Structural relations in (1:1) and (2:1) Cyanobenzene-Ethylenedithio-TTF radical salts; The role of C≡N…H interactions.
Lopes, Gonçalo; Gama, Vasco Pires Silva da; Simão, Dulce; Santos, Isabel Cordeiro; Branco Lopes, Elsa; Pereira, Laura C. J.; Almeida, Manuel; Rabaça, Sandra; CrystEngComm  (2019) –; doi:10.1039/C9CE01214A

data_7234956
_publ_section_title
;
 Structural relations in (1:1) and (2:1) Cyanobenzene-Ethylenedithio-TTF
 radical salts; The role of C\\tb N&#x2026;H interactions.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01214A
_journal_year                    2019
_chemical_formula_moiety         'C13 H7 N S6, Cl O4'
_chemical_formula_sum            'C13 H7 Cl N O4 S6'
_chemical_formula_weight         469.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-02 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                84.939(2)
_cell_angle_beta                 82.003(2)
_cell_angle_gamma                84.714(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5243(4)
_cell_length_b                   9.5290(5)
_cell_length_c                   10.5733(5)
_cell_measurement_reflns_used    2695
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.79
_cell_volume                     844.40(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6264
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         3.014
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_correction_T_min  0.9076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       prism
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0432P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2556
_reflns_number_total             3176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01214a3.cif
_cod_data_source_block           GL39ClO4
_cod_database_code               7234956
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              99817