The first organoruthenium(iv) complexes containing nitrogen donor ligands by oxidative addition of allylic substrates to coordinatively unsaturated Ru(ii) complexes
Kondo, Hideo; Yamaguchi, Yoshitaka; Nagashima, Hideo; Chemical Communications  (2000) 1075–; doi:10.1039/b002927k

data_7110970
_publ_contact_author
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Dr Sarah Thomas
Chemical Communications.
Royal Sociaty of Chemistry
Thomas Graham House
Science Park. Milton Road
Cambridge. UK CB4 0Wf
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_publ_section_title
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 The first organoruthenium(iv) complexes containing nitrogen donor ligands
 by oxidative addition of allylic substrates to coordinatively unsaturated
 Ru(ii) complexes
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_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1075
_journal_paper_doi               10.1039/b002927k
_journal_year                    2000
_chemical_formula_sum            'C28 H43 F6 N2 P Ru'
_chemical_formula_weight         653.68
_chemical_name_systematic
; 
 ? 
;
_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                   31.771(6)
_cell_length_b                   14.038(4)
_cell_length_c                   13.366(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.98
_cell_measurement_theta_min      29.63
_cell_volume                     5961(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control '
_computing_data_collection       'MSC/AFC Diffractometer Control '
_computing_data_reduction        teXsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  AFC7R
_diffrn_measurement_method       scanning
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6849
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9811
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+4.4553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                4403
_reflns_number_total             6848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002927ksup1.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7110970