Novel Approach to Multimetal Metallaborane Clusters. Synthesis of Hypoelectronicnido-Cp*3IrRu2B5H9from the Reaction ofarachno-Cp*IrB3H9withnido-(Cp*RuH)2B3H7
Mavunkal, Ipe J.; Noll, Bruce C.; Meijboom, Reinout; Muller, Alfred; Fehlner, Thomas P.; Organometallics 25 (2006) 2906–; doi:10.1021/om060213i

data_4075326
_publ_section_title
;
 Novel Approach to Multimetal Metallaborane Clusters. Synthesis of
 Hypoelectronicnido-Cp*3IrRu2B5H9from the Reaction
 ofarachno-Cp*IrB3H9withnido-(Cp*RuH)2B3H7
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2906
_journal_paper_doi               10.1021/om060213i
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C30 H50 B5 Ir Ru2'
_chemical_formula_sum            'C30 H50 B5 Ir Ru2'
_chemical_formula_weight         859.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.39(3)
_cell_angle_beta                 94.38(3)
_cell_angle_gamma                110.44(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4700(17)
_cell_length_b                   10.930(2)
_cell_length_c                   18.240(4)
_cell_measurement_reflns_used    8413
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.466
_cell_measurement_theta_min      2.589
_cell_volume                     1576.7(6)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)/enCIFer (CCDC, 2004)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker d8-ApexII CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60898
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.99
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens KFFMO2K-90'
_exptl_absorpt_coefficient_mu    5.174
_exptl_absorpt_correction_T_max  0.29
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G. M. (2004) SADABS. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         6.979
_refine_diff_density_min         -3.439
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+24.7355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                10033
_reflns_number_total             10422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060213isi20060306_013058.cif
_cod_data_source_block           bcn208_0m
_cod_original_cell_volume        1576.7(5)
_cod_database_code               4075326