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_4088729
_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         'C14 H21 B O2 Te'
_chemical_formula_sum            'C14 H21 B O2 Te'
_chemical_formula_weight         359.72
_chemical_name_common            BTe6H
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.1615(2)
_cell_length_b                   9.1615(2)
_cell_length_c                   36.3296(10)
_cell_measurement_reflns_used    9177
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.67
_cell_measurement_theta_min      2.43
_cell_volume                     3049.26(13)
_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'
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_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            21409
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.059
_diffrn_reflns_theta_min         4.869
_exptl_absorpt_coefficient_mu    15.327
_exptl_absorpt_correction_T_max  0.2778
_exptl_absorpt_correction_T_min  0.0477
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.191
_refine_diff_density_max         0.434
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.060(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+2.8836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0563
_reflns_Friedel_coverage         0.629
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3090
_reflns_number_total             3103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00362_si_002.cif
_cod_data_source_block           riv15f2
_cod_original_cell_volume        3049.27(18)
_cod_database_code               4088729
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.091
_shelx_estimated_absorpt_t_max   0.158
_shelx_res_checksum              86949
_shelx_hkl_checksum              21444