LMucko/crystallography-open-database huggingface dataset:
Crystal chemistry of Mg~2~P~2~O~7~.<i>n</i>H~2~O, <i>n</i> = 0, 2 and 6: magnesium-oxygen coordination and pyrophosphate ligation and conformation
Souhassou, M.; Lecomte, C.; Blessing, R. H.; Acta Crystallographica Section B 48 (1992) 370–376; doi:10.1107/S0108768191014313

data_2100792
_publ_section_title
;
 Crystal chemistry of Mg~2~P~2~O~7~.<i>n</i>H~2~O, <i>n</i> = 0, 2 and
 6: magnesium-oxygen coordination and pyrophosphate ligation and
 conformation
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              370
_journal_page_last               376
_journal_paper_doi               10.1107/S0108768191014313
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'Mg2 P2 O7,6(H2 O1)'
_chemical_formula_sum            'H12 Mg2 O13 P2'
_chemical_formula_weight         330.66
_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                 92.360(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.189(2)
_cell_length_b                   18.309(8)
_cell_length_c                   7.665(5)
_cell_volume                     1008.0(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.609
_exptl_crystal_density_diffrn    2.18
_exptl_crystal_F_000             680
_cod_data_source_file            cr0338.cif
_cod_data_source_block           cr0338a
_cod_original_cell_volume        1008.1
_cod_database_code               2100792
LaNi~2~Al~3~, a ternary substitution variant of the orthorhombic BaZn~5~ type
Gladyshevskii, R. E.; Cenzual, K.; Parthé, E.; Acta Crystallographica Section B 48 (1992) 389–392; doi:10.1107/S0108768192001502

data_2100793
_publ_section_title
;
 LaNi~2~Al~3~, a ternary substitution variant of the orthorhombic
 BaZn~5~ type
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              389
_journal_page_last               392
_journal_paper_doi               10.1107/S0108768192001502
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Al3 La Ni2'
_chemical_formula_weight         337.28
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1730(10)
_cell_length_b                   7.8340(10)
_cell_length_c                   5.1374(7)
_cell_volume                     409.43(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    19.249
_exptl_crystal_density_diffrn    5.471
_exptl_crystal_F_000             608
_cod_data_source_file            du0308.cif
_cod_data_source_block           du0308a
_cod_original_formula_sum        'Al3 La1 Ni2'
_cod_database_code               2100793
X-ray investigation of the incommensurate modulated structure of Bi~2.08~Sr~1.84~CuO~6{-~δ}
Leligny, H.; Durcok, S.; Labbe, P.; Ledesert, M.; Raveau, B.; Acta Crystallographica Section B 48 (1992) 407–418; doi:10.1107/S0108768192002143

data_2100794
_publ_section_title
;
 X-ray investigation of the incommensurate modulated structure of
 Bi~2.08~Sr~1.84~CuO~6{-~\d}
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              407
_journal_page_last               418
_journal_paper_doi               10.1107/S0108768192002143
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Bi2.08 Cu O6 Sr1.84'
_chemical_formula_weight         755.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-A 2ya'
_space_group_name_H-M_alt        'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3791(6)
_cell_length_b                   5.3811(9)
_cell_length_c                   24.589(3)
_cell_volume                     711.74(17)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.541838
_exptl_absorpt_coefficient_mu    120.331
_exptl_crystal_density_diffrn    7.05
_exptl_crystal_F_000             639
_cod_data_source_file            du0333.cif
_cod_data_source_block           du0333a
_cod_depositor_comments
;
 Correcting the space group by changing it from 'A 1 1 2/a' to 'A 1 2/a 1'
 after consulting the original publication.

