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#$Date: 2023-01-06 11:54:07 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062026.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_7062026
loop_
_publ_author_name
'Pierre, Johan'
'Hill, Zachary M.'
'Fronczek, Frank R.'
'Junk, Thomas'
_publ_section_title
;
 Unexpected ring closures leading to
 2-N,N-dialkylaminoareno[1,3]tellurazoles
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22533
_journal_page_last               22538
_journal_paper_doi               10.1039/D2NJ03234A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C13 H12 N2 Te'
_chemical_formula_sum            'C13 H12 N2 Te'
_chemical_formula_weight         323.85
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-06-23 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.010(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8935(3)
_cell_length_b                   7.5101(3)
_cell_length_c                   19.8119(9)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      42.04
_cell_measurement_theta_min      2.89
_cell_volume                     1168.01(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            49825
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.142
_diffrn_reflns_theta_min         2.067
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0285
_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)+(0.0183P)²+0.8258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7345
_reflns_number_total             8163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03234a2.cif
_cod_data_source_block           Junk91
_cod_depositor_comments
'Adding full bibliography for 7062025--7062026.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062026
_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.
;
_shelx_estimated_absorpt_t_min   0.620
_shelx_estimated_absorpt_t_max   0.735
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.15499(2) 0.31659(2) 0.50624(2) 0.01292(2) Uani 1 1 d . . . . .
N1 N 0.48486(12) 0.29112(12) 0.45203(5) 0.01017(14) Uani 1 1 d . . . . .
N2 N 0.51109(14) 0.19781(15) 0.56473(5) 0.01467(16) Uani 1 1 d . . . . .
C1 C 0.20237(14) 0.39195(15) 0.40899(5) 0.01099(15) Uani 1 1 d . . . . .
C2 C 0.37379(13) 0.36251(14) 0.40051(5) 0.00947(14) Uani 1 1 d . . . . .
C3 C 0.41995(14) 0.25921(15) 0.50863(5) 0.01075(15) Uani 1 1 d . . . . .
C4 C 0.08865(14) 0.46889(16) 0.35743(6) 0.01284(17) Uani 1 1 d . . . . .
H4 H -0.027609 0.485686 0.364272 0.015 Uiso 1 1 calc R U . . .
C5 C 0.14665(14) 0.51943(16) 0.29729(6) 0.01280(17) Uani 1 1 d . . . . .
H5 H 0.070801 0.574516 0.263140 0.015 Uiso 1 1 calc R U . . .
C6 C 0.31917(14) 0.49002(15) 0.28570(5) 0.01093(15) Uani 1 1 d . . . . .
C7 C 0.38131(15) 0.54051(17) 0.22377(6) 0.01407(17) Uani 1 1 d . . . . .
H7 H 0.306916 0.597481 0.189621 0.017 Uiso 1 1 calc R U . . .
C8 C 0.54728(16) 0.50830(18) 0.21245(6) 0.01628(19) Uani 1 1 d . . . . .
H8 H 0.586391 0.541831 0.170519 0.020 Uiso 1 1 calc R U . . .
C9 C 0.66004(15) 0.42533(18) 0.26308(6) 0.01555(19) Uani 1 1 d . . . . .
H9 H 0.774333 0.401971 0.254807 0.019 Uiso 1 1 calc R U . . .
C10 C 0.60499(14) 0.37825(16) 0.32428(6) 0.01229(16) Uani 1 1 d . . . . .
H10 H 0.682206 0.324510 0.358299 0.015 Uiso 1 1 calc R U . . .
C11 C 0.43406(13) 0.40926(15) 0.33699(5) 0.00988(15) Uani 1 1 d . . . . .
C12 C 0.69146(16) 0.15817(17) 0.56398(7) 0.0165(2) Uani 1 1 d . . . . .
H12A H 0.707637 0.028906 0.562519 0.025 Uiso 1 1 calc R U . . .
H12B H 0.755166 0.206366 0.605059 0.025 Uiso 1 1 calc R U . . .
H12C H 0.732983 0.212578 0.523872 0.025 Uiso 1 1 calc R U . . .
C13 C 0.43315(19) 0.14573(18) 0.62473(6) 0.0179(2) Uani 1 1 d . . . . .
