Conservation of structural arrangements and 3:1 stoichiometry in a series of crystalline conductors of TMTTF, TMTSF, BEDT-TTF, and chiral DM-EDT-TTF with the oxo-bis[pentafluorotantalate(V)] dianion
Avarvari, Narcis; Mroweh, Nabil; Mézière, Cécile; Allain, Magali; Auban-Senzier, Pascale; Canadell, Enric; Chemical Science  (2020) –; doi:10.1039/D0SC03665J

data_1558848
_publ_section_title
;
 Conservation of structural arrangements and 3:1 stoichiometry in a series
 of crystalline conductors of TMTTF, TMTSF, BEDT-TTF, and chiral
 DM-EDT-TTF with the oxo-bis[pentafluorotantalate(V)] dianion
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03665J
_journal_year                    2020
_chemical_formula_moiety         '3(C10 H8 S8), F10 O Ta2'
_chemical_formula_sum            'C30 H24 F10 O S24 Ta2'
_chemical_formula_weight         1721.83
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-05-14T12:16:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.234(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6150(10)
_cell_length_b                   11.9840(10)
_cell_length_c                   16.7470(10)
_cell_measurement_reflns_used    3748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.509
_cell_measurement_theta_min      2.09
_cell_volume                     2531.8(3)
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_collection       'Collect (Hooft, 2008)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1866
_diffrn_reflns_av_unetI/netI     0.2414
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27701
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    5.378
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.2169
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0
_reflns_number_gt                2400
_reflns_number_total             5792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03665j2.cif
_cod_data_source_block           sad_CCDC2
_cod_database_code               1558848
_shelx_res_checksum              88315