Selective Placement of Bromide and Pinacolboronate Groups about a Tellurophene: New Building Blocks for Optoelectronic Applications
Torres Delgado, William; Shahin, Fatemeh; Ferguson, Michael J.; McDonald, Robert; He, Gang; Rivard, Eric; Organometallics 35 (2016) 2140–; doi:10.1021/acs.organomet.6b00362

data_4088728
_publ_section_title
;
 Selective Placement of Bromide and Pinacolboronate Groups about a
 Tellurophene: New Building Blocks for Optoelectronic Applications
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2140
_journal_paper_doi               10.1021/acs.organomet.6b00362
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C10 H15 B O2 Te'
_chemical_formula_sum            'C10 H15 B O2 Te'
_chemical_formula_weight         305.63
_chemical_name_common            BTe
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.2559(6)
_cell_length_b                   14.2559(6)
_cell_length_c                   23.5690(10)
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.66
_cell_volume                     4789.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38423
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.714
_diffrn_reflns_theta_min         1.669
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.8166
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3007
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+5.6607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2856
_reflns_number_total             3007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00362_si_002.cif
_cod_data_source_block           riv1440
_cod_original_cell_volume        4789.9(5)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4088728
_shelx_estimated_absorpt_t_min   0.538
_shelx_estimated_absorpt_t_max   0.725
_shelxl_version_number           2013-4
_shelx_res_checksum              94223
_shelx_hkl_checksum              99086