H13A H 0.328583 0.214597 0.627339 0.027 Uiso 1 1 calc R U . . .
H13B H 0.512546 0.168838 0.665190 0.027 Uiso 1 1 calc R U . . .
H13C H 0.405574 0.018507 0.622246 0.027 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'
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'
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
C1 Te1 C3 78.71(4) . . ?
C3 N1 C2 115.51(9) . . ?
C3 N2 C13 122.41(11) . . ?
C3 N2 C12 120.15(10) . . ?
C13 N2 C12 116.93(10) . . ?
C2 C1 C4 121.87(10) . . ?
C2 C1 Te1 109.78(8) . . ?
C4 C1 Te1 128.30(8) . . ?
N1 C2 C1 121.30(10) . . ?
N1 C2 C11 119.98(9) . . ?
C1 C2 C11 118.72(9) . . ?
N1 C3 N2 123.46(10) . . ?
N1 C3 Te1 114.65(8) . . ?
N2 C3 Te1 121.87(8) . . ?
C5 C4 C1 119.77(10) . . ?
C5 C4 H4 120.1 . . ?
C1 C4 H4 120.1 . . ?
C4 C5 C6 120.60(10) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 121.43(10) . . ?
C7 C6 C11 118.58(10) . . ?
C5 C6 C11 119.98(10) . . ?
C8 C7 C6 121.05(11) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.13(11) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.32(11) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.56(10) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 119.33(10) . . ?
C10 C11 C2 121.65(10) . . ?
C6 C11 C2 119.02(9) . . ?
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 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 C1 2.0793(11) . ?
Te1 C3 2.1310(11) . ?
N1 C3 1.3030(14) . ?
N1 C2 1.3821(14) . ?
N2 C3 1.3409(15) . ?
N2 C13 1.4483(16) . ?
N2 C12 1.4561(17) . ?
C1 C2 1.3984(15) . ?
C1 C4 1.4111(16) . ?
C2 C11 1.4348(15) . ?
C4 C5 1.3738(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4218(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.4197(16) . ?
C6 C11 1.4248(15) . ?
C7 C8 1.3735(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.4141(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.3765(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.4175(15) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
C3 N1 C2 C1 -2.01(15) . . . . ?
C3 N1 C2 C11 177.51(10) . . . . ?
C4 C1 C2 N1 178.37(10) . . . . ?
Te1 C1 C2 N1 0.73(13) . . . . ?
C4 C1 C2 C11 -1.15(16) . . . . ?
Te1 C1 C2 C11 -178.78(8) . . . . ?
C2 N1 C3 N2 -176.83(11) . . . . ?
C2 N1 C3 Te1 2.17(12) . . . . ?
C13 N2 C3 N1 -173.37(11) . . . . ?
C12 N2 C3 N1 -1.82(18) . . . . ?
C13 N2 C3 Te1 7.69(16) . . . . ?
C12 N2 C3 Te1 179.25(9) . . . . ?
C2 C1 C4 C5 -0.98(17) . . . . ?
Te1 C1 C4 C5 176.18(9) . . . . ?
C1 C4 C5 C6 1.91(17) . . . . ?
C4 C5 C6 C7 179.69(11) . . . . ?
C4 C5 C6 C11 -0.69(17) . . . . ?
C5 C6 C7 C8 -178.65(12) . . . . ?
C11 C6 C7 C8 1.73(18) . . . . ?
C6 C7 C8 C9 -0.7(2) . . . . ?
C7 C8 C9 C10 -0.8(2) . . . . ?
C8 C9 C10 C11 1.13(19) . . . . ?
C9 C10 C11 C6 -0.04(17) . . . . ?
C9 C10 C11 C2 -179.58(11) . . . . ?
C7 C6 C11 C10 -1.37(16) . . . . ?
C5 C6 C11 C10 179.01(10) . . . . ?
C7 C6 C11 C2 178.19(10) . . . . ?
C5 C6 C11 C2 -1.43(16) . . . . ?
N1 C2 C11 C10 2.33(16) . . . . ?
C1 C2 C11 C10 -178.14(11) . . . . ?
N1 C2 C11 C6 -177.21(10) . . . . ?
C1 C2 C11 C6 2.31(15) . . . . ?
