New, efficient electroluminescent materials based on organometallic Ir complexes
Grushin, Vladimir V.; Herron, Norman; LeCloux, Daniel D.; Marshall, William J.; Petrov, Viacheslav A.; Wang, Ying; Chemical Communications  (2001) 1494–; doi:10.1039/b103490c

data_7114781
_publ_section_title
;
 New, efficient electroluminescent materials based on organometallic Ir
 complexes
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1494
_journal_paper_doi               10.1039/b103490c
_journal_year                    2001
_chemical_formula_sum            'C40 H20 Cl F18 Ir N3 O0'
_chemical_formula_weight         1112.24
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            16
_cell_length_a                   25.010(3)
_cell_length_b                   25.010(3)
_cell_length_c                   25.010(3)
_cell_measurement_temperature    173(2)
_cell_volume                     15644(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            244961
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    3.604
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8592
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.000000(5)
_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   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          3.804
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+103.4978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                4153
_reflns_number_total             6485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103490c.txt
_cod_data_source_block           00096
_cod_database_code               7114781