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#$Date: 2021-07-05 11:24:16 +0300 (Mon, 05 Jul 2021) $
#$Revision: 266982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563909.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_1563909
loop_
_publ_author_name
'Singh, Puspendra'
'Gupta, Anand K.'
'Sharma, Sagar'
'Singh, Harkesh B.'
'Butcher, Ray J.'
_publ_section_title
;
 Synthesis and characterization of N,N′,C-bound organotellurium(IV)
 and organomercury(II) derivatives
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              218
_journal_page_last               228
_journal_paper_doi               10.1016/j.ica.2018.08.016
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C12 H20 Cl3 N2 Te, Cl'
_chemical_formula_sum            'C12 H20 Cl4 N2 Te'
_chemical_formula_weight         461.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 100.865(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8680(11)
_cell_length_b                   7.7538(5)
_cell_length_c                   13.5941(10)
_cell_measurement_reflns_used    3965
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5498
_cell_measurement_theta_min      2.6652
_cell_volume                     1746.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Shelxtl (Sheldrick, 2008)'
_computing_publication_material  'Shelxtl (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10777
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.738
_diffrn_reflns_theta_min         6.302
_exptl_absorpt_coefficient_mu    18.990
_exptl_absorpt_correction_T_max  0.191
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.3728
_exptl_crystal_size_mid          0.2821
_exptl_crystal_size_min          0.1777
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0480
_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)+(0.0711P)²+3.3679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3125
_reflns_number_total             3578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2018-483-218.cif
_cod_data_source_block           29a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563909
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te 0.76231(2) 0.48875(4) 0.61881(2) 0.02737(14) Uani 1 1 d . . . . .
Cl1 Cl 0.71767(8) 0.79268(17) 0.64754(10) 0.0383(3) Uani 1 1 d . . . . .
Cl2 Cl 0.80989(8) 0.45979(19) 0.79975(9) 0.0366(3) Uani 1 1 d . . . . .
Cl3 Cl 0.82162(10) 0.20575(17) 0.58842(11) 0.0438(3) Uani 1 1 d . . . . .
Cl4 Cl 0.56211(9) 0.21097(18) 0.14762(9) 0.0398(3) Uani 1 1 d . . . . .
N1 N 0.7418(3) 0.5290(6) 0.4380(3) 0.0289(9) Uani 1 1 d . . . . .
N2 N 0.5653(3) 0.2211(6) 0.3685(3) 0.0304(8) Uani 1 1 d . . . . .
H2B H 0.567678 0.211384 0.295738 0.036 Uiso 1 1 calc R U . . .
C1 C 0.8704(3) 0.6071(7) 0.5965(4) 0.0292(9) Uani 1 1 d . . . . .
C2 C 0.9251(4) 0.6784(8) 0.6746(4) 0.0398(12) Uani 1 1 d . . . . .
H2A H 0.916413 0.668551 0.741455 0.048 Uiso 1 1 calc R U . . .
C3 C 0.9925(4) 0.7643(9) 0.6549(5) 0.0437(13) Uani 1 1 d . . . . .
H3A H 1.029935 0.815255 0.707937 0.052 Uiso 1 1 calc R U . . .
C4 C 1.0050(4) 0.7751(8) 0.5562(5) 0.0415(12) Uani 1 1 d . . . . .
H4A H 1.051171 0.833665 0.542418 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9511(4) 0.7018(8) 0.4791(4) 0.0395(12) Uani 1 1 d . . . . .
H5A H 0.960547 0.709949 0.412485 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8824(3) 0.6152(7) 0.4975(4) 0.0322(10) Uani 1 1 d . . . . .
C7 C 0.8248(4) 0.5264(7) 0.4160(4) 0.0339(11) Uani 1 1 d . . . . .
H7A H 0.825144 0.585044 0.351410 0.041 Uiso 1 1 calc R U . . .
H7B H 0.842285 0.405574 0.410084 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7033(3) 0.6999(7) 0.4118(4) 0.0344(10) Uani 1 1 d . . . . .
H8A H 0.690980 0.712938 0.338789 0.052 Uiso 1 1 calc R U . . .
H8B H 0.740271 0.791685 0.441055 0.052 Uiso 1 1 calc R U . . .
H8C H 0.653242 0.707563 0.438287 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6926(3) 0.3897(7) 0.3824(4) 0.0336(10) Uani 1 1 d . . . . .
H9A H 0.719492 0.277415 0.399973 0.040 Uiso 1 1 calc R U . . .
H9B H 0.688772 0.407983 0.309556 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6076(3) 0.3843(7) 0.4063(4) 0.0305(10) Uani 1 1 d . . . . .
H10A H 0.611042 0.392342 0.479664 0.037 Uiso 1 1 calc R U . . .
H10B H 0.576204 0.484353 0.374878 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6037(4) 0.0633(8) 0.4189(5) 0.0402(12) Uani 1 1 d . . . . .
H11A H 0.656647 0.045976 0.400551 0.060 Uiso 1 1 calc R U . . .
H11B H 0.569341 -0.036905 0.397590 0.060 Uiso 1 1 calc R U . . .
H11C H 0.610490 0.076907 0.491655 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4785(3) 0.2297(7) 0.3765(4) 0.0364(11) Uani 1 1 d . . . . .
