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_4336299
_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
'2(C18 H33 Cl2 N3 O P Ru), Cl5 N O Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H70 Cl13 N7 O3 P2 Ru3'
_chemical_formula_weight         1499.01
_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                92.6710(10)
_cell_angle_beta                 95.3230(10)
_cell_angle_gamma                106.7980(10)
_cell_formula_units_Z            1
_cell_length_a                   8.30100(10)
_cell_length_b                   10.90700(10)
_cell_length_c                   16.9480(2)
_cell_measurement_reflns_used    6388
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1458.30(3)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package HKL'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker - Nonius Kappa 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  0.033
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6650
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.5598
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       prism
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+2.8613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                5781
_reflns_number_total             6650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401780p_si_002_2.cif
_cod_data_source_block           m1021new
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4336299