Synthesis and catalytic applications of 1,2,3-triazolylidene gold(i) complexes in silver-free oxazoline syntheses and C-H bond activation.
Pretorius, René; Fructos, Manuel R.; Müller-Bunz, Helge; Gossage, Robert A.; Pérez, Pedro J; Albrecht, Martin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14591–14602; doi:10.1039/c6dt02181f

data_7039684
_publ_section_title
;
 Synthesis and catalytic applications of 1,2,3-triazolylidene gold(i)
 complexes in silver-free oxazoline syntheses and C-H bond activation.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14591
_journal_page_last               14602
_journal_paper_doi               10.1039/c6dt02181f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C12 H21 Au Cl N3 O2'
_chemical_formula_sum            'C12 H21 Au Cl N3 O2'
_chemical_formula_weight         471.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-20 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1394(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0817(2)
_cell_length_b                   9.70652(12)
_cell_length_c                   12.2839(2)
_cell_measurement_reflns_used    12121
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.7830
_cell_measurement_theta_min      3.7960
_cell_volume                     1535.42(4)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_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 0.940
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21706
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.74
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    9.757
_exptl_absorpt_correction_T_max  0.353
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
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    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2456
_exptl_crystal_size_mid          0.1841
_exptl_crystal_size_min          0.1412
_refine_diff_density_max         1.848
_refine_diff_density_min         -2.385
_refine_diff_density_rms         0.154
_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     177
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+0.5192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                4828
_reflns_number_total             5327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6dt02181f2.cif
_cod_data_source_block           alb330_2b
_cod_depositor_comments
'Adding full bibliography for 7039683--7039686.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7039684
_solvent_exptl_crystal_recrystallization_method
'DIchloromethane / Diethylether'