(Pyridine-2-aldoximato-κ^2^<i>N</i>,<i>N</i>')bis[2-(pyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
Pal, Satyanarayan; Singh, Bimal Chandra; Acta Crystallographica Section E 69 (2013) m159–; doi:10.1107/S1600536813004297

data_2237447
_publ_section_title
;
 (Pyridine-2-aldoximato-\k^2^<i>N</i>,<i>N</i>')bis[2-(pyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
;
_journal_coeditor_code           BG2497
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m159
_journal_paper_doi               10.1107/S1600536813004297
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ir (C11 H8 N)2 (C6 H5 N2 O)]'
_chemical_formula_moiety         'C28 H21 Ir N4 O'
_chemical_formula_sum            'C28 H21 Ir N4 O'
_chemical_formula_weight         621.71
_chemical_name_systematic
(Pyridine-2-aldoximato-\k^2^<i>N</i>,<i>N</i>')bis[2-(pyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 117.260(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4140(10)
_cell_length_b                   14.226(2)
_cell_length_c                   9.5510(10)
_cell_measurement_reflns_used    4353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      2.40
_cell_volume                     1137.0(2)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25091
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    5.901
_exptl_absorpt_correction_T_max  0.3317
_exptl_absorpt_correction_T_min  0.2012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.825
_refine_ls_abs_structure_details 'Flack (1983), 3193 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0158P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                5718
_reflns_number_total             6898
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2497.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237447
_cod_database_fobs_code          2237447