Using boryl-substitution and improved Suzuki-Miyaura cross-coupling to access new phosphorescent tellurophenes.
Braun, Christina A.; Martinek, Nicole; Zhou, Yuqiao; Ferguson, Michael J.; Rivard, Eric; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10210–10219; doi:10.1039/c9dt02095k

data_7700229
_publ_section_title
;
 Using boryl-substitution and improved Suzuki-Miyaura cross-coupling to
 access new phosphorescent tellurophenes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10210
_journal_page_last               10219
_journal_paper_doi               10.1039/c9dt02095k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C32 H44 B2 O2 Te'
_chemical_formula_sum            'C32 H44 B2 O2 Te'
_chemical_formula_weight         609.89
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc228b8z
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-05-07 deposited with the CCDC.    2019-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0095(3)
_cell_length_b                   12.3649(4)
_cell_length_c                   12.5793(4)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.66
_cell_measurement_theta_min      5.02
_cell_volume                     1556.90(8)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0180
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10692
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.077
_diffrn_reflns_theta_min         5.015
_exptl_absorpt_coefficient_mu    7.720
_exptl_absorpt_correction_T_max  0.7283
_exptl_absorpt_correction_T_min  0.5217
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       fragment
_exptl_crystal_F_000             628
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane'
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
; 
 Flack x determined using 1392 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.006(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3126
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0106P)^2^+0.3501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0399
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                3037
_reflns_number_total             3126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02095k2.cif
_cod_data_source_block           riv1898
_cod_depositor_comments
'Adding full bibliography for 7700228--7700231.cif.'
_cod_database_code               7700229
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              82842