A 4-cyanobenzene-ethylenedithio-TTF electron donor and its (1 : 1) triiodide radical cation salt; isomer effects in C–N⋯H–C interactions
Lopes, Gonçalo; da Gama, Vasco; Belo, Dulce; Simão, Dulce; Santos, Isabel Cordeiro; Almeida, Manuel; Rabaça, Sandra; CrystEngComm 21 (2019) 637–; doi:10.1039/C8CE01967C

data_7231926
_publ_section_title
;
 A 4-cyanobenzene-ethylenedithio-TTF electron donor and its
 (1&#x2009;:&#x2009;1) triiodide radical cation salt; isomer effects in
 C--N&#x22EF;H--C interactions
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              637
_journal_paper_doi               10.1039/C8CE01967C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C8 H3 N O S2'
_chemical_formula_sum            'C8 H3 N O S2'
_chemical_formula_weight         193.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-14 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.231(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8349(2)
_cell_length_b                   14.8206(6)
_cell_length_c                   13.7718(5)
_cell_measurement_reflns_used    1592
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.96
_cell_volume                     782.13(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4515
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.9638
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0485P)^2^+1.1451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                1181
_reflns_number_total             1479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01967c2.cif
_cod_data_source_block           SRA4
_cod_depositor_comments
'Adding full bibliography for 7231922--7231926.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7231926