New Ruthenium Nitrosyl Pincer Complexes Bearing an O2 Ligand. Mono-Oxygen Transfer.
Fogler, Eran; Efremenko, Irena; Gargir, Moti; Leitus, Gregory; Diskin-Posner, Yael; Ben-David, Yehoshoa; Martin, Jan M. L.; Milstein, David; Inorganic chemistry 54 (2015) 2253–; doi:10.1021/ic502832j

data_4342427
_publ_section_title
;
 New Ruthenium Nitrosyl Pincer Complexes Bearing an O2 Ligand. Mono-Oxygen
 Transfer.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2253
_journal_paper_doi               10.1021/ic502832j
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '24(C24 H42 N2 O2 P2 Ru), 8(C6 H6)'
_chemical_formula_sum            'C624 H1056 N48 O48 P48 Ru24'
_chemical_formula_weight         13911.41
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                90.00
_cell_formula_units_Z            1
_cell_length_a                   25.6471(10)
_cell_length_b                   25.6471(10)
_cell_length_c                   25.6471(10)
_cell_measurement_reflns_used    164249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.452
_cell_measurement_theta_min      2.7505
_cell_volume                     16870.0(11)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'APEX 2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX - II KappaCCD'
_diffrn_measurement_method       'omega and phi 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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            157575
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.8541
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker APEX-2 package'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             7296
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+28.9225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                5336
_reflns_number_total             6485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502832j_si_002.cif
_cod_data_source_block           complex6
_cod_depositor_comments
'Adding full bibliography for 4342425--4342427.cif.'
_cod_original_sg_symbol_Hall     -P2ac2ab3
_cod_original_sg_symbol_H-M      pa-3
_cod_database_code               4342427