Bonding and Catalytic Application of Ruthenium N-Heterocyclic Carbene Complexes Featuring Triazole, Triazolylidene, and Imidazolylidene Ligands
Hollering, Manuela; Albrecht, Martin; Kühn, Fritz E.; Organometallics 35 (2016) 2980–; doi:10.1021/acs.organomet.6b00504

data_4088867
_publ_section_title
;
 Bonding and Catalytic Application of Ruthenium N-Heterocyclic Carbene
 Complexes Featuring Triazole, Triazolylidene, and Imidazolylidene Ligands
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              2980
_journal_paper_doi               10.1021/acs.organomet.6b00504
_journal_volume                  35
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C37 H44 N8 Ru, 2(C F3 O3 S), C H Cl3'
_chemical_formula_sum            'C40 H45 Cl3 F6 N8 O6 Ru S2'
_chemical_formula_weight         1119.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                102.55(4)
_cell_angle_beta                 92.32(4)
_cell_angle_gamma                97.57(4)
_cell_formula_units_Z            2
_cell_length_a                   11.995(11)
_cell_length_b                   13.749(13)
_cell_length_c                   16.487(14)
_cell_measurement_reflns_used    5274
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.5803
_cell_measurement_theta_min      2.3640
_cell_volume                     2624(4)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25518
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         9076
_refine_ls_number_restraints     507
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0680P)^2^+3.3721P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                6958
_reflns_number_total             9076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6b00504_si_001.cif
_cod_data_source_block           compound_1b
_cod_database_code               4088867
_shelx_res_checksum              82902
_shelx_hkl_checksum              18885
_shelx_fab_checksum              17883