Formation of Stabletrans-Dihydride Ruthenium(II) and 16-Electron Ruthenium(0) Complexes Based on Phosphinite PONOP Pincer Ligands. Reactivity toward Water and Electrophiles
Salem, Hiyam; Shimon, Linda J. W.; Diskin-Posner, Yael; Leitus, Gregory; Ben-David, Yehoshoa; Milstein, David; Organometallics 28 (2009) 4791–; doi:10.1021/om9004077

data_4069770
_publ_section_title
;
 Formation of Stabletrans-Dihydride Ruthenium(II) and 16-Electron
 Ruthenium(0) Complexes Based on Phosphinite PONOP Pincer Ligands.
 Reactivity toward Water and Electrophiles
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4791
_journal_paper_doi               10.1021/om9004077
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C35 H47.89 Cl0.11 N O2 P3 Ru'
_chemical_formula_sum            'C35 H47.9 Cl0.1 N O2 P3 Ru'
_chemical_formula_weight         712.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 112.711(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1513(12)
_cell_length_b                   19.3219(14)
_cell_length_c                   21.2787(17)
_cell_measurement_reflns_used    74783
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      1.88
_cell_volume                     6884.2(9)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker KappaApexII 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  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74783
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.8890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Spex2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2973.2
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         13237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0347P)^2^+3.3806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                8776
_reflns_number_total             13237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9004077_si_001.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C35 H47.90 Cl0.10 N O2 P3 Ru'
_cod_database_code               4069770