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#$Date: 2022-06-07 03:27:39 +0300 (Tue, 07 Jun 2022) $
#$Revision: 275847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/15/7061581.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_7061581
loop_
_publ_author_name
'Tripathi, Abhishek'
'Deka, Rajesh'
'Butcher, Ray J.'
'Turner, David R.'
'Deacon, Glen B.'
'Singh, Harkesh B.'
_publ_section_title
;
 Exploring the reactivity of L-tellurocystine, Te-protected
 tellurocysteine conjugates and diorganodiselenides towards hydrogen
 peroxide: synthesis and molecular structure analysis
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10550
_journal_page_last               10559
_journal_paper_doi               10.1039/D2NJ00997H
_journal_volume                  46
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C10 H13 Cl N O2 Te, Cl, H2 O'
_chemical_formula_sum            'C10 H15 Cl2 N O3 Te'
_chemical_formula_weight         395.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-28 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.28(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.234(6)
_cell_length_b                   5.6150(11)
_cell_length_c                   7.6100(15)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1355.3(5)
_computing_cell_refinement       'Apex 3 (Bruker, 2015)'
_computing_data_collection       'Apex 3 (Bruker, 2015)'
_computing_data_reduction        'Apex 3 (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8390
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_min         1.284
_exptl_absorpt_coefficient_mu    2.585
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details
;
 Flack x determined using 1092 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.040(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0213P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                2536
_reflns_number_total             2559
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00997h2.cif
_cod_data_source_block           shelx_CCDC3
_cod_original_cell_volume        1355.2(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7061581
_shelx_shelxl_version_number     2018/3
_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   0.698
_shelx_estimated_absorpt_t_max   0.882
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.37739(2) 0.59126(8) 0.51758(3) 0.01273(12) Uani 1 1 d . . . . .
Cl1 Cl 0.37651(5) 0.2441(3) 0.71532(15) 0.0217(3) Uani 1 1 d . . . . .
Cl2 Cl 0.53188(5) 0.6789(3) 0.26895(17) 0.0217(3) Uani 1 1 d . . . . .
O1 O 0.38108(13) 0.8406(7) 0.3047(4) 0.0171(8) Uani 1 1 d . . . . .
O2 O 0.41463(14) 0.8999(8) 0.0763(5) 0.0237(9) Uani 1 1 d . . . . .
O3 O 0.500000 1.1067(19) 0.500000 0.0496(18) Uani 1 2 d DS T P . .
H3W1 H 0.507(3) 1.015(5) 0.426(8) 0.074 Uiso 1 1 d D U . . .
O4 O 0.500000 1.1018(14) 0.000000 0.0226(10) Uani 1 2 d DS T P . .
H4W1 H 0.5127(18) 1.011(4) 0.076(5) 0.034 Uiso 1 1 d D U . . .
N1 N 0.44603(16) 0.4466(9) 0.0947(6) 0.0195(10) Uani 1 1 d . . . . .
H1A H 0.443028 0.524302 -0.011736 0.023 Uiso 1 1 calc R U . . .
H1B H 0.447458 0.286992 0.076059 0.023 Uiso 1 1 calc R U . . .
H1C H 0.470122 0.496108 0.166695 0.023 Uiso 1 1 calc R U . . .
C1 C 0.40238(19) 0.7696(11) 0.1823(6) 0.0148(11) Uani 1 1 d . . . . .
C2 C 0.40934(18) 0.4996(11) 0.1815(6) 0.0140(11) Uani 1 1 d . . . . .
H2 H 0.383806 0.425060 0.108158 0.017 Uiso 1 1 calc R U . . .
C3 C 0.41517(17) 0.3939(10) 0.3676(6) 0.0152(10) Uani 1 1 d . . . . .
H3A H 0.445190 0.402849 0.425390 0.018 Uiso 1 1 calc R U . . .
H3B H 0.406492 0.224518 0.361232 0.018 Uiso 1 1 calc R U . . .
C4 C 0.31752(17) 0.4899(10) 0.3748(6) 0.0132(10) Uani 1 1 d . . . . .
C5 C 0.31070(18) 0.2752(11) 0.2825(6) 0.0176(11) Uani 1 1 d . . . . .
H5 H 0.333498 0.169542 0.277899 0.021 Uiso 1 1 calc R U . . .
C6 C 0.27040(19) 0.2177(11) 0.1976(6) 0.0165(11) Uani 1 1 d . . . . .
