Ruthenium Stilbenyl and Diruthenium Distyrylethene Complexes: Aspects of Electron Delocalization and Electrocatalyzed Isomerization of the Z-Isomer
Michael Linseis; Stanislav Záliš; Manfred Zabel; Rainer F. Winter; Journal of the American Chemical Society 134 (2012) 16671–16692; doi:10.1021/ja3059606

data_4118724
_publ_section_title
;
 Ruthenium Stilbenyl and Diruthenium Distyrylethene Complexes: Aspects of
 Electron Delocalization and Electrocatalyzed Isomerization of the
 Z-Isomer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16671
_journal_page_last               16692
_journal_paper_doi               10.1021/ja3059606
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C56 H98 Cl2 O2 P4 Ru2, 4(C D2 Cl2)'
_chemical_formula_sum            'C60 H98 Cl10 D8 O2 P4 Ru2'
_chemical_formula_weight         1548.02
_chemical_name_systematic        ?
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.873(3)
_cell_angle_beta                 85.168(3)
_cell_angle_gamma                77.155(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5746(3)
_cell_length_b                   13.0717(4)
_cell_length_c                   17.0751(5)
_cell_measurement_reflns_used    13626
_cell_measurement_temperature    123
_cell_measurement_theta_max      62.1116
_cell_measurement_theta_min      2.6318
_cell_volume                     1829.18(10)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 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, 1999)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
  1 omega  -27.00   26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       -1.2571  -45.0000  120.0000    0.0000    0.0000 53

  2 omega   21.00   74.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       -1.2571   45.0000  240.0000    0.0000    0.0000 53

  3 omega  -72.00  -19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        2.5071  -45.0000  120.0000    0.0000    0.0000 53

  4 omega  -21.00   36.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        2.5071  -75.0000    0.0000    0.0000    0.0000 57

  5 omega  -25.00   28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        2.5071   45.0000    0.0000    0.0000    0.0000 53

  6 omega  -61.00   -8.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   45.0000  240.0000    0.0000    0.0000 53

  7 omega -117.00  -61.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  114.0000  157.0000    0.0000    0.0000 56

  8 omega -111.00  -57.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   45.0000  120.0000    0.0000    0.0000 54

  9 omega -116.00  -58.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   75.0000    0.0000    0.0000    0.0000 58

 10 omega -113.00  -56.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  105.0000   82.0000    0.0000    0.0000 57

 11 omega  -61.00   -8.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   45.0000    0.0000    0.0000    0.0000 53

 12 omega -116.00  -58.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   75.0000  120.0000    0.0000    0.0000 58

 13 omega -107.00  -52.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  -66.0000  244.0000    0.0000    0.0000 55

 14 omega -158.00 -104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  -45.0000  240.0000    0.0000    0.0000 54

 15 omega -109.00  -56.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  -40.0000   36.0000    0.0000    0.0000 53

 16 omega -158.00 -104.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  -45.0000    0.0000    0.0000    0.0000 54

 17 omega -115.00  -58.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  109.0000  206.0000    0.0000    0.0000 57

 18 omega  105.00  159.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933   60.0000  -85.0000    0.0000    0.0000 54

 19 omega    7.00   65.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933  -75.0000  120.0000    0.0000    0.0000 58

 20 omega   61.00  118.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933  -75.0000    0.0000    0.0000    0.0000 57

 21 omega   10.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933  -45.0000  240.0000    0.0000    0.0000 53

 22 omega   10.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933  -45.0000  120.0000    0.0000    0.0000 53

 23 omega  105.00  162.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933   75.0000  240.0000    0.0000    0.0000 57

 24 omega   59.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933  -45.0000  240.0000    0.0000    0.0000 53

 25 omega   61.00  118.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933  -75.0000  120.0000    0.0000    0.0000 57

 26 phi    -32.00   32.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 27 phi   -122.00  -58.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 28 phi     -2.00   62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 29 phi     58.00  122.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 30 phi    -92.00  -28.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 31 phi   -180.00 -118.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 62

 32 phi    -62.00    2.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 33 phi     28.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 64

 34 phi     88.00  150.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 62

 35 phi    118.00  180.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 62

 36 phi   -150.00  -88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -83.1433    0.0000     -        0.0000    0.0000 62

 37 omega -161.00 -103.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  -75.0000    0.0000    0.0000    0.0000 58

 38 phi     28.00   92.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000   -1.2571    0.0000     -        0.0000    0.0000 64

 39 phi   -150.00  -88.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000   -1.2571    0.0000     -        0.0000    0.0000 62

 40 phi     28.00   92.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
  40.0000    2.5071    0.0000     -        0.0000    0.0000 64

 41 phi    -62.00    2.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
  40.0000    2.5071    0.0000     -        0.0000    0.0000 64

 42 phi     -2.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
  40.0000    2.5071    0.0000     -        0.0000    0.0000 64

 43 phi     58.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
  40.0000   84.3933    0.0000     -        0.0000    0.0000 32

;
_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 (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25899
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        62.19
_diffrn_reflns_theta_max         62.19
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.82
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pleochrome purple-red-light yellow'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0728P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                4433
_reflns_number_total             5682
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja3059606_si_002.cif
_cod_data_source_block           h004
_cod_database_code               4118724