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_7004183
_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         'C10 H8 N4 O, H2 O'
_chemical_formula_sum            'C10 H10 N4 O2'
_chemical_formula_weight         218.22
_chemical_name_common
alpha-oximino(N-methyl-2-benzimidazolyl)-acetonitrile
_chemical_name_systematic
;
alpha-oximino(N-methyl-2-benzimidazolyl)-acetonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.67(2)
_cell_angle_beta                 109.370(18)
_cell_angle_gamma                99.79(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1446(18)
_cell_length_b                   8.587(2)
_cell_length_c                   8.988(2)
_cell_measurement_reflns_used    158
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.53
_cell_measurement_theta_min      6.17
_cell_volume                     503.7(2)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS-II image plate'
_diffrn_measurement_method
'\w scans, 160 frames at 2\% intervals, exposure time 8 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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13006
_diffrn_reflns_theta_full        34.75
_diffrn_reflns_theta_max         34.75
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.084(17)
_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   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4301
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                2326
_reflns_number_total             4301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803846e.txt
_cod_data_source_block           HBIMCO_H2O-final
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004183