(Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis[2-(5-methyl-3-phenylpyrazin-2-yl-κ<i>N</i>^1^)phenyl-κ<i>C</i>^1^]iridium(III)
Ge, Guo-Ping; Li, Chun-Yan; Gu, Cheng-Hao; Li, Mao-He; Xu, Xiao-Nan; Acta Crystallographica Section E 68 (2012) m306–; doi:10.1107/S1600536812006022

data_2233874
_publ_section_title
;
 (Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')bis[2-(5-methyl-3-phenylpyrazin-2-yl-\k<i>N</i>^1^)phenyl-\k<i>C</i>^1^]iridium(III)
;
_journal_coeditor_code           HY2507
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m306
_journal_paper_doi               10.1107/S1600536812006022
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ir (C17 H13 N2)2 (C5 H7 O2)]'
_chemical_formula_moiety         'C39 H33 Ir N4 O2'
_chemical_formula_sum            'C39 H33 Ir N4 O2'
_chemical_formula_weight         781.91
_chemical_name_systematic
;
(Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')bis[2-(5-methyl-3-phenylpyrazin-
2-yl-\k<i>N</i>^1^)phenyl-\k<i>C</i>^1^]iridium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.078(2)
_cell_length_b                   26.021(5)
_cell_length_c                   12.155(2)
_cell_measurement_reflns_used    6987
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      0.998
_cell_volume                     3366.6(12)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25384
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    4.006
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flaky
_exptl_crystal_F_000             1552.0
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0275P)^2^+3.1586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                4919
_reflns_number_total             5991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2507.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233874
_cod_database_fobs_code          2233874