LMucko/crystallography-open-database huggingface dataset:
Crystal Structure of Diphenylbis(diphenyldithiophosphinato)lead(IV), PbPh2(S2PPh2)2
Olafsson, Sigurjon Norberg; Petersen, Thomas Nordahl; Andersen, Peter; Acta Chemica Scandinavica 50 (1996) 745–748; doi:10.3891/acta.chem.scand.50-0745

data_1557575
_publ_section_title
;
 Crystal Structure of Diphenylbis(diphenyldithiophosphinato)lead(IV),
 PbPh2(S2PPh2)2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              745
_journal_page_last               748
_journal_paper_doi               10.3891/acta.chem.scand.50-0745
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C36 H30 P2 Pb S4'
_chemical_formula_weight         859.97
_chemical_name_common
;
Diphenylbis(diphenyldithiophosphinato)lead(IV), PbPh2(S2PPh2)2
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 122.27(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   26.899(18)
_cell_length_b                   6.559(4)
_cell_length_c                   23.181(10)
_cell_volume                     3458(4)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4618
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_ref         0.078
_cod_data_source_file            Acta-Chem-Scand-1996-50-745-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The atomic coordinates are from data at 122K...
Cell parameters at 295K are from powder diffraction data
;
_cod_original_cell_volume        3458(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557575
Group 4 Metal Alkoxo Complexes as Catalysts for Olefin Polymerization: Synthesis and Crystal Structure of Bis(dibenzoylmethanate)dichlorotitanium(IV)
Matilainen, Leena; Mutikainen, Ilpo; Leskela, Markku; Acta Chemica Scandinavica 50 (1996) 755–758; doi:10.3891/acta.chem.scand.50-0755

data_1557576
_publ_section_title
;
 Group 4 Metal Alkoxo Complexes as Catalysts for Olefin Polymerization:
 Synthesis and Crystal Structure of
 Bis(dibenzoylmethanate)dichlorotitanium(IV)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              755
_journal_page_last               758
_journal_paper_doi               10.3891/acta.chem.scand.50-0755
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C30 H22 Cl2 O4 Ti'
_chemical_formula_weight         565.29
_chemical_name_common
;
Bis(dibenzoylmethanate)dichlorotitanium(IV)
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_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                   16.214(3)
_cell_length_b                   17.300(3)
_cell_length_c                   18.967(4)
_cell_volume                     5320.3(18)
_diffrn_ambient_temperature      193
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.557
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             2320
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2554
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2394
_cod_data_source_file            Acta-Chem-Scand-1996-50-755.cif
_cod_data_source_block           1
_cod_original_cell_volume        5320(2)
_cod_database_code               1557576
Structural Characteristics of Three-Coordinate Arylhalide Tellurium(II) Complexes with Chalcogen Ligands. Synthesis, Spectroscopic Characterization and X-Ray Structural Studies of Bromo[N-methylbenzothiazole-2(3H)-selone]phenyltellurium(II), Bromophenyl[tris(dimethylamino)phosphaneselenide]tellurium(II) and Tris(dimethylamino)Phosphanesulfide
Rudd, Martin D.; Lindeman, Sergey V.; Husebye, Steinar; Acta Chemica Scandinavica 50 (1996) 759–774; doi:10.3891/acta.chem.scand.50-0759

