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_4079710
_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         '2 (C23 H25 Cl N3 Pt), 2 (F6 P), C H Cl3'
_chemical_formula_sum            'C47 H51 Cl5 F12 N6 P2 Pt2'
_chemical_formula_weight         1557.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.6443(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9629(1)
_cell_length_b                   14.5367(1)
_cell_length_c                   26.3152(2)
_cell_measurement_reflns_used    51226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2370
_cell_measurement_theta_min      3.5037
_cell_volume                     5293.85(7)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_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 0.973
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            92246
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    5.676
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
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            colourless
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.3605
_exptl_crystal_size_mid          0.2072
_exptl_crystal_size_min          0.1702
_refine_diff_density_max         2.302
_refine_diff_density_min         -2.095
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7036
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.355
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+97.2178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                6660
_reflns_number_total             7036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300983m_si_002.cif
_cod_data_source_block           alb122(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4079710