#------------------------------------------------------------------------------
#$Date: 2021-05-03 12:48:21 +0300 (Mon, 03 May 2021) $
#$Revision: 264766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/05/4100532.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_4100532
loop_
_publ_author_name
'Gussenhoven, Emily M.'
'Fettinger, James C.'
'Pham, David M.'
'Malwitz, Mark A.'
'Balch, Alan L.'
_publ_section_title
;
 A Reversible Polymorphic Phase Change Which Affects the Luminescence and
 Aurophilic Interactions in the Gold(I) Cluster Complex,
 [μ₃-S(AuCNC₇H₁₃)₃](SbF₆)
;
_journal_coden_ASTM              JACSAT
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10838
_journal_page_last               10839
_journal_paper_doi               10.1021/ja052799q
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C24 H39 Au3 N3 S, F6 Sb'
_chemical_formula_sum            'C24 H39 Au3 F6 N3 S Sb'
_chemical_formula_weight         1228.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1136(8)
_cell_length_b                   26.6130(14)
_cell_length_c                   15.9880(9)
_cell_measurement_temperature    190(2)
_cell_volume                     6430.7(6)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    2.537
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-16

 Adding full bibliography. The middle initial for Mark A. Malwitz was
 changed from 'M.' to 'A.' as stated in the corrections (doi:
 10.1021/ja056393p).

 Antanas Vaitkus,
 2018-07-16

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Corrected the order of data items in the the CITATION_AUTHOR loop
 and uniquified the _citation_author_ordinal data item values.
 
 Antanas Vaitkus,
 2021-05-03
;
_cod_database_code               4100532
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x, -y, z+1/2'
4 '-x, y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z+1/2'
7 'x+1/2, -y+1/2, z+1/2'
8 '-x+1/2, y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.11099(3) 0.560876(18) 0.55377(3) 0.06290(14) Uani 1 1 d . . .
Au2 Au 0.0000 0.65475(3) 0.48250(4) 0.06350(19) Uani 1 2 d S . .
S1 S 0.0000 0.5694(2) 0.4576(3) 0.0703(12) Uani 1 2 d S . .
C1 C 0.2090(11) 0.5512(8) 0.6297(10) 0.096(5) Uani 1 1 d . . .
N1 N 0.2656(12) 0.5399(6) 0.6720(11) 0.104(4) Uiso 1 1 d . . .
C2 C 0.3379(14) 0.5242(6) 0.7375(12) 0.120(6) Uiso 1 1 d D . .
H2 H 0.3892 0.5098 0.7061 0.144 Uiso 1 1 calc R . .
C3 C 0.3630(14) 0.5744(6) 0.7661(14) 0.121(7) Uiso 1 1 d D . .
H3A H 0.3769 0.5944 0.7155 0.146 Uiso 1 1 calc R . .
H3B H 0.4191 0.5707 0.7975 0.146 Uiso 1 1 calc R . .
C4 C 0.3042(13) 0.6053(7) 0.8178(11) 0.106(5) Uiso 1 1 d D . .
H4A H 0.2542 0.6164 0.7824 0.127 Uiso 1 1 calc R . .
H4B H 0.3372 0.6358 0.8348 0.127 Uiso 1 1 calc R . .
C5 C 0.2674(18) 0.5822(8) 0.8937(13) 0.146(9) Uiso 1 1 d D . .
H5A H 0.3185 0.5778 0.9317 0.175 Uiso 1 1 calc R . .
H5B H 0.2301 0.6086 0.9193 0.175 Uiso 1 1 calc R . .
C6 C 0.2161(15) 0.5359(6) 0.9020(12) 0.124(7) Uiso 1 1 d D . .
H6A H 0.1531 0.5459 0.9049 0.149 Uiso 1 1 calc R . .
H6B H 0.2313 0.5213 0.9571 0.149 Uiso 1 1 calc R . .
C7 C 0.2220(9) 0.4950(6) 0.8408(9) 0.086(4) Uiso 1 1 d D . .
H7A H 0.1739 0.5006 0.7998 0.103 Uiso 1 1 calc R . .
H7B H 0.2071 0.4636 0.8711 0.103 Uiso 1 1 calc R . .
C8 C 0.3024(10) 0.4844(6) 0.7922(10) 0.090(4) Uiso 1 1 d D . .
H8A H 0.2905 0.4546 0.7570 0.108 Uiso 1 1 calc R . .
H8B H 0.3496 0.4749 0.8322 0.108 Uiso 1 1 calc R . .
C9 C 0.0000 0.7276(8) 0.4946(14) 0.079(5) Uiso 1 2 d S . .
N9 N 0.0000 0.7701(10) 0.4957(16) 0.116(7) Uiso 1 2 d S . .
C10 C 0.0000 0.8280(13) 0.499(3) 0.135(11) Uiso 1 2 d SD . .
H10 H 0.0000 0.8395 0.4392 0.162 Uiso 1 2 calc SR . .
C11 C 0.0841(18) 0.8447(14) 0.534(2) 0.190(14) Uiso 1 1 d D . .
