Synthesis and Ligand-Based Mixed Valency of cis- and trans-CrIII(X4SQ)(X4Cat)(L)n (X = Cl and Br,n= 1 or 2) Complexes: Effects of Solvent Media on Intramolecular Charge Distribution and Ligand Dissociation of CrIII(X4SQ)3
Ho-Chol Chang; Katsunori Mochizuki; Susumu Kitagawa; Inorganic Chemistry 41 (2002) 4444–4452; doi:10.1021/ic025643p

data_4318417
_publ_section_title
;
 Synthesis and Ligand-Based Mixed Valency of cis- and
 trans-CrIII(X4SQ)(X4Cat)(L)n (X = Cl and Br,n= 1 or 2) Complexes: Effects
 of Solvent Media on Intramolecular Charge Distribution and Ligand
 Dissociation of CrIII(X4SQ)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4444
_journal_page_last               4452
_journal_paper_doi               10.1021/ic025643p
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C16 H6 Cl8 Cr N2 O4 '
_chemical_formula_sum            'C16 H6 Cl8 Cr N2 O4'
_chemical_formula_weight         625.85
_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                109.517(5)
_cell_angle_beta                 99.967(3)
_cell_angle_gamma                92.822(2)
_cell_formula_units_Z            1
_cell_length_a                   5.9174(8)
_cell_length_b                   9.4798(8)
_cell_length_c                   10.672(2)
_cell_measurement_temperature    296.2
_cell_volume                     552.03(14)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9355
_diffrn_measured_fraction_theta_max 0.9355
_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  0.015
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3999
_diffrn_reflns_theta_full        27.26
_diffrn_reflns_theta_max         27.26
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_type   REQABA
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platet
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.678
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2991
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00181|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                2991
_reflns_number_total             2306
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic025643p_1.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        552.0(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C16 H6 Cl8 Cr N2 O4 '
_cod_database_code               4318417