(3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olato-κ^2^<i>O</i>,<i>O</i>)bis[2-(2-pyridyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
Luo, Kaijun; Jia, Juan; Chen, Yanfang; Luo, Daibing; Acta Crystallographica Section E 67 (2011) m1513–; doi:10.1107/S1600536811039262

data_2232461
_publ_section_title
;
 (3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olato-\k^2^<i>O</i>,<i>O</i>)bis[2-(2-pyridyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
;
_journal_coeditor_code           SU2315
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1513
_journal_paper_doi               10.1107/S1600536811039262
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ir (C11 H8 N)2 (C17 H19 O2)]'
_chemical_formula_moiety         'C39 H35 Ir N2 O2'
_chemical_formula_sum            'C39 H35 Ir N2 O2'
_chemical_formula_weight         755.89
_chemical_name_systematic
;
(3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olato-
\k^2^<i>O</i>,<i>O</i>)bis[2-(2-pyridyl)phenyl-
\k^2^<i>C</i>^1^,<i>N</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                 101.755(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4569(6)
_cell_length_b                   15.0979(9)
_cell_length_c                   19.9110(11)
_cell_measurement_reflns_used    6379
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.4522
_cell_measurement_theta_min      2.8878
_cell_volume                     3077.6(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_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      296(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12765
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    4.377
_exptl_absorpt_correction_T_max  0.4326
_exptl_absorpt_correction_T_min  0.3018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                4631
_reflns_number_total             6233
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2315.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232461
_cod_database_fobs_code          2232461