Role of the coordination center in photocurrent behavior of a tetrathiafulvalene and metal complex dyad.
Sun, Yong-Gang; Ji, Shu-Fang; Huo, Peng; Yin, Jing-Xue; Huang, Yu-De; Zhu, Qin-Yu; Dai, Jie; Inorganic chemistry 53 (2014) 3078–3087; doi:10.1021/ic402993y

data_4337688
_publ_section_title
;
 Role of the coordination center in photocurrent behavior of a
 tetrathiafulvalene and metal complex dyad.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3078
_journal_page_last               3087
_journal_paper_doi               10.1021/ic402993y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C48 H52 Cl2 Mn N8 O6 S12'
_chemical_formula_weight         1347.55
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.173(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.167(3)
_cell_length_b                   8.5626(11)
_cell_length_c                   19.717(3)
_cell_measurement_reflns_used    10033
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2893.8(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27161
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_correction_T_min  0.7225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5285
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+8.3377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                4657
_reflns_number_total             5285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402993y_si_002.cif
_cod_data_source_block           Mn
_cod_original_cell_volume        2893.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4337688