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_4330986
_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            'C16 H12 Fe S6'
_chemical_formula_weight         452.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2009-12-01T11:59:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.8606(26)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.9300(26)
_cell_length_b                   15.0956(30)
_cell_length_c                   19.6212(42)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5029
_cell_measurement_theta_min      3.1370
_cell_volume                     3508.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1429
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27594
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       Block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                6247
_reflns_number_total             7837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300581a_si_002_2.cif
_cod_data_source_block           fcs2sme2
_cod_database_code               4330986