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_4088866
_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 Cl N8 Ru, O0.18, 2(C H Cl3), P F6'
_chemical_formula_sum            'C39 H46 Cl7 F6 N8 O0.18 P Ru'
_chemical_formula_weight         1123.92
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 100.067(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.2142(10)
_cell_length_b                   28.133(2)
_cell_length_c                   28.641(3)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.8650
_cell_measurement_theta_min      2.4318
_cell_volume                     9690.2(15)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            287368
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4556
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.202
_refine_diff_density_max         0.985
_refine_diff_density_min         -2.156
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         19816
_refine_ls_number_restraints     555
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0514P)^2^+19.6133P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                15926
_reflns_number_total             19816
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6b00504_si_001.cif
_cod_data_source_block           compound_1a
_cod_depositor_comments
;

2026-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C78 H92 Cl14 F12 N16 O0.36 P2 Ru2'
_cod_original_formula_weight         2247.84
_cod_original_formula_moiety
'C74 H88 Cl2 N16 Ru2, O0.36, 4(C H Cl3), 2(P F6)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088866