Crystal structure of chlorido-(dimethyl sulfoxide-κ<i>S</i>)bis-[4-(pyridin-2-yl)benzaldehyde-κ<sup>3</sup><i>C</i><sup>2</sup>,<i>N</i>]iridium(III) aceto-nitrile monosolvate.
Peloquin, Andrew J.; Smith, Madelyn B.; Balaich, Gary J.; Iacono, Scott T.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1279–1281; doi:10.1107/S2056989017010945

data_2311399
_publ_section_title
;
 Crystal structure of chlorido-(dimethyl
 sulfoxide-\k<i>S</i>)bis-[4-(pyridin-2-yl)benzaldehyde-\k<sup>3</sup><i>C</i><sup>2</sup>,<i>N</i>]iridium(III)
 aceto-nitrile monosolvate.
;
_journal_coeditor_code           WM5400
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1279
_journal_page_last               1281
_journal_paper_doi               10.1107/S2056989017010945
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ir Cl (C12 H8 N O)2 (C2 H6 O S)], C2 H3 N1'
_chemical_formula_moiety         'C26 H22 Cl Ir N2 O3 S, C2 H3 N1'
_chemical_formula_sum            'C28 H25 Cl Ir N3 O3 S'
_chemical_formula_weight         711.22
_chemical_name_systematic
;Chlorido(dimethyl
sulfoxide-\k<i>S</i>)bis[4-(pyridin-2-yl)benzaldehyde-\k^2^<i>C</i>^3^,<i>N</i>]iridium(III) acetonitrile monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.5367(15)
_cell_angle_beta                 105.1501(14)
_cell_angle_gamma                109.3176(14)
_cell_formula_units_Z            2
_cell_length_a                   8.7837(12)
_cell_length_b                   12.0910(16)
_cell_length_c                   14.0097(19)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.9470
_cell_measurement_theta_min      2.5471
_cell_volume                     1316.1(3)
_computing_cell_refinement
;
SAINT  (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT  (Bruker, 2017)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and
<i>Mercury</i> (Macrae <i>et al</i>., 2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28976
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    5.289
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.166
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.647
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.681
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.681
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0365
_reflns_number_gt                6828
_reflns_number_total             6983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5400sup1.cif
_cod_data_source_block           I
_cod_database_code               2311399
_shelx_hkl_checksum              62678
_shelx_res_checksum              11908