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_7245325
_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_absolute_configuration syn
_chemical_formula_sum            'C24 H14 F4 N4 S6'
_chemical_formula_weight         626.75
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 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                95.0790(10)
_cell_angle_beta                 99.5450(10)
_cell_angle_gamma                90.9950(10)
_cell_formula_units_Z            4
_cell_length_a                   7.65950(10)
_cell_length_b                   14.5463(2)
_cell_length_c                   22.7605(3)
_cell_measurement_reflns_used    31913
_cell_measurement_temperature    149.9(5)
_cell_measurement_theta_max      72.5450
_cell_measurement_theta_min      3.0140
_cell_volume                     2489.66(6)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      149.9(5)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42720
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.784
_diffrn_reflns_theta_min         3.052
_exptl_absorpt_coefficient_mu    5.570
_exptl_crystal_colour            plates
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       Black
_exptl_crystal_F_000             1272
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 7534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1377
_refine_ls_number_reflns         18170
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0986P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.874
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                17441
_reflns_number_total             18170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00857b3.cif
_cod_data_source_block           shelx_CCDC8
_cod_database_code               7245325
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              61753