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_4337687
_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_moiety
'C46 H40 Cu2 I2 N8 O4 S12, 2(C2 H3 N), C4 H8 O'
_chemical_formula_sum            'C52 H54 Cu2 I2 N10 O5 S12'
_chemical_formula_weight         1664.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.790(10)
_cell_angle_beta                 76.450(9)
_cell_angle_gamma                73.682(9)
_cell_formula_units_Z            1
_cell_length_a                   9.4978(13)
_cell_length_b                   13.3237(19)
_cell_length_c                   14.205(2)
_cell_measurement_reflns_used    6768
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     1656.6(4)
_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      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16112
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black-red
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6015
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+1.4540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                5577
_reflns_number_total             6015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402993y_si_002.cif
_cod_data_source_block           Cu
_cod_database_code               4337687