#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178757 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101188.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_4101188
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058777l
_journal_year                    2006
_chemical_formula_moiety         'Cu3 (C24 H12 N3 O6)2 (H2 O)3'
_chemical_formula_sum            'C48 H30 Cu3 N6 O15'
_chemical_formula_weight         1121.40
_chemical_name_common            PCN-6
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   32.9680(13)
_cell_length_b                   32.9680(13)
_cell_length_c                   80.783(5)
_cell_measurement_temperature    293(2)
_cell_volume                     76039(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    0.588
_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 -3m'
_cod_database_code               4101188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, 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'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+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'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+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
Cu1 Cu 0.820184(17) 0.179816(17) 0.083430(11) 0.0748(4) Uani 1 2 d S . .
Cu2 Cu 0.846751(16) 0.153249(16) 0.056517(11) 0.0725(4) Uani 1 2 d S . .
Cu3 Cu 0.66615(2) -0.12677(2) 0.236625(8) 0.0681(3) Uani 1 1 d . . .
O1 O 0.82250(15) 0.09322(14) 0.06850(6) 0.0951(14) Uani 1 1 d . . .
O2 O 0.80075(15) 0.11629(15) 0.09114(5) 0.0925(14) Uani 1 1 d . . .
O8 O 0.67672(13) -0.12791(13) 0.21252(5) 0.0852(13) Uani 1 1 d . . .
N1 N 0.7610(2) -0.11951(12) 0.10650(8) 0.097(2) Uani 1 2 d S . .
N2 N 0.7388(2) -0.09480(18) 0.12929(7) 0.0994(19) Uani 1 1 d . . .
C1 C 0.8057(2) 0.0874(3) 0.08267(10) 0.092(2) Uani 1 1 d . . .
C2 C 0.7899(2) 0.0412(3) 0.09063(10) 0.0779(19) Uani 1 1 d . . .
C3 C 0.7922(2) 0.0066(3) 0.08255(8) 0.113(2) Uani 1 1 d . . .
H3A H 0.8022 0.0117 0.0716 0.135 Uiso 1 1 calc R . .
C4 C 0.7803(3) -0.0367(3) 0.08977(10) 0.129(3) Uani 1 1 d . . .
H4A H 0.7829 -0.0593 0.0837 0.155 Uiso 1 1 calc R . .
C5 C 0.7649(2) -0.0450(3) 0.10559(10) 0.092(2) Uani 1 1 d . . .
C6 C 0.7610(2) -0.0119(3) 0.11399(8) 0.103(2) Uani 1 1 d . . .
H6A H 0.7501 -0.0178 0.1248 0.124 Uiso 1 1 calc R . .
C7 C 0.7728(2) 0.0306(3) 0.10687(10) 0.102(2) Uani 1 1 d . . .
H7A H 0.7694 0.0527 0.1129 0.122 Uiso 1 1 calc R . .
C8 C 0.7543(2) -0.0881(2) 0.11441(9) 0.095(2) Uani 1 1 d . . .
C9 C 0.7309(4) -0.13456(18) 0.13580(11) 0.103(3) Uani 1 2 d S . .
C10 C 0.7123(3) -0.14385(17) 0.15439(12) 0.116(3) Uani 1 2 d S . .
C11 C 0.7073(3) -0.1849(2) 0.16294(10) 0.128(3) Uani 1 1 d . . .
H11A H 0.7102 -0.2082 0.1575 0.154 Uiso 1 1 calc R . .
C12 C 0.6981(3) -0.1872(2) 0.17945(10) 0.122(3) Uani 1 1 d . . .
H12A H 0.6944 -0.2129 0.1855 0.146 Uiso 1 1 calc R . .
C13 C 0.6943(3) -0.15286(17) 0.18731(12) 0.104(3) Uani 1 2 d S . .
C14 C 0.6817(3) -0.15916(15) 0.20570(14) 0.088(3) Uani 1 2 d S . .
O7 O 0.73376(14) -0.09907(12) 0.23984(5) 0.0857(13) Uani 1 1 d . . .
N6 N 0.97654(12) 0.02346(12) 0.24502(9) 0.094(3) Uani 1 2 d S . .
C35 C 0.7540(4) -0.12301(19) 0.24042(9) 0.074(3) Uani 1 2 d S . .
C36 C 0.8063(3) -0.09684(16) 0.24203(9) 0.068(2) Uani 1 2 d S . .
C37 C 0.8300(3) -0.0488(2) 0.24265(8) 0.098(2) Uani 1 1 d . . .
