#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/17/7021708.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_7021708
loop_
_publ_author_name
'Beckmann, Jens'
'Bolsinger, Jens'
'Duthie, Andrew'
'Finke, Pamela'
_publ_section_title
;
 Diarylhalotelluronium(iv) cations [(8-Me2NC10H6)2TeX](+) (X = Cl, Br, I)
 stabilized by intramolecularly coordinating N-donor substituents.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12193
_journal_page_last               12202
_journal_paper_doi               10.1039/c3dt51011e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C48 H48 Br3 F6 N4 P Te2'
_chemical_formula_weight         1320.80
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.84(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.915(18)
_cell_length_b                   9.941(7)
_cell_length_c                   16.361(13)
_cell_measurement_temperature    150
_cell_volume                     2419(4)
_computing_cell_refinement       'X-Area (Stoe, 2004)'
_computing_data_collection       'X-Area (Stoe, 2004)'
_computing_data_reduction        'X-Area (Stoe, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1546
_diffrn_reflns_av_sigmaI/netI    0.1733
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18185
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    3.778
_exptl_absorpt_correction_T_max  0.6800
_exptl_absorpt_correction_T_min  0.3470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                2951
_reflns_number_total             6501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51011e.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 2 / c'
_cod_database_code               7021708
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C26 C 0.0791(6) 0.7264(9) 0.0788(7) 0.055(2) Uani 1 1 d .
H26 H 0.0540 0.8036 0.0927 0.066 Uiso 1 1 calc R
C2 C 0.1476(6) 0.0656(9) 0.0323(6) 0.055(2) Uani 1 1 d .
H2A H 0.1215 0.1126 0.0688 0.083 Uiso 1 1 calc R
H2B H 0.1253 -0.0250 0.0233 0.083 Uiso 1 1 calc R
H2C H 0.1317 0.1106 -0.0230 0.083 Uiso 1 1 calc R
C27 C 0.1433(7) 0.6516(8) 0.1453(6) 0.053(2) Uani 1 1 d .
H27 H 0.1601 0.6802 0.2030 0.063 Uiso 1 1 calc R
Te1 Te 0.31764(4) 0.29105(5) 0.10097(3) 0.03625(14) Uani 1 1 d .
Br2 Br 0.5000 0.17313(13) 0.2500 0.0536(3) Uani 1 2 d S
Br1 Br 0.40529(7) 0.51160(9) 0.10699(6) 0.0589(3) Uani 1 1 d .
C10 C 0.3611(5) 0.2045(8) 0.0035(4) 0.0387(17) Uani 1 1 d .
N1 N 0.2456(4) 0.0637(6) 0.0749(4) 0.0392(15) Uani 1 1 d .
C29 C 0.1587(5) 0.4938(8) 0.0369(5) 0.0379(18) Uani 1 1 d .
C11 C 0.4122(6) 0.2717(9) -0.0354(5) 0.050(2) Uani 1 1 d .
H11 H 0.4247 0.3625 -0.0236 0.060 Uiso 1 1 calc R
C14 C 0.3780(5) -0.0007(8) -0.0727(4) 0.0383(18) Uani 1 1 d .
C20 C 0.1995(5) 0.3828(8) 0.0109(5) 0.0374(17) Uani 1 1 d .
C12 C 0.4457(6) 0.2049(10) -0.0929(5) 0.052(2) Uani 1 1 d .
H12 H 0.4797 0.2525 -0.1189 0.062 Uiso 1 1 calc R
C24 C 0.0917(5) 0.5686(8) -0.0292(5) 0.0403(18) Uani 1 1 d .
C18 C 0.2869(5) -0.0077(8) 0.0207(4) 0.0369(17) Uani 1 1 d .
C15 C 0.3610(6) -0.1404(9) -0.0888(5) 0.050(2) Uani 1 1 d .
H15 H 0.3852 -0.1859 -0.1249 0.060 Uiso 1 1 calc R
C22 C 0.1017(6) 0.4138(9) -0.1389(5) 0.048(2) Uani 1 1 d .
