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_4319108
_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            'C34 H16 Cl12 Cr Fe O6'
_chemical_formula_weight         1053.78
_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                82.036(3)
_cell_angle_beta                 75.470(2)
_cell_angle_gamma                67.498(1)
_cell_formula_units_Z            2
_cell_length_a                   10.9346(3)
_cell_length_b                   13.939(2)
_cell_length_c                   14.3387(8)
_cell_measurement_reflns_used    4
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_volume                     1952.3(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 0.9739
_diffrn_measured_fraction_theta_max 0.9739
_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  0.012
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10046
_diffrn_reflns_theta_full        22.20
_diffrn_reflns_theta_max         22.20
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.491
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4153
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0057
_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         0.0521
_reflns_number_gt                4153
_reflns_number_total             4780
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic0003832_3.cif
_cod_data_source_block           (FeIIICp2)[CrIII(Cl4SQ)2(Cl4Cat)](4)
_cod_original_cell_volume        1952.2(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34 H16 Cl12 Cr Fe O6 '
_cod_database_code               4319108