H37A H 0.8138 -0.0325 0.2425 0.117 Uiso 1 1 calc R . .
C38 C 0.8778(3) -0.0253(2) 0.24344(8) 0.104(2) Uani 1 1 d . . .
H38A H 0.8939 0.0072 0.2434 0.124 Uiso 1 1 calc R . .
C39 C 0.9027(4) -0.04863(19) 0.24425(10) 0.082(3) Uani 1 2 d S . .
C40 C 0.9550(3) -0.02250(17) 0.24492(11) 0.090(3) Uani 1 2 d S . .
O3 O 0.53337(15) -0.01664(15) 0.38212(5) 0.0924(14) Uani 1 1 d . . .
O4 O 0.51035(14) -0.06192(13) 0.40479(5) 0.0906(13) Uani 1 1 d . . .
O5 O 0.65642(13) -0.13766(13) 0.26053(5) 0.0810(13) Uani 1 1 d . . .
N3 N 0.5694(3) -0.21528(13) 0.36808(9) 0.090(2) Uani 1 2 d S . .
N4 N 0.59194(18) -0.16826(17) 0.34345(8) 0.0911(16) Uani 1 1 d . . .
C15 C 0.5274(2) -0.0507(3) 0.39017(9) 0.081(2) Uani 1 1 d . . .
C16 C 0.5425(2) -0.0825(2) 0.38257(10) 0.086(2) Uani 1 1 d . . .
C17 C 0.5577(3) -0.0758(2) 0.36707(11) 0.124(3) Uani 1 1 d . . .
H17A H 0.5595 -0.0507 0.3612 0.149 Uiso 1 1 calc R . .
C18 C 0.5706(3) -0.1041(3) 0.35949(8) 0.120(3) Uani 1 1 d . . .
H18A H 0.5812 -0.0979 0.3486 0.144 Uiso 1 1 calc R . .
C19 C 0.5686(2) -0.1414(3) 0.36740(9) 0.088(2) Uani 1 1 d . . .
C20 C 0.5524(3) -0.1495(3) 0.38351(10) 0.139(3) Uani 1 1 d . . .
H20A H 0.5505 -0.1746 0.3894 0.166 Uiso 1 1 calc R . .
C21 C 0.5393(3) -0.1210(3) 0.39080(9) 0.157(4) Uani 1 1 d . . .
H21A H 0.5279 -0.1273 0.4016 0.188 Uiso 1 1 calc R . .
C22 C 0.5779(2) -0.1781(2) 0.35957(8) 0.087(2) Uani 1 1 d . . .
C23 C 0.5983(3) -0.20087(15) 0.33631(12) 0.085(3) Uani 1 2 d S . .
C24 C 0.6155(3) -0.19223(15) 0.31882(13) 0.075(3) Uani 1 2 d S . .
C25 C 0.6221(2) -0.2222(2) 0.31074(9) 0.099(2) Uani 1 1 d . . .
H25A H 0.6173 -0.2489 0.3163 0.119 Uiso 1 1 calc R . .
C26 C 0.6360(2) -0.2174(2) 0.29397(9) 0.096(2) Uani 1 1 d . . .
H26A H 0.6407 -0.2399 0.2888 0.116 Uiso 1 1 calc R . .
C27 C 0.6423(3) -0.17883(13) 0.28562(12) 0.076(3) Uani 1 2 d S . .
C28 C 0.6521(3) -0.17394(14) 0.26699(11) 0.070(3) Uani 1 2 d S . .
O9 O 0.86702(12) 0.13298(12) 0.03468(9) 0.165(3) Uani 1 2 d S . .
O11 O 0.66327(16) -0.06336(15) 0.23722(7) 0.158(2) Uani 1 1 d . . .
O6 O 0.59920(14) -0.16646(13) 0.23309(5) 0.0850(13) Uani 1 1 d . . .
N5 N 0.35677(12) -0.35677(12) 0.22417(12) 0.131(3) Uani 1 2 d S . .
C29 C 0.5813(3) -0.20935(17) 0.23214(10) 0.079(3) Uani 1 2 d S . .
C30 C 0.5272(4) -0.23641(19) 0.22881(12) 0.099(3) Uani 1 2 d S . .
C31 C 0.5011(3) -0.2137(2) 0.22791(9) 0.116(2) Uani 1 1 d . . .
H31A H 0.5169 -0.1811 0.2281 0.139 Uiso 1 1 calc R . .
C32 C 0.4552(2) -0.2363(2) 0.22679(10) 0.131(3) Uani 1 1 d . . .
