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#$Date: 2019-12-27 19:44:51 +0200 (Fri, 27 Dec 2019) $
#$Revision: 246229 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/19/2311987.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_2311987
loop_
_publ_author_name
'Döring, Cindy'
'Sui, Zhihong'
'Jones, Peter G.'
_publ_section_title
;
 3,4-Lutidinium salts with the diiodidoaurate(I) anion: structure of
 [(3,4-lut)₂H]⁺·[AuI₂]⁻
 and of two polymorphs of
 [(3,4-lut)₂H⁺]₂·[AuI₂]⁻·I<sup/>.
;
_journal_coeditor_code           KY3135
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              289
_journal_page_last               294
_journal_paper_doi               10.1107/S2053229618002218
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Au (C5 H5 N)2] [Au I2]'
_chemical_formula_moiety         'C10 H10 N2 Au 1+, Au I2 1-'
_chemical_formula_sum            'C10 H10 Au2 I2 N2'
_chemical_formula_weight         805.93
_chemical_name_systematic
;
Dipyridinegold(I) diiodidoaurate(I)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1692(3)
_cell_length_b                   14.2434(6)
_cell_length_c                   14.7445(6)
_cell_measurement_reflns_used    6515
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4620
_cell_measurement_theta_min      2.8620
_cell_volume                     1505.62(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (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 0.985
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22617
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         31.066
_diffrn_reflns_theta_min         2.763
_exptl_absorpt_coefficient_mu    23.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.555
_exptl_crystal_description       lath
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.253
_refine_diff_density_min         -1.949
_refine_ls_extinction_coef       0.00029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0230P)²+2.7451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                2081
_reflns_number_total             2339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ky3135sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        1505.61(10)
_cod_database_code               2311987
_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   0.058
_shelx_estimated_absorpt_t_max   0.453
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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
Au Au1 0.37960(3) 0.23901(2) 0.5000 0.01197(7) Uani d 1
I I1 0.65999(5) 0.34946(3) 0.5000 0.01650(10) Uani d 1
I I2 0.11965(5) 0.11783(3) 0.5000 0.01793(10) Uani d 1
Au Au2 0.13467(3) 0.40791(2) 0.5000 0.01174(7) Uani d 1
N N11 0.1390(4) 0.4020(3) 0.3618(2) 0.0138(7) Uani d 1
C C12 0.0553(6) 0.3289(3) 0.3192(3) 0.0174(9) Uani d 1
H H12 -0.0122 0.2842 0.3540 0.021 Uiso calc 1
C C13 0.0661(7) 0.3181(4) 0.2265(3) 0.0235(10) Uani d 1
H H13 0.0074 0.2662 0.1980 0.028 Uiso calc 1
C C14 0.1624(7) 0.3830(4) 0.1754(3) 0.0263(11) Uani d 1
H H14 0.1704 0.3764 0.1114 0.032 Uiso calc 1
C C15 0.2473(6) 0.4578(4) 0.2188(3) 0.0215(10) Uani d 1
H H15 0.3148 0.5034 0.1852 0.026 Uiso calc 1
C C16 0.2323(6) 0.4650(3) 0.3123(3) 0.0176(9) Uani d 1
H H16 0.2902 0.5164 0.3421 0.021 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'
I I -0.4742 1.8119 '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
I2 Au1 I1 . . 175.243(18) y
I2 Au1 Au2 . . 96.679(13) ?
I1 Au1 Au2 . . 88.078(13) ?
N11 Au2 N11 6_556 . 175.0(2) y
N11 Au2 Au1 . . 87.59(10) ?
N11 Au2 Au2 . 5_566 92.41(10) ?
Au1 Au2 Au2 . 5_566 179.771(13) y
C16 N11 C12 . . 118.9(4) ?
C16 N11 Au2 . . 121.7(3) ?
C12 N11 Au2 . . 119.2(3) ?
N11 C12 C13 . . 121.3(4) ?
N11 C12 H12 . . 119.3 ?
C13 C12 H12 . . 119.3 ?
C12 C13 C14 . . 119.8(5) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C13 C14 C15 . . 118.9(4) ?
C13 C14 H14 . . 120.6 ?
C15 C14 H14 . . 120.6 ?
C14 C15 C16 . . 118.9(4) ?
C14 C15 H15 . . 120.6 ?
C16 C15 H15 . . 120.6 ?
N11 C16 C15 . . 122.2(4) ?
N11 C16 H16 . . 118.9 ?
C15 C16 H16 . . 118.9 ?
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 I2 . 2.5401(5) y
Au1 I1 . 2.5526(4) y
Au1 Au2 . 2.9784(3) y
Au2 N11 . 2.040(4) y
Au2 Au2 5_566 3.2575(5) y
N11 C16 . 1.336(6) ?
N11 C12 . 1.356(6) ?
C12 C13 . 1.377(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.378(7) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.385(7) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.386(6) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
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
C16 H16 I1 5_666 0.95 3.03 3.904(5) 153.2
C13 H13 Au1 7_565 0.95 3.06 3.689(5) 125.0
C14 H14 Au1 7_565 0.95 3.12 3.717(5) 122.3
C15 H15 I2 3 0.95 3.21 4.064(5) 149.9
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
C16 N11 C12 C13 0.6(6)
Au2 N11 C12 C13 -175.2(4)
N11 C12 C13 C14 -0.5(7)
C12 C13 C14 C15 0.3(8)
C13 C14 C15 C16 -0.1(7)
C12 N11 C16 C15 -0.4(6)
Au2 N11 C16 C15 175.2(3)
C14 C15 C16 N11 0.2(7)
