#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:06:04 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023169.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023169
loop_
_publ_author_name
'Döring, Cindy'
'Jones, Peter G.'
_publ_section_title
;
 Crystal structures of four gold(I) complexes [AuL
 ₂]⁺[AuX ₂]⁻ and a
 by-product
 (L·LH⁺)[AuBr₂]⁻
 (L = substituted pyridine, X = Cl or Br).
;
_journal_coeditor_code           YZ2055
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              729
_journal_page_last               737
_journal_paper_doi               10.1107/S2056989024005437
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Au (C7 H9 N1)2] [Au Cl2]'
_chemical_formula_moiety         'C14 H18 Au N2 +, Au Cl2 -'
_chemical_formula_sum            'C14 H18 Au2 Cl2 N2'
_chemical_formula_weight         679.14
_chemical_name_systematic
;
Bis(3,5-dimethylpyridine)gold(I) dichloridoaurate(I)
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                105.356(5)
_cell_angle_beta                 90.788(4)
_cell_angle_gamma                96.311(4)
_cell_formula_units_Z            2
_cell_length_a                   6.7718(3)
_cell_length_b                   8.5627(5)
_cell_length_c                   15.1064(8)
_cell_measurement_reflns_used    11878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9440
_cell_measurement_theta_min      2.7940
_cell_volume                     838.71(8)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2014)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2014)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2014)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44852
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.959
_diffrn_reflns_theta_min         2.484
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    17.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.874
_refine_ls_extinction_coef       0.00055(6)
_refine_ls_extinction_expression
'Fc^*^ = kFc[1 + 0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method
;
SHELXL2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0220
_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)+(0.0126P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0395
_reflns_number_gt                4253
_reflns_number_total             5018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yz2055.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 2023167--2023171.cif.'
_cod_database_code               2023169
_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   0.176
_shelx_estimated_absorpt_t_max   0.842
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.19404(2) 0.41613(2) 0.44756(2) 0.01391(4) Uani d 1 . .
Au Au2 0.500000 1.000000 1.000000 0.02024(5) Uani d 1 . .
Au Au3 0.000000 1.000000 0.500000 0.01968(5) Uani d 1 . .
Cl Cl1 0.52929(15) 0.75061(11) 1.01852(7) 0.0298(2) Uani d 1 . .
Cl Cl2 0.16983(15) 0.81866(10) 0.40299(6) 0.0265(2) Uani d 1 . .
N N11 0.2983(4) 0.5264(3) 0.57698(19) 0.0143(6) Uani d 1 . .
C C12 0.3289(5) 0.6906(4) 0.6049(2) 0.0154(7) Uani d 1 . .
H H12 0.302272 0.750675 0.562391 0.019 Uiso calc 1 . .
C C13 0.3978(5) 0.7752(4) 0.6935(2) 0.0144(7) Uani d 1 . .
C C14 0.4386(4) 0.6835(4) 0.7535(2) 0.0138(7) Uani d 1 . .
H H14 0.485411 0.737610 0.814703 0.017 Uiso calc 1 . .
C C15 0.4122(5) 0.5140(4) 0.7256(2) 0.0163(7) Uani d 1 . .
C C16 0.3408(5) 0.4399(4) 0.6355(2) 0.0140(7) Uani d 1 . .
H H16 0.321583 0.324214 0.614935 0.017 Uiso calc 1 . .
C C17 0.4251(5) 0.9581(4) 0.7204(2) 0.0187(7) Uani d 1 . .
H H17A 0.546670 0.997066 0.694511 0.028 Uiso calc 1 . .
H H17B 0.435787 0.998634 0.787560 0.028 Uiso calc 1 . .
H H17C 0.310597 0.997990 0.696811 0.028 Uiso calc 1 . .
C C18 0.4577(5) 0.4110(4) 0.7885(2) 0.0217(8) Uani d 1 . .
H H18A 0.559862 0.341875 0.762129 0.033 Uiso calc 1 . .
H H18B 0.336588 0.342098 0.795489 0.033 Uiso calc 1 . .
H H18C 0.506095 0.481966 0.848735 0.033 Uiso calc 1 . .
N N21 0.1074(4) 0.3082(3) 0.31525(19) 0.0131(6) Uani d 1 . .
C C22 0.0795(5) 0.3988(4) 0.2563(2) 0.0154(7) Uani d 1 . .
H H22 0.088903 0.514002 0.279473 0.018 Uiso calc 1 . .
C C23 0.0379(5) 0.3303(4) 0.1639(2) 0.0148(7) Uani d 1 . .
C C24 0.0261(5) 0.1609(4) 0.1313(2) 0.0165(7) Uani d 1 . .
H H24 -0.001606 0.110207 0.067693 0.020 Uiso calc 1 . .
C C25 0.0543(5) 0.0655(4) 0.1908(2) 0.0158(7) Uani d 1 . .
C C26 0.0945(5) 0.1446(4) 0.2825(2) 0.0141(7) Uani d 1 . .
H H26 0.113969 0.081270 0.324199 0.017 Uiso calc 1 . .
C C27 0.0083(6) 0.4329(4) 0.0993(3) 0.0236(8) Uani d 1 . .
H H27A 0.010261 0.547109 0.134369 0.035 Uiso calc 1 . .
H H27B -0.120006 0.395214 0.065353 0.035 Uiso calc 1 . .
H H27C 0.115449 0.423334 0.055848 0.035 Uiso calc 1 . .
C C28 0.0428(5) -0.1171(4) 0.1578(2) 0.0194(7) Uani d 1 . .
H H28A 0.154670 -0.147117 0.118872 0.029 Uiso calc 1 . .
H H28B -0.082559 -0.160796 0.122245 0.029 Uiso calc 1 . .
