Nucleophilic substitution on a Ru-coordinated Cp ring by a carborane anion.
Basato, Marino; Biffis, Andrea; Tubaro, Cristina; Graiff, Claudia; Tiripicchio, Antonio; Dalton transactions (Cambridge, England : 2003)  (2004) 4092–4093; doi:10.1039/b413803a

data_7014267
_publ_section_title
;
 Nucleophilic substitution on a Ru-coordinated Cp ring by a carborane
 anion.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4092
_journal_page_last               4093
_journal_paper_doi               10.1039/b413803a
_journal_year                    2004
_chemical_formula_sum            'C44 H43 B10 D5 P2 Ru'
_chemical_formula_weight         852.96
_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                92.832(3)
_cell_angle_beta                 100.141(3)
_cell_angle_gamma                102.892(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7174(18)
_cell_length_b                   17.715(3)
_cell_length_c                   11.843(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2148.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker AXS SMART 1000'
_diffrn_measurement_method       'omega scan'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23548
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                7876
_reflns_number_total             9470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413803a.txt
_cod_data_source_block           sadf
_cod_original_cell_volume        2148.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014267