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_2020312
_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_moiety         'C9 H9 N O Te'
_chemical_formula_sum            'C9 H9 N O Te'
_chemical_formula_weight         274.77
_chemical_name_systematic
;
2,3-Dihydro-1,5-benzotellurazepin-4(5<i>H</i>)-one
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.000(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.7404(3)
_cell_length_b                   9.6523(5)
_cell_length_c                   24.4699(10)
_cell_measurement_reflns_used    4220
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      68.7
_cell_measurement_theta_min      3.6
_cell_volume                     1818.20(14)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15400
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         69.252
_diffrn_reflns_theta_min         3.633
_exptl_absorpt_coefficient_mu    25.428
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_description       lath
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0390P)^2^+3.7101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                2723
_reflns_number_total             3304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3604sup1.cif
_cod_data_source_block           Junk60
_cod_depositor_comments
;Adding full bibliography for 2020311--2020312.cif.

 Adding full bibliography for 2020311--2020312.cif.
;
_cod_database_code               2020312
_cod_database_fobs_code          2020312
_shelx_estimated_absorpt_t_min   0.055
_shelx_estimated_absorpt_t_max   0.516
_shelx_hkl_checksum              10382
_shelx_res_checksum              20383