data_1557577
_publ_section_title
;
 Structural Characteristics of Three-Coordinate Arylhalide Tellurium(II)
 Complexes with Chalcogen Ligands. Synthesis, Spectroscopic
 Characterization and X-Ray Structural Studies of
 Bromo[N-methylbenzothiazole-2(3H)-selone]phenyltellurium(II),
 Bromophenyl[tris(dimethylamino)phosphaneselenide]tellurium(II) and
 Tris(dimethylamino)Phosphanesulfide
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              759
_journal_page_last               774
_journal_paper_doi               10.3891/acta.chem.scand.50-0759
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C14 H12 Br N S Se Te'
_chemical_formula_weight         512.78
_chemical_name_common
;
Bromo[N-methylbenzothiazole-2(3H)-selone]phenyltellurium(II)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 105.12(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   9.728(1)
_cell_length_b                   19.192(4)
_cell_length_c                   17.099(3)
_cell_volume                     3081.9(9)
_diffrn_ambient_temperature      143
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    7.006
_exptl_crystal_density_diffrn    2.210
_exptl_crystal_F_000             1920
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5817
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.1240
_cod_data_source_file            Acta-Chem-Scand-1996-50-759-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
z coordinate of C10B changed from 0.0522 to -.0522
(guessed)
;
_cod_original_cell_volume        3081.7(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557577
Structural Characteristics of Three-Coordinate Arylhalide Tellurium(II) Complexes with Chalcogen Ligands. Synthesis, Spectroscopic Characterization and X-Ray Structural Studies of Bromo[N-methylbenzothiazole-2(3H)-selone]phenyltellurium(II), Bromophenyl[tris(dimethylamino)phosphaneselenide]tellurium(II) and Tris(dimethylamino)Phosphanesulfide
Rudd, Martin D.; Lindeman, Sergey V.; Husebye, Steinar; Acta Chemica Scandinavica 50 (1996) 759–774; doi:10.3891/acta.chem.scand.50-0759

data_1557578
_publ_section_title
;
 Structural Characteristics of Three-Coordinate Arylhalide Tellurium(II)
 Complexes with Chalcogen Ligands. Synthesis, Spectroscopic
 Characterization and X-Ray Structural Studies of
 Bromo[N-methylbenzothiazole-2(3H)-selone]phenyltellurium(II),
 Bromophenyl[tris(dimethylamino)phosphaneselenide]tellurium(II) and
 Tris(dimethylamino)Phosphanesulfide
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              759
_journal_page_last               774
_journal_paper_doi               10.3891/acta.chem.scand.50-0759
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C12 H23 Br N3 P Se Te'
_chemical_formula_weight         526.77
_chemical_name_common
;
Bromophenyl[tris(dimethylamino)phosphaneselenide]tellurium(II)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 105.83(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.718(2)
_cell_length_b                   17.043(3)
_cell_length_c                   11.983(2)
_cell_volume                     1909.4(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.633
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             1008
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1960
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0993
_cod_data_source_file            Acta-Chem-Scand-1996-50-759-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1909.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557578
Structural Characteristics of Three-Coordinate Arylhalide Tellurium(II) Complexes with Chalcogen Ligands. Synthesis, Spectroscopic Characterization and X-Ray Structural Studies of Bromo[N-methylbenzothiazole-2(3H)-selone]phenyltellurium(II), Bromophenyl[tris(dimethylamino)phosphaneselenide]tellurium(II) and Tris(dimethylamino)Phosphanesulfide
Rudd, Martin D.; Lindeman, Sergey V.; Husebye, Steinar; Acta Chemica Scandinavica 50 (1996) 759–774; doi:10.3891/acta.chem.scand.50-0759

data_1557579
_publ_section_title
;
 Structural Characteristics of Three-Coordinate Arylhalide Tellurium(II)
 Complexes with Chalcogen Ligands. Synthesis, Spectroscopic
 Characterization and X-Ray Structural Studies of
 Bromo[N-methylbenzothiazole-2(3H)-selone]phenyltellurium(II),
 Bromophenyl[tris(dimethylamino)phosphaneselenide]tellurium(II) and
 Tris(dimethylamino)Phosphanesulfide
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              759
_journal_page_last               774
_journal_paper_doi               10.3891/acta.chem.scand.50-0759
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C6 H18 N3 P S'
_chemical_formula_weight         195.26
_chemical_name_common
;
Tris(dimethylamino)Phosphanesulfide
;
_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_Int_Tables_number      14
_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                 92.94(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.347(2)
_cell_length_b                   11.369(2)
_cell_length_c                   11.260(2)
_cell_volume                     1067.1(4)
_diffrn_ambient_temperature      143
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.405
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             424
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2317
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1493
_cod_data_source_file            Acta-Chem-Scand-1996-50-759-3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557579
Sulfur(II)–Oxygen 1,5-Interactions of 2-Thiocyanatomethylenecycloalkanones as Studied by 1H, 13C NMR and X-Ray Crystallographic Methods
Schulze, Barbel; Kretschmer, Matthias; Muhlstadt, Manfred; Rissanen, Kari; Laihia, Katri; Kleinpeter, Erich; Acta Chemica Scandinavica 45 (1991) 302–307; doi:10.3891/acta.chem.scand.45-0302

