#------------------------------------------------------------------------------
#$Date: 2017-07-12 20:57:52 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100557.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_8100557
loop_
_publ_author_name
'Tinant, B.'
'Bodart, N.'
'Wullens, H.'
'Devillers, M.'
_publ_section_title
;
Crystal structure of bis(aminoguanidinium)(hydrogen triethylenetetramine-
hexaacetato)praseodymate(III) hydrate, C₁₈H₂₅N₄O₁₂Pr · 
2CH₇N₄ · 3.7H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              112
_journal_page_last               114
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C18 H25 N4 O12 Pr 2(CH7N4) 3.7(H2 O)'
_chemical_formula_structural     '(C18 H25 N4 O12 Pr).2(CH7N4).3.7(H2 O)'
_chemical_formula_sum            'C20 H46.4 N12 O15.7 Pr'
_chemical_formula_weight         847.20
_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                107.05(2)
_cell_angle_beta                 90.43(2)
_cell_angle_gamma                93.35(2)
_cell_formula_units_Z            2
_cell_length_a                   10.329(2)
_cell_length_b                   10.725(3)
_cell_length_c                   15.635(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1652.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.703
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12
;
_cod_original_formula_sum        'C20 H46.40 N12 O15.70 Pr'
_cod_database_code               8100557
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pr Pr 0.28422(2) 0.31236(2) 0.205357(11) 0.02319(5) Uani 1 d . . 0
C101 C 0.2543(4) -0.0302(3) 0.1488(3) 0.0343(7) Uani 1 d . . 0
C1 C 0.3207(5) -0.0088(4) 0.2372(3) 0.0406(9) Uani 1 d . . 0
H1A H 0.2563(5) -0.0129(4) 0.2813(3) 0.059(3) Uiso 1 calc R . 0
H1B H 0.3783(5) -0.0785(4) 0.2331(3) 0.059(3) Uiso 1 calc R . 0
O1 O 0.2514(4) 0.0562(3) 0.1128(2) 0.0483(8) Uani 1 d . . 0
O101 O 0.1976(3) -0.1466(3) 0.1169(2) 0.0424(7) Uani 1 d . . 0
H101 H 0.1648(63) -0.1537(62) 0.0683(43) 0.059(3) Uiso 1 d . . 0
C102 C 0.2492(4) 0.2162(4) 0.3883(3) 0.0366(7) Uani 1 d . . 0
C2 C 0.3842(4) 0.1704(4) 0.3648(2) 0.0347(7) Uani 1 d . . 0
H2A H 0.4478(4) 0.2431(4) 0.3876(2) 0.059(3) Uiso 1 calc R . 0
H2B H 0.4018(4) 0.1035(4) 0.3930(2) 0.059(3) Uiso 1 calc R . 0
O102 O 0.2130(4) 0.2272(4) 0.4657(2) 0.0555(9) Uani 1 d . . 0
O2 O 0.1817(3) 0.2431(3) 0.3285(2) 0.0379(6) Uani 1 d . . 0
N1 N 0.3959(3) 0.1174(3) 0.2675(2) 0.0318(6) Uani 1 d . . 0
C3 C 0.5322(4) 0.0996(4) 0.2414(3) 0.0385(8) Uani 1 d . . 0
