#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100358.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_7100358
loop_
_publ_author_name
'V. Pedireddi'
'Sunil Varughese'
_publ_section_title
;
Hydrogen Bond Mediated Open-frame Networks in
Coordination Polymers: Supramolecular Assemblies of Pr(III) and
3,5-Dinitro-4-methylbenzoic Acid with Aza-donor Compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417754a
_journal_year                    2005
_chemical_formula_moiety         '[Pr(C8H5N2O6)3(H2O)2].3(H2O)'
_chemical_formula_sum            'C24 H25 N6 O23 Pr'
_chemical_formula_weight         906.41
_chemical_name_common
;
Pentaacqua-tris-(3,5-dinitro-4-
methylbenzoato)praseodymium(iii) complex
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.89(9)
_cell_angle_beta                 78.10(9)
_cell_angle_gamma                81.33(9)
_cell_formula_units_Z            2
_cell_length_a                   9.483(3)
_cell_length_b                   12.593(3)
_cell_length_c                   15.517(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1755.4(12)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.715
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7100358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Pr1 Pr 0.27660(4) 0.53032(3) 0.50730(3) 0.0170(2) Uani 1 1 d . . .
C11 C 0.4478(9) 0.3736(7) 0.7836(6) 0.0220(19) Uani 1 1 d . . .
C12 C 0.5692(10) 0.3119(7) 0.8135(6) 0.025(2) Uani 1 1 d . . .
H12A H 0.6588 0.3131 0.7754 0.030 Uiso 1 1 calc R . .
C13 C 0.5573(11) 0.2494(8) 0.8986(7) 0.029(2) Uani 1 1 d . . .
C14 C 0.4294(11) 0.2438(8) 0.9613(6) 0.031(2) Uani 1 1 d . . .
C15 C 0.3113(11) 0.3104(9) 0.9291(7) 0.035(2) Uani 1 1 d . . .
C16 C 0.3170(11) 0.3714(8) 0.8426(7) 0.031(2) Uani 1 1 d . . .
H16A H 0.2334 0.4107 0.8243 0.037 Uiso 1 1 calc R . .
C17 C 0.4599(9) 0.4364(7) 0.6879(6) 0.0217(19) Uani 1 1 d . . .
C18 C 0.4174(14) 0.1679(10) 1.0531(8) 0.050(3) Uani 1 1 d . . .
H18A H 0.5113 0.1307 1.0612 0.075 Uiso 1 1 calc R . .
H18B H 0.3521 0.1150 1.0571 0.075 Uiso 1 1 calc R . .
H18C H 0.3813 0.2101 1.0989 0.075 Uiso 1 1 calc R . .
O23A O 0.9233(7) 0.8251(5) 0.5406(5) 0.0370(17) Uani 1 1 d . . .
O23B O 0.8480(7) 0.9917(5) 0.5540(4) 0.0261(14) Uani 1 1 d . . .
O25A O 0.6149(8) 1.1071(6) 0.2289(5) 0.0412(18) Uani 1 1 d . . .
O25B O 0.4176(8) 1.1407(6) 0.3189(5) 0.0431(19) Uani 1 1 d . . .
O27A O 0.3345(6) 0.7296(5) 0.4634(4) 0.0252(14) Uani 1 1 d . . .
C21 C 0.5475(9) 0.8145(7) 0.4502(6) 0.0180(18) Uani 1 1 d . . .
C22 C 0.6633(9) 0.8162(7) 0.4910(6) 0.0195(18) Uani 1 1 d . . .
H22A H 0.6958 0.7542 0.5303 0.023 Uiso 1 1 calc R . .
C23 C 0.7304(9) 0.9107(7) 0.4728(6) 0.0186(18) Uani 1 1 d . . .
C24 C 0.6966(9) 1.0046(7) 0.4102(6) 0.0193(18) Uani 1 1 d . . .
C25 C 0.5796(9) 0.9959(7) 0.3700(6) 0.0193(18) Uani 1 1 d . . .
