Desulfinylation of Ag(I) Sulfinyl Mesoionic Carbenes: Preparation of C-Unsubstituted Au(I)-1,2,3-Triazole Carbene Complexes.
Frutos, María; Ortuño, Manuel A; Lledos, Agustí; Viso, Alma; Fernández de la Pradilla, Roberto; de la Torre, María C; Sierra, Miguel A.; Gornitzka, Heinz; Hemmert, Catherine; Organic letters 19 (2017) 822–825; doi:10.1021/acs.orglett.6b03808

data_1545470
_publ_section_title
;
 Desulfinylation of Ag(I) Sulfinyl Mesoionic Carbenes: Preparation of
 C-Unsubstituted Au(I)-1,2,3-Triazole Carbene Complexes.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              822
_journal_page_last               825
_journal_paper_doi               10.1021/acs.orglett.6b03808
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C9 H9 Au Cl N3'
_chemical_formula_weight         391.61
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 115.593(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6678(12)
_cell_length_b                   7.5775(8)
_cell_length_c                   12.8031(13)
_cell_measurement_reflns_used    9701
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.37
_cell_measurement_theta_min      3.13
_cell_volume                     1020.90(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82542
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.393
_diffrn_reflns_theta_min         3.313
_exptl_absorpt_coefficient_mu    14.633
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.4816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.548
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         2.087
_refine_diff_density_min         -3.316
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+0.9606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6729
_reflns_number_total             8589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b03808_si_002.cif
_cod_data_source_block           14d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1020.89(19)
_cod_database_code               1545470
_shelx_estimated_absorpt_t_min   0.051
_shelx_estimated_absorpt_t_max   0.067
_shelxl_version_number           2014-3
_shelx_res_checksum              87482
_shelx_hkl_checksum              2105