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_7237526
_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         '4(C20 H16 S10), 3(C H2 Cl2)'
_chemical_formula_sum            'C83 H70 Cl6 S40'
_chemical_formula_weight         2562.49
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-06-15T15:03:29-00:00
_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                90
_cell_angle_beta                 103.090(7)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   15.7820(10)
_cell_length_b                   7.6580(5)
_cell_length_c                   23.794(2)
_cell_measurement_reflns_used    14076
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.65
_cell_volume                     2801.0(4)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31885
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
The unit cell contains disordered dichloromethane molecules which were not
modelled but the corresponding density was taken into account using
SQUEEZE/PLATON procedure. The unit cell contains 2 holes with disordered solvent
and each hole of 222 A3 contains about 62 electrons which corresponds to about
1.5 dichloromethane molecules. The solvent composition (3 dichloromethane
molecules per unit cell) was included in the calculation of the empirical formula, formula weight, density, linear absorption coefficient and F(000).
;
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         6374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1127P)^2^+9.4394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2483
_reflns_number_gt                4209
_reflns_number_total             6374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc04730h2.cif
_cod_data_source_block           sads14
_cod_original_cell_volume        2801.0(3)
_cod_database_code               7237526