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_4079711
_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         'C23 H25 Cl N3 Rh'
_chemical_formula_sum            'C23 H25 Cl N3 Rh'
_chemical_formula_weight         481.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.585(2)
_cell_angle_beta                 93.0047(17)
_cell_angle_gamma                100.7580(16)
_cell_formula_units_Z            2
_cell_length_a                   7.68780(13)
_cell_length_b                   9.0852(2)
_cell_length_c                   15.2939(4)
_cell_measurement_reflns_used    12377
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2667
_cell_measurement_theta_min      2.7063
_cell_volume                     1010.05(4)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_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 0.993
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17463
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.3868
_exptl_crystal_size_mid          0.3535
_exptl_crystal_size_min          0.1934
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0169P)^2^+0.7484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                4674
_reflns_number_total             4961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300983m_si_002.cif
_cod_data_source_block           alb183(2)
_cod_original_cell_volume        1010.04(4)
_cod_database_code               4079711