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_1543747
_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         'C42 H72 B2 N4 O4 Te, 2(C4 H10 O)'
_chemical_formula_sum            'C50 H92 B2 N4 O6 Te'
_chemical_formula_weight         994.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.0441(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8131(3)
_cell_length_b                   11.1794(2)
_cell_length_c                   26.4236(5)
_cell_measurement_reflns_used    9429
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.76
_cell_measurement_theta_min      4.60
_cell_volume                     5549.55(17)
_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, 2015)'
_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       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19362
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.045
_diffrn_reflns_theta_min         3.350
_exptl_absorpt_coefficient_mu    4.588
_exptl_absorpt_correction_T_max  0.7017
_exptl_absorpt_correction_T_min  0.3735
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+4.8857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5586
_reflns_number_total             5624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6fd00172f2.cif
_cod_data_source_block           riv1675
_cod_depositor_comments
'Adding full bibliography for 1543746--1543748.cif.'
_cod_database_code               1543747
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.354
_shelx_estimated_absorpt_t_max   0.533
_shelx_res_checksum              15489