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_7224339
_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            'C17 H16 N O4 S6'
_chemical_formula_weight         490.67
_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                89.25(3)
_cell_angle_beta                 74.54(3)
_cell_angle_gamma                88.44(3)
_cell_formula_units_Z            2
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_cell_length_b                   11.601(2)
_cell_length_c                   12.317(3)
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      3.3143
_cell_volume                     1043.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
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_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9979
_diffrn_reflns_point_group_measured_fraction_full 0.988
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.314
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
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_exptl_crystal_description       Block
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0508P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3461
_reflns_number_total             4685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00180g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7224337--7224339.cif.'
_cod_database_code               7224339
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.686
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