#------------------------------------------------------------------------------
#$Date: 2018-10-29 08:33:49 +0100 (Mon 29 de Oct de 2018) $
#$Revision: 211691 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/17/7021705.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_7021705
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            'C26 H28 Cl2 N2 O1.5 Te'
_chemical_formula_weight         591.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 109.754(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.779(2)
_cell_length_b                   8.8592(8)
_cell_length_c                   17.7936(12)
_cell_measurement_temperature    150
_cell_volume                     5011.5(7)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10889
_diffrn_reflns_theta_full        29.32
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.3160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe, 2004)'
_exptl_crystal_colour            'yellow green'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0548P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                4375
_reflns_number_total             5704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51011e.txt
_cod_data_source_block           1
_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 

2018-10-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H56 Cl4 N4 O3 Te2'
_cod_original_formula_weight         1182.01
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5011.5(6)
_cod_original_sg_symbol_H-M      'C 2 / c'
_cod_database_code               7021705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C2 C 0.23174(10) 0.5902(4) 0.2109(2) 0.0490(8) Uani 1 1 d .
H2A H 0.2305 0.5078 0.1751 0.074 Uiso 1 1 calc R
H2B H 0.2526 0.5693 0.2618 0.074 Uiso 1 1 calc R
H2C H 0.2390 0.6813 0.1893 0.074 Uiso 1 1 calc R
O1 O 0.20584(12) 0.6314(4) -0.0351(3) 0.0979(16) Uani 1 1 d .
O2 O 0.0000 0.8667(5) 0.2500 0.122(3) Uani 1 2 d S
C5 C 0.03442(18) 0.9586(5) 0.2522(5) 0.093(2) Uani 1 1 d .
H5A H 0.0423 0.9402 0.2053 0.112 Uiso 1 1 calc R
H5B H 0.0584 0.9357 0.2993 0.112 Uiso 1 1 calc R
C6 C 0.02224(16) 1.1127(6) 0.2539(5) 0.097(2) Uani 1 1 d .
H6A H 0.0264 1.1684 0.2102 0.116 Uiso 1 1 calc R
H6B H 0.0389 1.1597 0.3038 0.116 Uiso 1 1 calc R
Te1 Te 0.143148(5) 0.68049(2) 0.087837(13) 0.03719(7) Uani 1 1 d .
Cl2 Cl 0.21275(3) 0.91514(9) 0.08082(6) 0.0504(2) Uani 1 1 d .
Cl1 Cl 0.09581(3) 0.79831(11) -0.03344(7) 0.0602(2) Uani 1 1 d .
N1 N 0.18974(7) 0.6089(3) 0.22084(17) 0.0360(5) Uani 1 1 d .
C10 C 0.13924(8) 0.8684(3) 0.1607(2) 0.0377(6) Uani 1 1 d .
C19 C 0.16426(8) 0.8593(3) 0.2412(2) 0.0349(6) Uani 1 1 d .
C14 C 0.16340(9) 0.9813(3) 0.2936(2) 0.0402(7) Uani 1 1 d .
C29 C 0.07077(9) 0.4418(3) 0.0590(2) 0.0430(7) Uani 1 1 d .
C21 C 0.07622(11) 0.6242(4) 0.1634(3) 0.0527(9) Uani 1 1 d .
H21 H 0.0903 0.7041 0.1951 0.063 Uiso 1 1 calc R
N2 N 0.12234(9) 0.4245(3) -0.0098(2) 0.0506(7) Uani 1 1 d .
C11 C 0.11463(10) 0.9922(4) 0.1306(3) 0.0482(8) Uani 1 1 d .
H11 H 0.0987 0.9976 0.0767 0.058 Uiso 1 1 calc R
C18 C 0.19026(8) 0.7339(3) 0.2754(2) 0.0359(6) Uani 1 1 d .
C16 C 0.21332(11) 0.8520(4) 0.4042(3) 0.0492(8) Uani 1 1 d .
H16 H 0.2298 0.8491 0.4579 0.059 Uiso 1 1 calc R
C3 C 0.15841(12) 0.3231(4) 0.0295(3) 0.0610(10) Uani 1 1 d .
H3A H 0.1833 0.3618 0.0216 0.092 Uiso 1 1 calc R
H3B H 0.1525 0.2239 0.0067 0.092 Uiso 1 1 calc R
H3C H 0.1628 0.3180 0.0857 0.092 Uiso 1 1 calc R
C24 C 0.03368(9) 0.3824(4) 0.0711(3) 0.0504(9) Uani 1 1 d .
C1 C 0.17802(11) 0.4644(3) 0.2508(3) 0.0472(8) Uani 1 1 d .
H1A H 0.1780 0.3844 0.2143 0.071 Uiso 1 1 calc R
H1B H 0.1505 0.4738 0.2548 0.071 Uiso 1 1 calc R
H1C H 0.1981 0.4419 0.3024 0.071 Uiso 1 1 calc R
C13 C 0.13685(11) 1.1065(3) 0.2605(3) 0.0510(9) Uani 1 1 d .
H13 H 0.1355 1.1864 0.2934 0.061 Uiso 1 1 calc R
C15 C 0.18795(11) 0.9741(4) 0.3743(3) 0.0485(8) Uani 1 1 d .
H15 H 0.1871 1.0530 0.4082 0.058 Uiso 1 1 calc R
C20 C 0.09100(9) 0.5673(3) 0.1063(2) 0.0425(7) Uani 1 1 d .
C17 C 0.21442(10) 0.7308(3) 0.3536(2) 0.0445(7) Uani 1 1 d .