H22 H 0.0811 0.3840 -0.1966 0.058 Uiso 1 1 calc R
C19 C 0.3402(5) 0.0657(7) -0.0154(4) 0.0358(17) Uani 1 1 d .
N2 N 0.2419(5) 0.4522(7) 0.1912(4) 0.0503(18) Uani 1 1 d .
C16 C 0.3099(6) -0.2074(9) -0.0519(5) 0.053(2) Uani 1 1 d .
H16 H 0.2999 -0.2990 -0.0627 0.063 Uiso 1 1 calc R
C21 C 0.1693(6) 0.3452(8) -0.0755(5) 0.0406(19) Uani 1 1 d .
H21 H 0.1953 0.2710 -0.0919 0.049 Uiso 1 1 calc R
C28 C 0.1813(6) 0.5380(8) 0.1266(5) 0.044(2) Uani 1 1 d .
C4 C 0.1928(7) 0.3463(9) 0.2209(5) 0.057(2) Uani 1 1 d .
H4A H 0.2352 0.2908 0.2642 0.085 Uiso 1 1 calc R
H4B H 0.1585 0.2918 0.1719 0.085 Uiso 1 1 calc R
H4C H 0.1530 0.3881 0.2457 0.085 Uiso 1 1 calc R
C13 C 0.4297(6) 0.0741(9) -0.1110(5) 0.046(2) Uani 1 1 d .
H13 H 0.4530 0.0321 -0.1491 0.055 Uiso 1 1 calc R
C25 C 0.0542(6) 0.6854(8) -0.0053(7) 0.052(2) Uani 1 1 d .
H25 H 0.0115 0.7348 -0.0487 0.063 Uiso 1 1 calc R
C23 C 0.0650(6) 0.5267(9) -0.1160(6) 0.051(2) Uani 1 1 d .
H23 H 0.0217 0.5758 -0.1592 0.061 Uiso 1 1 calc R
C17 C 0.2715(7) -0.1427(8) 0.0023(5) 0.054(2) Uani 1 1 d .
H17 H 0.2355 -0.1909 0.0259 0.065 Uiso 1 1 calc R
C1 C 0.2719(7) 0.0033(9) 0.1635(5) 0.054(2) Uani 1 1 d .
H1A H 0.2436 0.0520 0.1975 0.082 Uiso 1 1 calc R
H1B H 0.3360 0.0079 0.1918 0.082 Uiso 1 1 calc R
H1C H 0.2530 -0.0890 0.1586 0.082 Uiso 1 1 calc R
C3 C 0.3051(7) 0.5222(11) 0.2675(6) 0.072(3) Uani 1 1 d .
H3A H 0.3429 0.4575 0.3073 0.107 Uiso 1 1 calc R
H3B H 0.2720 0.5721 0.2963 0.107 Uiso 1 1 calc R
H3C H 0.3416 0.5828 0.2486 0.107 Uiso 1 1 calc R
P1 P 0.0000 0.9692(4) 0.7500 0.0624(10) Uani 1 2 d S
F3 F -0.0177(7) 0.9704(9) 0.8386(5) 0.151(4) Uani 1 1 d .
F1 F -0.0675(10) 1.0786(14) 0.7132(8) 0.249(8) Uani 1 1 d .
F2 F -0.0720(10) 0.8691(15) 0.7135(9) 0.260(8) 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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C25 C26 C27 119.7(8) . .
C28 C27 C26 121.3(8) . .
C10 Te1 C20 95.5(3) . .
C10 Te1 N1 76.1(3) . .
C20 Te1 N1 91.8(3) . .
C10 Te1 Br1 93.2(2) . .
C20 Te1 Br1 89.7(2) . .
N1 Te1 Br1 169.30(14) . .
C11 C10 C19 120.0(7) . .
C11 C10 Te1 123.7(6) . .
C19 C10 Te1 116.1(5) . .
C18 N1 C2 110.5(6) . .
