Ferrocene-Dithiolene Hybrids: Control of Strong Donor-Acceptor Electronic Communication to Reverse the Charge Transfer Direction
Tetsuro Kusamoto; Kenji Takada; Ryota Sakamoto; Shoko Kume; Hiroshi Nishihara; Inorganic Chemistry 51 (2012) 12102–12113; doi:10.1021/ic300581a

data_4330985
_publ_contact_author_address
'7-3-1, Hongo, Bunkyo-ku, Tokyo, 113-0033, Japan'
_publ_contact_author_email       nisihara@chem.s.u-tokyo.ac.jp
_publ_contact_author_fax         81-3-5841-4348
_publ_contact_author_name        'Hiroshi Nishihara'
_publ_contact_author_phone       81-3-5841-4348
_publ_section_title
;
 Ferrocene-Dithiolene Hybrids: Control of Strong Donor-Acceptor Electronic
 Communication to Reverse the Charge Transfer Direction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12102
_journal_page_last               12113
_journal_paper_doi               10.1021/ic300581a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C48 H41 Cl2 F4 Fe N6 Pt S6'
_chemical_formula_weight         1292.07
_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             2012-03-09T17:59:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.2515(95)
_cell_angle_beta                 97.4816(104)
_cell_angle_gamma                94.9376(79)
_cell_formula_units_Z            2
_cell_length_a                   11.3197(58)
_cell_length_b                   12.2959(62)
_cell_length_c                   19.7367(97)
_cell_measurement_reflns_used    7223
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4314
_cell_measurement_theta_min      3.0528
_cell_volume                     2699(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.2041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21527
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.7888
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.932
_refine_diff_density_min         -2.572
_refine_ls_extinction_coef       0.0005(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   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         11725
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_gt           0.083
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+2.9303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                7264
_reflns_number_total             11725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300581a_si_002_1.cif
_cod_data_source_block           fc-pt-f4tcnq
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4330985