H3A H 0.5342(4) 0.0339(4) 0.1836(3) 0.059(3) Uiso 1 calc R . 0
H3B H 0.5769(4) 0.0673(4) 0.2846(3) 0.059(3) Uiso 1 calc R . 0
C4 C 0.6039(4) 0.2234(4) 0.2358(3) 0.0369(8) Uani 1 d . . 0
H4A H 0.6068(4) 0.2873(4) 0.2945(3) 0.059(3) Uiso 1 calc R . 0
H4B H 0.6926(4) 0.2049(4) 0.2190(3) 0.059(3) Uiso 1 calc R . 0
C105 C 0.4513(4) 0.2103(3) 0.0148(2) 0.0313(6) Uani 1 d . . 0
C5 C 0.5574(4) 0.1965(4) 0.0787(3) 0.0395(8) Uani 1 d . . 0
H5A H 0.5559(4) 0.1062(4) 0.0791(3) 0.059(3) Uiso 1 calc R . 0
H5B H 0.6409(4) 0.2179(4) 0.0568(3) 0.059(3) Uiso 1 calc R . 0
O105 O 0.4718(3) 0.1739(3) -0.0668(2) 0.0444(7) Uani 1 d . . 0
O5 O 0.3462(3) 0.2550(3) 0.0485(2) 0.0330(5) Uani 1 d . . 0
N2 N 0.5442(3) 0.2806(3) 0.1707(2) 0.0323(6) Uani 1 d . . 0
C6 C 0.6105(4) 0.4111(4) 0.1820(3) 0.0401(8) Uani 1 d . . 0
H6A H 0.6944(4) 0.3997(4) 0.1542(3) 0.059(3) Uiso 1 calc R . 0
H6B H 0.6256(4) 0.4545(4) 0.2453(3) 0.059(3) Uiso 1 calc R . 0
C7 C 0.5349(4) 0.4980(4) 0.1419(3) 0.0380(8) Uani 1 d . . 0
H7A H 0.5891(4) 0.5757(4) 0.1437(3) 0.059(3) Uiso 1 calc R . 0
H7B H 0.5137(4) 0.4520(4) 0.0797(3) 0.059(3) Uiso 1 calc R . 0
C108 C 0.4450(4) 0.5592(4) 0.3547(3) 0.0347(7) Uani 1 d . . 0
C8 C 0.4428(4) 0.6258(4) 0.2807(3) 0.0384(8) Uani 1 d . . 0
H8A H 0.3786(4) 0.6908(4) 0.2949(3) 0.059(3) Uiso 1 calc R . 0
H8B H 0.5267(4) 0.6715(4) 0.2807(3) 0.059(3) Uiso 1 calc R . 0
O108 O 0.4756(4) 0.6314(3) 0.4307(2) 0.0512(8) Uani 1 d . . 0
O8 O 0.4125(3) 0.4392(3) 0.3350(2) 0.0337(5) Uani 1 d . . 0
C9 C 0.3373(4) 0.6081(4) 0.1392(3) 0.0358(7) Uani 1 d . . 0
H9A H 0.3968(4) 0.6580(4) 0.1121(3) 0.059(3) Uiso 1 calc R . 0
H9B H 0.2853(4) 0.6694(4) 0.1809(3) 0.059(3) Uiso 1 calc R . 0
N3 N 0.4136(3) 0.5376(3) 0.1895(2) 0.0312(6) Uani 1 d . . 0
C10 C 0.2493(4) 0.5181(4) 0.0670(3) 0.0329(7) Uani 1 d . . 0
H10A H 0.2056(4) 0.5686(4) 0.0347(3) 0.059(3) Uiso 1 calc R . 0
H10B H 0.3006(4) 0.4565(4) 0.0250(3) 0.059(3) Uiso 1 calc R . 0
N4 N 0.1518(3) 0.4459(3) 0.1064(2) 0.0294(5) Uani 1 d . . 0
C111 C 0.0079(4) 0.2482(4) 0.0787(3) 0.0338(7) Uani 1 d . . 0
C11 C 0.0781(4) 0.3439(4) 0.0375(2) 0.0334(7) Uani 1 d . . 0
H11A H 0.1365(4) 0.2979(4) -0.0075(2) 0.059(3) Uiso 1 calc R . 0
H11B H 0.0156(4) 0.3834(4) 0.0086(2) 0.059(3) Uiso 1 calc R . 0
O11 O 0.0528(3) 0.2369(3) 0.1506(2) 0.0386(6) Uani 1 d . . 0
O111 O -0.0913(3) 0.1842(4) 0.0377(2) 0.0538(9) Uani 1 d . . 0
C112 C 0.0851(5) 0.5641(5) 0.2616(3) 0.0525(12) Uani 1 d . . 0
C12 C 0.0611(4) 0.5345(4) 0.1630(3) 0.0351(7) Uani 1 d . . 0
