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_4319109
_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            'C29 H10 Br12 Cr Fe O6 S2'
_chemical_formula_weight         1585.21
_space_group_IT_number           2
_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                86.120(3)
_cell_angle_beta                 80.609(1)
_cell_angle_gamma                73.578(1)
_cell_formula_units_Z            2
_cell_length_a                   11.075(1)
_cell_length_b                   11.2691(7)
_cell_length_c                   16.899(2)
_cell_measurement_reflns_used    4
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_volume                     1995.4(3)
_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 0.9251
_diffrn_measured_fraction_theta_max 0.9251
_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  0.022
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15284
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_exptl_absorpt_coefficient_mu    12.833
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platet
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.800
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     460
_refine_ls_number_reflns         3289
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.0422
_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         0.0535
_reflns_number_gt                3289
_reflns_number_total             8692
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic0003832_4.cif
_cod_data_source_block           (FeIIICp2)[CrIII(Br4SQ)2(Br4Cat)](5)
_cod_original_cell_volume        1995.3(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C29 H10 Br12 Cr Fe O6 S2 '
_cod_database_code               4319109