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_7062284
_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         'C50 H60 Cu N6 P2, B F4, C2 H4 Cl2'
_chemical_formula_sum            'C52 H64 B Cl2 Cu F4 N6 P2'
_chemical_formula_weight         1056.28
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 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.
;
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_cell_length_c                   12.5771(7)
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_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.66
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_computing_publication_material  'PLATON (Spek, 2017)'
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_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.998
_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  0.0240
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            62555
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.191
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.95
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.057(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
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_refine_ls_number_reflns         6241
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+3.5400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6219
_reflns_number_total             6241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00451a2.cif
_cod_data_source_block           zl167_sq
_cod_depositor_comments
'Adding full bibliography for 7062284--7062291.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7062284
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              2862
_shelx_fab_checksum              69328