[CpRu(η6-naphthalene)]PF6as Precursor in Complex Synthesis and Catalysis with the Cyclopentadienyl-Ruthenium(II) Cation
Hintermann, Lukas; Xiao, Li; Labonne, Aurélie; Englert, Ulli; Organometallics 28 (2009) 5739–; doi:10.1021/om900333t

data_4069640
_publ_section_title
;
 [CpRu(\h6-naphthalene)]PF6as Precursor in Complex Synthesis and Catalysis
 with the Cyclopentadienyl-Ruthenium(II) Cation
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5739
_journal_paper_doi               10.1021/om900333t
_journal_volume                  28
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C18 Cl12 O6 P, C15 H13 Ru, C H2 Cl2'
_chemical_formula_sum            'C34 H15 Cl14 O6 P Ru'
_chemical_formula_weight         1147.80
_chemical_name_common            '[CpRu(naphthalene)]D-TRISPHAT + CH2Cl2'
_chemical_name_systematic
;
h5-Cyclopentadienyl-h6-naphthalene-ruthenium(II) 
delta-TRISPHAT dichloromethane solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 99.168(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1227(10)
_cell_length_b                   20.0704(19)
_cell_length_c                   20.0116(19)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.28
_cell_volume                     4013.8(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58992
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.24
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_recrystallization_method 'CH2Cl2, hexanes'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         23197
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0330P)^2^+1.7510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                21908
_reflns_number_total             23197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900333t_si_001.cif
_cod_data_source_block           lh_CpRuNapTRISPHAT
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4069640