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#$Date: 2019-11-07 17:03:02 +0200 (Thu, 07 Nov 2019) $
#$Revision: 7333 $
#$URL: svn://www.crystallography.net/cod-tools/trunk/tests/inputs/2000695.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000695
loop_
_publ_author_name
'Jones, P. G.'
_publ_section_title
;
 Tetrakis(triphenylstibine)gold(I) perchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1487
_journal_page_last               1488
_journal_paper_doi               10.1107/S0108270192000246
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C72 H60 Au1 Sb4,Cl1 O4'
_chemical_formula_sum            'C72 H60 Au Cl O4 Sb4'
_chemical_formula_weight         1708.6
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.5860(8)
_cell_length_b                   14.5860(8)
_cell_length_c                   52.351(4)
_cell_volume                     9645.6(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.8
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             4944
_cod_data_source_file            ha0090.cif
_cod_data_source_block           ha0090a
_cod_depositor_comments
;
 Updating space group information and adding symmetry operation loop.

 Antanas Vaitkus,
 2017-08-14
;
_cod_original_cell_volume        9646
_cod_original_sg_symbol_H-M      'R -3 {hexagonal axes}'
_cod_original_formula_sum        'C72 H60 Au1 Cl1 O4 Sb4'
_cod_database_code               2000695
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -x+2/3,-y+1/3,-z+1/3
11 y+2/3,-x+y+1/3,-z+1/3
12 x-y+2/3,x+1/3,-z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -x+1/3,-y+2/3,-z+2/3
17 y+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,x+2/3,-z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Au .6667 .3333 .586890(10) .0350(10)
Sb(1) .6667 .3333 .536110(10) .0420(10)
Sb(2) .52938(3) .38950(3) .603240(10) .0410(10)
C(12) .8356(4) .3650(3) .49670(10) .071(2)
C(13) .9088 .3445 .4846 .093(3)
C(14) .9235 .2623 .4933 .081(2)
C(15) .8649 .2006 .5140 .075(2)
C(16) .7916 .2210 .5260 .066(2)
C(11) .7769 .3032 .5174 .0460(10)
C(22) .4220(3) .3878(5) .65370(10) .089(3)
C(23) .4175 .4066 .6797 .121(4)
C(24) .5083 .4450 .6947 .117(4)
C(25) .6037 .4647 .6838 .096(3)
C(26) .6082 .4459 .6578 .073(2)
C(21) .5174 .4075 .6428 .057(2)
C(32) .3381(4) .1688(4) .59650(10) .077(2)
C(33) .2395 .0919 .5873 .096(3)
C(34) .1739 .1222 .5750 .081(2)
C(35) .2070 .2293 .5719 .075(2)
C(36) .3056 .3061 .5811 .060(2)
C(31) .3712 .2759 .5934 .0470(10)
C(42) .5708(4) .5659(4) .56530(10) .066(2)
C(43) .5667 .6524 .5553 .079(2)
C(44) .5239 .7022 .5698 .070(2)
C(45) .4852 .6654 .5943 .078(2)
C(46) .4893 .5789 .6043 .056(2)
C(41) .5321 .5291 .5898 .0430(10)
Cl(1) .3333 .6667 .1667 .077(2)
Cl(2) .0 .0 .0 .98(2)
O(1) .4293(14) .7169(16) .1516(3) .210(7)
O(2) .924(2) .9213(18) .0174(4) .303(13)
H(12) .8255 .4215 .4907 ?
H(13) .9492 .3870 .4704 ?
H(14) .9739 .2483 .4850 ?
H(15) .8750 .1440 .5200 ?
H(16) .7513 .1785 .5403 ?
H(22) .3595 .3614 .6434 ?
H(23) .3519 .3930 .6872 ?
H(24) .5052 .4579 .7126 ?
H(25) .6662 .4911 .6941 ?
H(26) .6739 .4595 .6503 ?
H(32) .3833 .1479 .6050 ?
H(33) .2168 .0182 .5894 ?
H(34) .1061 .0693 .5687 ?
H(35) .1618 .2501 .5635 ?
H(36) .3284 .3798 .5790 ?
H(42) .6003 .5316 .5553 ?
H(43) .5934 .6777 .5385 ?
H(44) .5211 .7618 .5629 ?
H(45) .4558 .6997 .6043 ?
H(46) .4627 .5536 .6211 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au Sb(1) 2.658(2)
Sb(1) C(11) 2.110(6)
Sb(2) C(31) 2.124(4)
Au Sb(2) 2.656(2)
Sb(2) C(21) 2.105(6)
Sb(2) C(41) 2.136(6)
