#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:39:55 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153220 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/57/7035780.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_7035780
loop_
_publ_author_name
'Chernyshev, Alexander N.'
'Chernysheva, Maria V.'
'Hirva, Pipsa'
'Kukushkin, Vadim Yu'
'Haukka, Matti'
_publ_section_title
;
 Weak aurophilic interactions in a series of Au(iii) double salts.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14523
_journal_page_last               14531
_journal_paper_doi               10.1039/c4dt03167a
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C8 H6 Au Cl2 N4, Au Cl2'
_chemical_formula_sum            'C8 H6 Au2 Cl4 N4'
_chemical_formula_weight         693.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   48.623(3)
_cell_length_b                   10.4011(6)
_cell_length_c                   11.0193(6)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.27
_cell_measurement_theta_min      2.72
_cell_volume                     5572.8(6)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28273
_diffrn_reflns_theta_full        33.40
_diffrn_reflns_theta_max         33.40
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    21.788
_exptl_absorpt_correction_T_max  0.2619
_exptl_absorpt_correction_T_min  0.0259
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0336
_reflns_number_gt                4765
_reflns_number_total             5046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03167a2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7035778--7035794.cif.'
_cod_database_code               7035780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
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
Au1 Au 0.584114(3) 0.773788(12) 0.374579(10) 0.01548(3) Uani 1 1 d .
Au2 Au 0.443553(3) 0.508148(12) 0.214732(12) 0.01953(3) Uani 1 1 d .
Cl1 Cl 0.62972(2) 0.79547(9) 0.34582(8) 0.0250(2) Uani 1 1 d .
Cl2 Cl 0.57704(2) 0.83648(8) 0.18164(8) 0.02128(18) Uani 1 1 d .
Cl3 Cl 0.43045(2) 0.55348(8) 0.40725(8) 0.02224(19) Uani 1 1 d .
Cl4 Cl 0.45651(3) 0.46763(9) 0.02259(9) 0.0325(2) Uani 1 1 d .
N1 N 0.54342(7) 0.7472(2) 0.4137(3) 0.0166(6) Uani 1 1 d .
N2 N 0.51401(7) 0.6832(3) 0.5724(3) 0.0206(6) Uani 1 1 d .
N3 N 0.56041(6) 0.6591(3) 0.7203(3) 0.0176(6) Uani 1 1 d .
N4 N 0.58759(7) 0.7178(3) 0.5518(3) 0.0173(6) Uani 1 1 d .
C1 C 0.52244(9) 0.7643(3) 0.3386(3) 0.0217(8) Uani 1 1 d .
H1 H 0.5257 0.7925 0.2579 0.026 Uiso 1 1 calc R
C2 C 0.49612(8) 0.7415(4) 0.3770(4) 0.0259(8) Uani 1 1 d .
H2 H 0.4808 0.7536 0.3249 0.031 Uiso 1 1 calc R
C3 C 0.49300(8) 0.7000(4) 0.4955(3) 0.0240(8) Uani 1 1 d .
H3 H 0.4749 0.6824 0.5239 0.029 Uiso 1 1 calc R
C4 C 0.53850(8) 0.7078(3) 0.5284(3) 0.0160(7) Uani 1 1 d .
C5 C 0.56312(8) 0.6931(3) 0.6055(3) 0.0155(7) Uani 1 1 d .
C6 C 0.58363(8) 0.6480(3) 0.7851(3) 0.0204(7) Uani 1 1 d .
H6 H 0.5823 0.6244 0.8682 0.024 Uiso 1 1 calc R
C7 C 0.60944(8) 0.6696(3) 0.7358(3) 0.0217(8) Uani 1 1 d .
H7 H 0.6256 0.6594 0.7831 0.026 Uiso 1 1 calc R
C8 C 0.61076(8) 0.7067(3) 0.6153(3) 0.0200(7) Uani 1 1 d .
H8 H 0.6280 0.7239 0.5783 0.024 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_publ_flag
N1 Au1 N4 80.78(12) yes
N1 Au1 Cl2 95.20(8) ?
N4 Au1 Cl2 175.92(10) ?
N1 Au1 Cl1 175.39(8) ?
N4 Au1 Cl1 94.68(10) ?
Cl2 Au1 Cl1 89.35(4) yes
Cl4 Au2 Cl3 178.77(3) yes
C1 N1 C4 119.3(3) ?
C1 N1 Au1 126.5(3) ?
C4 N1 Au1 114.2(3) ?
C4 N2 C3 115.7(3) ?
C5 N3 C6 116.7(3) ?
C8 N4 C5 119.8(3) ?
C8 N4 Au1 126.6(3) ?
C5 N4 Au1 113.5(2) ?
N1 C1 C2 120.2(4) ?
N1 C1 H1 119.9 ?
C2 C1 H1 119.9 ?
C1 C2 C3 116.6(4) ?
C1 C2 H2 121.7 ?
C3 C2 H2 121.7 ?
N2 C3 C2 123.7(4) ?
N2 C3 H3 118.2 ?
C2 C3 H3 118.2 ?
N2 C4 N1 124.5(3) ?
N2 C4 C5 120.2(3) ?
N1 C4 C5 115.3(3) ?
N3 C5 N4 123.9(3) ?
N3 C5 C4 119.9(3) ?
N4 C5 C4 116.2(3) ?
N3 C6 C7 122.7(4) ?
N3 C6 H6 118.6 ?
C7 C6 H6 118.6 ?
C8 C7 C6 117.6(4) ?
C8 C7 H7 121.2 ?
C6 C7 H7 121.2 ?
N4 C8 C7 119.3(4) ?
N4 C8 H8 120.4 ?
C7 C8 H8 120.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 N1 2.044(3) yes
Au1 N4 2.045(3) yes
Au1 Cl2 2.2502(9) yes
Au1 Cl1 2.2514(10) yes
Au2 Cl4 2.2488(10) yes
Au2 Cl3 2.2646(9) yes
N1 C1 1.326(5) ?
N1 C4 1.349(4) ?
N2 C4 1.311(5) ?
N2 C3 1.338(5) ?
N3 C5 1.320(4) ?
N3 C6 1.341(5) ?
N4 C8 1.332(5) ?
N4 C5 1.354(5) ?
C1 C2 1.369(6) ?
C1 H1 0.9500 ?
C2 C3 1.384(6) ?
C2 H2 0.9500 ?
C3 H3 0.9500 ?
C4 C5 1.476(5) ?
C6 C7 1.386(5) ?
C6 H6 0.9500 ?
C7 C8 1.384(5) ?
C7 H7 0.9500 ?
C8 H8 0.9500 ?
