5,6-Dimethylbenzo[d][1,3]oxatellurole
Ponzo, Samantha; Turner, Alanna; Fronczek, Frank R.; Junk, Thomas; IUCrData 9 (2024) x231076–; doi:10.1107/S2414314623010763

data_1570704
_publ_section_title
;
 5,6-Dimethylbenzo[d][1,3]oxatellurole
;
_journal_coeditor_code           HB4459
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x231076
_journal_paper_doi               10.1107/S2414314623010763
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C9 H10 O Te'
_chemical_formula_moiety         'C9 H10 O Te'
_chemical_formula_sum            'C9 H10 O Te'
_chemical_formula_weight         261.77
_chemical_name_systematic
;
5,6-Dimethylbenzo[<i>d</i>][1,3]oxatellurole
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6947(12)
_cell_length_b                   23.467(2)
_cell_length_c                   5.2287(6)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      30.84
_cell_measurement_theta_min      2.37
_cell_volume                     1680.4(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX4 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon III C14'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'I\mS 3.0 microfocus'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            83209
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         31.278
_diffrn_reflns_theta_min         2.347
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.701
_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    2.069
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.742
_refine_diff_density_min         -1.278
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         11161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0081P)^2^+1.4627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                9763
_reflns_number_total             11161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4459.cif
_cod_data_source_block           I
_cod_original_cell_volume        1680.3(3)
_cod_database_code               1570704
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.852
_shelx_hkl_checksum              71545
_shelx_res_checksum              11610