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_4336301
_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 H43 N2 O P2 Ru,B F4 '
_chemical_formula_sum            'C23 H43 B F4 N2 O P2 Ru'
_chemical_formula_weight         613.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.203(3)
_cell_angle_beta                 102.593(3)
_cell_angle_gamma                92.010(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0668(5)
_cell_length_b                   12.3986(7)
_cell_length_c                   15.5505(8)
_cell_measurement_reflns_used    25268
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.58
_cell_volume                     1432.98(15)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      270(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker KappaApex2 CCD'
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25268
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.8839
_exptl_absorpt_correction_T_min  0.8439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'orange blue'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+3.1804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                4228
_reflns_number_total             5327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401780p_si_002_4.cif
_cod_data_source_block           m1446
_cod_original_cell_volume        1432.98(14)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4336301