#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551977.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_1551977
loop_
_publ_author_name
'Sebastian Preiss'
'Christoph Forster'
'Sven Otto'
'Matthias Bauer'
'Patrick Muller'
'Dariush Hinderberger'
'Haleh Hashemi Haeri'
'Luca Carella'
'Katja Heinze'
_publ_section_title
;
 Structure and reactivity of a mononuclear gold(II) complex
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1249
_journal_page_last               1255
_journal_paper_doi               10.1038/nchem.2836
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C44 H28 Au N4'
_chemical_formula_weight         809.67
_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   geom
_cell_angle_alpha                97.4790(10)
_cell_angle_beta                 97.4530(10)
_cell_angle_gamma                99.9250(10)
_cell_formula_units_Z            1
_cell_length_a                   6.1691(2)
_cell_length_b                   10.6043(4)
_cell_length_c                   12.4939(5)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.9142
_cell_measurement_theta_min      2.3751
_cell_volume                     788.51(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9273
_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         27.939
_diffrn_reflns_theta_min         2.375
_exptl_absorpt_coefficient_mu    4.705
_exptl_absorpt_correction_T_max  1.35416
_exptl_absorpt_correction_T_min  0.73982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       plate
_exptl_crystal_F_000             399
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0246
_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)+(0.0303P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3773
_reflns_number_total             3774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2836-s2.cif
_cod_data_source_block           sp_tpp_thf_0m
_cod_database_code               1551977
_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   0.453
_shelx_estimated_absorpt_t_max   0.799
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Au1 Au 0.5000 0.5000 0.5000 0.01691(6) Uani 1 2 d S . P . .
N1 N 0.2284(4) 0.3602(2) 0.4266(2) 0.0189(5) Uani 1 1 d . . . . .
N2 N 0.3662(4) 0.5127(2) 0.64613(19) 0.0170(5) Uani 1 1 d . . . . .
C1 C 0.1811(5) 0.3053(3) 0.3171(2) 0.0189(6) Uani 1 1 d . . . . .
C2 C -0.0284(5) 0.2168(3) 0.2994(2) 0.0232(6) Uani 1 1 d . . . . .
H2 H -0.1013 0.1669 0.2315 0.028 Uiso 1 1 calc R U . . .
C3 C -0.1040(5) 0.2167(3) 0.3964(2) 0.0233(6) Uani 1 1 d . . . . .
H3 H -0.2392 0.1668 0.4088 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0580(5) 0.3061(3) 0.4776(2) 0.0196(6) Uani 1 1 d . . . . .
C5 C 0.0433(5) 0.3312(3) 0.5893(2) 0.0189(5) Uani 1 1 d . . . . .
C6 C -0.1372(5) 0.2425(3) 0.6289(2) 0.0184(5) Uani 1 1 d . . . . .
C7 C -0.1454(5) 0.1091(3) 0.6121(3) 0.0225(6) Uani 1 1 d . . . . .
H7 H -0.0356 0.0749 0.5771 0.027 Uiso 1 1 calc R U . . .
C8 C -0.3137(6) 0.0257(3) 0.6464(3) 0.0277(7) Uani 1 1 d . . . . .
H8 H -0.3196 -0.0652 0.6339 0.033 Uiso 1 1 calc R U . . .
C9 C -0.4718(5) 0.0753(3) 0.6985(3) 0.0283(7) Uani 1 1 d . . . . .
H9 H -0.5869 0.0183 0.7216 0.034 Uiso 1 1 calc R U . . .
C10 C -0.4633(5) 0.2077(3) 0.7174(3) 0.0263(6) Uani 1 1 d . . . . .
H10 H -0.5710 0.2417 0.7543 0.032 Uiso 1 1 calc R U . . .
C11 C -0.2960(5) 0.2912(3) 0.6820(3) 0.0225(6) Uani 1 1 d . . . . .
H11 H -0.2910 0.3820 0.6944 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1896(5) 0.4249(3) 0.6672(2) 0.0179(5) Uani 1 1 d . . . . .
C13 C 0.1891(5) 0.4407(3) 0.7835(2) 0.0218(6) Uani 1 1 d . . . . .
H13 H 0.0844 0.3937 0.8203 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3663(5) 0.5352(3) 0.8308(2) 0.0209(6) Uani 1 1 d . . . . .
H14 H 0.4077 0.5664 0.9068 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4798(5) 0.5798(3) 0.7451(2) 0.0177(5) Uani 1 1 d . . . . .
C16 C 0.6829(5) 0.6685(3) 0.7625(2) 0.0178(5) Uani 1 1 d . . . . .
