Aggregation tendency and reactivity toward AgX of cationic half-sandwich ruthenium(II) complexes bearing neutral N,O-ligands.
Zuccaccia, Daniele; Bellachioma, Gianfranco; Cardaci, Giuseppe; Zuccaccia, Cristiano; Macchioni, Alceo; Dalton transactions (Cambridge, England : 2003)  (2006) 1963–1971; doi:10.1039/b514269e

data_7006807
_publ_section_title
;
 Aggregation tendency and reactivity toward AgX of cationic
 half-sandwich ruthenium(II) complexes bearing neutral N,O-ligands.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1963
_journal_page_last               1971
_journal_paper_doi               10.1039/b514269e
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H23 Cl N O Ru, P F6, 0.5(C2 O2)'
_chemical_formula_sum            'C23 H23 Cl F6 N O2 P Ru'
_chemical_formula_weight         626.91
_chemical_name_common            (Ru(h6-cymene)(2-benzoylpyridine)Cl)PF6
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 121.318(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.0777(18)
_cell_length_b                   9.1795(5)
_cell_length_c                   22.0930(12)
_cell_measurement_temperature    295(2)
_cell_volume                     5211.1(6)
_computing_cell_refinement       'CRYSALIS (CCD 171) software'
_computing_data_collection       'XCALIBUR (Kuma4CCD) diffractometer'
_computing_data_reduction        'CRYSALIS (CCD 171) software'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Giacovazzo)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22086
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.9468
_exptl_absorpt_correction_T_min  0.8682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   r.h.blessing,actacryst.(1995),a51,33-38
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00021(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0701P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                3434
_reflns_number_total             5121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514269e.txt
_cod_data_source_block           1PF6
_cod_original_cell_volume        5211.1(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7006807