Bis[3,5-difluoro-2-(2-pyridyl)phenyl](picolinato)iridium(III)
Xu, Mao-Liang; Che, Guang-Bo; Li, Xiu-Ying; Xiao, Qi; Acta Crystallographica Section E 65 (2009) m28–; doi:10.1107/S160053680804083X

data_2220426
_publ_section_title
;
 Bis[3,5-difluoro-2-(2-pyridyl)phenyl](picolinato)iridium(III)
;
_journal_coeditor_code           BT2823
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m28
_journal_paper_doi               10.1107/S160053680804083X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ir (C11 H6 F2 N)2 (C6 H4 N O2)]'
_chemical_formula_moiety         'C28 H16 F4 Ir N3 O2'
_chemical_formula_sum            'C28 H16 F4 Ir N3 O2'
_chemical_formula_weight         694.64
_chemical_name_systematic
;
Bis[3,5-difluoro-2-(2-pyridyl)phenyl](picolinato)iridium(III)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.469(3)
_cell_length_b                   14.677(3)
_cell_length_c                   19.612(4)
_cell_measurement_reflns_used    2859
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     4740.5(16)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_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      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43036
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.698
_exptl_absorpt_correction_T_max  0.284
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.221
_refine_diff_density_max         2.312
_refine_diff_density_min         -1.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.014P)^2^+17.09P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                4239
_reflns_number_total             5410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2823.cif
_cod_data_source_block           I
_cod_original_cell_volume        4740.3(16)
_cod_database_code               2220426
_cod_database_fobs_code          2220426