H11A H 0.1327 0.8289 0.5022 0.228 Uiso 1 1 calc R . .
H11B H 0.0889 0.8815 0.5263 0.228 Uiso 1 1 calc R . .
C12 C 0.097(3) 0.8336(13) 0.623(2) 0.205(15) Uiso 1 1 d D . .
H12A H 0.1611 0.8350 0.6367 0.246 Uiso 1 1 calc R . .
H12B H 0.0753 0.7994 0.6357 0.246 Uiso 1 1 calc R . .
C13 C 0.0486(3) 0.8709(13) 0.672(2) 0.209(15) Uiso 1 1 d D . .
H13A H 0.0681 0.9045 0.6532 0.250 Uiso 1 1 calc R . .
H13B H 0.0681 0.8673 0.7311 0.250 Uiso 1 1 calc R . .
Au3 Au 0.11083(4) 0.67379(2) 0.67578(4) 0.08114(19) Uani 1 1 d . . .
Au4 Au 0.0000 0.57834(3) 0.74672(5) 0.0680(2) Uani 1 2 d S . .
S2 S 0.0000 0.6627(2) 0.7719(5) 0.0947(18) Uani 1 2 d S . .
C21 C 0.2088(11) 0.6839(6) 0.5986(11) 0.083(4) Uiso 1 1 d . . .
N21 N 0.2702(11) 0.6845(6) 0.5582(11) 0.102(4) Uiso 1 1 d . . .
C22 C 0.3502(15) 0.6822(6) 0.4901(13) 0.122(6) Uiso 1 1 d D . .
H22 H 0.4051 0.6697 0.5180 0.146 Uiso 1 1 calc R . .
C23 C 0.3215(12) 0.6455(7) 0.4264(12) 0.113(6) Uiso 1 1 d D . .
H23A H 0.3725 0.6388 0.3891 0.136 Uiso 1 1 calc R . .
H23B H 0.3073 0.6137 0.4554 0.136 Uiso 1 1 calc R . .
C24 C 0.2453(12) 0.6589(8) 0.3734(13) 0.112(6) Uiso 1 1 d D . .
H24A H 0.2224 0.6280 0.3467 0.134 Uiso 1 1 calc R . .
H24B H 0.1978 0.6726 0.4095 0.134 Uiso 1 1 calc R . .
C25 C 0.265(3) 0.6959(11) 0.308(2) 0.25(2) Uiso 1 1 d D . .
H25A H 0.3186 0.6852 0.2765 0.297 Uiso 1 1 calc R . .
H25B H 0.2152 0.6975 0.2677 0.297 Uiso 1 1 calc R . .
C26 C 0.280(3) 0.7458(14) 0.3439(18) 0.216(16) Uiso 1 1 d D . .
H26A H 0.2309 0.7662 0.3212 0.260 Uiso 1 1 calc R . .
H26B H 0.3338 0.7579 0.3147 0.260 Uiso 1 1 calc R . .
C27 C 0.2909(17) 0.7647(10) 0.4294(16) 0.157(10) Uiso 1 1 d D . .
H27A H 0.3082 0.8005 0.4271 0.189 Uiso 1 1 calc R . .
H27B H 0.2333 0.7626 0.4588 0.189 Uiso 1 1 calc R . .
C28 C 0.3573(16) 0.7369(7) 0.4776(17) 0.137(7) Uiso 1 1 d D . .
H28A H 0.3598 0.7525 0.5338 0.164 Uiso 1 1 calc R . .
H28B H 0.4153 0.7433 0.4508 0.164 Uiso 1 1 calc R . .
C29 C 0.0000 0.5058(9) 0.7321(14) 0.072(5) Uani 1 2 d S . .
N29 N 0.0000 0.4610(6) 0.7292(9) 0.073(4) Uani 1 2 d S . .
C30 C 0.0000 0.4064(7) 0.7162(10) 0.077(6) Uani 1 2 d SD . .
H30 H 0.0000 0.3912 0.7734 0.092 Uiso 1 2 calc SR . .
C31 C -0.0847(8) 0.3908(6) 0.6776(9) 0.090(4) Uiso 1 1 d D . .
H31A H -0.0870 0.3536 0.6769 0.109 Uiso 1 1 calc R . .
H31B H -0.1337 0.4027 0.7137 0.109 Uiso 1 1 calc R . .
C32 C -0.1005(12) 0.4091(7) 0.5923(9) 0.099(5) Uiso 1 1 d D . .
H32A H -0.0882 0.4456 0.5911 0.119 Uiso 1 1 calc R . .
H32B H -0.1640 0.4046 0.5793 0.119 Uiso 1 1 calc R . .
C33 C -0.0484(3) 0.3851(10) 0.5252(14) 0.165(11) Uiso 1 1 d D . .
H33A H -0.0673 0.3495 0.5228 0.198 Uiso 1 1 calc R . .
H33B H -0.0673 0.4008 0.4720 0.198 Uiso 1 1 calc R . .
