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_4306049
_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 O4 P3 Ru'
_chemical_formula_sum            'C46 H40 F6 N3 O4 P3 Ru'
_chemical_formula_weight         1006.79
_chemical_name_systematic        '[(k3-dapdoH)RuCOCl(PPh3)2]PF6'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(6)
_cell_angle_beta                 106.15
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            8
_cell_length_a                   15.919(2)
_cell_length_b                   24.2481(16)
_cell_length_c                   24.8093(16)
_cell_measurement_temperature    293(2)
_cell_volume                     9198.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.1294
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16740
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.20
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.8820
_exptl_absorpt_correction_T_min  0.8403
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4096
_exptl_crystal_recrystallization_method Acetone-Ethanol
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.082
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         16099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                9287
_reflns_number_total             16099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8009699_si_001_1.cif
_cod_data_source_block           complex-1
_cod_original_cell_volume        9198.7(15)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4306049