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_7039686
_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         'C10 H19 Au Cl N3 O'
_chemical_formula_sum            'C10 H19 Au Cl N3 O'
_chemical_formula_weight         429.7
_space_group_IT_number           14
_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
_audit_creation_date             2016-03-02T13:18:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-05-20 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.017(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4494(2)
_cell_length_b                   11.8071(3)
_cell_length_c                   15.6623(3)
_cell_measurement_reflns_used    8829
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.403
_cell_measurement_theta_min      2.151
_cell_volume                     1377.59(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0167710943
_diffrn_orient_matrix_UB_12      -0.0125126616
_diffrn_orient_matrix_UB_13      0.0435588577
_diffrn_orient_matrix_UB_21      -0.0402366715
_diffrn_orient_matrix_UB_22      -0.0520747515
_diffrn_orient_matrix_UB_23      -0.0120311949
_diffrn_orient_matrix_UB_31      0.0846434767
_diffrn_orient_matrix_UB_32      -0.0272295902
_diffrn_orient_matrix_UB_33      0.0029241696
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17191
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.725
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.858
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.046
_refine_diff_density_max         3.928
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.177
_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     151
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+7.4835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.08
_reflns_Friedel_coverage         0
_reflns_number_gt                3207
_reflns_number_total             3401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02181f2.cif
_cod_data_source_block           rp333_2f
_cod_depositor_comments
'Adding full bibliography for 7039683--7039686.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7039686
_shelx_res_checksum              55715
_solvent_exptl_crystal_recrystallization_method
'DIchloromethane / Diethylether'