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#$Date: 2020-12-19 08:01:50 +0200 (Sat, 19 Dec 2020) $
#$Revision: 260010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241892.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_7241892
loop_
_publ_author_name
'Glišić, Biljana Đ.'
'Warżajtis, Beata'
'Hoffmann, Marcin'
'Rychlewska, Urszula'
'Djuran, Miloš I.'
_publ_section_title
;
 Mononuclear gold(iii) complexes with diazanaphthalenes: the influence of
 the position of nitrogen atoms in the aromatic rings on the complex
 crystalline properties
;
_journal_issue                   72
_journal_name_full               'RSC Advances'
_journal_page_first              44481
_journal_page_last               44493
_journal_paper_doi               10.1039/D0RA08731A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C8 H6 Au Cl3 N2'
_chemical_formula_sum            'C8 H6 Au Cl3 N2'
_chemical_formula_weight         433.46
_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-2014/7
_audit_update_record
;
2020-07-17 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                113.353(5)
_cell_angle_beta                 95.989(4)
_cell_angle_gamma                104.639(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8424(4)
_cell_length_b                   8.1614(4)
_cell_length_c                   9.7794(5)
_cell_measurement_reflns_used    5383
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4370
_cell_measurement_theta_min      3.2810
_cell_volume                     541.06(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies (2014)
;
_computing_molecular_graphics    'Mercury (Bruno, et al. 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9111
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.872
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.294
_exptl_absorpt_correction_T_max  0.216
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;   
CrysAlisPro (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897,
Agilent Technologies, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0230(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0181
_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)+(0.0122P)²+0.2760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1817
_reflns_number_total             1914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra08731a2.cif
_cod_data_source_block           2_phtz
_cod_original_cell_volume        541.06(5)
_cod_database_code               7241892
_shelx_shelxl_version_number     2014/7
_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   0.162
_shelx_estimated_absorpt_t_max   0.329
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
C1 C 0.7998(6) 0.5000(7) 0.7365(5) 0.0333(11) Uani 1 1 d . . . . .
H1 H 0.8628 0.5604 0.6851 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6179(6) 0.3104(7) 0.8708(5) 0.0358(11) Uani 1 1 d . . . . .
H4 H 0.5557 0.2415 0.9169 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7765(7) 0.5714(7) 1.1283(6) 0.0407(12) Uani 1 1 d . . . . .
H5 H 0.7117 0.5088 1.1774 0.049 Uiso 1 1 calc R U . . .
C6 C 0.9044(7) 0.7465(8) 1.2120(6) 0.0453(13) Uani 1 1 d . . . . .
H6 H 0.9243 0.8033 1.3182 0.054 Uiso 1 1 calc R U . . .
C7 C 1.0050(7) 0.8400(7) 1.1386(6) 0.0439(13) Uani 1 1 d . . . . .
H7 H 1.0926 0.9571 1.1971 0.053 Uiso 1 1 calc R U . . .
C8 C 0.9771(7) 0.7630(7) 0.9844(6) 0.0410(12) Uani 1 1 d . . . . .
H8 H 1.0446 0.8264 0.9370 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8446(6) 0.5859(6) 0.8964(5) 0.0299(10) Uani 1 1 d . . . . .
C10 C 0.7452(6) 0.4889(7) 0.9689(5) 0.0308(10) Uani 1 1 d . . . . .
N2 N 0.6724(5) 0.3378(5) 0.6564(4) 0.0293(9) Uani 1 1 d . . . . .
N3 N 0.5797(5) 0.2335(6) 0.7219(5) 0.0363(10) Uani 1 1 d . . . . .
Cl1 Cl 0.85297(18) 0.2182(2) 0.38918(18) 0.0559(4) Uani 1 1 d . . . . .
Cl2 Cl 0.4728(2) 0.15705(19) 0.17723(14) 0.0509(4) Uani 1 1 d . . . . .
Cl3 Cl 0.30650(16) 0.27179(19) 0.47712(15) 0.0427(3) Uani 1 1 d . . . . .
Au1 Au 0.57830(2) 0.24323(2) 0.42867(2) 0.02981(10) Uani 1 1 d . . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C9 122.4(4) . . ?
N2 C1 H1 118.8 . . ?
C9 C1 H1 118.8 . . ?
N3 C4 C10 126.0(4) . . ?
N3 C4 H4 117.0 . . ?
C10 C4 H4 117.0 . . ?
C6 C5 C10 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
C10 C5 H5 120.3 . . ?
C5 C6 C7 120.6(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C1 C9 C8 123.2(4) . . ?
C1 C9 C10 116.7(4) . . ?
C8 C9 C10 120.1(4) . . ?
C5 C10 C9 119.6(4) . . ?
C5 C10 C4 124.6(4) . . ?
C9 C10 C4 115.9(4) . . ?
C1 N2 N3 122.9(4) . . ?
C1 N2 Au1 120.9(3) . . ?
N3 N2 Au1 115.8(3) . . ?
C4 N3 N2 116.0(4) . . ?
N2 Au1 Cl2 176.18(11) . . ?
N2 Au1 Cl1 89.80(11) . . ?
Cl2 Au1 Cl1 91.52(5) . . ?
N2 Au1 Cl3 88.22(10) . . ?
Cl2 Au1 Cl3 90.46(5) . . ?
Cl1 Au1 Cl3 178.01(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.308(6) . ?
C1 C9 1.397(6) . ?
C1 H1 0.9300 . ?
C4 N3 1.301(6) . ?
C4 C10 1.413(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(7) . ?
C5 C10 1.395(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.352(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.410(6) . ?
N2 N3 1.372(5) . ?
N2 Au1 2.027(4) . ?
Cl1 Au1 2.2724(13) . ?
Cl2 Au1 2.2662(12) . ?
Cl3 Au1 2.2797(12) . ?
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
_geom_torsion_publ_flag
C10 C5 C6 C7 -1.2(8) . . . . ?
C5 C6 C7 C8 1.3(8) . . . . ?
C6 C7 C8 C9 0.0(8) . . . . ?
N2 C1 C9 C8 -177.9(4) . . . . ?
N2 C1 C9 C10 0.0(7) . . . . ?
C7 C8 C9 C1 176.5(5) . . . . ?
C7 C8 C9 C10 -1.2(7) . . . . ?
C6 C5 C10 C9 0.0(7) . . . . ?
C6 C5 C10 C4 180.0(5) . . . . ?
C1 C9 C10 C5 -176.6(4) . . . . ?
C8 C9 C10 C5 1.3(7) . . . . ?
C1 C9 C10 C4 3.4(6) . . . . ?
C8 C9 C10 C4 -178.8(4) . . . . ?
N3 C4 C10 C5 176.6(5) . . . . ?
N3 C4 C10 C9 -3.3(7) . . . . ?
C9 C1 N2 N3 -3.9(7) . . . . ?
C9 C1 N2 Au1 167.9(3) . . . . ?
C10 C4 N3 N2 -0.3(7) . . . . ?
C1 N2 N3 C4 4.0(6) . . . . ?
Au1 N2 N3 C4 -168.2(3) . . . . ?
