Tuning the electronic properties and the planarity degree in the π-extended TTF series: the prominent role of heteroatoms
Krykun, Serhii; Croué, Vincent; Allain, Magali; Voitenko, Zoia; Aragó, Juan; Ortí, Enrique; Goeb, Sébastien; Sallé, Marc; Journal of Materials Chemistry C 6 (2018) 13190–; doi:10.1039/C8TC04730H

data_7237525
_publ_section_title
;
 Tuning the electronic properties and the planarity degree in the
 \p-extended TTF series: the prominent role of heteroatoms
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13190
_journal_paper_doi               10.1039/C8TC04730H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '2(C20 H16 S10),  2(P F6), 2 (C4 H8 O1)'
_chemical_formula_sum            'C48 H48 F12 O2 P2 S20'
_chemical_formula_weight         1588
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-05-12T10:15:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-04-03 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                104.200(4)
_cell_angle_beta                 90.154(4)
_cell_angle_gamma                111.727(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1850(6)
_cell_length_b                   13.7241(6)
_cell_length_c                   24.2742(11)
_cell_measurement_reflns_used    5689
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.069
_cell_measurement_theta_min      3.729
_cell_volume                     3039.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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      200.0(1)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22499
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         72.81
_diffrn_reflns_theta_min         3.6
_exptl_absorpt_coefficient_mu    7.771
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         11585
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                8320
_reflns_number_total             11585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc04730h2.cif
_cod_data_source_block           skc095b-200k
_cod_database_code               7237525