Chiral EDT-TTF precursors with one stereogenic centre: substituent size modulation of the conducting properties in the (R-EDT-TTF)2PF6 (R = Me or Et) series
Mroweh, Nabil; Auban-Senzier, Pascale; Vanthuyne, Nicolas; Canadell, Enric; Avarvari, Narcis; Journal of Materials Chemistry C 7 (2019) 12664–; doi:10.1039/C9TC04243A

data_7237981
_publ_section_title
;
 Chiral EDT-TTF precursors with one stereogenic centre: substituent size
 modulation of the conducting properties in the (R-EDT-TTF)2PF6 (R = Me or
 Et) series
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12664
_journal_paper_doi               10.1039/C9TC04243A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C18 H16 F6 P S12'
_chemical_formula_weight         762.00
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_audit_update_record
;
2019-07-01 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                93.626(3)
_cell_angle_beta                 90.268(4)
_cell_angle_gamma                113.096(4)
_cell_formula_units_Z            1
_cell_length_a                   6.7396(3)
_cell_length_b                   8.5079(3)
_cell_length_c                   13.4369(6)
_cell_measurement_reflns_used    7059
_cell_measurement_temperature    292.88(10)
_cell_measurement_theta_max      73.1920
_cell_measurement_theta_min      5.6500
_cell_volume                     706.93(6)
_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, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292.88(10)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source
'SuperNova(Cu) micro-focus sealed X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10658
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.38
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    9.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42185
_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    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             385
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+1.4072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                4983
_reflns_number_total             5168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9tc04243a2.cif
_cod_data_source_block           (S-1)PF6
_cod_original_cell_volume        706.93(5)
_cod_database_code               7237981