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_4088730
_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         'C28 H48 B4 O8 Se'
_chemical_formula_sum            'C28 H48 B4 O8 Se'
_chemical_formula_weight         634.86
_chemical_name_common            4BSe
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.7232(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4690(11)
_cell_length_b                   13.8325(14)
_cell_length_c                   11.9952(12)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.27
_cell_volume                     1706.7(3)
_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    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39904
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_min         1.728
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.7923
_exptl_absorpt_correction_T_min  0.7156
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       fragment
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.304
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
; 
 Flack x determined using 3460 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.035(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7793
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0391P)^2^+0.0327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                7534
_reflns_number_total             7793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00362_si_002.cif
_cod_data_source_block           riv13b4
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4088730
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.723
_shelxl_version_number           2013-3
_shelx_res_checksum              52656
_shelx_hkl_checksum              35393