2,4,6-Tri-<i>tert</i>-butylbenzenetellurenyl iodide
Klapötke, Thomas M.; Krumm, Burkhard; Schwab, Ingo; Acta Crystallographica Section E 61 (2005) o4045–o4046; doi:10.1107/S1600536805035841

data_2207447
_publ_section_title
;
 2,4,6-Tri-<i>tert</i>-butylbenzenetellurenyl iodide
;
_journal_coeditor_code           BT6772
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4045
_journal_page_last               o4046
_journal_paper_doi               10.1107/S1600536805035841
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H29 I Te'
_chemical_formula_moiety         'C18 H29 I Te'
_chemical_formula_sum            'C18 H29 I Te'
_chemical_formula_weight         499.93
_chemical_name_common            'supermesitylenetellurenyl iodide'
_chemical_name_systematic
;
2,4,6-tri-tert-butylbenzenetellurenyl iodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.805(4)
_cell_length_b                   6.0230(12)
_cell_length_c                   18.504(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.3
_cell_volume                     1951.3(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'IPDS EXPOSE (Stoe & Cie, 1996)'
_computing_data_reduction
;
SCALEPACK and DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13085
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    3.10
_exptl_absorpt_correction_T_max  0.8766
_exptl_absorpt_correction_T_min  0.5426
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-SHAPE (Stoe & Cie, 1997) and X-RED  (Stoe & Cie, 1997)]'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.648
_refine_diff_density_min         -1.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0328P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                3019
_reflns_number_total             3761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6772.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207447
_cod_database_fobs_code          2207447