 Antanas Vaitkus,
 2018-01-28
;
_cod_original_cell_volume        711.7
_cod_original_formula_sum        'Bi2.08 Cu1 O6 Sr1.84'
_cod_database_code               2100794
Structure of (η^6^-C~6~H~6~)Mo(CO)~3~ at room temperature and 120 K: motion about equilibrium and far from equilibrium
Bürgi, H.-B.; Raselli, A.; Braga, D.; Grepioni, F.; Acta Crystallographica Section B 48 (1992) 428–437; doi:10.1107/S0108768191014404

data_2100795
_publ_section_title
;
 Structure of (\h^6^-C~6~H~6~)Mo(CO)~3~ at room temperature and 120 K:
 motion about equilibrium and far from equilibrium
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              428
_journal_page_last               437
_journal_paper_doi               10.1107/S0108768191014404
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C9 H6 Mo O3'
_chemical_formula_weight         217.94
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.64(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.162(3)
_cell_length_b                   11.096(2)
_cell_length_c                   6.826(2)
_cell_volume                     457.1(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.261
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_F_000             252
_cod_data_source_file            ge0298.cif
_cod_data_source_block           ge0298a
_cod_original_cell_volume        457.12
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C9 H6 Mo1 O3'
_cod_database_code               2100795
Structure of (η^6^-C~6~H~6~)Mo(CO)~3~ at room temperature and 120 K: motion about equilibrium and far from equilibrium
Bürgi, H.-B.; Raselli, A.; Braga, D.; Grepioni, F.; Acta Crystallographica Section B 48 (1992) 428–437; doi:10.1107/S0108768191014404

data_2100796
_publ_section_title
;
 Structure of (\h^6^-C~6~H~6~)Mo(CO)~3~ at room temperature and 120 K:
 motion about equilibrium and far from equilibrium
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              428
_journal_page_last               437
_journal_paper_doi               10.1107/S0108768191014404
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C9 H6 Mo O3'
_chemical_formula_weight         217.94
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0280(10)
_cell_length_b                   11.001(2)
_cell_length_c                   6.7630(10)
_cell_volume                     440.55(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.308
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_F_000             252
_cod_data_source_file            ge0298.cif
_cod_data_source_block           ge0298b
_cod_original_cell_volume        440.55
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C9 H6 Mo1 O3'
_cod_database_code               2100796
Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~, RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of pseudosymmetry in crystals of the KTiOPO~4~ family
Thomas, P. A.; Mayo, S. C.; Watts, B. E.; Acta Crystallographica Section B 48 (1992) 401–407; doi:10.1107/S0108768192002465

data_2100797
_publ_section_title
;
 Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~,
 RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of
 pseudosymmetry in crystals of the KTiOPO~4~ family
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              401
_journal_page_last               407
_journal_paper_doi               10.1107/S0108768192002465
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'As O5 Rb Ti'
_chemical_formula_weight         288.3
_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                   13.264(2)
_cell_length_b                   6.682(2)
_cell_length_c                   10.7697(9)
_cell_volume                     954.5(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    19.75
_cod_data_source_file            ha0083.cif
_cod_data_source_block           ha0083a
_cod_original_cell_volume        954.5
_cod_original_sg_symbol_H-M      'P na 21'
_cod_original_formula_sum        'As1 O5 Rb1 Ti1'
_cod_database_code               2100797
Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~, RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of pseudosymmetry in crystals of the KTiOPO~4~ family
Thomas, P. A.; Mayo, S. C.; Watts, B. E.; Acta Crystallographica Section B 48 (1992) 401–407; doi:10.1107/S0108768192002465

data_2100798
_publ_section_title
;
 Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~,
 RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of
 pseudosymmetry in crystals of the KTiOPO~4~ family
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              401
_journal_page_last               407
_journal_paper_doi               10.1107/S0108768192002465
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'As K O5 P Ti'
_chemical_formula_weight         218.1
_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                   12.962(2)
_cell_length_b                   6.479(2)
_cell_length_c                   10.691(3)
_cell_volume                     897.8(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.07
_cod_data_source_file            ha0083.cif
_cod_data_source_block           ha0083b
_cod_original_cell_volume        897.8
_cod_original_sg_symbol_H-M      'P na 21'
_cod_original_formula_sum        'As1 K1 O5 P1 Ti'
_cod_database_code               2100798
Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~, RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of pseudosymmetry in crystals of the KTiOPO~4~ family
Thomas, P. A.; Mayo, S. C.; Watts, B. E.; Acta Crystallographica Section B 48 (1992) 401–407; doi:10.1107/S0108768192002465

