#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:39:55 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153220 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/57/7035779.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_7035779
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_formula_moiety         'C10 H8 Au Br2 N2, 0.5(Au Br4), 0.5(Au Br2)'
_chemical_formula_sum            'C10 H8 Au2 Br5 N2'
_chemical_formula_weight         949.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                102.236(2)
_cell_angle_beta                 98.441(2)
_cell_angle_gamma                117.4040(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7748(8)
_cell_length_b                   9.3873(8)
_cell_length_c                   12.1551(11)
_cell_measurement_reflns_used    7393
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.94
_cell_measurement_theta_min      2.58
_cell_volume                     833.53(13)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.787
_exptl_absorpt_coefficient_mu    29.551
_exptl_absorpt_correction_T_max  0.2174
_exptl_absorpt_correction_T_min  0.0735
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.784
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.184
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0288
_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)+(0.0181P)²+8.8812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2770
_reflns_number_total             3108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03167a2.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 7035778--7035794.cif.'
_cod_database_code               7035779
_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   0.060
_shelx_estimated_absorpt_t_max   0.074
_shelxl_version_number           2014-3
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
Au2 Au 0.0000 1.0000 0.0000 0.01943(11) Uani 1 2 d S . P
Au3 Au 0.5000 1.0000 0.5000 0.02168(12) Uani 1 2 d S . P
Au1 Au -0.07601(4) 0.76803(4) 0.27474(3) 0.01923(10) Uani 1 1 d . . .
Br2 Br -0.31737(11) 0.75928(12) 0.34842(8) 0.0272(2) Uani 1 1 d . . .
Br5 Br 0.25066(12) 0.74014(12) 0.48953(8) 0.0302(2) Uani 1 1 d . . .
Br3 Br -0.26727(12) 0.74833(11) -0.00633(8) 0.0278(2) Uani 1 1 d . . .
Br1 Br -0.23177(13) 0.46654(12) 0.21667(10) 0.0361(2) Uani 1 1 d . . .
Br4 Br -0.10736(12) 1.17553(12) 0.09394(8) 0.0275(2) Uani 1 1 d . . .
N2 N 0.0697(10) 1.0264(9) 0.3203(6) 0.0226(16) Uani 1 1 d . . .
N1 N 0.1386(9) 0.7965(9) 0.2159(6) 0.0214(15) Uani 1 1 d . . .
C6 C 0.2306(10) 1.0887(11) 0.2946(7) 0.0200(17) Uani 1 1 d . . .
C5 C 0.2671(11) 0.9572(11) 0.2361(7) 0.0212(18) Uani 1 1 d . . .
C10 C 0.0197(11) 1.1331(12) 0.3695(8) 0.0243(19) Uani 1 1 d . . .
H10C H -0.0925 1.0887 0.3864 0.029 Uiso 1 1 calc R U .
C3 C 0.4460(12) 0.8666(13) 0.1486(8) 0.029(2) Uani 1 1 d . . .
H3C H 0.5517 0.8910 0.1252 0.035 Uiso 1 1 calc R U .
C4 C 0.4226(12) 0.9977(12) 0.2038(8) 0.027(2) Uani 1 1 d . . .
H4C H 0.5115 1.1124 0.2189 0.032 Uiso 1 1 calc R U .
C9 C 0.1258(12) 1.3052(11) 0.3966(8) 0.0252(19) Uani 1 1 d . . .
H9C H 0.0882 1.3793 0.4318 0.030 Uiso 1 1 calc R U .
C1 C 0.1623(12) 0.6702(12) 0.1621(8) 0.0249(19) Uani 1 1 d . . .
H1C H 0.0713 0.5562 0.1470 0.030 Uiso 1 1 calc R U .
C7 C 0.3404(12) 1.2569(11) 0.3199(7) 0.0230(19) Uani 1 1 d . . .
H7C H 0.4522 1.2989 0.3025 0.028 Uiso 1 1 calc R U .
C2 C 0.3167(12) 0.7021(12) 0.1280(8) 0.027(2) Uani 1 1 d . . .
H2C H 0.3319 0.6115 0.0912 0.032 Uiso 1 1 calc R U .
C8 C 0.2887(12) 1.3683(12) 0.3714(8) 0.028(2) Uani 1 1 d . . .
H8C H 0.3646 1.4868 0.3891 0.034 Uiso 1 1 calc R U .
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
Br4 Au2 Br4 180.0 . 2_575
Br4 Au2 Br3 90.35(3) . .
Br4 Au2 Br3 89.65(3) 2_575 .
