   19.772(5)
_cell_volume                     3815.6(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.32
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1648
_cod_data_source_file            hu0407.cif
_cod_data_source_block           hu0407a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        3815.5(14)
_cod_original_formula_sum        'C21 H18 Cl1 N3 O1 S1'
_cod_database_code               2000687
Structure of <i>p</i>-<i>tert</i>-butylbishomooxacalix[4]arene-<i>m</i>-xylene (1:1) complex
Armah, A. E.; Suzuki, K.; Fujii, S.; Tomita, K.; Asfari, Z.; Vicens, J.; Acta Crystallographica Section C 48 (1992) 1474–1476; doi:10.1107/S0108270192000179

data_2000688
_publ_section_title
;
 Structure of
 <i>p</i>-<i>tert</i>-butylbishomooxacalix[4]arene-<i>m</i>-xylene
 (1:1) complex
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1474
_journal_page_last               1476
_journal_paper_doi               10.1107/S0108270192000179
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C45 H58 O5,C8 H10'
_chemical_formula_sum            'C53 H68 O5'
_chemical_formula_weight         787.03
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3280(10)
_cell_length_b                   19.348(3)
_cell_length_c                   25.939(5)
_cell_volume                     4681.4(13)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.510
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             1704
_cod_data_source_file            as0555.cif
_cod_data_source_block           as0555a
_cod_original_cell_volume        4681.4(3)
_cod_database_code               2000688
Structure of a highly substituted pyrazolidin-3-one
Johnson, A. T.; Keszler, D. A.; Perri, S. T.; White, J. D.; Acta Crystallographica Section C 48 (1992) 1476–1479; doi:10.1107/S0108270192000519

data_2000689
_publ_section_title
;
 Structure of a highly substituted pyrazolidin-3-one
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1476
_journal_page_last               1479
_journal_paper_doi               10.1107/S0108270192000519
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C18 H27 N3 O5 Si1'
_chemical_formula_sum            'C18 H27 N3 O5 Si'
_chemical_formula_weight         393.51
_chemical_name_systematic
;
 trimethylsilylethyl
 cis-4,5-dimethyl-1-(o-nitrobenzyl)-3-oxopyrazolidine-2-carboxylate
;
_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                106.40(2)
_cell_angle_beta                 105.48(2)
_cell_angle_gamma                85.70(2)
_cell_formula_units_Z            2
_cell_length_a                   11.237(3)
_cell_length_b                   13.073(2)
_cell_length_c                   8.040(3)
_cell_volume                     1091.9(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.32
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_F_000             420
_cod_data_source_file            hh0564.cif
_cod_data_source_block           hh0564a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-09
;
_cod_original_cell_volume        1092.0(5)
_cod_original_formula_sum        'C18 H27 N3 O5 Si1'
_cod_database_code               2000689
Structure of Diels-Alder reaction adducts of certain propellanes with 4-phenyl-1,2,4-triazoline-3,5-dione
Agmon, I.; Ashkenazi, P.; Kaftory, M.; Acta Crystallographica Section C 48 (1992) 1479–1484; doi:10.1107/S0108270192001069

data_2000690
_publ_section_title
;
 Structure of Diels-Alder reaction adducts of certain propellanes with
 4-phenyl-1,2,4-triazoline-3,5-dione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1479
_journal_page_last               1484
_journal_paper_doi               10.1107/S0108270192001069
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H15 N3 O4'
_chemical_formula_weight         337.33
_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                   23.866(11)
_cell_length_b                   9.571(5)
_cell_length_c                   6.686(3)
_cell_volume                     1527.2(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.065
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             704
_cod_data_source_file            ge0276.cif
_cod_data_source_block           ge0276a
_cod_original_cell_volume        1527.22
_cod_database_code               2000690
Structure of Diels-Alder reaction adducts of certain propellanes with 4-phenyl-1,2,4-triazoline-3,5-dione
Agmon, I.; Ashkenazi, P.; Kaftory, M.; Acta Crystallographica Section C 48 (1992) 1479–1484; doi:10.1107/S0108270192001069