C18 N1 C1 111.4(6) . .
C2 N1 C1 110.6(6) . .
C18 N1 Te1 105.3(4) . .
C2 N1 Te1 114.5(5) . .
C1 N1 Te1 104.2(5) . .
C20 C29 C24 118.4(7) . .
C20 C29 C28 124.3(7) . .
C24 C29 C28 117.3(7) . .
C10 C11 C12 120.7(8) . .
C13 C14 C15 122.4(8) . .
C13 C14 C19 119.5(7) . .
C15 C14 C19 118.1(7) . .
C21 C20 C29 119.4(7) . .
C21 C20 Te1 119.5(6) . .
C29 C20 Te1 120.6(5) . .
C13 C12 C11 121.4(8) . .
C23 C24 C25 121.2(8) . .
C23 C24 C29 119.4(8) . .
C25 C24 C29 119.4(7) . .
C17 C18 C19 120.1(8) . .
C17 C18 N1 121.5(7) . .
C19 C18 N1 118.3(7) . .
C16 C15 C14 120.4(8) . .
C23 C22 C21 119.4(7) . .
C18 C19 C10 122.8(7) . .
C18 C19 C14 119.5(7) . .
C10 C19 C14 117.7(7) . .
C28 N2 C3 115.0(7) . .
C28 N2 C4 111.6(7) . .
C3 N2 C4 109.7(7) . .
C15 C16 C17 121.7(9) . .
C20 C21 C22 122.2(7) . .
C27 C28 N2 124.2(8) . .
C27 C28 C29 120.5(8) . .
N2 C28 C29 115.2(7) . .
C12 C13 C14 120.5(8) . .
C26 C25 C24 121.7(9) . .
C22 C23 C24 121.0(8) . .
C18 C17 C16 120.2(8) . .
F2 P1 F2 95.1(15) . 2_556
F2 P1 F1 175.5(11) . 2_556
F2 P1 F1 89.1(9) 2_556 2_556
F2 P1 F1 89.1(9) . .
F2 P1 F1 175.5(11) 2_556 .
F1 P1 F1 86.7(14) 2_556 .
F2 P1 F3 90.0(6) . 2_556
F2 P1 F3 90.5(6) 2_556 2_556
F1 P1 F3 91.6(6) 2_556 2_556
F1 P1 F3 87.8(6) . 2_556
F2 P1 F3 90.5(6) . .
F2 P1 F3 90.0(6) 2_556 .
F1 P1 F3 87.8(6) 2_556 .
F1 P1 F3 91.6(6) . .
F3 P1 F3 179.2(8) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C26 C25 1.352(13) .
C26 C27 1.410(13) .
C2 N1 1.465(11) .
C27 C28 1.367(11) .
Te1 C10 2.132(7) .
Te1 C20 2.137(8) .
Te1 N1 2.502(6) .
Te1 Br1 2.5817(18) .
C10 C11 1.371(10) .
C10 C19 1.427(11) .
N1 C18 1.462(10) .
N1 C1 1.485(9) .
C29 C20 1.420(11) .
C29 C24 1.428(11) .
C29 C28 1.449(11) .
C11 C12 1.402(11) .
C14 C13 1.410(11) .
C14 C15 1.422(11) .
C14 C19 1.441(10) .
C20 C21 1.374(10) .
C12 C13 1.338(12) .
C24 C23 1.394(11) .
C24 C25 1.422(11) .
C18 C17 1.378(11) .
C18 C19 1.400(10) .
C15 C16 1.348(12) .
C22 C23 1.378(12) .
C22 C21 1.380(11) .
N2 C28 1.432(11) .
N2 C3 1.469(11) .
N2 C4 1.493(11) .
C16 C17 1.399(12) .
P1 F2 1.474(10) .
P1 F2 1.474(10) 2_556
P1 F1 1.496(10) 2_556
P1 F1 1.496(10) .
P1 F3 1.573(7) 2_556
P1 F3 1.573(7) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159617