data_2100799
_publ_section_title
;
 Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~,
 RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of
 pseudosymmetry in crystals of the KTiOPO~4~ family
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              401
_journal_page_last               407
_journal_paper_doi               10.1107/S0108768192002465
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'O5 P Rb Ti'
_chemical_formula_weight         244.4
_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                   12.974(2)
_cell_length_b                   6.494(3)
_cell_length_c                   10.564(6)
_cell_volume                     890.1(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    13.753
_cod_data_source_file            ha0083.cif
_cod_data_source_block           ha0083c
_cod_original_cell_volume        890
_cod_original_formula_sum        'O5 P1 Rb1 Ti1'
_cod_database_code               2100799
Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~, RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of pseudosymmetry in crystals of the KTiOPO~4~ family
Thomas, P. A.; Mayo, S. C.; Watts, B. E.; Acta Crystallographica Section B 48 (1992) 401–407; doi:10.1107/S0108768192002465

data_2100800
_publ_section_title
;
 Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~,
 RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of
 pseudosymmetry in crystals of the KTiOPO~4~ family
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              401
_journal_page_last               407
_journal_paper_doi               10.1107/S0108768192002465
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'K O5 P Rb Ti'
_chemical_formula_weight         219.6
_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                   12.908(6)
_cell_length_b                   6.436(3)
_cell_length_c                   10.597(5)
_cell_volume                     880.4(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.931
_cod_data_source_file            ha0083.cif
_cod_data_source_block           ha0083d
_cod_original_cell_volume        880.4
_cod_original_formula_sum        'K1 O5 P1 Rb1 Ti'
_cod_database_code               2100800
Low-temperature neutron diffraction study of [ReH~5~(PPh^<i>i^</i>Pr~2~)~2~(SiHPh~2~)~2~] and low-temperature X-ray diffraction study of [ReH~5~(PCyp~3~)~2~(SiH~2~Ph)~2~]
Howard, J. A. K.; Keller, P. A.; Vogt, T.; Taylor, A. L.; Dix, N. D.; Spencer, J. L.; Acta Crystallographica Section B 48 (1992) 438–444; doi:10.1107/S0108768191014428

data_2100801
_publ_section_title
;
 Low-temperature neutron diffraction study of
 [ReH~5~(PPh^<i>i^</i>Pr~2~)~2~(SiHPh~2~)~2~] and low-temperature X-ray
 diffraction study of [ReH~5~(PCyp~3~)~2~(SiH~2~Ph)~2~]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              438
_journal_page_last               444
_journal_paper_doi               10.1107/S0108768191014428
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C48 H65 P2 Re Si2'
_chemical_formula_weight         946.38
_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                96.824(3)
_cell_angle_beta                 116.169(3)
_cell_angle_gamma                87.313(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8790(10)
_cell_length_b                   16.7540(10)
_cell_length_c                   12.6370(10)
_cell_volume                     2241.2(3)
_diffrn_radiation_type           Ge
_diffrn_radiation_wavelength     1.3168
_exptl_absorpt_coefficient_mu    0.247
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             208
_cod_data_source_file            ha0088.cif
_cod_data_source_block           ha0088a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        2238.8(6)
_cod_original_formula_sum        'C48 H65 P2 Re1 Si2'
_cod_database_code               2100801
Low-temperature neutron diffraction study of [ReH~5~(PPh^<i>i^</i>Pr~2~)~2~(SiHPh~2~)~2~] and low-temperature X-ray diffraction study of [ReH~5~(PCyp~3~)~2~(SiH~2~Ph)~2~]
Howard, J. A. K.; Keller, P. A.; Vogt, T.; Taylor, A. L.; Dix, N. D.; Spencer, J. L.; Acta Crystallographica Section B 48 (1992) 438–444; doi:10.1107/S0108768191014428

