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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/7/24/18/7241888.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_7241888
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
_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                111.477(5)
_cell_angle_beta                 92.248(4)
_cell_angle_gamma                92.294(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6012(4)
_cell_length_b                   7.6086(5)
_cell_length_c                   9.9648(4)
_cell_measurement_reflns_used    4857
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.1860
_cell_measurement_theta_min      3.3680
_cell_volume                     534.96(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0442
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            8983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         3.571
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    14.457
_exptl_absorpt_correction_T_max  0.293
_exptl_absorpt_correction_T_min  0.045
_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    2.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0145(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   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0196
_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)+(0.0178P)²+0.0219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1774
_reflns_number_total             1874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra08731a2.cif
_cod_data_source_block           1_qz
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__diffrn_reflns_limit_h_min' was replaced with
'_diffrn_reflns_limit_h_min'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 
;
_cod_database_code               7241888
_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   0.081
_shelx_estimated_absorpt_t_max   0.326
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
N1 N 0.8113(6) -0.0819(6) 0.5251(4) 0.0387(10) Uani 1 1 d . . . . .
C2 C 0.8739(7) 0.0196(7) 0.6547(5) 0.0354(12) Uani 1 1 d . . . . .
H2 H 0.9834 0.0833 0.6645 0.042 Uiso 1 1 calc R U . . .
N3 N 0.7900(5) 0.0394(5) 0.7778(4) 0.0279(9) Uani 1 1 d . . . . .
C4 C 0.6366(6) -0.0551(7) 0.7659(5) 0.0313(11) Uani 1 1 d . . . . .
H4 H 0.5807 -0.0484 0.8488 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5577(6) -0.1647(6) 0.6307(5) 0.0284(11) Uani 1 1 d . . . . .
C9 C 0.6515(6) -0.1735(7) 0.5096(5) 0.0309(11) Uani 1 1 d . . . . .
C8 C 0.5749(7) -0.2774(7) 0.3698(5) 0.0395(13) Uani 1 1 d . . . . .
H8 H 0.6353 -0.2853 0.2886 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4129(7) -0.3653(8) 0.3550(5) 0.0429(13) Uani 1 1 d . . . . .
H7 H 0.3628 -0.4333 0.2628 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3183(7) -0.3560(7) 0.4762(5) 0.0398(13) Uani 1 1 d . . . . .
H6 H 0.2069 -0.4169 0.4632 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3896(7) -0.2581(7) 0.6124(5) 0.0371(12) Uani 1 1 d . . . . .
H5 H 0.3279 -0.2529 0.6924 0.044 Uiso 1 1 calc R U . . .
Cl3 Cl 0.61586(17) 0.3229(2) 1.02641(13) 0.0433(3) Uani 1 1 d . . . . .
Cl2 Cl 0.9947(2) 0.4324(2) 1.19311(15) 0.0583(4) Uani 1 1 d . . . . .
Cl1 Cl 1.17106(17) 0.1343(2) 0.92011(16) 0.0467(3) Uani 1 1 d . . . . .
Au1 Au 0.89185(2) 0.22515(2) 0.97423(2) 0.02864(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
C2 N1 C9 118.2(4) . . ?
N1 C2 N3 124.5(5) . . ?
N1 C2 H2 117.7 . . ?
N3 C2 H2 117.7 . . ?
C4 N3 C2 118.4(4) . . ?
C4 N3 Au1 120.9(3) . . ?
C2 N3 Au1 120.5(3) . . ?
N3 C4 C10 120.9(4) . . ?
N3 C4 H4 119.6 . . ?
C10 C4 H4 119.6 . . ?
C4 C10 C9 116.8(5) . . ?
C4 C10 C5 122.9(4) . . ?
C9 C10 C5 120.3(4) . . ?
N1 C9 C10 121.1(4) . . ?
N1 C9 C8 119.8(4) . . ?
C10 C9 C8 119.1(5) . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C7 C6 121.5(5) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C5 C10 119.3(5) . . ?
C6 C5 H5 120.3 . . ?
C10 C5 H5 120.3 . . ?
N3 Au1 Cl2 178.03(11) . . ?
N3 Au1 Cl3 88.56(11) . . ?
Cl2 Au1 Cl3 89.49(5) . . ?
N3 Au1 Cl1 91.72(11) . . ?
Cl2 Au1 Cl1 90.24(6) . . ?
Cl3 Au1 Cl1 178.36(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
N1 C2 1.297(6) . ?
N1 C9 1.351(6) . ?
C2 N3 1.367(6) . ?
C2 H2 0.9300 . ?
N3 C4 1.322(6) . ?
N3 Au1 2.049(4) . ?
C4 C10 1.395(6) . ?
C4 H4 0.9300 . ?
C10 C9 1.407(6) . ?
C10 C5 1.409(7) . ?
C9 C8 1.413(6) . ?
C8 C7 1.353(7) . ?
C8 H8 0.9300 . ?
C7 C6 1.411(7) . ?
C7 H7 0.9300 . ?
C6 C5 1.364(7) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
Cl3 Au1 2.2698(12) . ?
Cl2 Au1 2.2590(13) . ?
Cl1 Au1 2.2819(13) . ?
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
C9 N1 C2 N3 0.7(8) . . . . ?
N1 C2 N3 C4 2.1(7) . . . . ?
N1 C2 N3 Au1 -173.8(4) . . . . ?
C2 N3 C4 C10 -3.3(7) . . . . ?
Au1 N3 C4 C10 172.6(3) . . . . ?
N3 C4 C10 C9 1.8(7) . . . . ?
N3 C4 C10 C5 -175.9(4) . . . . ?
C2 N1 C9 C10 -2.2(7) . . . . ?
C2 N1 C9 C8 176.7(4) . . . . ?
C4 C10 C9 N1 1.0(7) . . . . ?
C5 C10 C9 N1 178.8(5) . . . . ?
C4 C10 C9 C8 -177.9(4) . . . . ?
C5 C10 C9 C8 -0.1(7) . . . . ?
N1 C9 C8 C7 -178.5(5) . . . . ?
C10 C9 C8 C7 0.4(7) . . . . ?
C9 C8 C7 C6 -0.1(8) . . . . ?
C8 C7 C6 C5 -0.4(8) . . . . ?
C7 C6 C5 C10 0.7(8) . . . . ?
C4 C10 C5 C6 177.2(5) . . . . ?
C9 C10 C5 C6 -0.4(7) . . . . ?