H6 H 0.265822 0.071618 0.134078 0.020 Uiso 1 1 calc R U . . .
C7 C 0.23606(17) 0.3695(10) 0.2029(6) 0.0165(11) Uani 1 1 d . . . . .
C8 C 0.24358(16) 0.5815(14) 0.2960(5) 0.0171(9) Uani 1 1 d . . . . .
H8 H 0.220816 0.687072 0.301430 0.020 Uiso 1 1 calc R U . . .
C9 C 0.28412(19) 0.6424(9) 0.3818(6) 0.0166(13) Uani 1 1 d . . . . .
H9 H 0.288799 0.788547 0.445047 0.020 Uiso 1 1 calc R U . . .
C10 C 0.19251(19) 0.2972(12) 0.1122(6) 0.0219(12) Uani 1 1 d . . . . .
H10A H 0.181749 0.172856 0.182532 0.033 Uiso 1 1 calc R U . . .
H10B H 0.193679 0.235849 -0.007422 0.033 Uiso 1 1 calc R U . . .
H10C H 0.173740 0.435686 0.102309 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'
N N 0.0061 0.0033 '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
C4 Te1 C3 98.1(2) . . ?
C4 Te1 O1 87.50(18) . . ?
C3 Te1 O1 79.73(17) . . ?
C4 Te1 Cl1 89.54(15) . . ?
C3 Te1 Cl1 89.17(15) . . ?
O1 Te1 Cl1 167.98(10) . . ?
C1 O1 Te1 116.1(3) . . ?
H3W1 O3 H3W1 103(3) . 2_656 ?
H4W1 O4 H4W1 104(3) . 2_655 ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O2 C1 O1 124.4(6) . . ?
O2 C1 C2 122.1(5) . . ?
O1 C1 C2 113.5(5) . . ?
N1 C2 C3 111.2(5) . . ?
N1 C2 C1 109.2(5) . . ?
C3 C2 C1 112.2(5) . . ?
N1 C2 H2 108.1 . . ?
C3 C2 H2 108.1 . . ?
C1 C2 H2 108.1 . . ?
C2 C3 Te1 108.1(4) . . ?
C2 C3 H3A 110.1 . . ?
Te1 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
Te1 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C9 C4 C5 120.1(5) . . ?
C9 C4 Te1 117.3(4) . . ?
C5 C4 Te1 122.6(4) . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 121.7(5) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 118.1(5) . . ?
C8 C7 C10 122.0(5) . . ?
C6 C7 C10 119.9(5) . . ?
C7 C8 C9 120.9(5) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 120.0(5) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 C4 2.117(5) . ?
Te1 C3 2.124(5) . ?
Te1 O1 2.161(4) . ?
Te1 Cl1 2.4659(14) . ?
O1 C1 1.314(7) . ?
O2 C1 1.207(7) . ?
O3 H3W1 0.827(14) . ?
O3 H3W1 0.827(14) 2_656 ?
O4 H4W1 0.824(14) . ?
O4 H4W1 0.824(14) 2_655 ?
N1 C2 1.484(7) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C1 C2 1.533(9) . ?
C2 C3 1.516(6) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.384(8) . ?
C4 C5 1.393(8) . ?
C5 C6 1.382(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(9) . ?
C7 C10 1.506(8) . ?
C8 C9 1.395(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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
_geom_torsion_publ_flag
Te1 O1 C1 O2 -164.5(5) . . . . ?
Te1 O1 C1 C2 17.4(6) . . . . ?
O2 C1 C2 N1 23.7(8) . . . . ?
O1 C1 C2 N1 -158.2(4) . . . . ?
O2 C1 C2 C3 147.4(5) . . . . ?
O1 C1 C2 C3 -34.5(7) . . . . ?
N1 C2 C3 Te1 156.1(4) . . . . ?
C1 C2 C3 Te1 33.5(6) . . . . ?
C9 C4 C5 C6 0.4(7) . . . . ?
Te1 C4 C5 C6 177.7(4) . . . . ?
C4 C5 C6 C7 -0.4(8) . . . . ?
C5 C6 C7 C8 0.2(8) . . . . ?
C5 C6 C7 C10 -178.6(5) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C10 C7 C8 C9 178.8(5) . . . . ?
C5 C4 C9 C8 -0.2(7) . . . . ?
Te1 C4 C9 C8 -177.6(4) . . . . ?
C7 C8 C9 C4 0.0(8) . . . . ?
