<i>mer</i>-Trichloro(dimethyl sulfoxide-κ<i>S</i>)-<i>cis</i>-bis(1-methylimidazole-κ<i>N</i>^3^)iridium(III)
Ahrens, Sebastian; Strassner, Thomas; Acta Crystallographica Section E 63 (2007) m100–m101; doi:10.1107/S1600536806051944

data_2211933
_publ_section_title
;<i>mer</i>-Trichloro(dimethyl
 sulfoxide-\k<i>S</i>)-<i>cis</i>-bis(1-methylimidazole-\k<i>N</i>^3^)iridium(III)
;
_journal_coeditor_code           SG2108
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m100
_journal_page_last               m101
_journal_paper_doi               10.1107/S1600536806051944
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ir Cl3 (C4 H6 N2)2 (C2 H6 O1 S1)]'
_chemical_formula_moiety         'C10 H18 Cl3 Ir N4 O S'
_chemical_formula_sum            'C10 H18 Cl3 Ir N4 O S'
_chemical_formula_weight         540.92
_chemical_name_systematic
;
mer-Trichloro(dimethyl
sulfoxide-\kS)-cis-bis(1-methylimidazole-\kN^3^)iridium(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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
_cell_angle_beta                 113.900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.7410(10)
_cell_length_b                   8.6140(10)
_cell_length_c                   13.6670(10)
_cell_measurement_reflns_used    186
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      23.646
_cell_measurement_theta_min      3.940
_cell_volume                     3308.7(5)
_computing_cell_refinement       'dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f? \w?'
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28714
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    8.681
_exptl_absorpt_correction_T_max  0.7013
_exptl_absorpt_correction_T_min  0.1086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+12.7531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                3155
_reflns_number_total             3734
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2108.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211933
_cod_database_fobs_code          2211933