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#$Date: 2016-03-26 01:32:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180106 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100405.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_7100405
loop_
_publ_author_name
'Chen-Wei Liu'
'Ben-Jie Liaw'
'Lin-Shou Liou'
'Ju-Chun Wang'
_publ_section_title
;
A 2D honeycomb-shaped network based on a starburst
cluster:[Ag4(Cl)(PPh2(CH2)2PPh2)1.5{S2P(OR)2}3](R = Et, iPr)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b419474h
_journal_year                    2005
_chemical_formula_sum            'C57 H78 Ag4 Cl O6 P6 S6'
_chemical_formula_weight         1704.30
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.8652(17)
_cell_length_b                   19.8652(17)
_cell_length_c                   33.169(4)
_cell_measurement_temperature    298(2)
_cell_volume                     11336(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.498
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7100405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ag1 Ag 0.6667 0.3333 0.07352(5) 0.0784(5) Uani 1 3 d S . .
Ag2 Ag 0.58470(6) 0.19979(5) 0.00718(3) 0.0880(3) Uani 1 1 d . . .
S1 S 0.79544(16) 0.33830(17) 0.08054(8) 0.0744(8) Uani 1 1 d . . .
S2 S 0.70984(17) 0.18283(18) 0.01806(9) 0.0797(8) Uani 1 1 d . . .
Cl1 Cl 0.6667 0.3333 -0.03063(15) 0.0799(14) Uani 1 3 d S . .
P1 P 0.76071(17) 0.22533(17) 0.06992(8) 0.0699(8) Uani 1 1 d . . .
P2 P 0.50240(16) 0.09378(15) -0.03765(7) 0.0604(7) Uani 1 1 d . . .
O1 O 0.7056(5) 0.1733(5) 0.1048(2) 0.091(2) Uani 1 1 d . A .
O2 O 0.8338(4) 0.2141(4) 0.0759(2) 0.082(2) Uani 1 1 d . . .
C1 C 0.7239(8) 0.1869(8) 0.1465(4) 0.136(6) Uani 1 1 d D . .
C2 C 0.730(2) 0.1162(14) 0.1606(10) 0.134(12) Uiso 0.50 1 d PD A 1
C2' C 0.6432(10) 0.153(2) 0.1662(9) 0.130(10) Uiso 0.50 1 d PD A 1
C3 C 0.6781(17) 0.2186(18) 0.1693(8) 0.117(9) Uiso 0.50 1 d PD A 2
C3' C 0.794(2) 0.226(4) 0.1751(16) 0.14(2) Uiso 0.25 1 d PD A 2
C3" C 0.681(4) 0.1020(14) 0.1614(19) 0.13(2) Uiso 0.25 1 d PD A 2
C4 C 0.8938(7) 0.2378(8) 0.0449(3) 0.085(3) Uani 1 1 d . . .
H4A H 0.8820 0.2631 0.0228 0.102 Uiso 1 1 calc R . .
C5 C 0.8926(9) 0.1680(10) 0.0294(5) 0.145(6) Uani 1 1 d . . .
H5A H 0.8425 0.1334 0.0181 0.217 Uiso 1 1 calc R . .
H5B H 0.9030 0.1423 0.0510 0.217 Uiso 1 1 calc R . .
H5C H 0.9317 0.1826 0.0089 0.217 Uiso 1 1 calc R . .
C6 C 0.9691(8) 0.2941(9) 0.0629(4) 0.136(6) Uani 1 1 d . . .
H6A H 0.9666 0.3384 0.0725 0.204 Uiso 1 1 calc R . .
H6B H 1.0092 0.3105 0.0429 0.204 Uiso 1 1 calc R . .
H6C H 0.9805 0.2701 0.0849 0.204 Uiso 1 1 calc R . .
C11 C 0.5516(6) 0.0866(7) -0.0830(3) 0.067(3) Uani 1 1 d . . .
C12 C 0.5244(9) 0.0202(8) -0.1051(3) 0.113(5) Uani 1 1 d . . .
H12A H 0.4800 -0.0250 -0.0970 0.136 Uiso 1 1 calc R . .
C13 C 0.5629(12) 0.0204(11) -0.1396(4) 0.133(6) Uani 1 1 d . . .
