Regioselective Electrophilic C‒H Bond Activation in Triazolylidene Metal Complexes Containing a N-Bound Phenyl Substituent
Donnelly, Kate F.; Lalrempuia, Ralte; Müller-Bunz, Helge; Albrecht, Martin; Organometallics 31 (2012) 8414–; doi:10.1021/om300983m

data_4079708
_publ_section_title
;
 Regioselective Electrophilic C--H Bond Activation in Triazolylidene Metal
 Complexes Containing a N-Bound Phenyl Substituent
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8414
_journal_paper_doi               10.1021/om300983m
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C25 H26 Cl N3 Ru'
_chemical_formula_sum            'C25 H26 Cl N3 Ru'
_chemical_formula_weight         505.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.654(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8961(1)
_cell_length_b                   23.6603(5)
_cell_length_c                   11.7411(2)
_cell_measurement_reflns_used    45474
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.7729
_cell_measurement_theta_min      3.7333
_cell_volume                     2186.29(7)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Aug  2 2010,13:00:58) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Aug  2 2010,13:00:58) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Aug  2 2010,13:00:58) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            64396
_diffrn_reflns_theta_full        76.98
_diffrn_reflns_theta_max         76.98
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    7.048
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Aug  2 2010,13:00:58) 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2165
_exptl_crystal_size_mid          0.1046
_exptl_crystal_size_min          0.1020
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+1.6509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                4552
_reflns_number_total             4596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300983m_si_002.cif
_cod_data_source_block           alb74(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4079708