An unprecedented intramolecular coupling of o-carboranyl and cyclopentadienyl. Synthesis and structural characterization of a ruthenium complex containing a novel doubly-bridged cyclopentadienyl-carboranyl ligand
Sun, Yi; Chan, Hoi-Shan; Dixneuf, Pierre H.; Xie, Zuowei; Chemical Communications  (2004) 2588–2589; doi:10.1039/b409772f

data_7111442
_publ_section_title
;
 An unprecedented intramolecular coupling of o-carboranyl and
 cyclopentadienyl. Synthesis and structural characterization of a
 ruthenium complex containing a novel doubly-bridged
 cyclopentadienyl-carboranyl ligand
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2588
_journal_page_last               2589
_journal_paper_doi               10.1039/b409772f
_journal_year                    2004
_chemical_formula_sum            'C48 H54 B10 O0.5 P2 Ru'
_chemical_formula_weight         910.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                93.51(3)
_cell_angle_beta                 100.28(3)
_cell_angle_gamma                109.95(3)
_cell_formula_units_Z            4
_cell_length_a                   13.317(3)
_cell_length_b                   16.389(3)
_cell_length_c                   23.527(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4708(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.803
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8804
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         13317
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.294
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+0.8194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                12292
_reflns_number_total             13317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409772fsup1.cif
_cod_data_source_block           1.(0.5THF)
_cod_original_cell_volume        4707.8(16)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48 H54 B10 O0.50 P2 Ru'
_cod_database_code               7111442