Benz(2-heteroaryl)cyanoximes and their Tl(i) complexes: new room temperature blue emitters
Ilkun, Olesya T.; Archibald, Stephen J.; Barnes, Charles L.; Gerasimchuk, Nikolay; Biagioni, Richard; Silchenko, Svitlana; Gerasimchuk, Olga A.; Nemykin, Victor N.; Dalton Transactions  (2008) 5715–5729; doi:10.1039/b803846e

data_7004185
_publ_section_title
;
 Benz(2-heteroaryl)cyanoximes and their Tl(i) complexes: new room
 temperature blue emitters
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              5715
_journal_page_last               5729
_journal_paper_doi               10.1039/b803846e
_journal_year                    2008
_chemical_formula_moiety         'C9 H4 N3 O S Tl'
_chemical_formula_sum            'C9 H4 N3 O S Tl'
_chemical_formula_weight         406.58
_chemical_name_common            Tl-BTCO
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.150(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8621(17)
_cell_length_b                   4.4277(3)
_cell_length_c                   15.0453(15)
_cell_measurement_reflns_used    336
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.29
_cell_measurement_theta_min      6.32
_cell_volume                     990.05(16)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP III (Farrugia, 1997)'
_computing_publication_material
'SHELXL97(Sheldrick, 1997) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-II image plate'
_diffrn_measurement_method
'\w scans, 220 frames at 1\% intervals, exposure time 2 minutes'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19093
_diffrn_reflns_theta_full        34.78
_diffrn_reflns_theta_max         34.78
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    16.496
_exptl_absorpt_correction_T_max  0.2167
_exptl_absorpt_correction_T_min  0.0536
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.949
_refine_diff_density_min         -2.528
_refine_diff_density_rms         0.423
_refine_ls_extinction_coef       0.0144(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1212P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                2987
_reflns_number_total             4236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803846e.txt
_cod_data_source_block           Tl(BTCO)-final
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7004185