#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:22:16 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281462 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245939.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_7245939
loop_
_publ_author_name
'Chulanova, Elena A.'
'Radiush, Ekaterina A.'
'Balmohammadi, Yaser'
'Beckmann, Jens'
'Grabowsky, Simon'
'Zibarev, Andrey V.'
_publ_section_title
;
 New charge-transfer complexes of 1,2,5-chalcogenadiazoles with
 tetrathiafulvalenes
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              391
_journal_page_last               402
_journal_paper_doi               10.1039/D2CE01385A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C4 N4 Te), C10 H8 S8'
_chemical_formula_sum            'C18 H8 N8 S8 Te2'
_chemical_formula_weight         848.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                74.6450(10)
_cell_angle_beta                 85.362(2)
_cell_angle_gamma                69.6810(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5481(2)
_cell_length_b                   7.7702(2)
_cell_length_c                   12.5117(3)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.88
_cell_volume                     663.54(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            22597
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         2.878
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0767 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.8257.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0171P)²+0.5846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2981
_reflns_number_total             3302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01385a2.cif
_cod_data_source_block           chulanovae180118_0m
_cod_depositor_comments
'Adding full bibliography for 7245938--7245942.cif.'
_cod_database_code               7245939
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Te1 Te 0.48922(2) 1.26317(2) -0.02405(2) 0.00965(4) Uani 1 1 d . . . . .
S2 S 1.00004(7) 0.24556(7) 0.95515(4) 0.01103(10) Uani 1 1 d . . . . .
S1 S 0.92592(8) 0.64220(7) 0.82534(4) 0.01279(11) Uani 1 1 d . . . . .
S4 S 0.91599(8) 0.11182(7) 0.77274(4) 0.01480(11) Uani 1 1 d . . . . .
S3 S 0.82742(9) 0.58696(8) 0.61755(4) 0.01670(12) Uani 1 1 d . . . . .
N2 N 0.5367(2) 1.0220(2) 0.09707(14) 0.0109(3) Uani 1 1 d . . . . .
N1 N 0.5486(3) 1.3625(2) 0.09787(14) 0.0111(3) Uani 1 1 d . . . . .
C5 C 0.9835(3) 0.4773(3) 0.95419(17) 0.0105(4) Uani 1 1 d . . . . .
C2 C 0.5787(3) 1.0461(3) 0.18981(17) 0.0104(4) Uani 1 1 d . . . . .
C1 C 0.5893(3) 1.2292(3) 0.18946(17) 0.0111(4) Uani 1 1 d . . . . .
C7 C 0.9322(3) 0.3037(3) 0.81492(16) 0.0110(4) Uani 1 1 d . . . . .
N3 N 0.7052(3) 1.2727(3) 0.36637(17) 0.0245(5) Uani 1 1 d . . . . .
C6 C 0.8995(3) 0.4832(3) 0.75609(17) 0.0118(4) Uani 1 1 d . . . . .
C3 C 0.6503(3) 1.2578(3) 0.28807(18) 0.0142(4) Uani 1 1 d . . . . .
N4 N 0.6365(3) 0.7730(3) 0.36871(17) 0.0255(5) Uani 1 1 d . . . . .
C4 C 0.6128(3) 0.8926(3) 0.28938(18) 0.0150(4) Uani 1 1 d . . . . .
C9 C 0.8881(3) 0.2100(3) 0.62395(17) 0.0158(4) Uani 1 1 d . . . . .
H9A H 1.011966 0.212241 0.592083 0.019 Uiso 1 1 calc R U . . .
H9B H 0.848203 0.125965 0.591432 0.019 Uiso 1 1 calc R U . . .
C8 C 0.7446(3) 0.4096(3) 0.59144(18) 0.0165(4) Uani 1 1 d . . . . .
H8A H 0.627113 0.412017 0.633349 0.020 Uiso 1 1 calc R U . . .
H8B H 0.713549 0.442119 0.511582 0.020 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 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
N2 Te1 N1 83.20(7) . . ?
