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#$Date: 2023-05-05 06:06:37 +0300 (Fri, 05 May 2023) $
#$Revision: 283419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/22/7062286.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062286
loop_
_publ_author_name
'Leitner, Zdeněk'
'Císařová, Ivana'
'Štěpnička, Petr'
_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 H30 Au Cl N3 P'
_chemical_formula_sum            'C25 H30 Au Cl N3 P'
_chemical_formula_weight         635.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 107.3340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9997(3)
_cell_length_b                   20.4818(7)
_cell_length_c                   14.2314(4)
_cell_measurement_reflns_used    9184
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.60
_cell_volume                     2504.14(14)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with PHOTON III'
_diffrn_measurement_method       'φ and ω 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  0.0237
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            72057
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.989
_exptl_absorpt_coefficient_mu    6.062
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0117
_refine_ls_R_factor_gt           0.0111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0094P)²+1.3637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0269
_refine_ls_wR_factor_ref         0.0271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5601
_reflns_number_total             5764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00451a2.cif
_cod_data_source_block           zl88
_cod_depositor_comments
'Adding full bibliography for 7062284--7062291.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062286
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.530
_shelx_estimated_absorpt_t_max   0.611
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.37700(2) 0.72820(2) 0.61955(2) 0.01947(2) Uani 1 1 d . . . . .
Cl Cl 0.53462(5) 0.81844(2) 0.65960(3) 0.02792(8) Uani 1 1 d . . . . .
P P 0.22635(4) 0.64006(2) 0.57839(3) 0.01799(7) Uani 1 1 d . . . . .
N1 N 0.47192(15) 0.61000(6) 0.76376(9) 0.0213(2) Uani 1 1 d . . . . .
N2 N 0.51083(15) 0.66081(6) 0.91235(9) 0.0248(3) Uani 1 1 d . . . . .
H2 H 0.504308 0.661567 0.973001 0.030 Uiso 1 1 d R U . . .
N3 N 0.36064(15) 0.56601(6) 0.87951(9) 0.0248(3) Uani 1 1 d . . . . .
H3N H 0.308801 0.539555 0.835111 0.030 Uiso 1 1 d R U . . .
C1 C 0.44821(16) 0.61141(7) 0.84959(10) 0.0204(3) Uani 1 1 d . . . . .
C2 C 0.43381(16) 0.55613(7) 0.70174(10) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.33105(16) 0.56372(7) 0.60594(10) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.30848(17) 0.51282(7) 0.53777(11) 0.0218(3) Uani 1 1 d . . . . .
H4 H 0.241244 0.518980 0.472848 0.026 Uiso 1 1 calc R U . . .
C5 C 0.38293(18) 0.45365(7) 0.56380(12) 0.0249(3) Uani 1 1 d . . . . .
H5 H 0.368229 0.419385 0.516932 0.030 Uiso 1 1 calc R U . . .
C6 C 0.47939(19) 0.44477(8) 0.65907(12) 0.0271(3) Uani 1 1 d . . . . .
H6 H 0.528281 0.403710 0.677935 0.033 Uiso 1 1 calc R U . . .
C7 C 0.50516(19) 0.49506(8) 0.72692(11) 0.0262(3) Uani 1 1 d . . . . .
H7 H 0.572311 0.488125 0.791666 0.031 Uiso 1 1 calc R U . . .
C8 C 0.12476(17) 0.63613(7) 0.44721(11) 0.0215(3) Uani 1 1 d . . . . .
C9 C 0.2050(2) 0.65530(10) 0.38245(12) 0.0381(4) Uani 1 1 d . . . . .
H9 H 0.307411 0.672339 0.407446 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1374(2) 0.64988(11) 0.28151(13) 0.0444(5) Uani 1 1 d . . . . .
H10 H 0.194347 0.661995 0.237755 0.053 Uiso 1 1 calc R U . . .
C11 C -0.0130(2) 0.62681(9) 0.24488(12) 0.0368(4) Uani 1 1 d . . . . .
H11 H -0.059651 0.622944 0.175826 0.044 Uiso 1 1 calc R U . . .
C12 C -0.0950(2) 0.60945(9) 0.30846(13) 0.0339(4) Uani 1 1 d . . . . .
H12 H -0.199324 0.594558 0.283027 0.041 Uiso 1 1 calc R U . . .
C13 C -0.02684(18) 0.61349(8) 0.40947(12) 0.0268(3) Uani 1 1 d . . . . .
H13 H -0.083918 0.600761 0.452872 0.032 Uiso 1 1 calc R U . . .
C14 C 0.07338(16) 0.63414(7) 0.63728(10) 0.0209(3) Uani 1 1 d . . . . .
C15 C 0.0024(2) 0.69087(8) 0.65628(12) 0.0296(3) Uani 1 1 d . . . . .
H15 H 0.041558 0.732268 0.645051 0.036 Uiso 1 1 calc R U . . .
C16 C -0.1256(2) 0.68728(10) 0.69157(14) 0.0368(4) Uani 1 1 d . . . . .
H16 H -0.174289 0.726150 0.703854 0.044 Uiso 1 1 calc R U . . .
C17 C -0.18197(19) 0.62714(10) 0.70884(12) 0.0342(4) Uani 1 1 d . . . . .
H17 H -0.270521 0.624711 0.731981 0.041 Uiso 1 1 calc R U . . .
