#------------------------------------------------------------------------------
#$Date: 2019-11-24 17:24:19 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/79/7237980.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7237980
loop_
_publ_author_name
'Mroweh, Nabil'
'Auban-Senzier, Pascale'
'Vanthuyne, Nicolas'
'Canadell, Enric'
'Avarvari, Narcis'
_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_absolute_configuration syn
_chemical_formula_sum            'C10 H10 S6'
_chemical_formula_weight         322.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2240(2)
_cell_length_b                   12.4006(3)
_cell_length_c                   13.2719(3)
_cell_measurement_reflns_used    2737
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9320
_cell_measurement_theta_min      6.3190
_cell_volume                     1353.50(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3373
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.60
_diffrn_reflns_theta_min         4.88
_exptl_absorpt_coefficient_mu    9.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76788
_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            orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             664
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0352P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                2218
_reflns_number_total             2290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9tc04243a2.cif
_cod_data_source_block           (S-2)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'Syn' was changed
to 'syn' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7237980
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S3 S 0.08793(7) 0.88395(4) 0.94106(4) 0.03208(12) Uani 1 1 d .
S1 S 0.15918(7) 0.76401(4) 1.15874(4) 0.03617(13) Uani 1 1 d .
S2 S 0.13692(6) 0.97654(5) 1.25886(4) 0.03699(13) Uani 1 1 d .
S5 S -0.09419(7) 0.95984(4) 0.76214(4) 0.03809(13) Uani 1 1 d .
S4 S 0.07830(7) 1.09178(4) 1.04625(4) 0.03419(12) Uani 1 1 d .
S6 S -0.11223(8) 1.20561(4) 0.89257(6) 0.04828(16) Uani 1 1 d .
C4 C 0.1017(2) 0.95146(16) 1.05680(16) 0.0294(4) Uani 1 1 d .
C3 C 0.1276(2) 0.90363(16) 1.14567(16) 0.0291(4) Uani 1 1 d .
C6 C -0.0249(3) 1.08399(16) 0.93012(18) 0.0322(4) Uani 1 1 d .
C5 C -0.0196(3) 0.98953(15) 0.88183(18) 0.0309(4) Uani 1 1 d .
C8 C -0.1990(3) 1.17100(18) 0.77102(19) 0.0381(5) Uani 1 1 d .
H5A H -0.3049 1.1387 0.7822 0.046 Uiso 1 1 calc R
H5B H -0.2158 1.2371 0.7333 0.046 Uiso 1 1 calc R
C2 C 0.1457(3) 0.8624(2) 1.33511(17) 0.0437(5) Uani 1 1 d .
H12 H 0.1437 0.8681 1.4050 0.052 Uiso 1 1 calc R
C7 C -0.0993(2) 1.09467(16) 0.70668(18) 0.0331(4) Uani 1 1 d .
H6 H 0.0119 1.1223 0.7006 0.040 Uiso 1 1 calc R
C9 C -0.1732(3) 1.08227(18) 0.60188(19) 0.0383(5) Uani 1 1 d .
H15A H -0.2780 1.0470 0.6083 0.046 Uiso 1 1 calc R
H15B H -0.1921 1.1535 0.5740 0.046 Uiso 1 1 calc R
C10 C -0.0694(3) 1.0182(2) 0.5280(2) 0.0495(6) Uani 1 1 d .
H16A H -0.1222 1.0162 0.4636 0.074 Uiso 1 1 calc R
H16B H -0.0554 0.9461 0.5527 0.074 Uiso 1 1 calc R
H16C H 0.0350 1.0521 0.5213 0.074 Uiso 1 1 calc R
C1 C 0.1553(3) 0.7673(2) 1.29043(18) 0.0410(5) Uani 1 1 d .
H13 H 0.1598 0.7040 1.3279 0.049 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S3 0.0441(3) 0.02238(19) 0.0298(2) -0.00090(17) 0.0007(2) 0.0071(2)
S1 0.0423(3) 0.0310(2) 0.0352(3) 0.00205(19) 0.0029(2) 0.0052(2)
S2 0.0356(3) 0.0417(3) 0.0337(2) -0.0088(2) -0.0029(2) -0.0007(2)
S5 0.0488(3) 0.0229(2) 0.0425(3) 0.00208(19) -0.0131(2) -0.0020(2)
S4 0.0420(2) 0.0228(2) 0.0378(2) -0.00453(18) 0.0029(2) -0.00388(19)
S6 0.0584(4) 0.0233(2) 0.0631(4) -0.0049(2) -0.0098(3) 0.0132(2)
C4 0.0268(9) 0.0276(8) 0.0337(10) -0.0054(8) 0.0038(8) -0.0019(7)
C3 0.0226(9) 0.0307(9) 0.0341(9) -0.0033(8) 0.0028(7) -0.0003(7)
C6 0.0320(9) 0.0241(8) 0.0404(11) -0.0008(8) 0.0018(8) 0.0011(7)
C5 0.0319(9) 0.0211(8) 0.0397(11) 0.0012(8) -0.0017(8) 0.0021(7)
C8 0.0308(10) 0.0319(10) 0.0516(13) 0.0099(9) -0.0010(10) 0.0053(8)
C2 0.0347(11) 0.0646(15) 0.0319(10) 0.0021(11) 0.0015(9) 0.0123(10)
C7 0.0247(9) 0.0263(9) 0.0483(11) 0.0064(8) -0.0032(8) -0.0009(7)
C9 0.0312(10) 0.0343(10) 0.0496(13) 0.0113(10) -0.0048(10) -0.0009(8)
C10 0.0430(13) 0.0610(15) 0.0445(13) 0.0035(12) -0.0015(11) 0.0041(12)
C1 0.0357(11) 0.0510(13) 0.0363(11) 0.0110(10) 0.0053(9) 0.0113(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C4 S3 C5 93.92(10)
C1 S1 C3 94.18(11)
C2 S2 C3 94.62(11)
C5 S5 C7 100.49(10)
C4 S4 C6 93.91(9)
C6 S6 C8 102.20(10)
C3 C4 S3 124.84(15)
C3 C4 S4 121.82(16)
S3 C4 S4 113.34(12)
C4 C3 S2 122.24(16)
C4 C3 S1 123.16(16)
S2 C3 S1 114.59(12)
C5 C6 S6 129.41(18)
C5 C6 S4 116.87(17)
S6 C6 S4 113.64(12)
C6 C5 S5 127.68(17)
C6 C5 S3 116.95(18)
S5 C5 S3 115.20(11)
C7 C8 S6 115.85(15)
C1 C2 S2 117.82(18)
C8 C7 C9 111.18(18)
C8 C7 S5 110.92(16)
C9 C7 S5 106.51(14)
C10 C9 C7 114.56(19)
C2 C1 S1 118.05(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S3 C4 1.753(2)
S3 C5 1.765(2)
S1 C1 1.748(3)
S1 C3 1.759(2)
S2 C2 1.741(3)
S2 C3 1.755(2)
S5 C5 1.742(2)
S5 C7 1.827(2)
S4 C4 1.756(2)
S4 C6 1.762(2)
S6 C6 1.743(2)
S6 C8 1.815(3)
C4 C3 1.337(3)
C6 C5 1.336(3)
C8 C7 1.515(3)
C2 C1 1.322(4)
C7 C9 1.526(3)
C9 C10 1.523(4)
