Direct Synthesis and Bonding Properties of the First μ(2)-η(2),η(2)-Allyl-Bridged Diiridium Complex.
Riener, Korbinian; Zimmermann, Teresa K.; Pöthig, Alexander; Herrmann, Wolfgang A.; Kühn, Fritz E; Inorganic chemistry  (2015) 150507080818000–; doi:10.1021/acs.inorgchem.5b00671

data_4342973
_publ_section_title
;
 Direct Synthesis and Bonding Properties of the First
 \m(2)-\h(2),\h(2)-Allyl-Bridged Diiridium Complex.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              150507080818000
_journal_paper_doi               10.1021/acs.inorgchem.5b00671
_journal_year                    2015
_chemical_formula_moiety         'C21 H32 Cl Ir2 O2, C8 H12 Cl2 Ir'
_chemical_formula_sum            'C29 H44 Cl3 Ir3 O2'
_chemical_formula_weight         1107.65
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1554(5)
_cell_length_b                   17.0293(4)
_cell_length_c                   17.3067(3)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.2527
_cell_measurement_theta_min      2.3536
_cell_volume                     6529.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50059
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    12.467
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5982
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0190P)^2^+12.8084P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                4967
_reflns_number_total             5982
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5b00671_si_002.cif
_cod_data_source_block           rieko8_0ma_sq
_cod_database_code               4342973
_shelxl_version_number           2014-1
_shelx_res_checksum              38112
_shelx_hkl_checksum              86683
_shelx_fab_checksum              1384