Phosphorescence within benzotellurophenes and color tunable tellurophenes under ambient conditions
Gang He; Benjamin D. Wiltshire; Paul Choi; Aliaksandr Savin; Shuai Sun; Arash Mohammadpour; Michael J. Ferguson; Robert McDonald; Samira Farsinezhad; Alex Brown; Karthik Shankar; Eric Rivard; Chem.Commun. 51 (2015) 5444–; doi:10.1039/C4cc06529H

data_7116753
_publ_section_title
;
 Phosphorescence within benzotellurophenes and color tunable tellurophenes
 under ambient conditions
;
_journal_name_full               Chem.Commun.
_journal_page_first              5444
_journal_paper_doi               10.1039/C4cc06529H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C28 H34 B2 O4 Te'
_chemical_formula_sum            'C28 H34 B2 O4 Te'
_chemical_formula_weight         583.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 113.0417(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6313(6)
_cell_length_b                   21.4729(12)
_cell_length_c                   13.1595(7)
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.29
_cell_volume                     2764.4(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    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24418
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         1.897
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.8565
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       rod
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0383P)^2^+2.8177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5130
_reflns_number_total             6356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06529h2-3.cif
_cod_data_source_block           riv13g1
_cod_database_code               7116753
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.888
_shelxl_version_number           2013-3
_shelx_res_checksum              78870
_shelx_hkl_checksum              36206