data_1559459
_publ_section_title
;
 Sulfur(II)--Oxygen 1,5-Interactions of
 2-Thiocyanatomethylenecycloalkanones as Studied by 1H, 13C NMR and X-Ray
 Crystallographic Methods
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              302
_journal_page_last               307
_journal_paper_doi               10.3891/acta.chem.scand.45-0302
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum            'C9 H11 N O S'
_chemical_formula_weight         181.26
_chemical_name_common
;
2-Thiocyanatomethylene-cycloheptanone
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.06(1)
_cell_angle_beta                 91.58(1)
_cell_angle_gamma                104.74(1)
_cell_formula_units_Z            2
_cell_length_a                   6.152(1)
_cell_length_b                   7.855(1)
_cell_length_c                   10.302(2)
_cell_volume                     467.08(14)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.28
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             192
_refine_ls_goodness_of_fit_ref   0.66
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1162
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_gt          0.040
_cod_data_source_file            Acta-Chem-Scand-1991-45-302.cif
_cod_data_source_block           1
_cod_database_code               1559459
Crystal Structure of Ammonium Diaquadioxalatooxoniobate(V) Dihydrate, NH4[NbO(C2O4)2(H2O)2].(H2O)2
Eriksson, Lars; Svensson, Gunnar; Tabachenko, Valeri; Acta Chemica Scandinavica 47 (1993) 1038–1040; doi:10.3891/acta.chem.scand.47-1038

data_1559027
_publ_section_title
;
 Crystal Structure of Ammonium Diaquadioxalatooxoniobate(V) Dihydrate,
 NH4[NbO(C2O4)2(H2O)2].(H2O)2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1038
_journal_page_last               1040
_journal_paper_doi               10.3891/acta.chem.scand.47-1038
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C4 H12 N Nb O13'
_chemical_formula_weight         375.03
_chemical_name_common
;
Ammonium Diaquadioxalatooxoniobate(V) Dihydrate, 
NH4[NbO(C2O4)2(H2O)2].(H2O)2
;
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 99.26(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.331(3)
_cell_length_b                   11.754(6)
_cell_length_c                   7.900(4)
_cell_volume                     580.2(5)
_diffrn_ambient_temperature      153
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.98
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_F_000             376
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2280
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_gt          0.044
_cod_data_source_file            Acta-Chem-Scand-1993-47-1038.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Cell parameters at room temperature :
a = 6.3804(9); b = 11.7582(12); c = 7.9296(8); beta = 98.233(13)
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1559027
The Absolute Configuration of Ketamine ‒ a General Anaesthetic. The Crystal Structure of the (R,R)-Tartrate Salt of (‒)-(S)-Ketamine
Ratti-Moberg, Enrica; Groth, Per; Aasen, Arne Jorgen; Acta Chemica Scandinavica 45 (1991) 108–110; doi:10.3891/acta.chem.scand.45-0108

