#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:08:42 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224674 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/85/7058531.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_7058531
loop_
_publ_author_name
'Beleagă, Anca'
'Denes, Eleonora'
'Silvestru, Cristian'
'Silvestru, Anca'
_publ_section_title
;
 Experimental evidence for hypercoordination in triorganotelluronium
 halides with 2-(Me2NCH2)C6H4 groups
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11585
_journal_paper_doi               10.1039/C9NJ02530H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C18 H25 Cl N2 O Te'
_chemical_formula_sum            'C18 H25 Cl N2 O Te'
_chemical_formula_weight         448.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-13 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.320(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.058(2)
_cell_length_b                   10.259(2)
_cell_length_c                   17.370(4)
_cell_measurement_reflns_used    2766
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.32
_cell_volume                     1938.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K. & Berndt,
 M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
; Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004).
 J. Appl. Cryst. 37, 335-338.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17848
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.316
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS - V2.03 (Bruker 2001)was used for 
absorption  correction. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0366
_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)+(0.0229P)²+0.8062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2890
_reflns_number_total             3394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj02530h2.cif
_cod_data_source_block           154ale
_cod_depositor_comments
'Adding full bibliography for 7058527--7058534.cif.'
_cod_original_cell_volume        1938.5(7)
_cod_database_code               7058531
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.709
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.6908(4) 0.8038(4) 0.1213(2) 0.0340(10) Uani 1 1 d . .
C2 C 0.6740(4) 0.6697(4) 0.1208(2) 0.0328(9) Uani 1 1 d . .
C3 C 0.5557(4) 0.6213(4) 0.1035(2) 0.0440(11) Uani 1 1 d . .
H3 H 0.5432 0.5316 0.1036 0.053 Uiso 1 1 calc R U
C4 C 0.4554(4) 0.7033(5) 0.0860(3) 0.0542(13) Uani 1 1 d . .
H4 H 0.3766 0.6688 0.0729 0.065 Uiso 1 1 calc R U
C5 C 0.4722(4) 0.8357(5) 0.0879(3) 0.0553(13) Uani 1 1 d . .
H5 H 0.4046 0.8910 0.0776 0.066 Uiso 1 1 calc R U
C6 C 0.5894(4) 0.8873(4) 0.1052(3) 0.0458(11) Uani 1 1 d . .
H6 H 0.6008 0.9772 0.1062 0.055 Uiso 1 1 calc R U
C7 C 0.7834(4) 0.5802(4) 0.1404(2) 0.0379(10) Uani 1 1 d . .
H7A H 0.8056 0.5700 0.1966 0.045 Uiso 1 1 calc R U
H7B H 0.7632 0.4949 0.1175 0.045 Uiso 1 1 calc R U
C8 C 0.8695(4) 0.6187(4) 0.0242(2) 0.0476(12) Uani 1 1 d . .
H8A H 0.8612 0.5275 0.0120 0.071 Uiso 1 1 calc R U
H8B H 0.9390 0.6532 0.0049 0.071 Uiso 1 1 calc R U
H8C H 0.7964 0.6638 0.0001 0.071 Uiso 1 1 calc R U
C9 C 1.0038(4) 0.5701(4) 0.1453(3) 0.0532(13) Uani 1 1 d . .
H9A H 0.9965 0.4781 0.1353 0.080 Uiso 1 1 calc R U
H9B H 1.0192 0.5852 0.2007 0.080 Uiso 1 1 calc R U
H9C H 1.0708 0.6043 0.1231 0.080 Uiso 1 1 calc R U
C10 C 0.9474(3) 0.8349(4) 0.2442(2) 0.0290(9) Uani 1 1 d . .
C11 C 1.0738(4) 0.8501(4) 0.2681(2) 0.0320(9) Uani 1 1 d . .
C12 C 1.1256(4) 0.8176(4) 0.3440(2) 0.0407(10) Uani 1 1 d . .
H12 H 1.2098 0.8272 0.3609 0.049 Uiso 1 1 calc R U
C13 C 1.0527(4) 0.7708(4) 0.3952(2) 0.0415(11) Uani 1 1 d . .
