Probing the nature of peripheral boryl groups within luminescent tellurophenes.
Braun, Christina A.; Zomerman, Derek; de Aguiar, Inara; Qi, Yanyu; Delgado, William Torres; Ferguson, Michael J.; McDonald, Robert; de Souza, Gabriel L. C.; He, Gang; Brown, Alex; Rivard, Eric; Faraday discussions 196 (2017) 255–268; doi:10.1039/c6fd00172f

data_1543746
_publ_section_title
;
 Probing the nature of peripheral boryl groups within luminescent
 tellurophenes.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              255
_journal_page_last               268
_journal_paper_doi               10.1039/c6fd00172f
_journal_volume                  196
_journal_year                    2017
_chemical_formula_moiety         'C28 H32 B2 O4, C7 H8'
_chemical_formula_sum            'C35 H40 B2 O4'
_chemical_formula_weight         546.29
_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
_audit_update_record
;
2016-06-23 deposited with the CCDC.
2016-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                92.3795(18)
_cell_angle_beta                 95.9413(18)
_cell_angle_gamma                110.1138(17)
_cell_formula_units_Z            1
_cell_length_a                   6.3523(2)
_cell_length_b                   8.0207(2)
_cell_length_c                   16.3894(4)
_cell_measurement_reflns_used    4771
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.15
_cell_measurement_theta_min      2.72
_cell_volume                     777.24(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.963
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5411
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.290
_diffrn_reflns_theta_min         2.720
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       plate
_exptl_crystal_F_000             292
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0978P)^2^+0.2157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2310
_reflns_number_total             2953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6fd00172f2.cif
_cod_data_source_block           riv15d7
_cod_depositor_comments
'Adding full bibliography for 1543746--1543748.cif.'
_cod_database_code               1543746
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              12976