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_7224338
_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            'C36 H40 N2 O11 S12'
_chemical_formula_weight         1061.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-05 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                107.14(3)
_cell_angle_beta                 106.56(3)
_cell_angle_gamma                94.37(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5145(19)
_cell_length_b                   9.960(2)
_cell_length_c                   13.139(3)
_cell_measurement_reflns_used    5630
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1122.9(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10281
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.439
_diffrn_reflns_theta_min         3.092
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       Chip
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.155(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4971
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3637
_reflns_number_total             4971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00180g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7224337--7224339.cif.'
_cod_original_cell_volume        1122.8(5)
_cod_database_code               7224338
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              91218