Synthesis and properties of T-shaped organic conjugates based on 3,6-diarylpyridazine-fused tetrathiafulvalene.
Zheng, Ningjuan; Li, Hongda; Sun, Guangyan; Zhong, Keli; Yin, Bingzhu; Organic & biomolecular chemistry 11 (2013) 5100–5108; doi:10.1039/c3ob40704g

data_7153011
_publ_section_title
;
 Synthesis and properties of T-shaped organic conjugates based on
 3,6-diarylpyridazine-fused tetrathiafulvalene.
;
_journal_issue                   31
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5100
_journal_page_last               5108
_journal_paper_doi               10.1039/c3ob40704g
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C40 H36 N2 S6'
_chemical_formula_weight         737.07
_space_group_IT_number           2
_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                105.68(3)
_cell_angle_beta                 106.12(3)
_cell_angle_gamma                99.11(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0851(18)
_cell_length_b                   13.860(3)
_cell_length_c                   16.244(3)
_cell_measurement_temperature    291(2)
_cell_volume                     1830.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_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  0.1352
_diffrn_reflns_av_sigmaI/netI    0.1906
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16954
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.7917
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.023(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.424
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7749
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.424
_refine_ls_R_factor_all          0.3287
_refine_ls_R_factor_gt           0.1892
_refine_ls_shift/su_max          1.151
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5106
_refine_ls_wR_factor_ref         0.5530
_reflns_number_gt                2550
_reflns_number_total             7749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob40704g.txt
_cod_data_source_block           1
_cod_original_cell_volume        1830.8(6)
_cod_database_code               7153011