#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/35/7013507.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_7013507
loop_
_publ_author_name
'Fan, Daming'
'Yang, Chang-Tong'
'Ranford, John D.'
'Vittal, Jagadese J.'
_publ_section_title
;
 Chemical and biological studies of gold(iii) complexes with
 uninegative bidentate N?N ligandsElectronic supplementary information
 (ESI) available: Least-squares planes and dihedral angles. See
 http://www.rsc.org/suppdata/dt/b3/b309310g/
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4749
_journal_paper_doi               10.1039/b309310g
_journal_year                    2003
_chemical_formula_sum            'C6 H6 Au2 Cl4 N4'
_chemical_formula_weight         669.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.185(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7067(1)
_cell_length_b                   11.3016(2)
_cell_length_c                   11.9686(2)
_cell_measurement_reflns_used    5087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.48
_cell_volume                     1312.96(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device       'Siemens SMART CCD System'
_diffrn_measurement_method       'frames ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7989
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    23.112
_exptl_absorpt_correction_T_max  0.1060
_exptl_absorpt_correction_T_min  0.0372
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_density_diffrn    3.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.248
_refine_ls_extinction_coef       0.00217(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                2631
_reflns_number_total             3190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309310g.txt
_cod_data_source_block           jdr47
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013507
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.02028(3) 0.18270(2) 0.47741(2) 0.02826(10) Uani 1 1 d . . .
Au2 Au -0.26148(3) 0.19516(2) 0.66506(2) 0.03027(10) Uani 1 1 d . . .
Cl1 Cl 0.0048(2) 0.11531(18) 0.29816(17) 0.0471(5) Uani 1 1 d . . .
Cl2 Cl 0.2062(2) 0.06455(18) 0.50495(18) 0.0447(5) Uani 1 1 d . . .
Cl3 Cl -0.4719(2) 0.12608(19) 0.61073(17) 0.0455(5) Uani 1 1 d . . .
Cl4 Cl -0.2724(3) 0.09722(19) 0.83172(18) 0.0522(6) Uani 1 1 d . . .
N1 N -0.1440(7) 0.2898(5) 0.4533(5) 0.0350(14) Uani 1 1 d . . .
N2 N -0.2553(6) 0.2881(5) 0.5204(5) 0.0331(14) Uani 1 1 d . . .
N3 N -0.0724(7) 0.2586(6) 0.7031(5) 0.0383(15) Uani 1 1 d . . .
N4 N 0.0369(6) 0.2442(6) 0.6350(5) 0.0352(14) Uani 1 1 d . . .
C1 C -0.1656(9) 0.3728(7) 0.3728(7) 0.0427(19) Uani 1 1 d . . .
H1A H -0.1050 0.3922 0.3156 0.051 Uiso 1 1 calc R . .
C2 C -0.2951(10) 0.4241(7) 0.3908(8) 0.052(2) Uani 1 1 d . . .
H2A H -0.3370 0.4830 0.3484 0.062 Uiso 1 1 calc R . .
C3 C -0.3473(9) 0.3694(7) 0.4843(7) 0.044(2) Uani 1 1 d . . .
H3A H -0.4319 0.3857 0.5172 0.053 Uiso 1 1 calc R . .
C4 C -0.0284(10) 0.3226(7) 0.7940(7) 0.047(2) Uani 1 1 d . . .
H4A H -0.0829 0.3446 0.8543 0.056 Uiso 1 1 calc R . .
C5 C 0.1062(9) 0.3484(8) 0.7820(7) 0.047(2) Uani 1 1 d . . .
H5A H 0.1615 0.3910 0.8313 0.057 Uiso 1 1 calc R . .
C6 C 0.1443(9) 0.2997(7) 0.6836(8) 0.047(2) Uani 1 1 d . . .
H6A H 0.2324 0.3040 0.6536 0.056 Uiso 1 1 calc R . .
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
N4 Au1 N1 89.3(3) . . ?
N4 Au1 Cl2 90.32(19) . . ?
N1 Au1 Cl2 179.29(19) . . ?
N4 Au1 Cl1 178.93(18) . . ?
N1 Au1 Cl1 90.92(19) . . ?
Cl2 Au1 Cl1 89.43(8) . . ?
N3 Au2 N2 88.8(3) . . ?
N3 Au2 Cl3 176.42(18) . . ?
N2 Au2 Cl3 87.86(19) . . ?
N3 Au2 Cl4 91.14(19) . . ?
N2 Au2 Cl4 177.59(18) . . ?
Cl3 Au2 Cl4 92.24(8) . . ?
N2 N1 C1 108.0(6) . . ?
