Synthesis and Characterization of Phosphorescent Cyclometalated Iridium Complexes
Sergey Lamansky; Peter Djurovich; Drew Murphy; Feras Abdel-Razzaq; Raymond Kwong; Irina Tsyba; Manfred Bortz; Becky Mui; Robert Bau; Mark E. Thompson; Inorganic Chemistry 40 (2001) 1704–1711; doi:10.1021/ic0008969

data_4319453
_publ_section_title
;
 Synthesis and Characterization of Phosphorescent Cyclometalated Iridium
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1704
_journal_page_last               1711
_journal_paper_doi               10.1021/ic0008969
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C27 H23 Ir N2 O2'
_chemical_formula_weight         599.67
_chemical_name_common            Ir(ppy)2(acac)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.171(3)
_cell_length_b                   10.086(2)
_cell_length_c                   16.613(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2206.9(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.074
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1410
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    6.077
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             1168
_refine_diff_density_max         6.181
_refine_diff_density_min         -3.571
_refine_diff_density_rms         0.436
_refine_ls_extinction_coef       0.0000(3)
_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_all   1.129
_refine_ls_goodness_of_fit_obs   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_restrained_S_obs      1.171
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_obs          0.0678
_refine_ls_shift/esd_max         -0.308
_refine_ls_shift/esd_mean        0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1690P)^2^+12.0805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2558
_refine_ls_wR_factor_obs         0.2199
_reflns_number_observed          1409
_reflns_number_total             2176
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0008969_1.cif
_cod_data_source_block           bk_difabs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1690P)^2^+12.0805P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1690P)^2^+12.0805P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319453