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_7245317
_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            'C15 H12 Cl0 F2 N2 O0 S4'
_chemical_formula_weight         386.51
_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-2016/4
_audit_update_record
;
2022-06-17 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                93.828(8)
_cell_angle_beta                 101.369(7)
_cell_angle_gamma                108.957(8)
_cell_formula_units_Z            2
_cell_length_a                   7.0619(6)
_cell_length_b                   10.1071(10)
_cell_length_c                   12.5228(11)
_cell_measurement_reflns_used    1656
_cell_measurement_temperature    294.5(5)
_cell_measurement_theta_max      71.0520
_cell_measurement_theta_min      5.4740
_cell_volume                     820.47(14)
_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 0.977
_diffrn_measured_fraction_theta_max 0.963
_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  0.0506
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5580
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.009
_diffrn_reflns_theta_min         3.637
_exptl_absorpt_coefficient_mu    5.504
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       plates
_exptl_crystal_F_000             396
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.080
_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     210
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0749P)^2^+0.8926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2282
_reflns_number_total             3112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00857b3.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7245317
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              70510