(Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[2-(naphth[1,2-<i>d</i>][1,3]oxazol-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
Yin, Guojie; Acta Crystallographica Section E 67 (2011) m1305–; doi:10.1107/S1600536811034222

data_2231689
_publ_section_title
;
 (Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')bis[2-(naphth[1,2-<i>d</i>][1,3]oxazol-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
;
_journal_coeditor_code           SI2371
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1305
_journal_paper_doi               10.1107/S1600536811034222
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ir (C17 H10 N O)2 (C5 H7 O2)]'
_chemical_formula_moiety         'C39 H27 Ir N2 O4'
_chemical_formula_sum            'C39 H27 Ir N2 O4'
_chemical_formula_weight         779.83
_chemical_name_systematic
;
(Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')bis[2-(naphth[1,2-
<i>d</i>][1,3]oxazol-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.026(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.640(3)
_cell_length_b                   17.384(3)
_cell_length_c                   21.461(4)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     6184.1(19)
_computing_cell_refinement       'SAINT (Bruker 2001)'
_computing_data_collection       'SMART (Bruker 2001)'
_computing_data_reduction        'SAINT (Bruker 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28178
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.364
_exptl_absorpt_correction_T_max  0.4757
_exptl_absorpt_correction_T_min  0.3543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.6500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                6091
_reflns_number_total             7558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2371.cif
_cod_data_source_block           I
_cod_original_cell_volume        6184.3(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2231689
_cod_database_fobs_code          2231689