(4-Chloroacetanilido-κ^2^<i>N</i>,<i>O</i>)bis[2-(pyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
Sun, Lijun; Zhang, Songlin; Song, Qijun; Acta Crystallographica Section E 69 (2013) m98–; doi:10.1107/S1600536813000433

data_2237373
_publ_section_title
;
 (4-Chloroacetanilido-\k^2^<i>N</i>,<i>O</i>)bis[2-(pyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
;
_journal_coeditor_code           PK2461
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m98
_journal_paper_doi               10.1107/S1600536813000433
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ir (C8 H7 Cl N O) (C11 H8 N)2]'
_chemical_formula_moiety         'C30 H23 Cl Ir N3 O'
_chemical_formula_sum            'C30 H23 Cl Ir N3 O'
_chemical_formula_weight         669.16
_chemical_name_systematic
;
(4-Chloroacetanilido-\k^2^<i>N</i>,<i>O</i>)bis[2-(pyridin-2-yl)phenyl-
\k^2^<i>C</i>^1^,<i>N</i>]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                   12.8391(15)
_cell_length_b                   11.0697(13)
_cell_length_c                   35.897(4)
_cell_measurement_reflns_used    15543
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     5101.9(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    '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_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            41875
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.367
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0063P)^2^+60.1899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                4140
_reflns_number_total             4668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2461.cif
_cod_data_source_block           I
_cod_original_cell_volume        5101.8(11)
_cod_database_code               2237373
_cod_database_fobs_code          2237373