Studies with the Ruthenacarborane Complex [Ru(CO)(PPh3)(THF)(η5-7,8-C2B9H11)]: Reactions with Terminal Alkynes†
Du, Shaowu; Ellis, Dianne D.; Jelliss, Paul A.; Kautz, Jason A.; Malget, John M.; Stone, F. Gordon A.; Organometallics 19 (2000) 1983–; doi:10.1021/om000018i

data_4077467
_publ_section_title
;
 Studies with the Ruthenacarborane Complex
 [Ru(CO)(PPh3)(THF)(\h5-7,8-C2B9H11)]:&#x00A0; Reactions with Terminal
 Alkynes&#x2020;
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1983
_journal_paper_doi               10.1021/om000018i
_journal_volume                  19
_journal_year                    2000
_chemical_formula_moiety         'C33 H46 B9 O P Ru'
_chemical_formula_structural
;'[Ru(CO)(PPh~3~){\h^2^:\h^5^-9-E-C(H)=C(H)Bu^t^-10-E-C(H)
=C(H)Bu^t^-7,8-C~2~B~9~H~10~}]'
;
_chemical_formula_sum            'C33 H46 B9 O P Ru'
_chemical_formula_weight         688.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1493(11)
_cell_length_b                   19.5483(16)
_cell_length_c                   24.609(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     7287.8(10)
_computing_cell_refinement       'Enraf-Nonius CAD4 (1989)'
_computing_data_collection       'Enraf-Nonius CAD4 (1989)'
_computing_data_reduction        'XCAD4 Siemens Software (Harms, 1993)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w-2\q 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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.1352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5016
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        6.56
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'applied with SHELXTL version 5.03'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+33.3186P]where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                2456
_reflns_number_total             4756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000018i.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4077467