#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:06:04 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023170.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_2023170
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 N)2] [Au Br2]'
_chemical_formula_moiety         'C14 H18 Au N2 +, Au Br2 -'
_chemical_formula_sum            'C14 H18 Au2 Br2 N2'
_chemical_formula_weight         768.06
_chemical_name_systematic
;
Bis(3,5-dimethylpyridine)gold(I) dibromidoaurate(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                105.720(3)
_cell_angle_beta                 90.741(3)
_cell_angle_gamma                98.242(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8343(2)
_cell_length_b                   8.6676(3)
_cell_length_c                   15.4049(6)
_cell_measurement_reflns_used    11289
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3870
_cell_measurement_theta_min      2.7480
_cell_volume                     868.05(5)
_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 0.987
_diffrn_measured_fraction_theta_max 0.947
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47547
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.868
_diffrn_reflns_theta_min         2.470
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    21.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.797
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0260
_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)+(0.0219P)²+1.2753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                4424
_reflns_number_total             5187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yz2055.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 2023167--2023171.cif.'
_cod_original_cell_volume        868.05(6)
_cod_database_code               2023170
_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   0.141
_shelx_estimated_absorpt_t_max   0.565
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 0.19570(2) 0.41886(2) 0.44593(2) 0.01603(5) Uani d 1 . .
Au Au2 0.500000 1.000000 1.000000 0.01924(6) Uani d 1 . .
Au Au3 0.000000 1.000000 0.500000 0.02067(6) Uani d 1 . .
Br Br1 0.52006(7) 0.73692(6) 1.01523(3) 0.02540(10) Uani d 1 . .
Br Br2 0.20599(7) 0.83275(5) 0.40665(3) 0.02658(10) Uani d 1 . .
N N11 0.2943(5) 0.5230(4) 0.5751(2) 0.0152(7) Uani d 1 . .
C C12 0.3267(6) 0.6861(5) 0.6073(3) 0.0155(8) Uani d 1 . .
H H12 0.303987 0.749753 0.567858 0.019 Uiso calc 1 . .
C C13 0.3920(5) 0.7640(5) 0.6962(3) 0.0140(8) Uani d 1 . .
C C14 0.4273(6) 0.6685(5) 0.7522(3) 0.0153(8) Uani d 1 . .
H H14 0.471316 0.718623 0.813470 0.018 Uiso calc 1 . .
C C15 0.3989(6) 0.4995(5) 0.7196(3) 0.0160(8) Uani d 1 . .
C C16 0.3306(6) 0.4319(5) 0.6305(3) 0.0174(8) Uani d 1 . .
H H16 0.308315 0.317109 0.607344 0.021 Uiso calc 1 . .
C C17 0.4223(6) 0.9468(5) 0.7279(3) 0.0208(9) Uani d 1 . .
H H17A 0.550060 0.989932 0.708878 0.031 Uiso calc 1 . .
H H17B 0.420962 0.982022 0.793930 0.031 Uiso calc 1 . .
H H17C 0.315707 0.987083 0.701549 0.031 Uiso calc 1 . .
C C18 0.4381(7) 0.3933(5) 0.7785(3) 0.0228(9) Uani d 1 . .
H H18A 0.315004 0.323694 0.783605 0.034 Uiso calc 1 . .
H H18B 0.487960 0.461321 0.838657 0.034 Uiso calc 1 . .
H H18C 0.537008 0.325742 0.751645 0.034 Uiso calc 1 . .
N N21 0.1143(5) 0.3142(4) 0.3145(2) 0.0148(7) Uani d 1 . .
C C22 0.0880(6) 0.4055(5) 0.2581(3) 0.0162(8) Uani d 1 . .
H H22 0.096229 0.519517 0.282510 0.019 Uiso calc 1 . .
C C23 0.0492(6) 0.3390(5) 0.1660(3) 0.0164(8) Uani d 1 . .
C C24 0.0346(6) 0.1713(5) 0.1324(3) 0.0169(8) Uani d 1 . .
H H24 0.008230 0.121915 0.069543 0.020 Uiso calc 1 . .
C C25 0.0581(6) 0.0759(5) 0.1894(3) 0.0170(8) Uani d 1 . .
C C26 0.0981(6) 0.1531(5) 0.2809(3) 0.0155(8) Uani d 1 . .
H H26 0.114579 0.089239 0.321041 0.019 Uiso calc 1 . .
C C27 0.0228(7) 0.4448(5) 0.1048(3) 0.0236(10) Uani d 1 . .
H H27A 0.031442 0.557834 0.140983 0.035 Uiso calc 1 . .
H H27B -0.107061 0.409300 0.072230 0.035 Uiso calc 1 . .
H H27C 0.126917 0.436179 0.061299 0.035 Uiso calc 1 . .
C C28 0.0451(7) -0.1053(5) 0.1556(3) 0.0224(9) Uani d 1 . .
H H28A -0.083934 -0.151890 0.123778 0.034 Uiso calc 1 . .
H H28B 0.060274 -0.150212 0.206816 0.034 Uiso calc 1 . .
