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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/7/71/40/7714062.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_7714062
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         'C14 H10 Cl4 O3 Te2'
_chemical_formula_sum            'C14 H10 Cl4 O3 Te2'
_chemical_formula_weight         623.22
_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                105.762(2)
_cell_angle_beta                 98.604(2)
_cell_angle_gamma                97.406(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9086(4)
_cell_length_b                   8.7710(5)
_cell_length_c                   14.0259(6)
_cell_measurement_reflns_used    24977
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     910.99(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.452
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            'fluorescent yellow'
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.141
_refine_diff_density_max         1.791
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0256
_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)+(0.0183P)²+3.1058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3725
_reflns_number_total             4208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02404k2.cif
_cod_data_source_block           mo_ld190114Te1
_cod_database_code               7714062
_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 0.706
;
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 0.89680(3) 0.38581(3) 0.22611(2) 0.01622(6) Uani 1 1 d . . . . .
Cl1 Cl 0.76882(13) 0.16824(11) 0.05820(7) 0.02647(14) Uani 1 1 d . . . . .
O1 O 0.6789(3) 0.3343(3) 0.26970(19) 0.0185(5) Uani 1 1 d . . . . .
C1 C 0.7839(4) 0.5457(4) 0.1568(2) 0.0145(6) Uani 1 1 d . . . . .
Te2 Te 0.55565(3) 0.11649(3) 0.24461(2) 0.01503(6) Uani 1 1 d . . . . .
Cl2 Cl 0.97956(13) 0.60558(11) 0.38380(7) 0.02647(14) Uani 1 1 d . . . . .
O2 O 1.1355(3) 0.5290(3) 0.1613(2) 0.0257(6) Uani 1 1 d . . . . .
C2 C 0.8916(4) 0.6394(4) 0.1148(2) 0.0162(6) Uani 1 1 d . . . . .
O3 O 0.3139(4) -0.1050(3) 0.2499(2) 0.0303(6) Uani 1 1 d . . . . .
Cl3 Cl 0.29497(12) 0.21973(12) 0.19234(7) 0.0271(2) Uani 1 1 d . . . . .
C3 C 0.8241(5) 0.7445(4) 0.0670(3) 0.0204(7) Uani 1 1 d . . . . .
H3 H 0.896937 0.808236 0.038984 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6493(5) 0.7555(4) 0.0607(3) 0.0212(7) Uani 1 1 d . . . . .
H4 H 0.601565 0.826200 0.027895 0.025 Uiso 1 1 calc R U . . .
Cl4 Cl 0.84716(12) 0.05818(13) 0.31610(8) 0.0292(2) Uani 1 1 d . . . . .
C5 C 0.5449(5) 0.6626(4) 0.1025(3) 0.0215(7) Uani 1 1 d . . . . .
H5 H 0.425573 0.671020 0.098117 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6102(5) 0.5573(4) 0.1508(3) 0.0185(7) Uani 1 1 d . . . . .
H6 H 0.536856 0.494480 0.179050 0.022 Uiso 1 1 calc R U . . .
C7 C 1.0718(5) 0.6208(4) 0.1198(3) 0.0206(7) Uani 1 1 d . . . . .
H7 H 1.143550 0.681912 0.089740 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5033(4) 0.1775(4) 0.3927(3) 0.0171(6) Uani 1 1 d . . . . .
C9 C 0.3622(5) 0.0815(5) 0.4105(3) 0.0216(7) Uani 1 1 d . . . . .
C10 C 0.3165(5) 0.1222(6) 0.5057(3) 0.0317(9) Uani 1 1 d . . . . .
H10 H 0.220083 0.059261 0.518337 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4120(6) 0.2537(6) 0.5807(3) 0.0338(9) Uani 1 1 d . . . . .
H11 H 0.381362 0.281421 0.645425 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5530(6) 0.3464(5) 0.5629(3) 0.0301(9) Uani 1 1 d . . . . .
H12 H 0.618262 0.436807 0.615571 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6000(5) 0.3077(5) 0.4675(3) 0.0233(7) Uani 1 1 d . . . . .
H13 H 0.696818 0.370638 0.455206 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2686(5) -0.0612(5) 0.3319(3) 0.0279(8) Uani 1 1 d . . . . .
H14 H 0.170035 -0.122330 0.343843 0.033 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'
Cl Cl 0.1484 0.1585 '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'
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
O1 Te1 C1 89.33(11) . . ?
O1 Te1 Cl2 86.61(8) . . ?
C1 Te1 Cl2 88.57(9) . . ?
O1 Te1 Cl1 87.74(8) . . ?
C1 Te1 Cl1 85.66(9) . . ?
Cl2 Te1 Cl1 171.97(3) . . ?
Te2 O1 Te1 123.95(13) . . ?
C6 C1 C2 120.2(3) . . ?
C6 C1 Te1 122.0(2) . . ?
C2 C1 Te1 117.7(2) . . ?
O1 Te2 C8 90.36(12) . . ?
O1 Te2 Cl3 85.59(8) . . ?
C8 Te2 Cl3 87.83(9) . . ?
O1 Te2 Cl4 85.59(8) . . ?
C8 Te2 Cl4 88.33(9) . . ?
Cl3 Te2 Cl4 170.35(4) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C7 120.9(3) . . ?
C1 C2 C7 118.8(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O2 C7 C2 122.6(3) . . ?
O2 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C13 C8 C9 121.3(3) . . ?
C13 C8 Te2 121.4(3) . . ?
C9 C8 Te2 117.3(3) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 C14 120.4(3) . . ?
C8 C9 C14 120.1(3) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 118.6(4) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
O3 C14 C9 121.4(3) . . ?
O3 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
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 O1 1.953(2) . ?
Te1 C1 2.125(3) . ?
Te1 Cl2 2.4416(10) . ?
Te1 Cl1 2.5612(10) . ?
O1 Te2 1.943(2) . ?
C1 C6 1.382(5) . ?
C1 C2 1.407(4) . ?
Te2 C8 2.117(3) . ?
Te2 Cl3 2.4490(9) . ?
Te2 Cl4 2.5442(10) . ?
O2 C7 1.230(5) . ?
C2 C3 1.393(5) . ?
C2 C7 1.448(5) . ?
O3 C14 1.232(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.369(5) . ?
C8 C9 1.404(5) . ?
C9 C10 1.400(5) . ?
C9 C14 1.448(6) . ?
C10 C11 1.374(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
