Chiral diethyl-EDT-TTF and tetraethyl-BEDT-TTF: synthesis, structural characterization, radical cation salt and charge transfer complexes
Mroweh, Nabil; Cauchy, Thomas; Vanthuyne, Nicolas; Avarvari, Narcis; CrystEngComm  (2022) –; doi:10.1039/D2CE00857B

data_7245322
_publ_section_title
;
 Chiral diethyl-EDT-TTF and tetraethyl-BEDT-TTF: synthesis, structural
 characterization, radical cation salt and charge transfer complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00857B
_journal_year                    2022
_chemical_formula_sum            'C9 H12 S4'
_chemical_formula_weight         248.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.272(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1944(3)
_cell_length_b                   11.0828(5)
_cell_length_c                   16.5640(9)
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    294.73(10)
_cell_measurement_theta_max      71.7080
_cell_measurement_theta_min      4.7640
_cell_volume                     1136.25(10)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4430
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.804
_diffrn_reflns_theta_min         4.802
_exptl_absorpt_coefficient_mu    7.286
_exptl_crystal_colour            Plates
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       Black
_exptl_crystal_F_000             520
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0693
_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^)+(0.0580P)^2^+2.8222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1892
_reflns_number_total             2169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00857b3.cif
_cod_data_source_block           shelx_CCDC6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245322
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              16282