H32A H 0.4389 -0.2200 0.2270 0.157 Uiso 1 1 calc R . .
C33 C 0.4314(4) -0.28430(18) 0.22532(14) 0.118(4) Uani 1 2 d S . .
C34 C 0.3777(4) -0.31114(18) 0.22391(16) 0.140(5) Uani 1 2 d S . .
O10 O 0.79865(13) 0.20135(13) 0.10600(8) 0.164(3) Uani 1 2 d S . .
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
Cu1 O4 1.955(4) 15_654 ?
Cu1 O4 1.955(4) 36_544 ?
Cu1 O2 1.960(4) . ?
Cu1 O2 1.960(4) 22_665 ?
Cu1 O10 2.199(7) . ?
Cu1 Cu2 2.6511(12) . ?
Cu2 O3 1.954(4) 15_654 ?
Cu2 O3 1.954(4) 36_544 ?
Cu2 O1 1.977(4) 22_665 ?
Cu2 O1 1.977(4) . ?
Cu2 O9 2.110(7) . ?
Cu3 O6 1.944(4) . ?
Cu3 O7 1.958(4) . ?
Cu3 O5 1.961(4) . ?
Cu3 O8 1.982(4) . ?
Cu3 O11 2.140(5) . ?
Cu3 Cu3 2.6476(12) 24_545 ?
O1 C1 1.245(7) . ?
O2 C1 1.248(7) . ?
O8 C14 1.249(5) . ?
N1 C8 1.324(6) . ?
N1 C8 1.324(6) 24_545 ?
N2 C8 1.282(7) . ?
N2 C9 1.312(5) . ?
C1 C2 1.486(8) . ?
C2 C3 1.349(8) . ?
C2 C7 1.401(8) . ?
C3 C4 1.404(8) . ?
C4 C5 1.351(8) . ?
C5 C6 1.347(7) . ?
C5 C8 1.466(8) . ?
C6 C7 1.380(8) . ?
C9 N2 1.312(5) 24_545 ?
C9 C10 1.593(12) . ?
C10 C11 1.454(7) . ?
C10 C11 1.454(7) 24_545 ?
C11 C12 1.361(9) . ?
C12 C13 1.359(7) . ?
C13 C12 1.359(7) 24_545 ?
C13 C14 1.528(12) . ?
C14 O8 1.249(5) 24_545 ?
O7 C35 1.263(5) . ?
N6 C40 1.313(5) 3_765 ?
N6 C40 1.313(5) . ?
C35 O7 1.263(5) 24_545 ?
C35 C36 1.501(11) . ?
C36 C37 1.372(6) . ?
C36 C37 1.372(6) 24_545 ?
C37 C38 1.365(8) . ?
C38 C39 1.379(7) . ?
C39 C38 1.379(7) 24_545 ?
C39 C40 1.493(12) . ?
C40 N6 1.313(5) 2_645 ?
O3 C15 1.226(7) . ?
O3 Cu2 1.955(4) 8_545 ?
O4 C15 1.281(7) . ?
O4 Cu1 1.956(4) 8_545 ?
O5 C28 1.246(4) . ?
N3 C22 1.308(7) 24_545 ?
N3 C22 1.308(7) . ?
N4 C23 1.325(5) . ?
N4 C22 1.366(7) . ?
C15 C16 1.498(8) . ?
C16 C17 1.326(8) . ?
C16 C21 1.389(8) . ?
C17 C18 1.350(8) . ?
C18 C19 1.358(8) . ?
C19 C20 1.381(8) . ?
C19 C22 1.525(8) . ?
C20 C21 1.348(8) . ?
C23 N4 1.325(5) 24_545 ?
C23 C24 1.497(12) . ?
C24 C25 1.289(7) . ?
C24 C25 1.289(7) 24_545 ?
C25 C26 1.414(8) . ?
C26 C27 1.359(7) . ?
C27 C26 1.359(7) 24_545 ?
C27 C28 1.531(11) . ?
C28 O5 1.246(4) 24_545 ?
O6 C29 1.232(5) . ?
N5 C34 1.304(5) . ?
N5 C34 1.304(5) 3_655 ?
C29 O6 1.232(5) 24_545 ?
C29 C30 1.569(12) . ?
C30 C31 1.397(7) 24_545 ?
C30 C31 1.397(7) . ?
C31 C32 1.314(8) . ?
C32 C33 1.376(7) . ?
C33 C32 1.376(7) 24_545 ?
C33 C34 1.537(13) . ?
C34 N5 1.305(5) 2_545 ?