N2 N1 Au1 122.6(4) . . ?
C1 N1 Au1 129.3(5) . . ?
N1 N2 C3 109.3(6) . . ?
N1 N2 Au2 122.9(5) . . ?
C3 N2 Au2 127.1(5) . . ?
N4 N3 C4 107.4(7) . . ?
N4 N3 Au2 122.4(5) . . ?
C4 N3 Au2 130.2(6) . . ?
C6 N4 N3 107.0(6) . . ?
C6 N4 Au1 128.6(6) . . ?
N3 N4 Au1 123.0(5) . . ?
N1 C1 C2 108.2(7) . . ?
C3 C2 C1 105.8(7) . . ?
N2 C3 C2 108.7(7) . . ?
C5 C4 N3 109.2(7) . . ?
C4 C5 C6 105.8(8) . . ?
N4 C6 C5 110.6(8) . . ?
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
Au1 N4 2.016(6) . ?
Au1 N1 2.022(6) . ?
Au1 Cl2 2.268(2) . ?
Au1 Cl1 2.2810(19) . ?
Au2 N3 2.021(7) . ?
Au2 N2 2.026(6) . ?
Au2 Cl3 2.280(2) . ?
Au2 Cl4 2.284(2) . ?
N1 N2 1.348(8) . ?
N1 C1 1.361(9) . ?
N2 C3 1.352(10) . ?
N3 N4 1.350(8) . ?
N3 C4 1.373(10) . ?
N4 C6 1.347(10) . ?
C1 C2 1.401(12) . ?
C2 C3 1.377(11) . ?
C4 C5 1.347(12) . ?
C5 C6 1.353(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
N4 Au1 N1 N2 -54.9(6) . . . . ?
Cl2 Au1 N1 N2 -114(14) . . . . ?
Cl1 Au1 N1 N2 126.1(6) . . . . ?
N4 Au1 N1 C1 125.0(7) . . . . ?
Cl2 Au1 N1 C1 66(15) . . . . ?
Cl1 Au1 N1 C1 -53.9(7) . . . . ?
C1 N1 N2 C3 -0.4(9) . . . . ?
Au1 N1 N2 C3 179.5(5) . . . . ?
C1 N1 N2 Au2 -171.3(5) . . . . ?
Au1 N1 N2 Au2 8.6(8) . . . . ?
N3 Au2 N2 N1 45.5(6) . . . . ?
Cl3 Au2 N2 N1 -133.2(5) . . . . ?
Cl4 Au2 N2 N1 134(4) . . . . ?
N3 Au2 N2 C3 -123.7(7) . . . . ?
Cl3 Au2 N2 C3 57.6(7) . . . . ?
Cl4 Au2 N2 C3 -35(5) . . . . ?
N2 Au2 N3 N4 -56.4(6) . . . . ?
Cl3 Au2 N3 N4 -35(4) . . . . ?
Cl4 Au2 N3 N4 126.0(6) . . . . ?
N2 Au2 N3 C4 122.3(7) . . . . ?
Cl3 Au2 N3 C4 144(3) . . . . ?
Cl4 Au2 N3 C4 -55.3(7) . . . . ?
C4 N3 N4 C6 -0.7(8) . . . . ?
Au2 N3 N4 C6 178.2(5) . . . . ?
C4 N3 N4 Au1 -168.4(5) . . . . ?
Au2 N3 N4 Au1 10.5(8) . . . . ?
N1 Au1 N4 C6 -120.7(7) . . . . ?
Cl2 Au1 N4 C6 58.7(7) . . . . ?
Cl1 Au1 N4 C6 -18(11) . . . . ?
N1 Au1 N4 N3 44.2(6) . . . . ?
Cl2 Au1 N4 N3 -136.4(6) . . . . ?
Cl1 Au1 N4 N3 147(10) . . . . ?
N2 N1 C1 C2 -0.1(9) . . . . ?
Au1 N1 C1 C2 180.0(6) . . . . ?
N1 C1 C2 C3 0.5(10) . . . . ?
N1 N2 C3 C2 0.7(9) . . . . ?
Au2 N2 C3 C2 171.1(6) . . . . ?
C1 C2 C3 N2 -0.8(10) . . . . ?
N4 N3 C4 C5 0.6(9) . . . . ?
Au2 N3 C4 C5 -178.2(6) . . . . ?
N3 C4 C5 C6 -0.2(10) . . . . ?
N3 N4 C6 C5 0.6(9) . . . . ?
Au1 N4 C6 C5 167.4(6) . . . . ?
C4 C5 C6 N4 -0.3(10) . . . . ?
