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_4118729
_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         'C14 H10 Br2'
_chemical_formula_sum            'C14 H10 Br2'
_chemical_formula_weight         338.02
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8813(2)
_cell_length_b                   7.4818(2)
_cell_length_c                   27.4863(7)
_cell_measurement_reflns_used    1536
_cell_measurement_temperature    123
_cell_measurement_theta_max      62.1170
_cell_measurement_theta_min      3.2079
_cell_volume                     1209.47(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-05-2006 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 1.171.31.8 (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, 1999)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details
;
  1 omega  -48.00   -4.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       -1.2571  108.0000  -19.0000    0.0000    0.0000 44

  2 omega   21.00   74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       -1.2571   45.0000  240.0000    0.0000    0.0000 53

  3 omega  -44.00   -4.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -        2.5071  108.0000  117.0000    0.0000    0.0000 40

  4 omega  -60.00   -9.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   45.0000  120.0000    0.0000    0.0000 51

  5 omega  -61.00   -4.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  108.0000  -19.0000    0.0000    0.0000 57

  6 omega -115.00  -59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433   66.0000  -79.0000    0.0000    0.0000 56

  7 omega -114.00  -57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -83.1433  108.0000  -62.0000    0.0000    0.0000 57

  8 omega  109.00  158.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       84.3933   45.0000  240.0000    0.0000    0.0000 49

;
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2367
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        62.17
_diffrn_reflns_theta_max         62.17
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'long prism'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0289P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                1207
_reflns_number_total             1503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja3059606_si_007.cif
_cod_data_source_block           g098
_cod_database_code               4118729