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_4342425
_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         'C32 H12 B F24, C23 H43 N2 O3 P2 Ru, C4 H10 O'
_chemical_formula_sum            'C59 H65 B F24 N2 O4 P2 Ru'
_chemical_formula_weight         1495.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.349(3)
_cell_length_b                   24.040(5)
_cell_length_c                   20.339(4)
_cell_measurement_reflns_used    46281
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.2
_cell_volume                     6468(2)
_computing_cell_refinement       'Collect package Bruker Apex 2'
_computing_data_collection       'Collect package Bruker Apex 2'
_computing_data_reduction        'Collect package Bruker Apex 2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40174
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.700
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.790
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         14126
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+7.0065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10122
_reflns_number_total             14126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502832j_si_002.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 4342425--4342427.cif.'
_cod_database_code               4342425
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              24586
_shelx_hkl_checksum              72975