#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180106 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100404.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_7100404
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            'C51 H66 Ag4 Cl O6 P6 S6'
_chemical_formula_weight         1620.15
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_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                   19.7782(16)
_cell_length_b                   19.7782(16)
_cell_length_c                   32.244(4)
_cell_measurement_temperature    293(2)
_cell_volume                     10923.2(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.478
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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               7100404
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 1.08051(4) 0.0879(5) Uani 1 3 d S . .
Ag2 Ag 0.61437(6) 0.20044(5) 1.01030(3) 0.1045(4) Uani 1 1 d . . .
Cl1 Cl 0.6667 0.3333 0.97126(14) 0.0801(11) Uani 1 3 d S . .
S1 S 0.54562(17) 0.34254(17) 1.08669(9) 0.0918(8) Uani 1 1 d . . .
S2 S 0.46973(17) 0.18507(17) 1.02309(11) 0.1052(10) Uani 1 1 d . . .
P1 P 0.46233(17) 0.23183(19) 1.07455(10) 0.0982(9) Uani 1 1 d . . .
P2 P 0.59223(15) 0.09550(13) 0.96262(7) 0.0706(7) Uani 1 1 d . . .
O1 O 0.3801(5) 0.2218(7) 1.0801(3) 0.151(4) Uani 1 1 d . . .
O2 O 0.4588(6) 0.1741(7) 1.1102(4) 0.175(5) Uani 1 1 d . . .
C1 C 0.3486(16) 0.2484(15) 1.0500(6) 0.225(12) Uani 1 1 d . . .
H1A H 0.3792 0.3049 1.0513 0.269 Uiso 1 1 calc R . .
H1B H 0.3614 0.2337 1.0237 0.269 Uiso 1 1 calc R . .
C2 C 0.2759(11) 0.232(2) 1.0464(8) 0.32(2) Uani 1 1 d . . .
H2A H 0.2711 0.2588 1.0228 0.483 Uiso 1 1 calc R . .
H2B H 0.2607 0.2485 1.0710 0.483 Uiso 1 1 calc R . .
H2C H 0.2427 0.1767 1.0428 0.483 Uiso 1 1 calc R . .
C3 C 0.4588(15) 0.1819(15) 1.1494(6) 0.225(11) Uani 1 1 d . . .
H3A H 0.4133 0.1857 1.1569 0.271 Uiso 1 1 calc R . .
H3B H 0.5046 0.2307 1.1570 0.271 Uiso 1 1 calc R . .
C4 C 0.458(2) 0.122(2) 1.1724(7) 0.37(2) Uani 1 1 d . . .
H4A H 0.4583 0.1326 1.2015 0.553 Uiso 1 1 calc R . .
H4B H 0.5036 0.1184 1.1658 0.553 Uiso 1 1 calc R . .
H4C H 0.4121 0.0733 1.1658 0.553 Uiso 1 1 calc R . .
C5 C 0.5343(6) 0.0017(5) 0.9893(3) 0.078(3) Uani 1 1 d . . .
H5A H 0.5163 -0.0405 0.9694 0.117 Uiso 1 1 calc R . .
H5B H 0.5667 -0.0051 1.0095 0.117 Uiso 1 1 calc R . .
C11 C 0.6745(6) 0.0899(6) 0.9416(3) 0.081(3) Uani 1 1 d . . .
C12 C 0.6713(8) 0.0200(8) 0.9329(4) 0.116(4) Uani 1 1 d . . .
H12A H 0.6253 -0.0271 0.9368 0.139 Uiso 1 1 calc R . .
C13 C 0.7376(10) 0.0210(10) 0.9181(5) 0.141(5) Uani 1 1 d . . .
H13A H 0.7361 -0.0257 0.9120 0.169 Uiso 1 1 calc R . .
C14 C 0.8061(9) 0.0913(13) 0.9125(5) 0.145(6) Uani 1 1 d . . .
H14A H 0.8515 0.0915 0.9045 0.174 Uiso 1 1 calc R . .
C15 C 0.8072(9) 0.1582(11) 0.9185(5) 0.139(5) Uani 1 1 d . . .
H15A H 0.8520 0.2052 0.9123 0.166 Uiso 1 1 calc R . .
C16 C 0.7423(7) 0.1586(7) 0.9338(4) 0.103(3) Uani 1 1 d . . .
H16A H 0.7444 0.2059 0.9390 0.124 Uiso 1 1 calc R . .
C21 C 0.5347(5) 0.0888(6) 0.9175(3) 0.073(2) Uani 1 1 d . . .
C22 C 0.4865(7) 0.0214(7) 0.8979(3) 0.113(4) Uani 1 1 d . . .
H22A H 0.4812 -0.0253 0.9076 0.136 Uiso 1 1 calc R . .
C23 C 0.4448(9) 0.0211(11) 0.8637(4) 0.152(6) Uani 1 1 d . . .
H23A H 0.4105 -0.0263 0.8512 0.183 Uiso 1 1 calc R . .
C24 C 0.4523(9) 0.0877(12) 0.8475(4) 0.129(5) Uani 1 1 d . . .
H24A H 0.4254 0.0865 0.8236 0.155 Uiso 1 1 calc R . .
C25 C 0.4998(9) 0.1558(10) 0.8668(4) 0.123(4) Uani 1 1 d . . .
H25A H 0.5052 0.2022 0.8566 0.147 Uiso 1 1 calc R . .
C26 C 0.5402(7) 0.1567(7) 0.9017(3) 0.096(3) Uani 1 1 d . . .
H26A H 0.5720 0.2039 0.9150 0.115 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 2.498(3) 2_655 ?
Ag1 S1 2.498(3) 3_665 ?
Ag1 S1 2.498(3) . ?
Ag1 Ag2 3.2225(13) . ?
Ag1 Ag2 3.2225(13) 2_655 ?
Ag1 Ag2 3.2225(13) 3_665 ?
Ag2 P2 2.440(3) . ?
Ag2 S1 2.598(3) 2_655 ?
Ag2 Cl1 2.616(2) . ?
Ag2 S2 2.753(3) . ?
Cl1 Ag2 2.616(2) 2_655 ?
Cl1 Ag2 2.616(2) 3_665 ?
S1 P1 2.013(4) . ?
S1 Ag2 2.598(3) 3_665 ?
S2 P1 1.941(5) . ?
P1 O1 1.547(10) . ?
P1 O2 1.597(11) . ?
P2 C21 1.810(10) . ?
P2 C11 1.817(11) . ?
P2 C5 1.836(9) . ?
O1 C1 1.389(19) . ?
O2 C3 1.27(2) . ?
C1 C2 1.31(2) . ?
C3 C4 1.40(3) . ?
C5 C5 1.493(17) 10_657 ?
C11 C16 1.371(14) . ?
C11 C12 1.382(15) . ?
C12 C13 1.386(17) . ?
C13 C14 1.38(2) . ?
C14 C15 1.33(2) . ?
C15 C16 1.380(18) . ?
C21 C22 1.348(14) . ?
C21 C26 1.389(14) . ?
C22 C23 1.376(18) . ?
C23 C24 1.35(2) . ?
C24 C25 1.350(19) . ?
C25 C26 1.373(16) . ?
