(Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[5-methoxy-2-(naphth[1,2-<i>d</i>][1,3]oxazol-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
Li, Song; Yin, Guo-Jie; Wang, Shi-Min; Zhou, Yuan-Yuan; Acta Crystallographica Section E 67 (2011) m1343–; doi:10.1107/S1600536811035690

data_2232045
_publ_section_title
;
 (Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')bis[5-methoxy-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           RZ2632
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1343
_journal_paper_doi               10.1107/S1600536811035690
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ir (C18 H12 N O2)2 (C5 H7 O2)]'
_chemical_formula_moiety         'C41 H31 Ir N2 O6'
_chemical_formula_sum            'C41 H31 Ir N2 O6'
_chemical_formula_weight         839.88
_chemical_name_systematic
;
(Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')bis[5-methoxy-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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.618(3)
_cell_length_b                   11.455(2)
_cell_length_c                   18.993(4)
_cell_measurement_reflns_used    168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     3302.7(13)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40039
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.097
_exptl_absorpt_correction_T_max  0.4946
_exptl_absorpt_correction_T_min  0.3729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.791
_refine_ls_extinction_coef       0.000124
_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   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+2.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                7275
_reflns_number_total             7866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz2632.cif
_cod_data_source_block           I
_cod_original_cell_volume        3302.5(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232045
_cod_database_fobs_code          2232045