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#$Date: 2023-09-29 02:02:20 +0300 (Fri, 29 Sep 2023) $
#$Revision: 286600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714061.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_7714061
loop_
_publ_author_name
'Hejda, Martin'
'Doležal, Lukáš'
'Blahut, Jan'
'Hupf, Emanuel'
'Tydlitat, Jiri'
'Jambor, Roman'
'R°užička, Aleš'
'Beckmann, Jens'
'Dostál, Libor'
_publ_section_title
;
 N-Coordinated Tellurenium(II) and Telluronium(IV) cations: Synthesis,
 Structure and Hydrolysis.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02404K
_journal_year                    2023
_chemical_formula_moiety         'C12 H14 Cl2 F3 N O3 S Te'
_chemical_formula_sum            'C12 H14 Cl2 F3 N O3 S Te'
_chemical_formula_weight         507.80
_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
_audit_creation_method           'APEX3 v2016.5-0'
_audit_update_record
;
2023-04-08 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                114.602(3)
_cell_angle_beta                 96.732(3)
_cell_angle_gamma                106.032(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7695(6)
_cell_length_b                   10.5500(8)
_cell_length_c                   10.9648(8)
_cell_measurement_reflns_used    25099
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     854.61(11)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25095
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.604
_diffrn_reflns_theta_min         2.507
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_refine_diff_density_max         0.582
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0276P)²+0.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3629
_reflns_number_total             3954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02404k2.cif
_cod_data_source_block           mo_ld181204Te1
_cod_database_code               7714061
_shelx_shelxl_version_number     2016/6
_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.
;
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.569
;
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 0.61359(2) 0.72390(2) 0.26963(2) 0.01389(5) Uani 1 1 d . . . . .
Cl1 Cl 0.35400(7) 0.67366(7) 0.33527(6) 0.02431(12) Uani 1 1 d . . . . .
S1 S 0.65010(7) 0.34468(6) 0.09872(6) 0.01804(11) Uani 1 1 d . . . . .
F1 F 0.6491(2) 0.3125(2) 0.32189(16) 0.0397(4) Uani 1 1 d . . . . .
O1 O 0.5619(2) 0.44780(19) 0.1486(2) 0.0291(4) Uani 1 1 d . . . . .
N1 N 0.8815(2) 0.7762(2) 0.2530(2) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.7358(3) 0.7029(2) 0.4341(2) 0.0160(4) Uani 1 1 d . . . . .
F2 F 0.6654(2) 0.1269(2) 0.1474(2) 0.0447(4) Uani 1 1 d . . . . .
O2 O 0.8257(2) 0.4135(2) 0.1497(2) 0.0284(4) Uani 1 1 d . . . . .
Cl2 Cl 0.67636(8) 0.98019(6) 0.40357(7) 0.02631(13) Uani 1 1 d . . . . .
C2 C 0.8978(3) 0.7125(2) 0.4346(2) 0.0173(4) Uani 1 1 d . . . . .
F3 F 0.4344(2) 0.1605(2) 0.15179(19) 0.0413(4) Uani 1 1 d . . . . .
O3 O 0.5846(2) 0.2411(2) -0.04651(18) 0.0286(4) Uani 1 1 d . . . . .
C3 C 0.9872(3) 0.6875(3) 0.5306(2) 0.0218(5) Uani 1 1 d . . . . .
H3 H 1.096590 0.691107 0.530285 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9160(3) 0.6574(3) 0.6263(2) 0.0240(5) Uani 1 1 d . . . . .
H4 H 0.976518 0.640056 0.691645 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7575(3) 0.6526(3) 0.6271(2) 0.0247(5) Uani 1 1 d . . . . .
H5 H 0.710898 0.634594 0.694962 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6643(3) 0.6737(3) 0.5297(2) 0.0212(5) Uani 1 1 d . . . . .
H6 H 0.554179 0.668013 0.529313 0.025 Uiso 1 1 calc R U . . .
C7 C 0.9672(3) 0.7485(2) 0.3340(2) 0.0180(4) Uani 1 1 d . . . . .
H7 H 1.075342 0.751446 0.328744 0.022 Uiso 1 1 calc R U . . .
