#------------------------------------------------------------------------------
#$Date: 2024-08-01 05:19:28 +0300 (Thu, 01 Aug 2024) $
#$Revision: 293619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023219.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_2023219
loop_
_publ_author_name
'Döring, Cindy'
'Jones, Peter G.'
_publ_section_title
;
 Crystal structures of seven gold(III) complexes of the form LAuX 3 (L =
 substituted pyridine, X = Cl or Br)
;
_journal_coeditor_code           WM5729
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              894
_journal_page_last               909
_journal_paper_doi               10.1107/S2056989024007266
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Au Cl3 (C7 H9 N)]'
_chemical_formula_moiety         'C7 H9 Au Cl3 N'
_chemical_formula_sum            'C7 H9 Au Cl3 N'
_chemical_formula_weight         410.47
_chemical_name_systematic
;
Trichlorido(3,5-dimethylpyridine-κN)gold(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 112.333(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6240(3)
_cell_length_b                   15.9360(6)
_cell_length_c                   9.2538(4)
_cell_measurement_reflns_used    6320
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3340
_cell_measurement_theta_min      3.1490
_cell_volume                     1039.97(8)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.36.28 (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (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 0.954
_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  0.0366
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13810
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.879
_diffrn_reflns_theta_min         2.556
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.880
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0144P)²+1.5857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0322
_reflns_number_gt                1496
_reflns_number_total             1563
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5729.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023219
_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   0.155
_shelx_estimated_absorpt_t_max   0.588
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.500000 0.51448(2) 0.750000 0.01045(4) Uani d 1 . .
Cl Cl1 0.500000 0.37193(5) 0.750000 0.01757(16) Uani d 1 . .
Cl Cl2 0.74832(9) 0.51503(3) 0.66883(7) 0.01690(12) Uani d 1 . .
N N11 0.500000 0.64233(17) 0.750000 0.0120(5) Uani d 1 . .
C C12 0.4966(3) 0.68410(14) 0.6218(3) 0.0131(4) Uani d 1 . .
H H12 0.493575 0.653448 0.532835 0.016 Uiso calc 1 . .
C C13 0.4975(3) 0.77107(15) 0.6184(3) 0.0148(4) Uani d 1 . .
C C14 0.500000 0.8142(2) 0.750000 0.0152(6) Uani d 1 . .
H H14 0.500001 0.873853 0.750001 0.018 Uiso calc 1 . .
C C17 0.4978(4) 0.81692(16) 0.4755(3) 0.0205(5) Uani d 1 . .
H H17A 0.626920 0.818020 0.476847 0.031 Uiso calc 1 . .
H H17B 0.452929 0.874520 0.475849 0.031 Uiso calc 1 . .
H H17C 0.413758 0.787938 0.381216 0.031 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 Cl1 . . 180.0 y
N11 Au1 Cl2 . . 89.779(14) y
Cl1 Au1 Cl2 . . 90.221(14) y
N11 Au1 Cl2 . 2_656 89.779(14) ?
Cl1 Au1 Cl2 . 2_656 90.221(14) ?
Cl2 Au1 Cl2 . 2_656 179.56(3) y
C12 N11 C12 . 2_656 121.0(3) y
C12 N11 Au1 . . 119.50(14) ?
C12 N11 Au1 2_656 . 119.50(14) ?
N11 C12 C13 . . 120.9(2) ?
N11 C12 H12 . . 119.6 ?
C13 C12 H12 . . 119.6 ?
C12 C13 C14 . . 118.2(2) ?
C12 C13 C17 . . 120.3(2) ?
C14 C13 C17 . . 121.5(2) ?
C13 C14 C13 . 2_656 120.8(3) ?
C13 C14 H14 . . 119.6 ?
C13 C14 H14 2_656 . 119.6 ?
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 ?
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 . 2.037(3) y
Au1 Cl1 . 2.2716(8) y
Au1 Cl2 . 2.2867(6) y
Au1 Cl2 2_656 2.2867(6) ?
N11 C12 . 1.352(3) y
N11 C12 2_656 1.352(3) ?
C12 C13 . 1.386(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.392(3) ?
C13 C17 . 1.512(3) ?
C14 H14 . 0.9500 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 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
C12 H12 Cl1 5_666 0.95 2.67 3.564(2) 157.7 yes
C17 H17C Cl1 5_666 0.98 3.00 3.666(3) 126.2 ?
C14 H14 Cl2 3_455 0.95 2.87 3.659(3) 141.7 yes
C14 H14 Cl2 4_656 0.95 2.87 3.659(3) 141.7 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
Cl2 Au1 N11 C12 . . . . 51.15(11) y
Cl2 Au1 N11 C12 2_656 . . . -128.85(11) ?
Cl2 Au1 N11 C12 . . . 2_656 -128.85(11) y
Cl2 Au1 N11 C12 2_656 . . 2_656 51.15(11) ?
C12 N11 C12 C13 2_656 . . . 0.32(16) ?
Au1 N11 C12 C13 . . . . -179.68(16) ?
N11 C12 C13 C14 . . . . -0.6(3) ?
N11 C12 C13 C17 . . . . 178.70(19) ?
C12 C13 C14 C13 . . . 2_656 0.31(15) ?
C17 C13 C14 C13 . . . 2_656 -179.0(3) ?
