The first crystal structures of six- and seven-membered tellurium- and nitrogen-containing (Te—N) heterocycles: 2<i>H</i>-1,4-benzotellurazin-3(4<i>H</i>)-one and 2,3-dihydro-1,5-benzotellurazepin-4(5<i>H</i>)-one
Myers, Joshua P.; Fronczek, Frank R.; Junk, Thomas; Acta Crystallographica Section C 72 (2016) 1–5; doi:10.1107/S2053229615022378

data_2020311
_publ_section_title
;
 The first crystal structures of six- and seven-membered tellurium- and
 nitrogen-containing (Te---N) heterocycles:
 2<i>H</i>-1,4-benzotellurazin-3(4<i>H</i>)-one and
 2,3-dihydro-1,5-benzotellurazepin-4(5<i>H</i>)-one
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1
_journal_page_last               5
_journal_paper_doi               10.1107/S2053229615022378
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C8 H7 N O Te'
_chemical_formula_moiety         'C8 H7 N O Te'
_chemical_formula_sum            'C8 H7 N O Te'
_chemical_formula_weight         260.75
_chemical_name_systematic
;
2<i>H</i>-1,4-Benzotellurazin-3(4<i>H</i>)-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.291(9)
_cell_angle_beta                 86.833(5)
_cell_angle_gamma                65.990(6)
_cell_formula_units_Z            4
_cell_length_a                   6.5667(9)
_cell_length_b                   7.8920(10)
_cell_length_c                   17.2051(15)
_cell_measurement_reflns_used    4598
_cell_measurement_temperature    180.0(5)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     812.95(17)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      180.0(5)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8596
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         2.827
_exptl_absorpt_coefficient_mu    3.596
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(HKL SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_description       fragment
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.918
_refine_ls_extinction_coef       0.0070(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0335
_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/[\s^2^(Fo^2^)+(0.0142P)^2^+2.9489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                7392
_reflns_number_total             8596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3604sup1.cif
_cod_data_source_block           Junk58
_cod_depositor_comments
;Adding full bibliography for 2020311--2020312.cif.

 Adding full bibliography for 2020311--2020312.cif.
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_cod_database_code               2020311
_cod_database_fobs_code          2020311
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.841
_shelx_hkl_checksum              26717
_shelx_res_checksum              7024