C26 C 0.5025(9) 0.9069(7) 0.3911(6) 0.0188(18) Uani 1 1 d . . .
H26A H 0.4209 0.9088 0.3660 0.023 Uiso 1 1 calc R . .
C27 C 0.4645(9) 0.7154(7) 0.4727(5) 0.0179(18) Uani 1 1 d . . .
C28 C 0.7764(10) 1.1048(7) 0.3861(6) 0.024(2) Uani 1 1 d . . .
H28A H 0.8790 1.0829 0.3773 0.037 Uiso 1 1 calc R . .
H28B H 0.7498 1.1447 0.4340 0.037 Uiso 1 1 calc R . .
H28C H 0.7514 1.1507 0.3318 0.037 Uiso 1 1 calc R . .
C31 C 0.0261(9) 0.2341(7) 0.6722(6) 0.0189(18) Uani 1 1 d . . .
C32 C 0.1324(9) 0.2119(7) 0.7251(6) 0.0211(19) Uani 1 1 d . . .
H32A H 0.2008 0.2606 0.7169 0.025 Uiso 1 1 calc R . .
C33 C 0.1360(9) 0.1170(7) 0.7898(6) 0.0207(18) Uani 1 1 d . . .
C34 C 0.0420(9) 0.0369(7) 0.8047(6) 0.0222(19) Uani 1 1 d . . .
C35 C -0.0604(9) 0.0639(7) 0.7483(6) 0.0202(18) Uani 1 1 d . . .
C36 C -0.0724(9) 0.1584(7) 0.6844(6) 0.0195(18) Uani 1 1 d . . .
H36A H -0.1450 0.1715 0.6499 0.023 Uiso 1 1 calc R . .
C37 C 0.0190(9) 0.3394(7) 0.6036(6) 0.0188(18) Uani 1 1 d . . .
C38 C 0.0457(11) -0.0648(8) 0.8779(6) 0.028(2) Uani 1 1 d . . .
H38A H 0.0360 -0.1271 0.8545 0.042 Uiso 1 1 calc R . .
H38B H -0.0328 -0.0563 0.9269 0.042 Uiso 1 1 calc R . .
H38C H 0.1361 -0.0756 0.8990 0.042 Uiso 1 1 calc R . .
O33A O 0.2114(10) 0.0812(9) 0.9272(5) 0.065(3) Uani 1 1 d . . .
O33B O 0.3712(7) 0.1222(6) 0.8075(5) 0.0355(16) Uani 1 1 d . . .
O35A O -0.1279(8) -0.1110(5) 0.7582(5) 0.0369(17) Uani 1 1 d . . .
O35B O -0.2960(7) 0.0263(6) 0.7604(5) 0.0334(16) Uani 1 1 d . . .
O37A O 0.1167(7) 0.3994(5) 0.5932(4) 0.0267(14) Uani 1 1 d . . .
N13 N 0.6935(13) 0.1829(9) 0.9189(8) 0.063(3) Uani 1 1 d . . .
N15 N 0.1714(13) 0.3116(11) 0.9884(8) 0.070(4) Uani 1 1 d . . .
N23 N 0.8429(8) 0.9097(6) 0.5261(5) 0.0213(16) Uani 1 1 d . . .
N25 N 0.5354(8) 1.0887(6) 0.3004(5) 0.0212(16) Uani 1 1 d . . .
N33 N 0.2480(9) 0.1044(7) 0.8456(5) 0.0307(19) Uani 1 1 d . . .
N35 N -0.1696(8) -0.0137(6) 0.7567(5) 0.0255(17) Uani 1 1 d . . .
O91 O 0.1928(7) 0.4261(5) 0.4025(5) 0.0299(15) Uani 1 1 d . . .
O92 O 0.0822(7) 0.6418(5) 0.4402(4) 0.0258(14) Uani 1 1 d . . .
O93 O 0.4132(6) 0.5597(5) 0.3556(4) 0.0244(14) Uani 1 1 d . . .
