Ru(0) and Ru(II) Nitrosyl Pincer Complexes: Structure, Reactivity, and Catalytic Activity
Eran Fogler; Mark A. Iron; Jing Zhang; Yehoshoa Ben-David; Yael Diskin-Posner; Gregory Leitus; Linda J. W. Shimon; David Milstein; Inorganic Chemistry 52 (2013) 11469–11479; doi:10.1021/ic401780p

data_4336302
_publ_section_title
;
 Ru(0) and Ru(II) Nitrosyl Pincer Complexes: Structure, Reactivity, and
 Catalytic Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11469
_journal_page_last               11479
_journal_paper_doi               10.1021/ic401780p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C23 H42 N2 O P2 Ru'
_chemical_formula_sum            'C23 H42 N2 O P2 Ru'
_chemical_formula_weight         525.60
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   11.908(2)
_cell_length_b                   15.530(3)
_cell_length_c                   28.001(6)
_cell_measurement_reflns_used    42864
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.55
_cell_volume                     5178.3(17)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega 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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6401
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.9428
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0366P)^2^+10.1396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                4838
_reflns_number_total             6401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401780p_si_002_5.cif
_cod_data_source_block           m1231a
_cod_original_cell_volume        5178.3(18)
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_database_code               4336302