H13A H 0.5445 -0.0253 -0.1544 0.159 Uiso 1 1 calc R . .
C14 C 0.6253(11) 0.0835(14) -0.1520(4) 0.129(7) Uani 1 1 d . . .
H14A H 0.6502 0.0818 -0.1754 0.154 Uiso 1 1 calc R . .
C15 C 0.6538(8) 0.1512(11) -0.1314(4) 0.118(5) Uani 1 1 d . . .
H15A H 0.6972 0.1962 -0.1405 0.142 Uiso 1 1 calc R . .
C16 C 0.6163(7) 0.1515(8) -0.0960(3) 0.097(4) Uani 1 1 d . . .
H16A H 0.6359 0.1970 -0.0810 0.117 Uiso 1 1 calc R . .
C21 C 0.4147(6) 0.0884(6) -0.0578(3) 0.066(3) Uani 1 1 d . . .
C22 C 0.4154(8) 0.1555(7) -0.0666(3) 0.085(3) Uani 1 1 d . . .
H22A H 0.4604 0.2028 -0.0619 0.102 Uiso 1 1 calc R . .
C23 C 0.3509(10) 0.1556(10) -0.0822(4) 0.105(4) Uani 1 1 d . . .
H23A H 0.3528 0.2022 -0.0884 0.126 Uiso 1 1 calc R . .
C24 C 0.2854(9) 0.0874(12) -0.0882(4) 0.116(5) Uani 1 1 d . . .
H24A H 0.2416 0.0872 -0.0983 0.139 Uiso 1 1 calc R . .
C25 C 0.2819(9) 0.0193(10) -0.0799(4) 0.127(6) Uani 1 1 d . . .
H25A H 0.2362 -0.0275 -0.0843 0.152 Uiso 1 1 calc R . .
C26 C 0.3469(8) 0.0199(8) -0.0649(4) 0.101(4) Uani 1 1 d . . .
H26A H 0.3448 -0.0270 -0.0594 0.121 Uiso 1 1 calc R . .
C31 C 0.4676(6) 0.0014(6) -0.0110(3) 0.069(3) Uani 1 1 d . . .
H31A H 0.4277 -0.0054 0.0082 0.083 Uiso 1 1 calc R . .
H31B H 0.4443 -0.0410 -0.0302 0.083 Uiso 1 1 calc R . .
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
Ag1 S1 2.521(3) . ?
Ag1 S1 2.521(3) 3_665 ?
Ag1 S1 2.521(3) 2_655 ?
Ag1 Ag2 3.1955(14) . ?
Ag1 Ag2 3.1955(14) 2_655 ?
Ag1 Ag2 3.1955(14) 3_665 ?
Ag2 P2 2.424(3) . ?
Ag2 S1 2.588(3) 3_665 ?
Ag2 Cl1 2.635(3) . ?
Ag2 S2 2.695(3) . ?
S1 P1 2.022(4) . ?
S1 Ag2 2.588(3) 2_655 ?
S2 P1 1.959(4) . ?
Cl1 Ag2 2.635(3) 2_655 ?
Cl1 Ag2 2.635(3) 3_665 ?
P1 O1 1.572(7) . ?
P1 O2 1.589(7) . ?
P2 C21 1.818(11) . ?
P2 C31 1.832(10) . ?
P2 C11 1.837(10) . ?
O1 C1 1.423(14) . ?
O2 C4 1.462(12) . ?
C1 C3 1.5398(10) . ?
C1 C3' 1.5399(11) . ?
C1 C2' 1.5400(10) . ?
C1 C3" 1.5401(10) . ?
C1 C2 1.5401(10) . ?
C4 C5 1.469(17) . ?
C4 C6 1.472(16) . ?
C11 C16 1.357(14) . ?
C11 C12 1.363(15) . ?
C12 C13 1.374(18) . ?
C13 C14 1.31(2) . ?
C14 C15 1.36(2) . ?
C15 C16 1.390(17) . ?
C21 C22 1.360(14) . ?
C21 C26 1.373(15) . ?
C22 C23 1.383(16) . ?
C23 C24 1.343(18) . ?
C24 C25 1.348(19) . ?
C25 C26 1.379(17) . ?
C31 C31 1.506(18) 10_655 ?
