Effects of alkyl chain length on film morphologies and photocurrent responses of tetrathiafulvalene-bipyridinium charge-transfer salts: a study in terms of structures
Huo, Peng; Xue, Li-Jun; Li, Yan-Hong; Chen, Ting; Yu, Lei; Zhu, Qin-Yu; Dai, Jie; CrystEngComm 18 (2016) 2894–; doi:10.1039/C5CE02479J

data_7224776
_publ_section_title
;
 Effects of alkyl chain length on film morphologies and photocurrent
 responses of tetrathiafulvalene-bipyridinium charge-transfer salts: a
 study in terms of structures
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2894
_journal_paper_doi               10.1039/C5CE02479J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C46 H56 N2 O8 S12'
_chemical_formula_weight         1149.64
_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
;
2015-11-18 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                78.118(4)
_cell_angle_beta                 83.149(4)
_cell_angle_gamma                86.593(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7149(6)
_cell_length_b                   13.5293(6)
_cell_length_c                   21.8111(9)
_cell_measurement_reflns_used    5399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      3.4
_cell_volume                     2783.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25623
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.853
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9785
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0976
_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^)+(0.0020P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5440
_reflns_number_total             9785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02479j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7224775--7224777.cif.'
_cod_database_code               7224776
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.903