Unexpected ring closures leading to 2-N,N-dialkylaminoareno[1,3]tellurazoles
Pierre, Johan; Hill, Zachary M.; Fronczek, Frank R.; Junk, Thomas; New Journal of Chemistry 46 (2022) 22533–22538; doi:10.1039/D2NJ03234A

data_7062025
_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         'C9 H10 N2 Te'
_chemical_formula_sum            'C9 H10 N2 Te'
_chemical_formula_weight         273.79
_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
_audit_update_record
;
2022-06-23 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    90.0(5)
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_cell_measurement_theta_min      3.01
_cell_volume                     908.80(16)
_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 0.987
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w 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  0.0552
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83613
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_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         47.461
_diffrn_reflns_theta_min         2.361
_exptl_absorpt_coefficient_mu    3.217
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
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_refine_diff_density_max         1.009
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_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         8396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0075P)^2^+0.2906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6766
_reflns_number_total             8396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03234a2.cif
_cod_data_source_block           Junk88
_cod_depositor_comments
'Adding full bibliography for 7062025--7062026.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062025
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.806
_shelx_res_checksum              45526