Synthesis and characterisation of group 11 metal complexes with a guanidine-tagged triphenylphosphine and evaluation of the isolated Au(i) complexes in gold-mediated organic reactions
Leitner, Zdeněk; Císařová, Ivana; Štěpnička, Petr; New Journal of Chemistry 47 (2023) 5930–5938; doi:10.1039/D3NJ00451A

data_7062288
_publ_section_title
;
 Synthesis and characterisation of group 11 metal complexes with a
 guanidine-tagged triphenylphosphine and evaluation of the isolated Au(i)
 complexes in gold-mediated organic reactions
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5930
_journal_page_last               5938
_journal_paper_doi               10.1039/D3NJ00451A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C25 H31 Au Cl N3 P, Cl, H2 O, C H2 Cl2'
_chemical_formula_sum            'C26 H35 Au Cl4 N3 O P'
_chemical_formula_weight         775.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-01-23 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                85.7170(10)
_cell_angle_beta                 81.7560(10)
_cell_angle_gamma                84.9010(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5896(3)
_cell_length_b                   9.5972(3)
_cell_length_c                   19.1254(5)
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.40
_cell_volume                     1551.09(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.135
_exptl_absorpt_coefficient_mu    5.162
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.2412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6974
_reflns_number_total             7106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00451a2.cif
_cod_data_source_block           zl168_sq
_cod_depositor_comments
'Adding full bibliography for 7062284--7062291.cif.'
_cod_database_code               7062288
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.747
_shelx_res_checksum              19207
_shelx_fab_checksum              82137