C8 C 0.9371(3) 0.8065(3) 0.1399(2) 0.0189(4) Uani 1 1 d . . . . .
C9 C 1.1237(3) 0.8707(4) 0.1758(3) 0.0345(6) Uani 1 1 d . . . . .
H9A H 1.168031 0.795486 0.177408 0.052 Uiso 1 1 calc R U . . .
H9B H 1.165934 0.959219 0.267504 0.052 Uiso 1 1 calc R U . . .
H9C H 1.157589 0.898623 0.105698 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8656(4) 0.6583(3) 0.0065(3) 0.0311(6) Uani 1 1 d . . . . .
H10A H 0.899583 0.672608 -0.070344 0.047 Uiso 1 1 calc R U . . .
H10B H 0.745242 0.621607 -0.014579 0.047 Uiso 1 1 calc R U . . .
H10C H 0.906069 0.585283 0.018394 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8656(3) 0.9185(3) 0.1282(3) 0.0289(6) Uani 1 1 d . . . . .
H11A H 0.895140 0.937844 0.052470 0.043 Uiso 1 1 calc R U . . .
H11B H 0.910088 1.012075 0.215889 0.043 Uiso 1 1 calc R U . . .
H11C H 0.745461 0.877619 0.108658 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5958(3) 0.2289(3) 0.1838(3) 0.0247(5) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
C1 Te1 N1 76.42(8) . . ?
C1 Te1 Cl2 93.76(6) . . ?
N1 Te1 Cl2 88.37(5) . . ?
C1 Te1 Cl1 91.68(6) . . ?
N1 Te1 Cl1 167.83(5) . . ?
Cl2 Te1 Cl1 89.89(2) . . ?
C1 Te1 O1 79.94(7) . . ?
N1 Te1 O1 90.30(6) . . ?
Cl2 Te1 O1 173.70(4) . . ?
Cl1 Te1 O1 90.12(5) . . ?
O3 S1 O2 116.89(11) . . ?
O3 S1 O1 112.83(11) . . ?
O2 S1 O1 114.42(11) . . ?
O3 S1 C12 103.86(11) . . ?
O2 S1 C12 103.73(11) . . ?
O1 S1 C12 102.91(11) . . ?
S1 O1 Te1 140.60(11) . . ?
C7 N1 C8 123.88(19) . . ?
C7 N1 Te1 111.23(15) . . ?
C8 N1 Te1 123.67(13) . . ?
C6 C1 C2 121.2(2) . . ?
C6 C1 Te1 124.91(17) . . ?
C2 C1 Te1 113.83(15) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C7 122.4(2) . . ?
C1 C2 C7 118.26(19) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.4(2) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N1 C7 C2 119.3(2) . . ?
N1 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
N1 C8 C9 110.53(19) . . ?
N1 C8 C10 106.61(18) . . ?
C9 C8 C10 111.8(2) . . ?
N1 C8 C11 107.05(18) . . ?
C9 C8 C11 110.2(2) . . ?
C10 C8 C11 110.5(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F2 C12 F3 108.8(2) . . ?
F2 C12 F1 107.8(2) . . ?
F3 C12 F1 107.7(2) . . ?
F2 C12 S1 110.41(17) . . ?
F3 C12 S1 111.70(17) . . ?
F1 C12 S1 110.36(17) . . ?
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 C1 2.112(2) . ?
Te1 N1 2.3080(18) . ?
Te1 Cl2 2.3351(6) . ?
Te1 Cl1 2.4529(6) . ?
Te1 O1 2.5225(17) . ?
S1 O3 1.4318(18) . ?
S1 O2 1.4333(18) . ?
S1 O1 1.4658(17) . ?
S1 C12 1.822(2) . ?
F1 C12 1.336(3) . ?
N1 C7 1.272(3) . ?
N1 C8 1.505(3) . ?
C1 C6 1.380(3) . ?
C1 C2 1.395(3) . ?
F2 C12 1.324(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.452(3) . ?
F3 C12 1.325(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.519(3) . ?
C8 C10 1.522(3) . ?
C8 C11 1.524(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
