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_4328286
_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_formula_sum            'C61.5 H57 Co6 Ir3 O15 S6'
_chemical_formula_weight         2158.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2011-12-08T11:34:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                77.216(9)
_cell_angle_beta                 83.601(8)
_cell_angle_gamma                86.193(9)
_cell_formula_units_Z            4
_cell_length_a                   15.602(5)
_cell_length_b                   21.259(6)
_cell_length_c                   22.675(7)
_cell_measurement_reflns_used    21135
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0652
_cell_volume                     7282(4)
_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 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device
;
        Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54593
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    7.019
_exptl_absorpt_correction_T_max  0.6179
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_description       Block
_exptl_crystal_F_000             4140
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         8.177
_refine_diff_density_min         -5.913
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1696
_refine_ls_number_reflns         31597
_refine_ls_number_restraints     248
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1416P)^2^+4.3209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2822
_reflns_number_gt                21293
_reflns_number_total             31597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202548g_si_002_2.cif
_cod_data_source_block           5
_cod_original_formula_sum        'C61.50 H57 Co6 Ir3 O15 S6'
_cod_database_code               4328286