H12A H 0.451382 0.122788 0.350550 0.055 Uiso 1 1 calc R U . . .
H12B H 0.452902 0.327803 0.337454 0.055 Uiso 1 1 calc R U . . .
H12C H 0.474065 0.244276 0.446920 0.055 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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
C1 Te N1 76.21(18) . .
C1 Te Cl2 93.20(15) . .
N1 Te Cl2 169.08(12) . .
C1 Te Cl3 88.52(14) . .
N1 Te Cl3 85.99(11) . .
Cl2 Te Cl3 91.15(5) . .
C1 Te Cl1 84.69(14) . .
N1 Te Cl1 92.69(11) . .
Cl2 Te Cl1 88.91(5) . .
Cl3 Te Cl1 173.21(5) . .
C9 N1 C7 110.3(4) . .
C9 N1 C8 110.5(4) . .
C7 N1 C8 110.4(4) . .
C9 N1 Te 112.4(3) . .
C7 N1 Te 103.9(3) . .
C8 N1 Te 109.1(3) . .
C11 N2 C12 110.6(4) . .
C11 N2 C10 113.5(4) . .
C12 N2 C10 110.4(4) . .
C11 N2 H2B 107.4 . .
C12 N2 H2B 107.4 . .
C10 N2 H2B 107.4 . .
C2 C1 C6 121.7(5) . .
C2 C1 Te 122.0(4) . .
C6 C1 Te 116.3(4) . .
C1 C2 C3 119.7(5) . .
C1 C2 H2A 120.2 . .
C3 C2 H2A 120.2 . .
C2 C3 C4 119.4(6) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C5 C4 C3 120.6(5) . .
C5 C4 H4A 119.7 . .
C3 C4 H4A 119.7 . .
C4 C5 C6 120.7(5) . .
C4 C5 H5A 119.6 . .
C6 C5 H5A 119.6 . .
C1 C6 C5 117.9(5) . .
C1 C6 C7 120.0(5) . .
C5 C6 C7 122.0(5) . .
N1 C7 C6 110.5(4) . .
N1 C7 H7A 109.6 . .
C6 C7 H7A 109.6 . .
N1 C7 H7B 109.6 . .
C6 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
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 C10 111.7(4) . .
N1 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N1 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
N2 C10 C9 110.8(4) . .
N2 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
N2 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N2 C12 H12A 109.5 . .
N2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te C1 2.114(5) .
Te N1 2.437(4) .
Te Cl2 2.4496(13) .
Te Cl3 2.4784(14) .
Te Cl1 2.5267(13) .
N1 C9 1.480(7) .
N1 C7 1.486(7) .
N1 C8 1.490(7) .
N2 C11 1.489(7) .
N2 C12 1.491(7) .
N2 C10 1.495(7) .
N2 H2B 1.0000 .
C1 C2 1.383(8) .
C1 C6 1.398(7) .
C2 C3 1.388(8) .
C2 H2A 0.9500 .
C3 C4 1.399(9) .
C3 H3A 0.9500 .
C4 C5 1.375(9) .
C4 H4A 0.9500 .
C5 C6 1.403(8) .
C5 H5A 0.9500 .
C6 C7 1.496(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.529(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2B Cl4 1.00 2.00 2.994(4) 173.6 . yes
C7 H7B Cl3 0.99 2.95 3.424(6) 110.3 . yes
C8 H8A Cl1 0.98 2.72 3.646(5) 157.5 4_575 yes
C9 H9A Cl2 0.99 2.89 3.655(6) 134.8 4_565 yes
C9 H9A Cl3 0.99 2.86 3.510(6) 124.0 . yes
C10 H10A Cl4 0.99 2.69 3.584(5) 150.1 4_566 yes
C10 H10B Cl4 0.99 2.89 3.789(5) 151.4 2_655 yes
C11 H11B Cl4 0.98 2.93 3.892(6) 166.5 2_645 yes
C11 H11C Cl4 0.98 2.92 3.748(6) 143.0 4_566 yes
C12 H12C Cl4 0.98 2.87 3.718(6) 145.2 4_566 yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 1.7(9) . . . .
Te C1 C2 C3 -175.9(5) . . . .
C1 C2 C3 C4 -1.0(10) . . . .
C2 C3 C4 C5 0.1(10) . . . .
C3 C4 C5 C6 0.2(10) . . . .
C2 C1 C6 C5 -1.4(8) . . . .
Te C1 C6 C5 176.3(4) . . . .
C2 C1 C6 C7 175.9(5) . . . .
Te C1 C6 C7 -6.4(7) . . . .
C4 C5 C6 C1 0.4(9) . . . .
C4 C5 C6 C7 -176.8(6) . . . .
C9 N1 C7 C6 -158.2(4) . . . .
C8 N1 C7 C6 79.4(5) . . . .
Te N1 C7 C6 -37.5(5) . . . .
C1 C6 C7 N1 33.1(7) . . . .
C5 C6 C7 N1 -149.8(5) . . . .
C7 N1 C9 C10 177.9(4) . . . .
C8 N1 C9 C10 -59.8(5) . . . .
Te N1 C9 C10 62.3(5) . . . .
C11 N2 C10 C9 64.8(5) . . . .
C12 N2 C10 C9 -170.4(4) . . . .
N1 C9 C10 N2 -167.2(4) . . . .
