(Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis{5-fluoro-2-[3-(4-fluorophenyl)pyrazin-2-yl]phenyl-κ^2^<i>N</i>^1^,<i>C</i>^1^}iridium(III)
Ge, Guo-Ping; Li, Chun-Yan; Acta Crystallographica Section E 68 (2012) m1079–; doi:10.1107/S1600536812031546

data_2235863
_publ_section_title
;
 (Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')bis{5-fluoro-2-[3-(4-fluorophenyl)pyrazin-2-yl]phenyl-\k^2^<i>N</i>^1^,<i>C</i>^1^}iridium(III)
;
_journal_coeditor_code           HY2570
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1079
_journal_paper_doi               10.1107/S1600536812031546
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ir (C16 H9 F2 N2)2 (C5 H7 O2)]'
_chemical_formula_moiety         'C37 H25 F4 Ir N4 O2'
_chemical_formula_sum            'C37 H25 F4 Ir N4 O2'
_chemical_formula_weight         825.83
_chemical_name_systematic
;
(Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')bis{5-fluoro-2-[3-(4-
fluorophenyl)pyrazin-2-yl]phenyl-\k^2^<i>N</i>^1^,<i>C</i>^1^}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                 105.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.030(4)
_cell_length_b                   10.010(2)
_cell_length_c                   16.118(3)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.26
_cell_volume                     3268.3(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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14813
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    4.148
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             1616.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.147
_refine_diff_density_min         -2.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0468P)^2^+2.1663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                3573
_reflns_number_total             3714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2570.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235863
_cod_database_fobs_code          2235863