Iridium Coordination Compounds of Stanna-closo-dodecaborate
Kirchmann, Marius; Fleischhauer, Sebastian; Wesemann, Lars; Organometallics 27 (2008) 2803–; doi:10.1021/om8001679

data_4071432
_publ_section_title
;
 Iridium Coordination Compounds of Stanna-closo-dodecaborate
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2803
_journal_paper_doi               10.1021/om8001679
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C38 H41 B11 Ir O2 P2 Sn, C8 H20 N'
_chemical_formula_sum            'C46 H61 B11 Ir N O2 P2 Sn'
_chemical_formula_weight         1151.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.381(5)
_cell_length_b                   14.880(3)
_cell_length_c                   13.831(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2522.6(14)
_computing_cell_refinement       'Stoe X-Area 1.26'
_computing_data_collection       'Stoe X-Area 1.26'
_computing_data_reduction        'SToe X-Area 1.26'
_computing_molecular_graphics    'ORTEP 3'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       \w-scans
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30351
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         5.68
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_T_max  0.6565
_exptl_absorpt_correction_T_min  0.3800
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-Red, X-Shape'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.841
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9441
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0288P)^2^+4.3542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                8935
_reflns_number_total             9441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8001679-file001.cif
_cod_data_source_block           compound3
_cod_original_cell_volume        2522.8(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4071432