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#$Date: 2022-08-17 01:28:24 +0300 (Wed, 17 Aug 2022) $
#$Revision: 277262 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/53/7245322.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_7245322
loop_
_publ_author_name
'Mroweh, Nabil'
'Cauchy, Thomas'
'Vanthuyne, Nicolas'
'Avarvari, Narcis'
_publ_section_title
;
 Chiral diethyl-EDT-TTF and tetraethyl-BEDT-TTF: synthesis, structural
 characterization, radical cation salt and charge transfer complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00857B
_journal_year                    2022
_chemical_formula_sum            'C9 H12 S4'
_chemical_formula_weight         248.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.272(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1944(3)
_cell_length_b                   11.0828(5)
_cell_length_c                   16.5640(9)
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    294.73(10)
_cell_measurement_theta_max      71.7080
_cell_measurement_theta_min      4.7640
_cell_volume                     1136.25(10)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4430
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.804
_diffrn_reflns_theta_min         4.802
_exptl_absorpt_coefficient_mu    7.286
_exptl_crystal_colour            Plates
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       Black
_exptl_crystal_F_000             520
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0580P)²+2.8222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1892
_reflns_number_total             2169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00857b3.cif
_cod_data_source_block           shelx_CCDC6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245322
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.75829(18) 0.02301(11) 0.41437(8) 0.0598(4) Uani 1 1 d . . . . .
S4 S 0.4170(2) 0.31750(17) 0.29756(12) 0.1045(7) Uani 1 1 d . . . . .
S2 S 0.35272(19) 0.15689(12) 0.43842(8) 0.0670(4) Uani 1 1 d . . . . .
S3 S 0.8712(3) 0.15440(19) 0.26993(11) 0.1147(8) Uani 1 1 d . . . . .
C2 C 0.6849(7) 0.1334(4) 0.3442(3) 0.0519(10) Uani 1 1 d . . . . .
C1 C 0.5013(7) 0.1937(4) 0.3551(3) 0.0545(11) Uani 1 1 d . . . . .
C4 C 0.8183(8) 0.3058(5) 0.2294(3) 0.0644(13) Uani 1 1 d . . . . .
H4 H 0.959882 0.344980 0.228005 0.077 Uiso 1 1 calc R U . . .
C3 C 0.5222(7) 0.0371(4) 0.4693(3) 0.0485(9) Uani 1 1 d . . . . .
C5 C 0.6847(8) 0.3849(5) 0.2826(4) 0.0744(16) Uani 1 1 d . . . . .
H5 H 0.657592 0.459460 0.252018 0.089 Uiso 1 1 calc R U . . .
C7 C 0.7994(11) 0.4229(6) 0.3616(4) 0.0849(18) Uani 1 1 d . . . . .
H7A H 0.821870 0.351853 0.395068 0.102 Uiso 1 1 calc R U . . .
H7B H 0.940554 0.454616 0.349617 0.102 Uiso 1 1 calc R U . . .
C6 C 0.7356(13) 0.2990(7) 0.1418(4) 0.105(2) Uani 1 1 d . . . . .
H6A H 0.591912 0.264038 0.140535 0.126 Uiso 1 1 calc R U . . .
H6B H 0.722013 0.380612 0.120993 0.126 Uiso 1 1 calc R U . . .
C8 C 0.8703(17) 0.2284(8) 0.0862(4) 0.126(3) Uani 1 1 d . . . . .
H8A H 1.019565 0.249522 0.095438 0.189 Uiso 1 1 calc R U . . .
H8B H 0.826752 0.246429 0.031244 0.189 Uiso 1 1 calc R U . . .
H8C H 0.851536 0.143784 0.096070 0.189 Uiso 1 1 calc R U . . .
C9 C 0.6815(17) 0.5165(10) 0.4097(6) 0.154(4) Uani 1 1 d . . . . .
H9A H 0.664151 0.588878 0.378209 0.232 Uiso 1 1 calc R U . . .
H9B H 0.763438 0.534062 0.458647 0.232 Uiso 1 1 calc R U . . .
H9C H 0.541992 0.485972 0.422580 0.232 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C3 94.7(2) . . ?
C1 S4 C5 98.1(2) . . ?
C1 S2 C3 94.6(2) . . ?
C2 S3 C4 105.6(2) . . ?
C1 C2 S1 117.6(3) . . ?
C1 C2 S3 128.4(3) . . ?
S1 C2 S3 113.9(2) . . ?
C2 C1 S2 118.0(3) . . ?
C2 C1 S4 124.0(3) . . ?
S2 C1 S4 117.6(3) . . ?
C5 C4 C6 114.4(5) . . ?
C5 C4 S3 114.3(3) . . ?
C6 C4 S3 110.7(5) . . ?
C3 C3 S2 123.0(4) 3_656 . ?
C3 C3 S1 122.4(5) 3_656 . ?
S2 C3 S1 114.6(2) . . ?
C4 C5 C7 114.4(4) . . ?
C4 C5 S4 111.1(4) . . ?
C7 C5 S4 112.8(4) . . ?
C9 C7 C5 115.0(7) . . ?
C8 C6 C4 116.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.735(4) . ?
S1 C3 1.760(4) . ?
S4 C1 1.739(4) . ?
S4 C5 1.844(5) . ?
S2 C1 1.737(4) . ?
S2 C3 1.756(4) . ?
S3 C2 1.736(4) . ?
S3 C4 1.832(5) . ?
C2 C1 1.338(6) . ?
C4 C5 1.513(8) . ?
C4 C6 1.522(8) . ?
C3 C3 1.345(8) 3_656 ?
C5 C7 1.524(9) . ?
C7 C9 1.513(10) . ?
C6 C8 1.489(11) . ?
