[2,6-Difluoro-3-(pyridin-2-yl-κ<i>N</i>)pyridin-4-yl-κ<i>C</i>^4^](pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')iridium(III)
Luo, Kaijun; Zhang, Chenyang; Jia, Juan; Luo, Daibing; Acta Crystallographica Section E 69 (2013) m590–; doi:10.1107/S1600536813026160

data_2238710
_publ_section_title
;
 [2,6-Difluoro-3-(pyridin-2-yl-\k<i>N</i>)pyridin-4-yl-\k<i>C</i>^4^](pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')iridium(III)
;
_journal_coeditor_code           BX2449
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m590
_journal_paper_doi               10.1107/S1600536813026160
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ir (C10 H5 F2 N2)2 (C5 H7 O2)]'
_chemical_formula_moiety         'C25 H17 F4 Ir N4 O2'
_chemical_formula_sum            'C25 H17 F4 Ir N4 O2'
_chemical_formula_weight         673.63
_chemical_name_systematic
'[2,6-Difluoro-3-(pyridin-2-yl-\k<i>N</i>)pyridin-4-yl-\k<i>C</i>^4^](pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</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'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.371(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7126(2)
_cell_length_b                   18.2039(5)
_cell_length_c                   16.3534(4)
_cell_measurement_reflns_used    3878
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0513
_cell_measurement_theta_min      2.9791
_cell_volume                     2265.37(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9371
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    5.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.967
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                3736
_reflns_number_total             4628
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2449.cif
_cod_data_source_block           I
_cod_original_cell_volume        2265.38(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238710