Reaction of Cyclopentadienyl Ruthenium Complexes with a Carborane Anion: Effect of the Spectator Ligands on the Substitution Site
Basato, Marino; Biffis, Andrea; Buscemi, Gabriella; Callegaro, Elena; Polo, Mauro; Tubaro, Cristina; Venzo, Alfonso; Vianini, Chiara; Graiff, Claudia; Tiripicchio, Antonio; Benetollo, Franco; Organometallics 26 (2007) 4265–; doi:10.1021/om700305e

data_4073399
_publ_section_title
;
 Reaction of Cyclopentadienyl Ruthenium Complexes with a Carborane
 Anion:&#x00A0; Effect of the Spectator Ligands on the Substitution Site
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4265
_journal_paper_doi               10.1021/om700305e
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         '[RuCl(\h^5^C~5~Me~4~H)(PMe~2~Ph)~2~]'
_chemical_formula_sum            'C25 H35 Cl P2 Ru'
_chemical_formula_weight         533.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   17.090(3)
_cell_length_b                   16.233(3)
_cell_length_c                   9.2150(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2556.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  ' Philips PW1100 '
_diffrn_measurement_method       \Q/2\Q
_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  0.0077
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3088
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3077
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0000P)^2^+3.6759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                3020
_reflns_number_total             3077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700305e-file001.cif
_cod_data_source_block           compound8
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               4073399