H13 H 1.0887 0.7483 0.4460 0.050 Uiso 1 1 calc R U
C14 C 0.9272(4) 0.7575(4) 0.3714(2) 0.0382(11) Uani 1 1 d . .
H14 H 0.8788 0.7268 0.4061 0.046 Uiso 1 1 calc R U
C15 C 0.8738(4) 0.7903(3) 0.2954(2) 0.0308(9) Uani 1 1 d . .
H15 H 0.7894 0.7824 0.2789 0.037 Uiso 1 1 calc R U
C16 C 1.1532(4) 0.9001(4) 0.2112(2) 0.0388(10) Uani 1 1 d . .
H16A H 1.2325 0.9275 0.2400 0.047 Uiso 1 1 calc R U
H16B H 1.1668 0.8307 0.1758 0.047 Uiso 1 1 calc R U
C17 C 1.0931(5) 1.1262(4) 0.2153(3) 0.0541(13) Uani 1 1 d . .
H17A H 1.0443 1.1104 0.2548 0.081 Uiso 1 1 calc R U
H17B H 1.0593 1.1983 0.1833 0.081 Uiso 1 1 calc R U
H17C H 1.1759 1.1462 0.2398 0.081 Uiso 1 1 calc R U
C18 C 1.1472(4) 1.0371(5) 0.0973(2) 0.0528(13) Uani 1 1 d . .
H18A H 1.1056 1.1097 0.0694 0.079 Uiso 1 1 calc R U
H18B H 1.1389 0.9619 0.0639 0.079 Uiso 1 1 calc R U
H18C H 1.2327 1.0577 0.1133 0.079 Uiso 1 1 calc R U
Cl1 Cl 0.85329(12) 0.24657(11) 0.03583(8) 0.0570(3) Uani 1 1 d . .
N1 N 0.8876(3) 0.6362(3) 0.1091(2) 0.0389(9) Uani 1 1 d . .
N2 N 1.0929(3) 1.0097(3) 0.16648(18) 0.0356(8) Uani 1 1 d . .
O1 O 0.8115(3) 1.0507(3) 0.15885(18) 0.0481(8) Uani 1 1 d . .
H1 H 0.7760 1.0894 0.1200 0.072 Uiso 1 1 calc R U
Te1 Te 0.87056(2) 0.88374(2) 0.12781(2) 0.03115(10) 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'
N N 0.0061 0.0033 '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'
Te Te -0.5308 1.6751 '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
C2 C1 C6 120.3(4)
C2 C1 Te1 120.2(3)
C6 C1 Te1 118.7(3)
C3 C2 C1 118.6(4)
C3 C2 C7 121.4(4)
C1 C2 C7 120.0(4)
C2 C3 C4 121.4(4)
C2 C3 H3 119.3
C4 C3 H3 119.3
C5 C4 C3 119.9(4)
C5 C4 H4 120.1
C3 C4 H4 120.1
C4 C5 C6 120.2(4)
C4 C5 H5 119.9
C6 C5 H5 119.9
C5 C6 C1 119.7(4)
C5 C6 H6 120.2
C1 C6 H6 120.2
N1 C7 C2 109.2(3)
N1 C7 H7A 109.8
C2 C7 H7A 109.8
N1 C7 H7B 109.8
C2 C7 H7B 109.8
H7A C7 H7B 108.3
N1 C8 H8A 109.5
N1 C8 H8B 109.5
H8A C8 H8B 109.5
N1 C8 H8C 109.5
H8A C8 H8C 109.5
H8B C8 H8C 109.5
N1 C9 H9A 109.5
N1 C9 H9B 109.5
H9A C9 H9B 109.5
N1 C9 H9C 109.5
H9A C9 H9C 109.5
H9B C9 H9C 109.5
C15 C10 C11 121.3(4)
C15 C10 Te1 120.7(3)
C11 C10 Te1 118.0(3)
C12 C11 C10 118.7(4)
C12 C11 C16 120.7(4)
C10 C11 C16 120.6(4)
C11 C12 C13 120.4(4)
C11 C12 H12 119.8
C13 C12 H12 119.8