C17 C 0.7620(5) 0.7399(3) 0.8764(2) 0.0191(6) Uani 1 1 d . . . . .
C18 C 0.6346(5) 0.8208(3) 0.9245(3) 0.0245(6) Uani 1 1 d . . . . .
H18 H 0.4977 0.8307 0.8851 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7073(6) 0.8873(3) 1.0304(3) 0.0316(7) Uani 1 1 d . . . . .
H19 H 0.6184 0.9412 1.0634 0.038 Uiso 1 1 calc R U . . .
C20 C 0.9079(6) 0.8753(3) 1.0878(3) 0.0330(8) Uani 1 1 d . . . . .
H20 H 0.9581 0.9220 1.1594 0.040 Uiso 1 1 calc R U . . .
C21 C 1.0346(6) 0.7957(4) 1.0407(3) 0.0325(8) Uani 1 1 d . . . . .
H21 H 1.1726 0.7874 1.0800 0.039 Uiso 1 1 calc R U . . .
C22 C 0.9618(5) 0.7267(3) 0.9355(3) 0.0270(7) Uani 1 1 d . . . . .
H22 H 1.0491 0.6706 0.9041 0.032 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'
N N 0.0061 0.0033 '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'
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
N1 Au1 N1 180.0 . 2_666
N1 Au1 N2 89.95(9) . .
N1 Au1 N2 90.05(9) 2_666 .
N1 Au1 N2 90.05(9) . 2_666
N1 Au1 N2 89.95(9) 2_666 2_666
N2 Au1 N2 180.00(13) . 2_666
C4 N1 C1 107.7(2) . .
C4 N1 Au1 125.82(19) . .
C1 N1 Au1 126.49(19) . .
C15 N2 C12 107.6(2) . .
C15 N2 Au1 124.47(19) . .
C12 N2 Au1 124.70(18) . .
N1 C1 C16 125.6(3) . 2_666
N1 C1 C2 108.4(2) . .
C16 C1 C2 125.9(3) 2_666 .
C3 C2 C1 107.9(3) . .
C3 C2 H2 126.0 . .
C1 C2 H2 126.0 . .
C2 C3 C4 107.7(3) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
N1 C4 C5 126.5(3) . .
N1 C4 C3 108.3(2) . .
C5 C4 C3 125.2(3) . .
C12 C5 C4 125.8(3) . .
C12 C5 C6 117.7(3) . .
C4 C5 C6 116.3(2) . .
C11 C6 C7 119.1(3) . .
C11 C6 C5 121.2(3) . .
C7 C6 C5 119.7(3) . .
C6 C7 C8 120.4(3) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 119.9(3) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 120.3(3) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 119.8(3) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C6 C11 C10 120.5(3) . .
C6 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
N2 C12 C5 125.7(3) . .
N2 C12 C13 108.7(2) . .
C5 C12 C13 125.5(3) . .
C14 C13 C12 107.3(3) . .
C14 C13 H13 126.4 . .
C12 C13 H13 126.4 . .
C13 C14 C15 107.8(2) . .
C13 C14 H14 126.1 . .
C15 C14 H14 126.1 . .
N2 C15 C16 126.6(3) . .
N2 C15 C14 108.6(2) . .
C16 C15 C14 124.6(3) . .
C1 C16 C15 125.7(3) 2_666 .
C1 C16 C17 117.5(3) 2_666 .
C15 C16 C17 116.8(2) . .
C22 C17 C18 119.0(3) . .
C22 C17 C16 121.1(3) . .
C18 C17 C16 119.9(3) . .
C19 C18 C17 120.1(3) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C20 C19 C18 120.4(3) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C21 C20 C19 119.7(3) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 120.4(3) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C17 C22 C21 120.3(3) . .
C17 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 N1 2.059(2) .
Au1 N1 2.059(2) 2_666
Au1 N2 2.097(2) .
Au1 N2 2.097(2) 2_666
N1 C4 1.379(4) .
N1 C1 1.387(4) .
N2 C15 1.379(3) .
N2 C12 1.382(4) .
C1 C16 1.406(4) 2_666
C1 C2 1.433(4) .
C2 C3 1.354(4) .
C2 H2 0.9500 .
C3 C4 1.444(4) .
C3 H3 0.9500 .
C4 C5 1.404(4) .
C5 C12 1.401(4) .
C5 C6 1.507(4) .
C6 C11 1.386(4) .
C6 C7 1.394(4) .
C7 C8 1.393(4) .
C7 H7 0.9500 .