H17 H 0.2318 0.6484 0.3740 0.053 Uiso 1 1 calc R
C23 C 0.01909(10) 0.4468(4) 0.1287(3) 0.0569(11) Uani 1 1 d .
H23 H -0.0052 0.4090 0.1356 0.068 Uiso 1 1 calc R
C28 C 0.08424(10) 0.3692(4) 0.0014(3) 0.0490(8) Uani 1 1 d .
C25 C 0.01223(10) 0.2580(4) 0.0239(3) 0.0624(12) Uani 1 1 d .
H25 H -0.0121 0.2207 0.0307 0.075 Uiso 1 1 calc R
C12 C 0.11385(11) 1.1114(4) 0.1827(3) 0.0551(10) Uani 1 1 d .
H12 H 0.0970 1.1951 0.1626 0.066 Uiso 1 1 calc R
C26 C 0.02645(14) 0.1943(5) -0.0299(4) 0.0714(13) Uani 1 1 d .
H26 H 0.0121 0.1129 -0.0599 0.086 Uiso 1 1 calc R
C22 C 0.03991(11) 0.5640(4) 0.1749(3) 0.0604(11) Uani 1 1 d .
H22 H 0.0303 0.6042 0.2139 0.072 Uiso 1 1 calc R
C27 C 0.06269(13) 0.2486(5) -0.0417(3) 0.0642(11) Uani 1 1 d .
H27 H 0.0723 0.2025 -0.0792 0.077 Uiso 1 1 calc R
C4 C 0.11797(16) 0.4474(6) -0.0934(3) 0.0742(13) Uani 1 1 d .
H4A H 0.1440 0.4840 -0.0969 0.111 Uiso 1 1 calc R
H4B H 0.0961 0.5199 -0.1168 0.111 Uiso 1 1 calc R
H4C H 0.1108 0.3534 -0.1216 0.111 Uiso 1 1 calc R
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'
Te Te -0.5308 1.6751 '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'
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
C5 O2 C5 109.5(5) 2 .
O2 C5 C6 108.1(4) . .
C5 C6 C6 107.0(3) . 2
C10 Te1 C20 92.81(12) . .
C10 Te1 Cl1 92.68(9) . .
C20 Te1 Cl1 90.49(10) . .
C10 Te1 N1 76.50(10) . .
C20 Te1 N1 91.39(11) . .
Cl1 Te1 N1 169.10(6) . .
C18 N1 C1 110.9(3) . .
C18 N1 C2 111.2(2) . .
C1 N1 C2 108.9(2) . .
C18 N1 Te1 107.74(17) . .
C1 N1 Te1 114.0(2) . .
C2 N1 Te1 103.9(2) . .
C11 C10 C19 121.5(3) . .
C11 C10 Te1 122.7(3) . .
C19 C10 Te1 115.84(19) . .
C10 C19 C18 123.9(3) . .
C10 C19 C14 119.0(3) . .
C18 C19 C14 117.1(3) . .
C15 C14 C13 122.3(3) . .
C15 C14 C19 119.9(3) . .
C13 C14 C19 117.8(4) . .
C28 C29 C20 125.3(3) . .
C28 C29 C24 116.9(3) . .
C20 C29 C24 117.8(3) . .
C20 C21 C22 121.3(4) . .
C28 N2 C4 113.5(3) . .
C28 N2 C3 110.8(3) . .
C4 N2 C3 110.5(3) . .
C10 C11 C12 119.1(4) . .
C17 C18 C19 121.9(3) . .
C17 C18 N1 122.1(3) . .
C19 C18 N1 116.0(3) . .
C15 C16 C17 120.1(4) . .
C23 C24 C25 120.8(3) . .
C23 C24 C29 119.9(3) . .
C25 C24 C29 119.3(4) . .
C12 C13 C14 121.2(3) . .
C16 C15 C14 120.8(3) . .
C21 C20 C29 120.2(3) . .
C21 C20 Te1 117.7(2) . .
C29 C20 Te1 122.0(2) . .
C18 C17 C16 120.2(3) . .
C22 C23 C24 121.0(3) . .
C27 C28 C29 121.4(3) . .
C27 C28 N2 120.9(4) . .
C29 C28 N2 117.7(3) . .
C26 C25 C24 121.0(3) . .
C13 C12 C11 121.4(3) . .
C25 C26 C27 120.6(4) . .
C23 C22 C21 119.7(4) . .
C28 C27 C26 120.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N1 1.497(3) .
O2 C5 1.409(5) 2
O2 C5 1.409(5) .
C5 C6 1.430(7) .
C6 C6 1.462(9) 2
Te1 C10 2.141(3) .
Te1 C20 2.146(3) .
Te1 Cl1 2.4435(10) .
Te1 N1 2.442(3) .
N1 C18 1.469(4) .
N1 C1 1.491(4) .
C10 C11 1.371(4) .
C10 C19 1.398(5) .
C19 C18 1.419(4) .
C19 C14 1.435(4) .
C14 C15 1.396(6) .
C14 C13 1.423(4) .
C29 C28 1.410(6) .
C29 C20 1.422(5) .
C29 C24 1.440(4) .
C21 C20 1.371(5) .
C21 C22 1.415(4) .
N2 C28 1.453(4) .
N2 C4 1.458(6) .
N2 C3 1.485(5) .
C11 C12 1.410(6) .
C18 C17 1.355(5) .
C16 C15 1.371(5) .
C16 C17 1.410(5) .
C24 C23 1.401(6) .
C24 C25 1.426(6) .
C13 C12 1.340(6) .
C23 C22 1.363(6) .
C28 C27 1.372(6) .
C25 C26 1.333(8) .
C26 C27 1.395(6) .
