<i>cis</i>-(3-Methylpentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')bis(2-phenylpyridine-κ^2^<i>C</i>,<i>N</i>)iridium(III)
Kim, Tae-Jeong; Lee, Uk; Acta Crystallographica Section E 62 (2006) m2244–m2245; doi:10.1107/S160053680603234X

data_2210077
_publ_section_title
<i>cis</i>-(3-Methylpentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')bis(2-phenylpyridine-\k^2^<i>C</i>,<i>N</i>)iridium(III)
_journal_coeditor_code           BH2036
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2244
_journal_page_last               m2245
_journal_paper_doi               10.1107/S160053680603234X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ir (C11 H8 N)2 (C6 H9 O2)]'
_chemical_formula_moiety         'C28 H25 Ir N2 O2'
_chemical_formula_sum            'C28 H25 Ir N2 O2'
_chemical_formula_weight         613.70
_chemical_name_systematic
;
cis-(3-Methylpentane-2,4-dionato-\k^2^O,O')bis(2-phenylpyridine-
\k^2^C,N)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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.678(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.589(2)
_cell_length_b                   9.589(2)
_cell_length_c                   20.993(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.4
_cell_measurement_theta_min      9.6
_cell_volume                     2331.9(7)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe STADI-4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5327
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.754
_exptl_absorpt_correction_T_max  0.5807
_exptl_absorpt_correction_T_min  0.3462
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tetragonal prism'
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.712
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0265P)^2^+4.2427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                4152
_reflns_number_total             5327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210077
_cod_database_fobs_code          2210077