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_7114783
_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            'C28.67 H18 Cl0.67 F6 Ir0.67 N2 O2'
_chemical_formula_weight         688.22
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   14.6920(19)
_cell_length_b                   14.6920(19)
_cell_length_c                   21.452(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4010.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52305
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.482
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2020
_refine_diff_density_max         3.834
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.675(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6552
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+12.4453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                5436
_reflns_number_total             6552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103490c.txt
_cod_data_source_block           00320
_cod_database_code               7114783