data_2000691
_publ_section_title
;
 Structure of Diels-Alder reaction adducts of certain propellanes with
 4-phenyl-1,2,4-triazoline-3,5-dione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1479
_journal_page_last               1484
_journal_paper_doi               10.1107/S0108270192001069
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H15 N3 O4'
_chemical_formula_weight         373.33
_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                   24.104(12)
_cell_length_b                   9.774(5)
_cell_length_c                   6.463(3)
_cell_volume                     1522.6(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.065
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             704
_cod_data_source_file            ge0276.cif
_cod_data_source_block           ge0276b
_cod_original_cell_volume        1522.63
_cod_database_code               2000691
Structure of Diels-Alder reaction adducts of certain propellanes with 4-phenyl-1,2,4-triazoline-3,5-dione
Agmon, I.; Ashkenazi, P.; Kaftory, M.; Acta Crystallographica Section C 48 (1992) 1479–1484; doi:10.1107/S0108270192001069

data_2000692
_publ_section_title
;
 Structure of Diels-Alder reaction adducts of certain propellanes with
 4-phenyl-1,2,4-triazoline-3,5-dione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1479
_journal_page_last               1484
_journal_paper_doi               10.1107/S0108270192001069
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H19 N3 O4'
_chemical_formula_weight         365.39
_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                   13.096(6)
_cell_length_b                   12.653(6)
_cell_length_c                   10.696(5)
_cell_volume                     1772.4(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.058
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             768
_cod_data_source_file            ge0276.cif
_cod_data_source_block           ge0276c
_cod_original_cell_volume        1772.36
_cod_database_code               2000692
Structure of Diels-Alder reaction adducts of certain propellanes with 4-phenyl-1,2,4-triazoline-3,5-dione
Agmon, I.; Ashkenazi, P.; Kaftory, M.; Acta Crystallographica Section C 48 (1992) 1479–1484; doi:10.1107/S0108270192001069

data_2000693
_publ_section_title
;
 Structure of Diels-Alder reaction adducts of certain propellanes with
 4-phenyl-1,2,4-triazoline-3,5-dione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1479
_journal_page_last               1484
_journal_paper_doi               10.1107/S0108270192001069
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H19 N3 O4'
_chemical_formula_weight         365.38
_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                 99.96(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.724(13)
_cell_length_b                   11.985(6)
_cell_length_c                   11.453(6)
_cell_volume                     3613(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.057
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1536
_cod_data_source_file            ge0276.cif
_cod_data_source_block           ge0276d
_cod_original_cell_volume        3612.96
_cod_database_code               2000693
Structure of Diels-Alder reaction adducts of certain propellanes with 4-phenyl-1,2,4-triazoline-3,5-dione
Agmon, I.; Ashkenazi, P.; Kaftory, M.; Acta Crystallographica Section C 48 (1992) 1479–1484; doi:10.1107/S0108270192001069

data_2000694
_publ_section_title
;
 Structure of Diels-Alder reaction adducts of certain propellanes with
 4-phenyl-1,2,4-triazoline-3,5-dione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1479
_journal_page_last               1484
_journal_paper_doi               10.1107/S0108270192001069
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H19 N3 O4'
_chemical_formula_weight         365.39
_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                 97.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.474(7)
_cell_length_b                   11.422(6)
_cell_length_c                   11.534(6)
_cell_volume                     1759.0(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.059
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             768
_cod_data_source_file            ge0276.cif
_cod_data_source_block           ge0276e
_cod_original_cell_volume        1758.95
_cod_database_code               2000694
Tetrakis(triphenylstibine)gold(I) perchlorate
Jones, P. G.; Acta Crystallographica Section C 48 (1992) 1487–1488; doi:10.1107/S0108270192000246

data_2000695
_publ_section_title
;
 Tetrakis(triphenylstibine)gold(I) perchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1487
_journal_page_last               1488
_journal_paper_doi               10.1107/S0108270192000246
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C72 H60 Au1 Sb4,Cl1 O4'
_chemical_formula_sum            'C72 H60 Au Cl O4 Sb4'
_chemical_formula_weight         1708.6
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.5860(8)
_cell_length_b                   14.5860(8)
_cell_length_c                   52.351(4)
_cell_volume                     9645.6(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.8
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             4944
_cod_data_source_file            ha0090.cif
_cod_data_source_block           ha0090a
_cod_depositor_comments
;
 Updating space group information and adding symmetry operation loop.

