A quinoxaline-fused tetrathiafulvalene derivative and its semiconducting charge-transfer salt: synthesis, crystal structures and physical properties
Geng, Yan; Fiolka, Christoph; Krämer, Karl; Hauser, Jürg; Laukhin, Vladimir; Decurtins, Silvio; Liu, Shi-Xia; New Journal of Chemistry 38 (2014) 2052–; doi:10.1039/c3nj01200j

data_7054056
_publ_section_title
;
 A quinoxaline-fused tetrathiafulvalene derivative and its semiconducting
 charge-transfer salt: synthesis, crystal structures and physical
 properties
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2052
_journal_paper_doi               10.1039/c3nj01200j
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         '2(C18 H18 N2 S6), I3'
_chemical_formula_sum            'C36 H36 I3 N4 S12'
_chemical_formula_weight         1290.11
_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                83.0995(10)
_cell_angle_beta                 84.6415(9)
_cell_angle_gamma                89.8152(9)
_cell_formula_units_Z            2
_cell_length_a                   7.59591(8)
_cell_length_b                   11.61481(13)
_cell_length_c                   25.9543(3)
_cell_measurement_reflns_used    65802
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.257
_cell_measurement_theta_min      1.754
_cell_volume                     2263.22(4)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0216216
_diffrn_orient_matrix_UB_12      0.0593825
_diffrn_orient_matrix_UB_13      0.0003108
_diffrn_orient_matrix_UB_21      0.0090689
_diffrn_orient_matrix_UB_22      0.0081529
_diffrn_orient_matrix_UB_23      -0.0276476
_diffrn_orient_matrix_UB_31      -0.0908143
_diffrn_orient_matrix_UB_32      -0.0138379
_diffrn_orient_matrix_UB_33      -0.0001598
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            161756
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.659
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.52378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.4711
_exptl_crystal_size_mid          0.2864
_exptl_crystal_size_min          0.0459
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.31
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         13791
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0149P)^2^+3.3282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.062
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                12163
_reflns_number_total             13791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01200j.txt
_cod_data_source_block           13sd012
_cod_database_code               7054056