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_4342426
_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         'C23 H42 N2 O3 P2 Ru'
_chemical_formula_sum            'C23 H42 N2 O3 P2 Ru'
_chemical_formula_weight         557.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.2882(7)
_cell_length_b                   16.0651(11)
_cell_length_c                   28.3117(18)
_cell_measurement_reflns_used    199464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.940
_cell_measurement_theta_min      2.3075
_cell_volume                     5134.2(6)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'APEX 2'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX - II Kappa CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            187851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.299
_diffrn_reflns_theta_min         2.633
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_correction_T_min  0.7334
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker APEX 2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         9885
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+7.3450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7458
_reflns_number_total             9885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502832j_si_002.cif
_cod_data_source_block           complex5
_cod_depositor_comments
'Adding full bibliography for 4342425--4342427.cif.'
_cod_database_code               4342426
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.921
_shelxl_version_number           2014/6
_shelx_res_checksum              38970
_shelx_hkl_checksum              52867