data_1559444
_publ_section_title
;
 The Absolute Configuration of Ketamine -- a General Anaesthetic. The
 Crystal Structure of the (R,R)-Tartrate Salt of (--)-(S)-Ketamine
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              108
_journal_page_last               110
_journal_paper_doi               10.3891/acta.chem.scand.45-0108
_journal_volume                  45
_journal_year                    1991
_chemical_formula_moiety         'C13 H17 Cl N O, C4 H5 O6, 2(H2 O)'
_chemical_formula_sum            'C17 H26 Cl N O9'
_chemical_formula_weight         423.842
_chemical_name_common
;
(R,R)-Tartrate Salt of (--)-(S)-Ketamine
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   7.245(4)
_cell_length_b                   11.637(5)
_cell_length_c                   22.993(8)
_cell_volume                     1938.5(15)
_diffrn_ambient_temperature      143
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.245
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_F_000             818
_refine_ls_number_reflns         1715
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_gt          0.0424
_cod_data_source_file            Acta-Chem-Scand-1991-45-108.cif
_cod_data_source_block           1
_cod_database_code               1559444
Synthesis and Characterization of Polybrominated Diphenyl Ethers ‒ Unlabelled and Radiolabelled Tetra-, Penta- and Hexabromodiphenyl Ethers
Orn, Ulrika; Eriksson, Lars; Jakobsson, Eva; Bergman, Ake; Acta Chemica Scandinavica 50 (1996) 802–807; doi:10.3891/acta.chem.scand.50-0802

data_1557589
_publ_section_title
;
 Synthesis and Characterization of Polybrominated Diphenyl Ethers --
 Unlabelled and Radiolabelled Tetra-, Penta- and Hexabromodiphenyl Ethers
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              802
_journal_page_last               807
_journal_paper_doi               10.3891/acta.chem.scand.50-0802
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C12 H4 Br6 O'
_chemical_formula_weight         643.61
_chemical_name_common
;
2,2',3,4,4',5'-hexabromo-diphenyl ether
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 139.61(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   26.07(4)
_cell_length_b                   8.848(18)
_cell_length_c                   20.62(3)
_cell_volume                     3082(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    15.617
_exptl_crystal_density_diffrn    2.774
_exptl_crystal_F_000             2352
_refine_ls_goodness_of_fit_ref   1.0
_refine_ls_number_parameters     107
_refine_ls_number_reflns         843
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.1058
_cod_data_source_file            Acta-Chem-Scand-1996-50-802.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557589
Synthesis and Crystal Structure of (E)-[7-(Ferrocenylmethylene)-4,5,6,7-tetrahydro-1-methyl- 1H-indazol-3-yl]ferrocene, C29H28Fe2N2
Bozak, Richard E.; Coleman, Thomas; Husebye, Steinar; Lindeman, Sergey V.; Acta Chemica Scandinavica 50 (1996) 842–844; doi:10.3891/acta.chem.scand.50-0842

data_1557590
_publ_section_title
;
 Synthesis and Crystal Structure of
 (E)-[7-(Ferrocenylmethylene)-4,5,6,7-tetrahydro-1-methyl-
 1H-indazol-3-yl]ferrocene, C29H28Fe2N2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              842
_journal_page_last               844
_journal_paper_doi               10.3891/acta.chem.scand.50-0842
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C29 H28 Fe2 N2'
_chemical_formula_weight         516.23
_chemical_name_common
;
(E)-[7-(Ferrocenylmethylene)-4,5,6,7-tetrahydro-1-methyl-
1H-indazol-3-yl]ferrocene
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.82(4)
_cell_angle_beta                 81.25(2)
_cell_angle_gamma                85.72(4)
_cell_formula_units_Z            2
_cell_length_a                   9.788(3)
_cell_length_b                   10.185(6)
_cell_length_c                   11.213(3)
_cell_volume                     1096.5(8)
_diffrn_ambient_temperature      103
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.344
_exptl_crystal_density_diffrn    1.564
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2872
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1826
_cod_data_source_file            Acta-Chem-Scand-1996-50-842.cif
_cod_data_source_block           1
_cod_database_code               1557590