Square-Planar Bis(triisopropylstibine)(olefin)iridium(I) Complexes and Their Rearrangement to (η3-Allyl)hydridoiridium(III) Isomers
Ortmann, Dagmara A.; Gevert, Olaf; Laubender, Matthias; Werner, Helmut; Organometallics 20 (2001) 1776–; doi:10.1021/om001078r

data_4077276
_publ_section_title
;
 Square-Planar Bis(triisopropylstibine)(olefin)iridium(I) Complexes and
 Their Rearrangement to (\h3-Allyl)hydridoiridium(III) Isomers
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1776
_journal_paper_doi               10.1021/om001078r
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C26 H56 Cl Ir Sb2'
_chemical_formula_weight         839.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.985(9)
_cell_length_b                   20.150(9)
_cell_length_c                   9.374(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      10.00
_cell_volume                     3208(2)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'BEGIN (SDP)'
_computing_molecular_graphics    'ZORTEP (Zsolnai)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'CAD4 (Enraf-Nonius)'
_diffrn_measurement_method       Omega-Theta-Scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            6495
_diffrn_reflns_theta_max         31.89
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        6.7
_diffrn_standards_interval_count 3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  100.00
_exptl_absorpt_correction_T_min  81.48
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.003
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.013
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_obs          0.0407
_refine_ls_shift/esd_max         0.048
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+9.2263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1136
_refine_ls_wR_factor_obs         0.0864
_reflns_number_observed          2770
_reflns_number_total             4245
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om001078r.cif
_cod_data_source_block           5a
_cod_original_cell_volume        3208.1(24)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4077276