Effect of conjugated structures of bipyridinium cations on ion assembly and charge-transfer of their tetrathiafulvalene-bicarboxylate salts
Huo, Peng; Li, Yan-Hong; Xue, Li-Jun; Chen, Ting; Yu, Lei; Zhu, Qin-Yu; Dai, Jie; CrystEngComm 18 (2016) 1904–; doi:10.1039/C6CE00180G

data_7224337
_publ_section_title
;
 Effect of conjugated structures of bipyridinium cations on ion assembly
 and charge-transfer of their tetrathiafulvalene-bicarboxylate salts
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1904
_journal_paper_doi               10.1039/C6CE00180G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C16 H14 N O4 S6'
_chemical_formula_weight         476.64
_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
_audit_update_record
;
2015-12-26 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                67.08(2)
_cell_angle_beta                 85.63(3)
_cell_angle_gamma                73.08(2)
_cell_formula_units_Z            2
_cell_length_a                   8.837(3)
_cell_length_b                   9.956(2)
_cell_length_c                   12.431(4)
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     962.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9011
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_correction_T_min  0.7578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       0.130(6)
_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   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                3032
_reflns_number_total             4290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00180g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7224337--7224339.cif.'
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P -1  '
_cod_database_code               7224337