 Antanas Vaitkus,
 2017-08-14
;
_cod_original_cell_volume        9646
_cod_original_sg_symbol_H-M      'R -3 {hexagonal axes}'
_cod_original_formula_sum        'C72 H60 Au1 Cl1 O4 Sb4'
_cod_database_code               2000695
Structure of chloro[<i>N</i>-(3-dimethylamino-1-propyl)salicylideneaminato]palladium(II)
Cho, I.; Yeo, H.; Whang, D.; Kim, K.; Acta Crystallographica Section C 48 (1992) 1488–1489; doi:10.1107/S0108270192002543

data_2000696
_publ_section_title
;
 Structure of
 chloro[<i>N</i>-(3-dimethylamino-1-propyl)salicylideneaminato]palladium(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1488
_journal_page_last               1489
_journal_paper_doi               10.1107/S0108270192002543
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C12 H17 Cl N2 O Pd'
_chemical_formula_weight         347.135
_symmetry_cell_setting           orthorhombic
_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                   10.7640(10)
_cell_length_b                   12.557(4)
_cell_length_c                   19.626(2)
_cell_volume                     2652.7(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7093
_exptl_absorpt_coefficient_mu    1.569
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             1392
_cod_data_source_file            as0592.cif
_cod_data_source_block           as0592a
_cod_original_cell_volume        2652.8(9)
_cod_original_sg_symbol_H-M      'P bca'
_cod_original_formula_sum        'C12 H17 Cl1 N2 O1 Pd1'
_cod_database_code               2000696
Structure of bis(2-chloroethyl)ammonium hexachlorostannate
Kane, C. J.; Long, R.; Pettit, W. E.; Breneman, G. L.; Pettit, G. R.; Acta Crystallographica Section C 48 (1992) 1490–1491; doi:10.1107/S0108270191015135

data_2000697
_publ_section_title
;
 Structure of bis(2-chloroethyl)ammonium hexachlorostannate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1490
_journal_page_last               1491
_journal_paper_doi               10.1107/S0108270191015135
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C8 H20 Cl10 N2 Sn1'
_chemical_formula_sum            'C8 H20 Cl10 N2 Sn'
_chemical_formula_weight         617.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 127.9(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.67(2)
_cell_length_b                   13.54(2)
_cell_length_c                   13.24(2)
_cell_volume                     2217(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.370
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_F_000             1208
_cod_data_source_file            hh0578.cif
_cod_data_source_block           hh0578a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        2217
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C8 H20 Cl10 N2 Sn1'
_cod_database_code               2000697
[2-(Bromodimethylstaannyl)ethyl]diphenylphosphine sulfide
Preut, H.; Godry, B.; Mitchell, T. N.; Acta Crystallographica Section C 48 (1992) 1491–1493; doi:10.1107/S0108270191014750

data_2000698
_publ_section_title
;
 [2-(Bromodimethylstaannyl)ethyl]diphenylphosphine sulfide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1491
_journal_page_last               1493
_journal_paper_doi               10.1107/S0108270191014750
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C16 H20 Br P S Sn'
_chemical_formula_weight         473.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.535(2)
_cell_length_b                   10.936(2)
_cell_length_c                   16.500(3)
_cell_volume                     1901.0(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.61
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             928
_cod_data_source_file            al0519.cif
_cod_data_source_block           al0519a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_formula_sum        'C16 H20 Br1 P1 S1 Sn1'
_cod_database_code               2000698
Structure of <i>trans</i>-carbonylmethylbis(tri-<i>p</i>-tolylphosphine)iridium(I), <i>trans</i>-[Ir(CO)(CH~3~){P(<i>p</i>-C~6~H~4~CH~3~)~3~}~2~]
Janik, T. S.; Churchill, M. R.; See, R. F.; Randall, S. L.; McFarland, J. M.; Atwood, J. D.; Acta Crystallographica Section C 48 (1992) 1493–1495; doi:10.1107/S0108270191014890

data_2000699
_publ_section_title
;
 Structure of
 <i>trans</i>-carbonylmethylbis(tri-<i>p</i>-tolylphosphine)iridium(I),
 <i>trans</i>-[Ir(CO)(CH~3~){P(<i>p</i>-C~6~H~4~CH~3~)~3~}~2~]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1493
_journal_page_last               1495
_journal_paper_doi               10.1107/S0108270191014890
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C44 H45 Ir O P2'
_chemical_formula_weight         843.9
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.654(3)
_cell_length_b                   10.5810(10)
_cell_length_c                   16.8200(10)
_cell_volume                     3853.8(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.562
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             1696
_cod_data_source_file            br0014.cif
_cod_data_source_block           br0014a
_cod_original_cell_volume        3853.8(6)
_cod_original_formula_sum        'C44 H45 Ir1 O1 P2'
_cod_database_code               2000699