C14 C13 C12 120.6(4)
C14 C13 H13 119.7
C12 C13 H13 119.7
C13 C14 C15 119.6(4)
C13 C14 H14 120.2
C15 C14 H14 120.2
C10 C15 C14 119.4(4)
C10 C15 H15 120.3
C14 C15 H15 120.3
N2 C16 C11 110.1(3)
N2 C16 H16A 109.6
C11 C16 H16A 109.6
N2 C16 H16B 109.6
C11 C16 H16B 109.6
H16A C16 H16B 108.2
N2 C17 H17A 109.5
N2 C17 H17B 109.5
H17A C17 H17B 109.5
N2 C17 H17C 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
N2 C18 H18A 109.5
N2 C18 H18B 109.5
H18A C18 H18B 109.5
N2 C18 H18C 109.5
H18A C18 H18C 109.5
H18B C18 H18C 109.5
C8 N1 C7 110.3(3)
C8 N1 C9 108.7(3)
C7 N1 C9 109.9(3)
C16 N2 C18 111.7(3)
C16 N2 C17 111.5(3)
C18 N2 C17 111.1(3)
Te1 O1 H1 109.5
O1 Te1 C10 92.37(13)
O1 Te1 C1 89.83(14)
C10 Te1 C1 99.84(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.389(5)
C1 C6 1.399(5)
C1 Te1 2.134(4)
C2 C3 1.381(6)
C2 C7 1.508(5)
C3 C4 1.382(6)
C3 H3 0.9300
C4 C5 1.371(6)
C4 H4 0.9300
C5 C6 1.382(6)
C5 H5 0.9300
C6 H6 0.9300
C7 N1 1.475(5)
C7 H7A 0.9700
C7 H7B 0.9700
C8 N1 1.464(5)
C8 H8A 0.9600
C8 H8B 0.9600
C8 H8C 0.9600
C9 N1 1.489(5)
C9 H9A 0.9600
C9 H9B 0.9600
C9 H9C 0.9600
C10 C15 1.385(5)
C10 C11 1.393(5)
C10 Te1 2.109(4)
C11 C12 1.381(5)
C11 C16 1.523(5)
C12 C13 1.389(6)
C12 H12 0.9300
C13 C14 1.382(6)
C13 H13 0.9300
C14 C15 1.387(5)
C14 H14 0.9300
C15 H15 0.9300
C16 N2 1.459(5)
C16 H16A 0.9700
C16 H16B 0.9700
C17 N2 1.465(5)
C17 H17A 0.9600
C17 H17B 0.9600
C17 H17C 0.9600
C18 N2 1.463(5)
C18 H18A 0.9600
C18 H18B 0.9600
C18 H18C 0.9600
O1 Te1 1.943(3)
O1 H1 0.8200
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
C6 C1 C2 C3 0.6(6)
Te1 C1 C2 C3 -169.3(3)
C6 C1 C2 C7 -178.4(4)
Te1 C1 C2 C7 11.8(5)
C1 C2 C3 C4 0.8(6)
C7 C2 C3 C4 179.7(4)
C2 C3 C4 C5 -2.0(7)
C3 C4 C5 C6 1.8(7)
C4 C5 C6 C1 -0.5(7)
C2 C1 C6 C5 -0.7(6)
Te1 C1 C6 C5 169.3(3)
C3 C2 C7 N1 145.0(4)
C1 C2 C7 N1 -36.1(5)
C15 C10 C11 C12 1.1(6)
Te1 C10 C11 C12 -179.6(3)
C15 C10 C11 C16 -179.6(3)
Te1 C10 C11 C16 -0.2(5)
C10 C11 C12 C13 0.0(6)
C16 C11 C12 C13 -179.3(4)
C11 C12 C13 C14 -0.8(6)
C12 C13 C14 C15 0.5(6)
C11 C10 C15 C14 -1.4(6)
Te1 C10 C15 C14 179.3(3)
C13 C14 C15 C10 0.5(6)
C12 C11 C16 N2 -137.1(4)
C10 C11 C16 N2 43.6(5)
C2 C7 N1 C8 -75.3(4)
C2 C7 N1 C9 164.9(3)
C11 C16 N2 C18 -164.0(3)
C11 C16 N2 C17 71.0(4)
