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_4319454
_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            'C29 H26 Ir N2 O2'
_chemical_formula_weight         626.72
_chemical_name_common            (ptpy)2Ir(acac)
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                64.340(6)
_cell_angle_beta                 76.153(9)
_cell_angle_gamma                87.211(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6974(17)
_cell_length_b                   11.6164(14)
_cell_length_c                   12.3706(14)
_cell_measurement_temperature    173
_cell_volume                     1217.2(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3745
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    5.514
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   difabs
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.725
_refine_ls_goodness_of_fit_obs   0.686
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.725
_refine_ls_restrained_S_obs      0.686
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_obs          0.0270
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0900
_refine_ls_wR_factor_obs         0.0805
_reflns_number_observed          3745
_reflns_number_total             4663
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0008969_2.cif
_cod_data_source_block           difabs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+0.0000P] 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^)+(0.1083P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1217.2(4)
_cod_database_code               4319454