Mono- and Mixed-Valence Tetrathiafulvalene Semiconductors (TTF)BiI4 and (TTF)4BiI6 with 1D and 0D Bismuth-Iodide Networks.
Evans, Hayden A.; Labram, John G.; Smock, Sara R.; Wu, Guang; Chabinyc, Michael L.; Seshadri, Ram; Wudl, Fred; Inorganic chemistry 56 (2017) 395–401; doi:10.1021/acs.inorgchem.6b02287

data_4345133
_publ_section_title
;
 Mono- and Mixed-Valence Tetrathiafulvalene Semiconductors (TTF)BiI4 and
 (TTF)4BiI6 with 1D and 0D Bismuth-Iodide Networks.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              395
_journal_page_last               401
_journal_paper_doi               10.1021/acs.inorgchem.6b02287
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C6 H4 Bi I4 S4'
_chemical_formula_weight         920.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.535(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.6774(9)
_cell_length_b                   31.819(4)
_cell_length_c                   14.1598(16)
_cell_measurement_reflns_used    4071
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      1.1
_cell_volume                     3348.3(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22352
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         1.280
_exptl_absorpt_coefficient_mu    18.378
_exptl_absorpt_correction_T_max  0.3457
_exptl_absorpt_correction_T_min  0.3250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.654
_exptl_crystal_description       plate
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.462(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         7334
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+13.0812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7173
_reflns_number_total             7334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02287_si_002.cif
_cod_data_source_block           HAE141_2_0m_a
_cod_database_code               4345133
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.087
_shelx_estimated_absorpt_t_max   0.609
_shelx_res_checksum              91957
_shelx_hkl_checksum              72474