New Molecular Assemblies of Redox Isomers, [CrIII(X4SQ)3-n (X4Cat)n]-n(X = Cl and Br; n = 0, 1, and 2), with Metallocenium Cations, [MIIICp2]+ (M = Co and Fe): X-ray Crystal Structures and Physical Properties
Ho-Chol Chang; Hitoshi Miyasaka; Susumu Kitagawa; Inorganic Chemistry 40 (2001) 146–156; doi:10.1021/ic0003832

data_4319107
_publ_section_title
;
 New Molecular Assemblies of Redox Isomers, [CrIII(X4SQ)3-n (X4Cat)n]-n(X
 = Cl and Br; n = 0, 1, and 2), with Metallocenium Cations, [MIIICp2]+ (M
 = Co and Fe): X-ray Crystal Structures and Physical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              146
_journal_page_last               156
_journal_paper_doi               10.1021/ic0003832
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C38 H20 Br12 Co2 Cr O6'
_chemical_formula_weight         1701.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.4321(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.472(1)
_cell_length_b                   20.5443(5)
_cell_length_c                   17.6961(3)
_cell_measurement_reflns_used    4
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_volume                     4589.7(4)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9920
_diffrn_measured_fraction_theta_max 0.9920
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34917
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_exptl_absorpt_coefficient_mu    11.470
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.379
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     494
_refine_ls_number_reflns         4266
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0084
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                4266
_reflns_number_total             10125
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic0003832_2.cif
_cod_data_source_block           (CoIIICp2)2[CrIII(Br4SQ)(Br4Cat)2](2)
_cod_original_cell_volume        4589.8(5)
_cod_original_formula_sum        'C38 H20 Br12 Co2 Cr O6 '
_cod_database_code               4319107