H H28C 0.150565 -0.132027 0.114132 0.034 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'
Br Br -0.2901 2.4595 '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 . . 176.50(13) y
Br1 Au2 Br1 . 2_677 180.0 y
Br2 Au3 Br2 2_576 . 180.0 y
C12 N11 C16 . . 119.1(4) y
C12 N11 Au1 . . 119.9(3) ?
C16 N11 Au1 . . 120.9(3) ?
N11 C12 C13 . . 122.3(4) ?
N11 C12 H12 . . 118.9 ?
C13 C12 H12 . . 118.9 ?
C12 C13 C14 . . 117.8(4) ?
C12 C13 C17 . . 119.4(4) ?
C14 C13 C17 . . 122.8(4) ?
C13 C14 C15 . . 120.8(4) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C16 C15 C14 . . 117.5(4) ?
C16 C15 C18 . . 120.6(4) ?
C14 C15 C18 . . 121.9(4) ?
N11 C16 C15 . . 122.4(4) ?
N11 C16 H16 . . 118.8 ?
C15 C16 H16 . . 118.8 ?
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 . . 119.1(4) y
C26 N21 Au1 . . 120.0(3) ?
C22 N21 Au1 . . 120.7(3) ?
N21 C22 C23 . . 122.3(4) ?
N21 C22 H22 . . 118.8 ?
C23 C22 H22 . . 118.8 ?
C22 C23 C24 . . 117.5(4) ?
C22 C23 C27 . . 121.0(4) ?
C24 C23 C27 . . 121.5(4) ?
C25 C24 C23 . . 120.8(4) ?
C25 C24 H24 . . 119.6 ?
C23 C24 H24 . . 119.6 ?
C24 C25 C26 . . 117.8(4) ?
C24 C25 C28 . . 122.4(4) ?
C26 C25 C28 . . 119.9(4) ?
N21 C26 C25 . . 122.4(4) ?
N21 C26 H26 . . 118.8 ?
C25 C26 H26 . . 118.8 ?
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 . 2.012(3) y
Au1 N21 . 2.016(4) y
Au1 Au1 2_566 3.4400(3) y
Au2 Br1 . 2.3775(5) y
Au2 Br1 2_677 2.3775(5) ?
Au3 Br2 2_576 2.3789(5) ?
Au3 Br2 . 2.3789(5) y
N11 C12 . 1.349(5) ?
N11 C16 . 1.353(6) ?
C12 C13 . 1.387(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.389(6) ?
C13 C17 . 1.508(6) ?
C14 C15 . 1.397(6) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.384(6) ?
C15 C18 . 1.503(6) ?
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 . 1.338(5) ?
N21 C22 . 1.350(5) ?
C22 C23 . 1.386(6) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.393(6) ?
C23 C27 . 1.509(6) ?
C24 C25 . 1.382(6) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.392(6) ?
C25 C28 . 1.504(6) ?
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
C14 H14 Br1 . 0.95 3.08 3.961(4) 155.0 yes
C18 H18B Br1 . 0.98 3.08 4.008(5) 159.2 yes
C27 H27B Br1 2_566 0.98 3.06 4.029(5) 172.2 yes
C27 H27C Br1 2_666 0.98 3.10 3.955(5) 146.5 yes
C28 H28A Br1 1_444 0.98 3.05 4.026(5) 173.3 yes
C12 H12 Br2 . 0.95 2.86 3.771(4) 160.3 yes
C17 H17A Br2 2_676 0.98 3.02 3.911(4) 151.4 yes
C22 H22 Br2 . 0.95 2.86 3.755(4) 158.3 yes
C26 H26 Br2 1_545 0.95 3.01 3.933(4) 165.5 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 . . . . -1.5(6) ?
Au1 N11 C12 C13 . . . . 179.1(3) ?
N11 C12 C13 C14 . . . . 1.1(6) ?
N11 C12 C13 C17 . . . . -179.2(4) ?
C12 C13 C14 C15 . . . . 0.4(6) ?
C17 C13 C14 C15 . . . . -179.4(4) ?
C13 C14 C15 C16 . . . . -1.4(6) ?
C13 C14 C15 C18 . . . . 179.3(4) ?
C12 N11 C16 C15 . . . . 0.4(6) ?
Au1 N11 C16 C15 . . . . 179.8(3) ?
C14 C15 C16 N11 . . . . 1.0(6) ?
C18 C15 C16 N11 . . . . -179.7(4) ?
C26 N21 C22 C23 . . . . -1.6(6) ?
Au1 N21 C22 C23 . . . . 174.2(3) ?
N21 C22 C23 C24 . . . . 1.1(6) ?
N21 C22 C23 C27 . . . . -179.3(4) ?
C22 C23 C24 C25 . . . . 0.0(6) ?
C27 C23 C24 C25 . . . . -179.6(4) ?
C23 C24 C25 C26 . . . . -0.5(6) ?
C23 C24 C25 C28 . . . . -179.4(4) ?
C22 N21 C26 C25 . . . . 1.1(6) ?
Au1 N21 C26 C25 . . . . -174.7(3) ?
C24 C25 C26 N21 . . . . 0.0(6) ?
C28 C25 C26 N21 . . . . 178.9(4) ?