C18 C -0.10977(19) 0.57051(9) 0.69250(12) 0.0306(4) Uani 1 1 d . . . . .
H18 H -0.147438 0.529281 0.705864 0.037 Uiso 1 1 calc R U . . .
C19 C 0.01775(18) 0.57370(8) 0.65657(11) 0.0251(3) Uani 1 1 d . . . . .
H19 H 0.066908 0.534709 0.645191 0.030 Uiso 1 1 calc R U . . .
C20 C 0.63452(17) 0.70251(7) 0.89795(11) 0.0207(3) Uani 1 1 d . . . . .
H20 H 0.627465 0.701491 0.826496 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6112(2) 0.77227(8) 0.92525(15) 0.0367(4) Uani 1 1 d . . . . .
H21A H 0.511167 0.788422 0.882875 0.055 Uiso 1 1 calc R U . . .
H21B H 0.695547 0.799524 0.916393 0.055 Uiso 1 1 calc R U . . .
H21C H 0.611853 0.774087 0.994179 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7931(2) 0.67723(9) 0.95566(15) 0.0397(4) Uani 1 1 d . . . . .
H22A H 0.802995 0.678133 1.026122 0.059 Uiso 1 1 calc R U . . .
H22B H 0.873785 0.704867 0.942823 0.059 Uiso 1 1 calc R U . . .
H22C H 0.805349 0.632300 0.935505 0.059 Uiso 1 1 calc R U . . .
C23 C 0.30205(18) 0.57112(8) 0.96477(11) 0.0267(3) Uani 1 1 d . . . . .
H23 H 0.391347 0.581752 1.023997 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1796(2) 0.62414(10) 0.95212(14) 0.0393(4) Uani 1 1 d . . . . .
H24A H 0.222472 0.665916 0.938848 0.059 Uiso 1 1 calc R U . . .
H24B H 0.148928 0.627723 1.012472 0.059 Uiso 1 1 calc R U . . .
H24C H 0.088307 0.612969 0.896862 0.059 Uiso 1 1 calc R U . . .
C25 C 0.2385(2) 0.50441(10) 0.98007(14) 0.0405(4) Uani 1 1 d . . . . .
H25A H 0.152186 0.492862 0.921977 0.061 Uiso 1 1 calc R U . . .
H25B H 0.201255 0.505735 1.038108 0.061 Uiso 1 1 calc R U . . .
H25C H 0.321188 0.471680 0.989983 0.061 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Au Cl 178.839(13) . . ?
C3 P C14 105.07(7) . . ?
C3 P C8 104.74(7) . . ?
C14 P C8 104.61(7) . . ?
C3 P Au 114.00(5) . . ?
C14 P Au 114.72(5) . . ?
C8 P Au 112.70(5) . . ?
C1 N1 C2 122.35(13) . . ?
C1 N2 C20 121.78(12) . . ?
C1 N2 H2 121.4 . . ?
C20 N2 H2 113.7 . . ?
C1 N3 C23 126.39(13) . . ?
C1 N3 H3N 116.0 . . ?
C23 N3 H3N 113.9 . . ?
N1 C1 N2 118.86(13) . . ?
N1 C1 N3 123.26(13) . . ?
N2 C1 N3 117.87(13) . . ?
N1 C2 C7 122.53(13) . . ?
N1 C2 C3 119.55(13) . . ?
C7 C2 C3 117.64(13) . . ?
C4 C3 C2 120.48(13) . . ?
C4 C3 P 122.43(11) . . ?
C2 C3 P 117.04(10) . . ?
C5 C4 C3 120.66(14) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.33(14) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.70(14) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 121.11(14) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 C13 118.93(14) . . ?
C9 C8 P 117.88(12) . . ?
C13 C8 P 123.17(12) . . ?
C8 C9 C10 120.73(16) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 119.78(17) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 119.90(16) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.54(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.08(15) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C19 119.41(14) . . ?
C15 C14 P 119.29(12) . . ?
C19 C14 P 121.10(11) . . ?
C16 C15 C14 120.31(16) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.99(16) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.13(15) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.21(16) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 119.93(15) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
N2 C20 C22 110.99(13) . . ?
N2 C20 C21 110.22(13) . . ?
C22 C20 C21 111.42(15) . . ?
N2 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 112.37(14) . . ?
N3 C23 C25 107.33(14) . . ?
C24 C23 C25 111.62(15) . . ?
N3 C23 H23 108.5 . . ?
C24 C23 H23 108.5 . . ?
C25 C23 H23 108.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P 2.2286(4) . ?
Au Cl 2.2960(4) . ?
P C3 1.8074(14) . ?
P C14 1.8166(15) . ?
P C8 1.8195(15) . ?
N1 C1 1.3013(18) . ?
N1 C2 1.3906(18) . ?
N2 C1 1.3561(19) . ?
N2 C20 1.4651(19) . ?
N2 H2 0.8825 . ?
N3 C1 1.3665(19) . ?
N3 C23 1.4638(19) . ?
N3 H3N 0.8572 . ?
C2 C7 1.403(2) . ?
C2 C3 1.4095(19) . ?
C3 C4 1.3970(19) . ?
C4 C5 1.381(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.386(2) . ?
C8 C13 1.389(2) . ?
C9 C10 1.388(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.391(2) . ?
C14 C19 1.393(2) . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C22 1.510(2) . ?
C20 C21 1.512(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(2) . ?
C23 C25 1.522(2) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