Br4 Au2 Br3 89.65(3) . 2_575
Br4 Au2 Br3 90.35(3) 2_575 2_575
Br3 Au2 Br3 180.0 . 2_575
Br5 Au3 Br5 180.0 . 2_676
N1 Au1 N2 80.1(3) . .
N1 Au1 Br1 96.4(2) . .
N2 Au1 Br1 176.5(2) . .
N1 Au1 Br2 175.3(2) . .
N2 Au1 Br2 95.2(2) . .
Br1 Au1 Br2 88.30(3) . .
C10 N2 C6 119.7(7) . .
C10 N2 Au1 125.8(6) . .
C6 N2 Au1 114.6(6) . .
C5 N1 C1 118.8(7) . .
C5 N1 Au1 115.4(6) . .
C1 N1 Au1 125.8(6) . .
C7 C6 N2 120.9(8) . .
C7 C6 C5 124.8(8) . .
N2 C6 C5 114.4(7) . .
N1 C5 C4 122.4(8) . .
N1 C5 C6 115.6(7) . .
C4 C5 C6 122.0(8) . .
N2 C10 C9 121.9(8) . .
N2 C10 H10C 119.1 . .
C9 C10 H10C 119.1 . .
C2 C3 C4 119.9(8) . .
C2 C3 H3C 120.0 . .
C4 C3 H3C 120.0 . .
C5 C4 C3 118.4(8) . .
C5 C4 H4C 120.8 . .
C3 C4 H4C 120.8 . .
C10 C9 C8 118.5(8) . .
C10 C9 H9C 120.7 . .
C8 C9 H9C 120.7 . .
N1 C1 C2 121.8(8) . .
N1 C1 H1C 119.1 . .
C2 C1 H1C 119.1 . .
C6 C7 C8 119.5(8) . .
C6 C7 H7C 120.2 . .
C8 C7 H7C 120.2 . .
C3 C2 C1 118.7(8) . .
C3 C2 H2C 120.6 . .
C1 C2 H2C 120.6 . .
C9 C8 C7 119.5(8) . .
C9 C8 H8C 120.2 . .
C7 C8 H8C 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au2 Br4 2.4195(9) .
Au2 Br4 2.4195(9) 2_575
Au2 Br3 2.4202(9) .
Au2 Br3 2.4202(9) 2_575
Au3 Br5 2.3722(9) .
Au3 Br5 2.3722(9) 2_676
Au1 N1 2.035(7) .
Au1 N2 2.048(7) .
Au1 Br1 2.3845(10) .
Au1 Br2 2.3921(9) .
N2 C10 1.335(11) .
N2 C6 1.371(11) .
N1 C5 1.343(11) .
N1 C1 1.348(11) .
C6 C7 1.350(12) .
C6 C5 1.480(12) .
C5 C4 1.380(12) .
C10 C9 1.373(13) .
C10 H10C 0.9500 .
C3 C2 1.369(14) .
C3 C4 1.390(13) .
C3 H3C 0.9500 .
C4 H4C 0.9500 .
C9 C8 1.383(12) .
C9 H9C 0.9500 .
C1 C2 1.393(12) .
C1 H1C 0.9500 .
C7 C8 1.390(13) .
C7 H7C 0.9500 .
C2 H2C 0.9500 .
C8 H8C 0.9500 .
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
C10 N2 C6 C7 0.8(12)
Au1 N2 C6 C7 180.0(6)
C10 N2 C6 C5 -177.7(7)
Au1 N2 C6 C5 1.5(9)
C1 N1 C5 C4 -0.1(12)
Au1 N1 C5 C4 178.6(7)
C1 N1 C5 C6 179.6(7)
Au1 N1 C5 C6 -1.8(9)
C7 C6 C5 N1 -178.2(8)
N2 C6 C5 N1 0.2(11)
C7 C6 C5 C4 1.4(13)
N2 C6 C5 C4 179.8(8)
C6 N2 C10 C9 -0.5(13)
Au1 N2 C10 C9 -179.6(7)
N1 C5 C4 C3 -0.1(13)
C6 C5 C4 C3 -179.7(8)
C2 C3 C4 C5 -0.3(13)
N2 C10 C9 C8 0.2(14)
C5 N1 C1 C2 0.6(13)
Au1 N1 C1 C2 -178.0(6)
N2 C6 C7 C8 -0.7(13)
C5 C6 C7 C8 177.7(8)
C4 C3 C2 C1 0.7(13)
N1 C1 C2 C3 -0.9(14)
C10 C9 C8 C7 0.0(13)
C6 C7 C8 C9 0.3(13)
