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_4118725
_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 H4 O), 2(C H2 Cl2)'
_chemical_formula_structural
'C56 H98 Cl2 O2 P4 Ru2, 4(C H4 O), 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H118 Cl6 O6 P4 Ru2'
_chemical_formula_weight         1498.28
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.773(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.6092(6)
_cell_length_b                   8.5106(3)
_cell_length_c                   33.7793(9)
_cell_measurement_reflns_used    5976
_cell_measurement_temperature    123
_cell_measurement_theta_max      62.0363
_cell_measurement_theta_min      2.6436
_cell_volume                     7255.3(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 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 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
  1 omega   21.00   74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       -1.2571   45.0000  120.0000    0.0000    0.0000 53

  2 omega   30.00   74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       -1.2571   45.0000    0.0000    0.0000    0.0000 44

  3 omega   27.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        2.5071   45.0000   30.0000    0.0000    0.0000 49

  4 omega  -63.00   -9.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   59.0000  144.0000    0.0000    0.0000 54

  5 omega -158.00 -105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  -45.0000   30.0000    0.0000    0.0000 53

  6 omega -111.00  -58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   45.0000  150.0000    0.0000    0.0000 53

  7 omega  -85.00    1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433    0.0000  210.0000    0.0000    0.0000 86

  8 omega  -35.00   -9.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   45.0000  180.0000    0.0000    0.0000 26

  9 omega  -54.00    6.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433    0.0000  300.0000    0.0000    0.0000 60

 10 omega   63.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933  -45.0000  150.0000    0.0000    0.0000 49

 11 omega   60.00   95.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933  -45.0000  210.0000    0.0000    0.0000 35

;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  mirror
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            10928
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        62.34
_diffrn_reflns_theta_max         62.34
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       platelike
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0763P)^2^+23.9563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                4724
_reflns_number_total             5594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja3059606_si_003.cif
_cod_data_source_block           ml15cis
_cod_original_cell_volume        7255.4(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4118725