TTF‒fluorene dyads and their M(CN)2− (M = Ag, Au) salts designed for photoresponsive conducting materials
Tsujimoto, Keijiro; Ogasawara, Reiko; Kishi, Yosuke; Fujiwara, Hideki; New Journal of Chemistry 38 (2014) 406–; doi:10.1039/c3nj00979c

data_7053962
_publ_section_title
;
 TTF--fluorene dyads and their M(CN)2&#x2212; (M = Ag, Au) salts designed
 for photoresponsive conducting materials
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              406
_journal_paper_doi               10.1039/c3nj00979c
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C22 H18 S7 '
_chemical_formula_sum            'C22 H18 S7'
_chemical_formula_weight         506.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.132(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.4587(17)
_cell_length_b                   5.3231(6)
_cell_length_c                   25.758(2)
_cell_measurement_reflns_used    8330
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     2299.5(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19165
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2482
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    30.4985    9.4703    28.5773
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2464
_reflns_number_total             5107
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3nj00979c.txt
_cod_data_source_block           '__Bis(methylthio)TTF-SCH2-Fluorene(1d)'
_cod_original_formula_sum        'C22 H18 S7 '
_cod_database_code               7053962