C8 C9 1.380(5) .
C8 H8 0.9500 .
C9 C10 1.383(5) .
C9 H9 0.9500 .
C10 C11 1.397(4) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.442(4) .
C13 C14 1.360(4) .
C13 H13 0.9500 .
C14 C15 1.439(4) .
C14 H14 0.9500 .
C15 C16 1.405(4) .
C16 C1 1.406(4) 2_666
C16 C17 1.499(4) .
C17 C22 1.390(4) .
C17 C18 1.392(4) .
C18 C19 1.394(4) .
C18 H18 0.9500 .
C19 C20 1.381(6) .
C19 H19 0.9500 .
C20 C21 1.374(5) .
C20 H20 0.9500 .
C21 C22 1.396(5) .
C21 H21 0.9500 .
C22 H22 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C4 N1 C1 C16 -177.9(3) . . . 2_666
Au1 N1 C1 C16 3.2(4) . . . 2_666
C4 N1 C1 C2 1.5(3) . . . .
Au1 N1 C1 C2 -177.4(2) . . . .
N1 C1 C2 C3 -0.9(4) . . . .
C16 C1 C2 C3 178.5(3) 2_666 . . .
C1 C2 C3 C4 0.0(4) . . . .
C1 N1 C4 C5 177.8(3) . . . .
Au1 N1 C4 C5 -3.3(4) . . . .
C1 N1 C4 C3 -1.5(3) . . . .
Au1 N1 C4 C3 177.4(2) . . . .
C2 C3 C4 N1 0.9(4) . . . .
C2 C3 C4 C5 -178.4(3) . . . .
N1 C4 C5 C12 6.3(5) . . . .
C3 C4 C5 C12 -174.6(3) . . . .
N1 C4 C5 C6 -169.2(3) . . . .
C3 C4 C5 C6 9.9(4) . . . .
C12 C5 C6 C11 60.5(4) . . . .
C4 C5 C6 C11 -123.6(3) . . . .
C12 C5 C6 C7 -119.5(3) . . . .
C4 C5 C6 C7 56.3(4) . . . .
C11 C6 C7 C8 1.2(5) . . . .
C5 C6 C7 C8 -178.8(3) . . . .
C6 C7 C8 C9 -0.8(5) . . . .
C7 C8 C9 C10 -0.3(5) . . . .
C8 C9 C10 C11 1.0(5) . . . .
C7 C6 C11 C10 -0.5(4) . . . .
C5 C6 C11 C10 179.4(3) . . . .
C9 C10 C11 C6 -0.5(5) . . . .
C15 N2 C12 C5 -174.8(3) . . . .
Au1 N2 C12 C5 -14.3(4) . . . .
C15 N2 C12 C13 1.8(3) . . . .
Au1 N2 C12 C13 162.27(19) . . . .
C4 C5 C12 N2 3.5(5) . . . .
C6 C5 C12 N2 178.9(3) . . . .
C4 C5 C12 C13 -172.5(3) . . . .
C6 C5 C12 C13 2.9(4) . . . .
N2 C12 C13 C14 -1.1(3) . . . .
C5 C12 C13 C14 175.5(3) . . . .
C12 C13 C14 C15 0.0(3) . . . .
C12 N2 C15 C16 172.9(3) . . . .
Au1 N2 C15 C16 12.4(4) . . . .
C12 N2 C15 C14 -1.8(3) . . . .
Au1 N2 C15 C14 -162.35(19) . . . .
C13 C14 C15 N2 1.1(3) . . . .
C13 C14 C15 C16 -173.7(3) . . . .
N2 C15 C16 C1 -7.2(5) . . . 2_666
C14 C15 C16 C1 166.8(3) . . . 2_666
N2 C15 C16 C17 173.8(3) . . . .
C14 C15 C16 C17 -12.3(4) . . . .
C1 C16 C17 C22 -60.9(4) 2_666 . . .
C15 C16 C17 C22 118.3(3) . . . .
C1 C16 C17 C18 119.2(3) 2_666 . . .
C15 C16 C17 C18 -61.7(4) . . . .
C22 C17 C18 C19 0.0(5) . . . .
C16 C17 C18 C19 180.0(3) . . . .
C17 C18 C19 C20 1.1(5) . . . .
C18 C19 C20 C21 -1.1(5) . . . .
C19 C20 C21 C22 -0.1(5) . . . .
C18 C17 C22 C21 -1.1(5) . . . .
C16 C17 C22 C21 178.9(3) . . . .
C20 C21 C22 C17 1.2(5) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168303087
