Heterobimetallic Iridium‒Ruthenium Assemblies through an Ambidentate Triazole-Diylidene Ligand: Electrochemical Properties and Catalytic Behavior in a Cascade Reaction
Sabater, Sara; Mata, Jose A.; Peris, Eduardo; Organometallics 31 (2012) 6450–; doi:10.1021/om300675p

data_4079319
_publ_section_title
;
 Heterobimetallic Iridium--Ruthenium Assemblies through an Ambidentate
 Triazole-Diylidene Ligand: Electrochemical Properties and Catalytic
 Behavior in a Cascade Reaction
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6450
_journal_paper_doi               10.1021/om300675p
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'B F4, C15 H24 Cl2 N3 Ru'
_chemical_formula_sum            'C15 H24 B Cl2 F4 N3 Ru'
_chemical_formula_weight         505.15
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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             2012-07-02
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.939(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7587(10)
_cell_length_b                   20.7199(19)
_cell_length_c                   11.3341(15)
_cell_measurement_reflns_used    5371
_cell_measurement_temperature    150.05(10)
_cell_measurement_theta_max      28.9652
_cell_measurement_theta_min      2.9434
_cell_volume                     1967.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21c (release 23-05-2012 CrysAlis171 .NET)
(compiled May 23 2012,12:53:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21c (release 23-05-2012 CrysAlis171 .NET)
(compiled May 23 2012,12:53:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21c (release 23-05-2012 CrysAlis171 .NET)
(compiled May 23 2012,12:53:54)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.05(10)
_diffrn_detector_area_resol_mean 10.4051
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
  1 omega  -28.00    3.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0510   77.0000    0.0000 31

  2 omega  -62.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5978  -19.0000  150.0000 162

  3 omega   38.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5978  178.0000 -120.0000 31

  4 omega -112.00  -57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0510 -178.0000  -30.0000 55

  5 omega   35.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0510  178.0000  120.0000 45

  6 omega -111.00  -55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0510  178.0000 -180.0000 56

  7 omega  -68.00  -43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5978  -57.0000  120.0000 25

  8 omega  -21.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5978   67.0000 -133.0000 124
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0595354000
_diffrn_orient_matrix_UB_12      0.0244183000
_diffrn_orient_matrix_UB_13      0.0147839000
_diffrn_orient_matrix_UB_21      -0.0204138000
_diffrn_orient_matrix_UB_22      0.0091652000
_diffrn_orient_matrix_UB_23      -0.0629438000
_diffrn_orient_matrix_UB_31      -0.0565979000
_diffrn_orient_matrix_UB_32      0.0222804000
_diffrn_orient_matrix_UB_33      0.0095107000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22343
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21c (release 23-05-2012 CrysAlis171 .NET)
(compiled May 23 2012,12:53:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0310P)^2^+5.0729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                3859
_reflns_number_total             4909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300675p_si_003.cif
_cod_data_source_block           str1381
_cod_database_code               4079319
_chemical_oxdiff_formula         'C15 H20 N3 Cl2 B F4 Ru'
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32