Normal and inverted redox potentials and structural changes tuned by medium effects in [M2Mo(η5-C5Me5)2(S2C6H4)2(CO)2] (M: Co, Rh)
Muratsugu, Satoshi; Sodeyama, Keitaro; Kitamura, Fusao; Tsukada, Satoru; Tada, Mizuki; Tsuneyuki, Shinji; Nishihara, Hiroshi; Chemical Science 2 (2011) 1960–; doi:10.1039/c1sc00272d

data_1515482
_publ_section_title
;
 Normal and inverted redox potentials and structural changes tuned by
 medium effects in [M2Mo(\h5-C5Me5)2(S2C6H4)2(CO)2] (M: Co, Rh)
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              1960
_journal_paper_doi               10.1039/c1sc00272d
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C34 H38 Co2 Mo O2 S4'
_chemical_formula_weight         820.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2008-03-17T10:16:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.933(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.450(5)
_cell_length_b                   11.362(5)
_cell_length_c                   19.951(5)
_cell_measurement_reflns_used    11819
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0957
_cell_volume                     3350(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25248
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.4968
_exptl_absorpt_correction_T_min  0.4419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+2.5536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                7125
_reflns_number_total             7407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00272d.txt
_cod_data_source_block           auto
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1515482