Facile Access to Unsymmetrically Substituted Tellurium-Boron based Heterocycles
Tsao, Fu An; Stephan, Douglas W.; Chem. Commun.  (2017) –; doi:10.1039/C7CC03648E

data_7120160
_publ_section_title
;
 Facile Access to Unsymmetrically Substituted Tellurium-Boron based
 Heterocycles
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03648E
_journal_year                    2017
_chemical_formula_sum            'C29 H17 B Br F5 O Te'
_chemical_formula_weight         694.74
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.855(14)
_cell_angle_beta                 84.261(14)
_cell_angle_gamma                76.347(14)
_cell_formula_units_Z            2
_cell_length_a                   6.606(2)
_cell_length_b                   11.962(4)
_cell_length_c                   16.824(5)
_cell_measurement_reflns_used    8246
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.43
_cell_volume                     1285.4(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21931
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_min         1.752
_exptl_absorpt_coefficient_mu    2.770
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6715
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0385P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5085
_reflns_number_total             5949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03648e3.cif
_cod_data_source_block           JT055_0m_a
_cod_original_cell_volume        1285.5(7)
_cod_database_code               7120160
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              63299
_shelx_hkl_checksum              31527