data_2100802
_publ_section_title
;
 Low-temperature neutron diffraction study of
 [ReH~5~(PPh^<i>i^</i>Pr~2~)~2~(SiHPh~2~)~2~] and low-temperature X-ray
 diffraction study of [ReH~5~(PCyp~3~)~2~(SiH~2~Ph)~2~]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              438
_journal_page_last               444
_journal_paper_doi               10.1107/S0108768191014428
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C42 H73 P2 Re Si2'
_chemical_formula_weight         882.38
_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                   12.448(2)
_cell_length_b                   17.579(4)
_cell_length_c                   19.433(4)
_cell_volume                     4252.4(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.02
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_F_000             1832
_cod_data_source_file            ha0088.cif
_cod_data_source_block           ha0088b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        4252(3)
_cod_original_formula_sum        'C42 H73 P2 Re1 Si2'
_cod_database_code               2100802
Solid-state photobehaviour and crystal packing of <i>o</i>-chlorobenzylidene-<small>DL</small>-piperitone: influence of molecular topology on photobehaviour
Venugopalan, P.; Venkatesan, K.; Acta Crystallographica Section B 48 (1992) 532–537; doi:10.1107/S0108768192002167

data_2100803
_publ_section_title
;
 Solid-state photobehaviour and crystal packing of
 <i>o</i>-chlorobenzylidene-<small>DL</small>-piperitone: influence of
 molecular topology on photobehaviour
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              532
_journal_page_last               537
_journal_paper_doi               10.1107/S0108768192002167
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C17 H19 Cl O'
_chemical_formula_weight         274.7
_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                100.680(10)
_cell_angle_beta                 113.580(10)
_cell_angle_gamma                104.50(2)
_cell_formula_units_Z            4
_cell_length_a                   11.154(3)
_cell_length_b                   12.685(2)
_cell_length_c                   12.713(2)
_cell_volume                     1511.2(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.16
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      1.22
_exptl_crystal_F_000             584
_cod_data_source_file            li0118.cif
_cod_data_source_block           li0118a
_cod_original_cell_volume        1511.1(6)
_cod_original_formula_sum        'C17 H19 Cl1 O1'
_cod_database_code               2100803
Electron density study of YBa~2~Cu~3~O~6+{δ~}
Sasaki, S.; Inoue, Z.; Iyi, N.; Takekawa, S.; Acta Crystallographica Section B 48 (1992) 393–400; doi:10.1107/S0108768192000405

data_2100804
_publ_section_title
;
 Electron density study of YBa~2~Cu~3~O~6+{\d~}
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              393
_journal_page_last               400
_journal_paper_doi               10.1107/S0108768192000405
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Ba2 Cu3 O6 Y'
_chemical_formula_weight         651.8
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8600(10)
_cell_length_b                   3.8600(10)
_cell_length_c                   11.813(4)
_cell_volume                     176.05(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    28.75
_exptl_crystal_density_diffrn    6.15
_exptl_crystal_F_000             287
_cod_data_source_file            oh0012.cif
_cod_data_source_block           oh0012a
_cod_depositor_comments
;
 Adding the _cell_length_b data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_original_formula_sum        'Ba2 Cu3 O6 Y1'
_cod_database_code               2100804
Structural studies of oxygen-bridged iron compounds
Vasilevsky, I.; Rose, N. J.; Stenkamp, R. E.; Acta Crystallographica Section B 48 (1992) 444–449; doi:10.1107/S0108768192000107

data_2100805
_publ_section_title
;
 Structural studies of oxygen-bridged iron compounds
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              444
_journal_page_last               449
_journal_paper_doi               10.1107/S0108768192000107
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C31 H32 B2 Cl2 Fe2 N6 O7'
_chemical_formula_weight         804.9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.20(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.228(6)
_cell_length_b                   8.020(2)
_cell_length_c                   20.865(5)
_cell_volume                     3428(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    1.06
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_F_000             1648
_cod_data_source_file            st0523.cif
_cod_data_source_block           st0523a
_cod_database_code               2100805