C5 S2 C7 94.84(10) . . ?
C5 S1 C6 95.38(9) . . ?
C7 S4 C9 100.93(10) . . ?
C6 S3 C8 99.92(10) . . ?
C2 N2 Te1 110.29(13) . . ?
C1 N1 Te1 110.07(13) . . ?
S1 C5 S2 114.94(11) . . ?
C5 C5 S2 122.2(2) 2_767 . ?
C5 C5 S1 122.8(2) 2_767 . ?
N2 C2 C1 118.17(18) . . ?
N2 C2 C4 119.92(18) . . ?
C4 C2 C1 121.91(18) . . ?
N1 C1 C2 118.21(18) . . ?
N1 C1 C3 121.61(18) . . ?
C3 C1 C2 120.14(18) . . ?
S4 C7 S2 113.47(11) . . ?
C6 C7 S2 117.49(15) . . ?
C6 C7 S4 129.04(16) . . ?
S3 C6 S1 113.80(12) . . ?
C7 C6 S1 117.25(16) . . ?
C7 C6 S3 128.94(16) . . ?
N3 C3 C1 176.8(2) . . ?
N4 C4 C2 178.7(3) . . ?
S4 C9 H9A 108.9 . . ?
S4 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C8 C9 S4 113.29(15) . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
S3 C8 H8A 108.9 . . ?
S3 C8 H8B 108.9 . . ?
C9 C8 S3 113.16(15) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
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
Te1 N2 2.0134(17) . ?
Te1 N1 2.0243(17) . ?
S2 C5 1.758(2) . ?
S2 C7 1.763(2) . ?
S1 C5 1.750(2) . ?
S1 C6 1.756(2) . ?
S4 C7 1.752(2) . ?
S4 C9 1.814(2) . ?
S3 C6 1.749(2) . ?
S3 C8 1.808(2) . ?
N2 C2 1.303(3) . ?
N1 C1 1.299(3) . ?
C5 C5 1.350(4) 2_767 ?
C2 C1 1.451(3) . ?
C2 C4 1.447(3) . ?
C1 C3 1.447(3) . ?
C7 C6 1.340(3) . ?
N3 C3 1.141(3) . ?
N4 C4 1.143(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.521(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 N2 C2 C1 -1.7(2) . . . . ?
Te1 N2 C2 C4 178.08(16) . . . . ?
Te1 N1 C1 C2 -2.2(2) . . . . ?
Te1 N1 C1 C3 175.56(16) . . . . ?
S2 C7 C6 S1 -0.5(3) . . . . ?
S2 C7 C6 S3 -178.91(13) . . . . ?
S4 C7 C6 S1 179.08(13) . . . . ?
S4 C7 C6 S3 0.7(3) . . . . ?
S4 C9 C8 S3 72.21(19) . . . . ?
N2 C2 C1 N1 2.8(3) . . . . ?
N2 C2 C1 C3 -175.0(2) . . . . ?
C5 S2 C7 S4 -177.44(12) . . . . ?
C5 S2 C7 C6 2.2(2) . . . . ?
C5 S1 C6 S3 177.15(12) . . . . ?
C5 S1 C6 C7 -1.5(2) . . . . ?
C7 S2 C5 S1 -3.15(14) . . . . ?
C7 S2 C5 C5 178.1(3) . . . 2_767 ?
C7 S4 C9 C8 -45.82(18) . . . . ?
C6 S1 C5 S2 2.97(14) . . . . ?
C6 S1 C5 C5 -178.3(3) . . . 2_767 ?
C6 S3 C8 C9 -51.49(18) . . . . ?
C4 C2 C1 N1 -177.0(2) . . . . ?
C4 C2 C1 C3 5.2(3) . . . . ?
C9 S4 C7 S2 -170.02(12) . . . . ?
C9 S4 C7 C6 10.4(2) . . . . ?
C8 S3 C6 S1 -162.36(13) . . . . ?
C8 S3 C6 C7 16.1(2) . . . . ?
