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_4075325
_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_formula_moiety         'C30 H54 B5 Ir Ru2'
_chemical_formula_sum            'C30 H54 B5 Ir Ru2'
_chemical_formula_weight         863.14
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-09-29T11:25:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.805(2)
_cell_angle_beta                 100.624(2)
_cell_angle_gamma                103.744(2)
_cell_formula_units_Z            4
_cell_length_a                   12.8590(6)
_cell_length_b                   15.3673(8)
_cell_length_c                   17.4863(9)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.39
_cell_volume                     3276.9(3)
_computing_cell_refinement       'Saint-Plus (Bruker, 2004)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 Apex 4K CCD'
_diffrn_measurement_method       '\w and \f 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  0.0501
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            122907
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.979
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS (Bruker, 1998) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.869
_refine_diff_density_min         -1.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         16244
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+8.0296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                13234
_reflns_number_total             16244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060213isi20060306_013058.cif
_cod_data_source_block           5fipe2_0m
_cod_database_code               4075325