O94 O 0.1021(8) 0.6351(5) 0.6168(5) 0.0346(16) Uani 1 1 d . . .
O94A O 0.4718(6) 0.3782(5) 0.5002(4) 0.0214(13) Uani 1 1 d . . .
O13A O 0.6927(16) 0.0854(10) 0.9453(9) 0.101(4) Uani 1 1 d . . .
O13B O 0.8045(12) 0.2166(12) 0.8909(8) 0.091(4) Uani 1 1 d . . .
O15A O 0.1549(12) 0.3085(10) 1.0637(6) 0.082(3) Uani 1 1 d . . .
O15B O 0.0620(13) 0.3054(14) 0.9545(9) 0.113(5) Uani 1 1 d . . .
O17A O 0.3452(7) 0.4766(5) 0.6593(4) 0.0270(14) Uani 1 1 d . . .
O103 O 0.8575(14) 0.4548(11) 0.7875(10) 0.104(4) Uani 1 1 d . . .
O101 O 0.0757(14) 0.6245(14) 0.7942(8) 0.117(5) Uani 1 1 d . . .
O104 O 0.405(3) 0.3621(16) 1.1987(11) 0.072(9) Uani 0.45(2) 1 d P . .
O105 O 0.638(3) 0.3527(17) 1.1726(16) 0.112(11) Uani 0.55(2) 1 d P . .
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
Pr1 O37A 2.391(6) . ?
Pr1 O92 2.408(6) . ?
Pr1 O93 2.418(6) . ?
Pr1 O94A 2.460(6) . ?
Pr1 O17A 2.495(6) . ?
Pr1 O27A 2.559(6) . ?
Pr1 O94 2.563(7) . ?
Pr1 O91 2.610(6) . ?
Pr1 O94A 2.772(6) 2_666 ?
Pr1 C27 3.031(8) . ?
C11 C16 1.382(13) . ?
C11 C12 1.389(13) . ?
C11 C17 1.506(13) . ?
C12 C13 1.369(14) . ?
C13 C14 1.390(14) . ?
C13 N13 1.480(15) . ?
C14 C15 1.402(15) . ?
C14 C18 1.517(14) . ?
C15 C16 1.381(14) . ?
C15 N15 1.451(15) . ?
C17 O17A 1.252(11) . ?
C17 O93 1.254(11) 2_666 ?
O23A N23 1.218(10) . ?
O23B N23 1.218(9) . ?
O25A N25 1.201(10) . ?
O25B N25 1.221(10) . ?
O27A C27 1.252(10) . ?
C21 C26 1.380(12) . ?
C21 C22 1.381(12) . ?
C21 C27 1.511(12) . ?
C22 C23 1.379(12) . ?
C23 C24 1.393(12) . ?
C23 N23 1.476(11) . ?
C24 C25 1.409(12) . ?
C24 C28 1.504(12) . ?
C25 C26 1.371(12) . ?
C25 N25 1.474(11) . ?
C27 O94A 1.264(10) 2_666 ?
C31 C32 1.385(12) . ?
C31 C36 1.389(12) . ?
C31 C37 1.503(12) . ?
C32 C33 1.376(13) . ?
C33 C34 1.396(13) . ?
C33 N33 1.472(12) . ?
C34 C35 1.394(13) . ?
C34 C38 1.507(12) . ?
C35 C36 1.372(12) . ?
C35 N35 1.495(11) . ?
C37 O37A 1.245(10) . ?
C37 O92 1.252(11) 2_566 ?
O33A N33 1.220(11) . ?
O33B N33 1.224(11) . ?
O35A N35 1.226(10) . ?
O35B N35 1.224(10) . ?
N13 O13B 1.157(16) . ?
N13 O13A 1.203(15) . ?
N15 O15A 1.139(15) . ?
N15 O15B 1.275(17) . ?
O92 C37 1.252(11) 2_566 ?
O93 C17 1.254(11) 2_666 ?
O94A C27 1.264(10) 2_666 ?
O94A Pr1 2.772(6) 2_666 ?
