Reactivity of the Oxime/Oximato Group in Ruthenium(II) Complexes
Sanjay Kumar Singh; Sanjeev Sharma; Sudhakar Dhar Dwivedi; Ru-Qiang Zou; Qiang Xu; Daya Shankar Pandey; Inorganic Chemistry 47 (2008) 11942–11949; doi:10.1021/ic8009699

data_4306051
_publ_section_title
;
Reactivity of the Oxime/Oximato Group in Ruthenium(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11942
_journal_page_last               11949
_journal_paper_doi               10.1021/ic8009699
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C46 H40 F6 N3 O5 P3 Ru'
_chemical_formula_sum            'C46 H40 F6 N3 O5 P3 Ru'
_chemical_formula_weight         1022.79
_chemical_name_systematic        '[(k3-dapmoH)RuCO(PPh3)2]PF6.3O'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.924(2)
_cell_length_b                   20.904(4)
_cell_length_c                   22.941(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4758.4(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1730
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42955
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.501
_exptl_crystal_colour            Red-orange
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2080
_exptl_crystal_recrystallization_method Dichloromethane-Diethylether
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.0031(7)
_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   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         8340
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0972
_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^)+(0.1306P)^2^+20.4283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2571
_reflns_number_gt                6033
_reflns_number_total             8340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8009699_si_001_3.cif
_cod_data_source_block           complex-13
_cod_original_cell_volume        4758.2(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4306051