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_7234957
_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         '2(C13 H7 N S6), C8 Au N4 S4'
_chemical_formula_sum            'C34 H14 Au N6 S16'
_chemical_formula_weight         1216.44
_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_block_doi                 10.5517/ccdc.csd.cc236jjd
_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                99.134(2)
_cell_angle_beta                 91.941(4)
_cell_angle_gamma                99.753(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0948(5)
_cell_length_b                   11.7077(8)
_cell_length_c                   12.6897(10)
_cell_measurement_reflns_used    2044
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.92
_cell_volume                     1023.65(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6762
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.919
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.448
_exptl_absorpt_correction_T_max  0.9163
_exptl_absorpt_correction_T_min  0.4149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_description       needle
_exptl_crystal_F_000             595
_exptl_crystal_preparation       'Magnetic properties,Transport properties'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0253P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3317
_reflns_number_total             3641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01214a3.cif
_cod_data_source_block           (4-CNB-EDT-TTF)2[Au(mnt)2]
_cod_database_code               7234957
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.415
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              75232