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_1543748
_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         'C31 H52 B2 N2 O4 Te'
_chemical_formula_sum            'C31 H52 B2 N2 O4 Te'
_chemical_formula_weight         665.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 93.2679(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3086(2)
_cell_length_b                   15.0795(3)
_cell_length_c                   21.3795(4)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.79
_cell_measurement_theta_min      3.59
_cell_volume                     3318.01(11)
_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    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18158
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.978
_diffrn_reflns_theta_min         3.589
_exptl_absorpt_coefficient_mu    7.350
_exptl_absorpt_correction_T_max  0.5988
_exptl_absorpt_correction_T_min  0.1784
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1384
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.468
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0355P)^2^+1.9906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6523
_reflns_number_total             6668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6fd00172f2.cif
_cod_data_source_block           riv1694
_cod_depositor_comments
'Adding full bibliography for 1543746--1543748.cif.'
_cod_database_code               1543748
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.140
_shelx_estimated_absorpt_t_max   0.463
_shelx_res_checksum              3366