Ir3Co6 and Co3Fe3 Dithiolene Cluster Complexes: Multiple Metal-Metal Bond Formation and Correlation between Structure and Internuclear Electronic Communication
Satoru Tsukada; Yusuke Shibata; Ryota Sakamoto; Tetsuya Kambe; Tomoji Ozeki; Hiroshi Nishihara; Inorganic Chemistry 51 (2012) 1228–1230; doi:10.1021/ic202548g

data_4328285
_publ_section_title
;
 Ir3Co6 and Co3Fe3 Dithiolene Cluster Complexes: Multiple Metal-Metal Bond
 Formation and Correlation between Structure and Internuclear Electronic
 Communication
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1228
_journal_page_last               1230
_journal_paper_doi               10.1021/ic202548g
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_formula_sum            'C5 H2.5 Co0.5 Fe0.5 O1.5 S'
_chemical_formula_weight         176.02
_space_group_IT_number           188
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c 2'
_symmetry_space_group_name_H-M   'P -6 c 2'
_audit_creation_date             2009-01-15T18:23:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            12
_cell_length_a                   12.137(5)
_cell_length_b                   12.137(5)
_cell_length_c                   13.995(5)
_cell_measurement_reflns_used    6136
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      31.0024
_cell_measurement_theta_min      1.4550
_cell_volume                     1785.4(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        ????
;
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device
;
        Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14731
_diffrn_reflns_theta_full        31.01
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       Block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.455
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(11)
_refine_ls_extinction_coef       0.008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1900
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1185P)^2^+2.1602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2547
_reflns_number_gt                1628
_reflns_number_total             1900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202548g_si_002_1.cif
_cod_data_source_block           6
_cod_original_formula_sum        'C5 H2.50 Co0.50 Fe0.50 O1.50 S'
_cod_database_code               4328285