(Acetonitrile-κ<i>N</i>)chloridobis[2-(pyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
Blasberg, Florian; Bats, Jan W.; Wagner, Matthias; Lerner, Hans-Wolfram; Acta Crystallographica Section E 67 (2011) m1837–m1838; doi:10.1107/S1600536811049373

data_2232969
_publ_section_title
;
 (Acetonitrile-\k<i>N</i>)chloridobis[2-(pyridin-2-yl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
;
_journal_coeditor_code           TK5023
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1837
_journal_page_last               m1838
_journal_paper_doi               10.1107/S1600536811049373
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ir (C11 H8 N)2 Cl (C2 H3 N)]'
_chemical_formula_moiety         'C24 H19 Cl Ir N3'
_chemical_formula_sum            'C24 H19 Cl Ir N3'
_chemical_formula_weight         577.07
_chemical_name_systematic
;
(Acetonitrile-\k<i>N</i>)chloridobis[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                   16.5255(8)
_cell_length_b                   14.6588(7)
_cell_length_c                   17.0536(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     4131.1(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_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      171(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44325
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1600
_diffrn_standards_number         754
_exptl_absorpt_coefficient_mu    6.608
_exptl_absorpt_correction_T_max  0.267
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0259
_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^)+(0.01P)^2^+6P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                3899
_reflns_number_total             4772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5023.cif
_cod_data_source_block           I
_cod_database_code               2232969
_cod_database_fobs_code          2232969