Sb1 Sb 0.0000 0.23020(5) 0.73564(10) 0.0825(4) Uani 1 2 d SD . .
F1 F 0.0000 0.1707(6) 0.6787(11) 0.178(9) Uiso 1 2 d SD A .
F3 F 0.0000 0.2901(5) 0.7926(10) 0.138(6) Uiso 1 2 d SD A .
F2 F 0.0000 0.1952(7) 0.8342(11) 0.15(2) Uiso 0.34 2 d SPD A 1
F4 F 0.0000 0.2644(7) 0.6349(12) 0.091(10) Uiso 0.34 2 d SPD A 1
F5 F 0.1212(9) 0.2300(6) 0.7346(11) 0.19(2) Uiso 0.34 1 d PD A 1
F2A F 0.0822(15) 0.2059(7) 0.8112(13) 0.165(8) Uiso 0.66 1 d PD A 2
F4A F 0.0834(16) 0.2562(8) 0.6638(16) 0.208(11) Uiso 0.66 1 d PD A 2
Sb2 Sb 0.5000 0.47303(5) 0.00773(7) 0.0635(3) Uani 1 2 d S . .
F7 F 0.5000 0.5322(5) -0.0522(9) 0.097(4) Uani 1 2 d S . .
F8 F 0.5000 0.4384(5) -0.0912(7) 0.089(4) Uani 1 2 d S . .
F9 F 0.5000 0.4140(8) 0.0675(11) 0.136(6) Uani 1 2 d S . .
F10 F 0.5000 0.5119(9) 0.1080(10) 0.145(7) Uani 1 2 d S . .
F11 F 0.3794(5) 0.4713(5) 0.0084(8) 0.109(3) Uani 1 1 d . . .
loop_
_citation_author_citation_id
_citation_author_ordinal
_citation_author_name
1 1 'Gussenhoven, Emily M.'
1 2 'Fettinger, James C.'
1 3 'Pham, David M.'
1 4 'Malwitz, Mark A.'
1 5 'Balch, Alan L.'
loop_
_citation_id
_citation_journal_full
_citation_journal_id_ASTM
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_title
_citation_doi
_citation_special_details
1 'Journal of the American Chemical Society' JACSAT 2005 127 46 16338 16338
;
 A Reversible Polymorphic Phase Change Which Affects the Luminescence and
 Aurophilic Interactions in the Gold(I) Cluster Complex,
 [μ3-S(AuCNC7H13)3](SbF6) [J. Am. Chem. Soc.2005,127, 10838--10839]
;
10.1021/ja056393p
;
 Article contains corrections for the original publication. It only deals
 with the incorrectly printed initials of one of the authors
 (Mark A. Malwitz was incorrectly printed as Mark M. Malwitz).
;
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 C1 1.933(18) . ?
Au1 S1 2.287(3) . ?
Au1 Au2 3.2178(8) . ?
Au1 Au1 3.3548(10) 4 ?
Au2 C9 1.95(2) . ?
Au2 S1 2.305(6) . ?
Au2 Au1 3.2177(8) 4 ?
S1 Au1 2.287(3) 4 ?
C1 N1 1.13(2) . ?
N1 C2 1.57(3) . ?
C2 C3 1.464(8) . ?
C2 C8 1.473(8) . ?
C2 H2 1.0000 . ?
C3 C4 1.465(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.470(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.460(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.467(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.470(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N9 1.13(3) . ?
N9 C10 1.54(4) . ?
C10 C11 1.461(9) . ?
C10 C11 1.461(8) 4 ?
C10 H10 1.0000 . ?
C11 C12 1.461(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.467(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C13 1.469(9) 4 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
Au3 C21 1.947(18) . ?
Au3 S2 2.292(5) . ?
Au3 Au4 3.2472(9) . ?
Au3 Au3 3.3502(13) 4 ?
Au4 C29 1.94(2) . ?
Au4 S2 2.281(6) . ?
Au4 Au3 3.2473(9) 4 ?
S2 Au3 2.292(5) 4 ?
C21 N21 1.13(2) . ?
N21 C22 1.63(3) . ?
C22 C28 1.473(8) . ?
C22 C23 1.477(8) . ?
C22 H22 1.0000 . ?
C23 C24 1.474(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.470(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.466(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.467(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.466(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N29 1.19(3) . ?
N29 C30 1.47(2) . ?
C30 C31 1.480(8) . ?
C30 C31 1.480(8) 4 ?
C30 H30 1.0000 . ?
C31 C32 1.469(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.475(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C33 1.464(8) 4 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Sb1 F1 1.828(15) . ?
Sb1 F5 1.831(14) . ?
Sb1 F2 1.830(16) . ?
Sb1 F4A 1.841(15) . ?
Sb1 F3 1.837(14) . ?
Sb1 F4 1.850(19) . ?
Sb1 F2A 1.850(14) . ?
Sb2 F11 1.823(8) . ?
Sb2 F9 1.838(15) . ?
Sb2 F8 1.830(10) . ?
Sb2 F7 1.844(13) . ?
Sb2 F10 1.907(16) . ?