H H28C 0.048879 -0.162509 0.210764 0.029 Uiso calc 1 . .
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 Au1 N21 . . 176.33(10) y
N11 Au1 Au1 . 2_566 75.62(7) y
N21 Au1 Au1 . 2_566 107.56(7) ?
Cl1 Au2 Cl1 . 2_677 180.0 y
Cl2 Au3 Cl2 . 2_576 180.0 y
C16 N11 C12 . . 119.4(3) y
C16 N11 Au1 . . 121.4(2) ?
C12 N11 Au1 . . 119.2(2) ?
N11 C12 C13 . . 122.5(3) ?
N11 C12 H12 . . 118.7 ?
C13 C12 H12 . . 118.7 ?
C12 C13 C14 . . 117.3(3) ?
C12 C13 C17 . . 119.7(3) ?
C14 C13 C17 . . 123.0(3) ?
C15 C14 C13 . . 121.2(3) ?
C15 C14 H14 . . 119.4 ?
C13 C14 H14 . . 119.4 ?
C14 C15 C16 . . 117.4(3) ?
C14 C15 C18 . . 122.5(3) ?
C16 C15 C18 . . 120.1(3) ?
N11 C16 C15 . . 122.3(3) ?
N11 C16 H16 . . 118.9 ?
C15 C16 H16 . . 118.9 ?
C13 C17 H17A . . 109.5 ?
C13 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C13 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C15 C18 H18A . . 109.5 ?
C15 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C15 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C26 N21 C22 . . 119.0(3) y
C26 N21 Au1 . . 120.2(2) ?
C22 N21 Au1 . . 120.6(2) ?
N21 C22 C23 . . 122.4(3) ?
N21 C22 H22 . . 118.8 ?
C23 C22 H22 . . 118.8 ?
C22 C23 C24 . . 117.8(3) ?
C22 C23 C27 . . 121.7(3) ?
C24 C23 C27 . . 120.6(3) ?
C25 C24 C23 . . 120.8(3) ?
C25 C24 H24 . . 119.6 ?
C23 C24 H24 . . 119.6 ?
C26 C25 C24 . . 117.5(3) ?
C26 C25 C28 . . 120.4(3) ?
C24 C25 C28 . . 122.0(3) ?
N21 C26 C25 . . 122.6(3) ?
N21 C26 H26 . . 118.7 ?
C25 C26 H26 . . 118.7 ?
C23 C27 H27A . . 109.5 ?
C23 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C23 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 N11 . 2.013(3) y
Au1 N21 . 2.016(3) y
Au1 Au1 2_566 3.3495(3) y
Au2 Cl1 . 2.2551(9) y
Au2 Cl1 2_677 2.2551(9) ?
Au3 Cl2 . 2.2617(9) y
Au3 Cl2 2_576 2.2617(9) ?
N11 C16 . 1.342(4) ?
N11 C12 . 1.348(4) ?
C12 C13 . 1.388(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.390(5) ?
C13 C17 . 1.500(4) ?
C14 C15 . 1.390(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.394(4) ?
C15 C18 . 1.508(4) ?
C16 H16 . 0.9500 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
N21 C26 . 1.349(4) ?
N21 C22 . 1.351(4) ?
C22 C23 . 1.375(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.396(4) ?
C23 C27 . 1.500(5) ?
C24 C25 . 1.389(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.380(5) ?
C25 C28 . 1.503(4) ?
C26 H26 . 0.9500 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C18 H18C Cl1 . 0.98 2.95 3.881(4) 159.8 yes
C28 H28B Cl1 1_444 0.98 2.96 3.934(4) 172.8 yes
C12 H12 Cl2 . 0.95 2.78 3.689(3) 160.0 yes
C22 H22 Cl2 . 0.95 2.77 3.670(3) 158.7 yes
C26 H26 Cl2 1_545 0.95 2.86 3.787(3) 163.8 yes
C26 H26 Au3 1_545 0.95 3.01 3.844(3) 147.6 yes
C26 H26 Au3 2_566 0.95 3.01 3.844(3) 147.6 yes
C17 H17A Cl2 2_676 0.98 3.00 3.941(4) 161.9 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 N11 C12 C13 . . . . -1.9(5) ?
Au1 N11 C12 C13 . . . . 179.1(2) ?
N11 C12 C13 C14 . . . . 1.1(5) ?
N11 C12 C13 C17 . . . . -178.9(3) ?
C12 C13 C14 C15 . . . . 0.3(5) ?
C17 C13 C14 C15 . . . . -179.7(3) ?
C13 C14 C15 C16 . . . . -0.8(5) ?
C13 C14 C15 C18 . . . . 179.1(3) ?
C12 N11 C16 C15 . . . . 1.3(5) ?
Au1 N11 C16 C15 . . . . -179.7(2) ?
C14 C15 C16 N11 . . . . 0.0(5) ?
C18 C15 C16 N11 . . . . -180.0(3) ?
C26 N21 C22 C23 . . . . 0.1(5) ?
Au1 N21 C22 C23 . . . . 174.0(2) ?
N21 C22 C23 C24 . . . . -0.4(5) ?
N21 C22 C23 C27 . . . . -179.7(3) ?
C22 C23 C24 C25 . . . . 0.4(5) ?
C27 C23 C24 C25 . . . . 179.7(3) ?
C23 C24 C25 C26 . . . . -0.1(5) ?
C23 C24 C25 C28 . . . . -179.9(3) ?
C22 N21 C26 C25 . . . . 0.1(5) ?
Au1 N21 C26 C25 . . . . -173.8(2) ?
C24 C25 C26 N21 . . . . -0.1(5) ?
C28 C25 C26 N21 . . . . 179.6(3) ?
