Alkene Complexes of Divalent and Trivalent Ruthenium Stabilized by Chelation. Dependence of Coordinated Alkene Orientation on Metal Oxidation State
Martin A. Bennett; Graham A. Heath; David C. R. Hockless; Ivan Kovacik; Anthony C. Willis; Journal of the American Chemical Society 120 (1998) 932–941; doi:10.1021/ja973282k

data_4116680
_publ_contact_author
;
Prof M. A. Bennett
Research School of Chemistry
Australian National University
Canberra ACT 0200 Australia
;
_publ_contact_author_email       '  bennett@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6249 0750 '
_publ_contact_author_phone       ' 61 2 6249 3639  '
_publ_section_title
;
 Alkene Complexes of Divalent and Trivalent Ruthenium Stabilized by
 Chelation. Dependence of Coordinated Alkene Orientation on Metal
 Oxidation State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              932
_journal_page_last               941
_journal_paper_doi               10.1021/ja973282k
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C20 H27 F6 N O4 Ru Sb'
_chemical_formula_weight         682.25
_chemical_name_systematic
;
Bis(acetylacetonato)(2-vinyl-N,N-dimethylaniline)ruthenium(III)
hexafluoroantimonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1997-09-21
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                81.73(2)
_cell_angle_beta                 82.03(2)
_cell_angle_gamma                70.75(2)
_cell_formula_units_Z            2
_cell_length_a                   9.125(3)
_cell_length_b                   11.929(4)
_cell_length_c                   12.567(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      16.8
_cell_volume                     1271.9(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
'DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06572
_diffrn_orient_matrix_UB_12      -0.03639
_diffrn_orient_matrix_UB_13      -0.03210
_diffrn_orient_matrix_UB_21      -0.05217
_diffrn_orient_matrix_UB_22      -0.01539
_diffrn_orient_matrix_UB_23      0.07348
_diffrn_orient_matrix_UB_31      -0.08102
_diffrn_orient_matrix_UB_32      0.08007
_diffrn_orient_matrix_UB_33      -0.00993
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02229
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6164
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        -1.16
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       plate
_exptl_crystal_F_000             670.00
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.160
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3192
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0360
_refine_ls_shift/esd_max         0.0290
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0360
_reflns_number_observed          3192
_reflns_number_total             5880
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ja973282k_3.cif
_cod_data_source_block           ixk4
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C20 H27 F6 N O4 Ru Sb '
_cod_database_code               4116680