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_7116754
_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      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
_cell_angle_alpha                75.2698(17)
_cell_angle_beta                 82.0304(19)
_cell_angle_gamma                80.2126(19)
_cell_formula_units_Z            2
_cell_length_a                   7.0792(11)
_cell_length_b                   12.1454(19)
_cell_length_c                   16.953(3)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.38
_cell_volume                     1382.2(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 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_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  0.0926
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47499
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.606
_diffrn_reflns_theta_min         1.751
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.4698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       fragment
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0446P)^2^+0.3629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5781
_reflns_number_total             6307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06529h2-3.cif
_cod_data_source_block           riv14b1
_cod_database_code               7116754
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.935
_shelxl_version_number           2014-3
_shelx_res_checksum              41145
_shelx_hkl_checksum              23850