Tetrathiafulvalene-1,3,5-triazines as (Multi)Donor-Acceptor Systems with Tunable Charge Transfer: Structural, Photophysical, and Theoretical Investigations
Flavia Pop; François Riobé; Sabine Seifert; Thomas Cauchy; Jie Ding; Nathalie Dupont; Andreas Hauser; Marius Koch; Narcis Avarvari; Inorganic Chemistry 52 (2013) 5023–5034; doi:10.1021/ic3027336

data_4334625
_publ_section_title
;
 Tetrathiafulvalene-1,3,5-triazines as (Multi)Donor-Acceptor Systems with
 Tunable Charge Transfer: Structural, Photophysical, and Theoretical
 Investigations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5023
_journal_page_last               5034
_journal_paper_doi               10.1021/ic3027336
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C9 H3 Cl2 F6 N3 P S4'
_chemical_formula_sum            'C9 H3 Cl2 F6 N3 P S4'
_chemical_formula_weight         497.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                90.000(4)
_cell_angle_beta                 112.131(5)
_cell_angle_gamma                90.000(6)
_cell_formula_units_Z            4
_cell_length_a                   9.7138(7)
_cell_length_b                   14.9137(9)
_cell_length_c                   12.1657(6)
_cell_measurement_reflns_used    5642
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.64
_cell_volume                     1632.58(18)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19727
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+6.8850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1978
_reflns_number_gt                2501
_reflns_number_total             3727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3027336_si_002_3.cif
_cod_data_source_block           (3a)(PF6)
_cod_original_cell_volume        1632.58(17)
_cod_original_sg_symbol_Hall     -P2yn
_cod_database_code               4334625