Ruthenium Complexes with Vinyl, Styryl, and Vinylpyrenyl Ligands: A Case of Non-innocence in Organometallic Chemistry
Jörg Maurer; Michael Linseis; Biprajit Sarkar; Brigitte Schwederski; Mark Niemeyer; Wolfgang Kaim; Stanislav Záliš; Chris Anson; Manfred Zabel; Rainer F. Winter; Journal of the American Chemical Society 130 (2008) 259–268; doi:10.1021/ja075547t

data_4107276
_publ_section_title
;
 Ruthenium Complexes with Vinyl, Styryl, and Vinylpyrenyl Ligands: A Case
 of Non-innocence in Organometallic Chemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              259
_journal_page_last               268
_journal_paper_doi               10.1021/ja075547t
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C25 H53 Cl O P2 Ru'
_chemical_formula_structural     'C25 H53 Cl O P2 Ru'
_chemical_formula_sum            'C25 H53 Cl O P2 Ru'
_chemical_formula_weight         568.13
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Jul 18 16:34:10 2006'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 103.428(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8317(9)
_cell_length_b                   11.5248(8)
_cell_length_c                   21.1954(16)
_cell_measurement_temperature    150
_cell_volume                     3048.7(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details
;
  1 omega   24.00   75.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        0.2489   45.0000  240.0000    0.0000    0.0000 51

  2 omega  -27.00   24.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        0.2489   45.0000  240.0000    0.0000    0.0000 51

  3 omega  -75.00  -24.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        0.2489  -45.0000  120.0000    0.0000    0.0000 51

  4 omega   15.00   63.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        1.0572  -15.0000  195.0000    0.0000    0.0000 48

  5 phi     60.00   85.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
  40.0000    0.2489    0.0000     -        0.0000    0.0000 25

;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14902
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        24.9809
_diffrn_reflns_theta_max         24.9809
_diffrn_reflns_theta_min         3.1700
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.92748
_exptl_absorpt_correction_T_min  0.79106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+2.5844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                3605
_reflns_number_total             4518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja075547tsi20070921_093143.cif
_cod_data_source_block           ml6
_cod_original_cell_volume        3048.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4107276