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_4088868
_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         'C35 H43 N11 Ru, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C41 H49 F6 N13 O6 Ru S2'
_chemical_formula_weight         1099.14
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.717(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5187(15)
_cell_length_b                   11.8281(14)
_cell_length_c                   18.265(2)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.1589
_cell_measurement_theta_min      2.2326
_cell_volume                     2485.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph Optic'
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59976
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9797
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0412P)^2^+0.8559P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                9109
_reflns_number_total             9797
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            om6b00504_si_001.cif
_cod_data_source_block           compound_2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4088868
_shelxl_version_number           2014/6
_shelx_res_checksum              4414
_shelx_hkl_checksum              59766