Comparing the Isoelectronic Complexes [RuTp(CH3CN)3]PF6 (Tp = Hydridotris(pyrazolyl)borate) and [RuCp(CH3CN)3]PF6. Structure and Acetonitrile Exchange Kinetics
Eva Rüba; Walter Simanko; Kurt Mereiter; Roland Schmid; Karl Kirchner; Inorganic Chemistry 39 (2000) 382–384; doi:10.1021/ic991013k

data_4300164
_publ_contact_author
;
        Karl Kirchner
        Institute of Inorganic Chemistry
        Technical University of Vienna
        Getreidemarkt 9
        A-1060 Vienna
        Austria
;
_publ_contact_author_email       kkirch@tuwien.ac.at
_publ_contact_author_fax         '++43 1 58801-15399'
_publ_contact_author_phone       '++43 1 58801-15341'
_publ_section_title
;
Comparing the Isoelectronic Complexes [RuTp(CH3CN)3]PF6 (Tp =
Hydridotris(pyrazolyl)borate) and [RuCp(CH3CN)3]PF6. Structure and
Acetonitrile Exchange Kinetics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              382
_journal_page_last               384
_journal_paper_doi               10.1021/ic991013k
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C15 H19 B F6 N9 P Ru'
_chemical_formula_weight         582.24
_chemical_name_systematic
; 
 tris(acetonitrile)-(hydrogen tris(pyrazol-1-yl)borate)-ruthenium(ii)
 hexafluorophosphate dichloromethane/diethylether solvate
;
_space_group_IT_number           188
_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_Hall  'P -6c 2'
_symmetry_space_group_name_H-M   'P -6 c 2'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.726(8)
_cell_length_b                   18.726(8)
_cell_length_c                   13.944(6)
_cell_measurement_reflns_used    7639
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     4235(3)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT and SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Siemens SMART 3-circle with CCD area detector'
_diffrn_measurement_method       '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  0.1192
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41300
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   Multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0517P)^2^+5.9638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                2021
_reflns_number_total             2595
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4300164