Synthesis, Structures and Properties of Molecular Conductors Based on Bis-Fused Donors Composed of (Thio)Pyran-4-ylidene-1,3-dithiole and Tetraselenafulvalene
Ishidzu, Ken-ichi; Ashizawa, Minoru; Watanabe, Masaki; Shirahata, Takashi; Misaki, Yohji; Crystals 2 (2012) 1092–1107; doi:10.3390/cryst2031092

data_1508483
_publ_section_title
;
 Synthesis, Structures and Properties of Molecular Conductors Based on
 Bis-Fused Donors Composed of (Thio)Pyran-4-ylidene-1,3-dithiole and
 Tetraselenafulvalene
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              1092
_journal_page_last               1107
_journal_paper_doi               10.3390/cryst2031092
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C17 H12.5 Cl0.5 F6 O P S4 Se4'
_chemical_formula_weight         839.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                76.666(16)
_cell_angle_beta                 89.916(17)
_cell_angle_gamma                89.124(19)
_cell_formula_units_Z            2
_cell_length_a                   7.917(3)
_cell_length_b                   10.582(3)
_cell_length_c                   15.979(5)
_cell_measurement_reflns_used    4058
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.22
_cell_volume                     1302.4(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Mercury70'
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13884
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    6.121
_exptl_absorpt_correction_T_max  0.294
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'REQAB (Rigaku, 1998)'
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.521
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0786
_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^)+(0.1680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2846
_reflns_number_gt                2799
_reflns_number_total             5841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rev_misaki_crystals-02-01092-s001_DC217.cif
_cod_data_source_block           TM-PDS-STP_PF6_PhCl_chateigner_1508483
_cod_original_cell_volume        1302.5(7)
_cod_original_formula_sum        'C17 H12.50 Cl0.50 F6 O P S4 Se4'
_cod_database_code               1508483