An allenylidene Au(i) catalyst derived from triazole units and its initial application.
Chen, Bai-Ling; Zhang, Yuan; Lei, Ya-Ru; Wang, Hui-Ming; Chen, Zili; Chemical communications (Cambridge, England) 56 (2020) 5787–5790; doi:10.1039/d0cc00429d

data_7126345
_publ_section_title
;
 An allenylidene Au(i) catalyst derived from triazole units and its
 initial application.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5787
_journal_page_last               5790
_journal_paper_doi               10.1039/d0cc00429d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C12 H11 Au0.98 Cl N3'
_chemical_formula_sum            'C12 H11 Au Cl N3'
_chemical_formula_weight         429.65
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-14 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.575(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.575(3)
_cell_length_b                   7.1746(17)
_cell_length_c                   13.838(3)
_cell_measurement_reflns_used    4365
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.444
_cell_measurement_theta_min      3.131
_cell_volume                     1291.8(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.941
_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  0.1074
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9933
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         3.072
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.575
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1605 before and 0.0808 after correction. The Ratio of minimum to maximum transmission is 0.4885. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.170
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1989
_reflns_number_total             2789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00429d2.cif
_cod_data_source_block           mo_cbl2019011101_0m_a
_cod_depositor_comments
'Adding full bibliography for 7126343--7126346.cif.'
_cod_database_code               7126345
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.391
_shelx_estimated_absorpt_t_min   0.176
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Au1-C3
 1.95 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Au1: within 3.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C8(H8), C7(H7), C6(H6), C2AA(H2AA)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_shelx_res_checksum              13569
_shelx_hkl_checksum              86928
_olex2_submission_special_instructions 'No special instructions were received'