H12A H -0.0265(4) 0.4956(4) 0.1486(3) 0.059(3) Uiso 1 calc R . 0
H12B H 0.0661(4) 0.6161(4) 0.1478(3) 0.059(3) Uiso 1 calc R . 0
O12 O 0.1618(3) 0.4997(3) 0.2910(2) 0.0390(6) Uani 1 d . . 0
O12A O 0.0376(29) 0.6678(21) 0.3112(5) 0.078(6) Uani 0.73(7) d P 1 0
O12B O -0.0251(62) 0.5952(100) 0.3012(24) 0.088(22) Uani 0.27(7) d P 2 0
C51 C -0.1061(5) 0.3734(5) 0.4627(3) 0.0497(11) Uani 1 d . . 0
N52 N -0.0252(5) 0.3316(6) 0.5117(3) 0.0652(13) Uani 1 d . . 0
H52A H -0.0377(5) 0.3457(6) 0.5679(3) 0.059(3) Uiso 1 calc R . 0
H52B H 0.0403(5) 0.2900(6) 0.4875(3) 0.059(3) Uiso 1 calc R . 0
N53 N -0.0878(4) 0.3498(5) 0.3742(3) 0.0585(11) Uani 1 d . . 0
H53A H -0.0229(4) 0.3073(5) 0.3498(3) 0.059(3) Uiso 1 calc R . 0
H53B H -0.1409(4) 0.3773(5) 0.3422(3) 0.059(3) Uiso 1 calc R . 0
N54 N -0.2061(4) 0.4368(5) 0.5000(3) 0.0544(10) Uani 1 d . . 0
H54 H -0.2157(4) 0.4546(5) 0.5568(3) 0.059(3) Uiso 1 calc R . 0
N55 N -0.2958(5) 0.4751(5) 0.4483(3) 0.0609(12) Uani 1 d . . 0
H55A H -0.2864(5) 0.4575(5) 0.3914(3) 0.059(3) Uiso 1 calc R . 0
H55B H -0.3611(5) 0.5166(5) 0.4729(3) 0.059(3) Uiso 1 calc R . 0
C61A C 0.8355(4) 0.9447(4) 0.1624(3) 0.0430(9) Uani 0.672(10) d P 1 0
N62A N 0.8166(5) 0.9686(4) 0.0863(3) 0.0537(10) Uani 0.672(10) d P 1 0
H62A H 0.8618(5) 1.0307(4) 0.0739(3) 0.059(3) Uiso 0.672(10) calc PR 1 0
H62B H 0.7590(5) 0.9221(4) 0.0484(3) 0.059(3) Uiso 0.672(10) calc PR 1 0
N63A N 0.7644(5) 0.8498(5) 0.1811(3) 0.0571(11) Uani 0.672(10) d P 1 0
H63A H 0.7063(5) 0.8044(5) 0.1431(3) 0.059(3) Uiso 0.672(10) calc PR 1 0
H63B H 0.7762(5) 0.8334(5) 0.2311(3) 0.059(3) Uiso 0.672(10) calc PR 1 0
N64A N 0.9241(5) 1.0168(5) 0.2192(3) 0.0581(11) Uani 0.672(10) d P 1 0
H64A H 0.9779(5) 1.0695(5) 0.2031(3) 0.059(3) Uiso 0.672(10) calc PR 1 0
N65A N 0.9293(12) 1.0067(12) 0.3054(7) 0.117(5) Uani 0.672(10) d P 1 0
H65A H 0.8751(12) 0.9539(12) 0.3210(7) 0.059(3) Uiso 0.672(10) calc PR 1 0
H65B H 0.9867(12) 1.0533(12) 0.3434(7) 0.059(3) Uiso 0.672(10) calc PR 1 0
C61B C 0.8355(4) 0.9447(4) 0.1624(3) 0.0430(9) Uani 0.328(10) d P 2 0
N62B N 0.8166(5) 0.9686(4) 0.0863(3) 0.0537(10) Uani 0.328(10) d P 2 0
H62C H 0.8618(16) 1.0307(15) 0.0739(11) 0.059(3) Uiso 0.328(10) calc PR 2 0
H62D H 0.7590(16) 0.9221(15) 0.0484(11) 0.059(3) Uiso 0.328(10) calc PR 2 0
N63B N 0.9241(5) 1.0168(5) 0.2192(3) 0.0581(11) Uani 0.328(10) d P 2 0
H63C H 0.9685(16) 1.0786(15) 0.2059(11) 0.059(3) Uiso 0.328(10) calc PR 2 0
H63D H 0.9376(16) 1.0023(15) 0.2696(11) 0.059(3) Uiso 0.328(10) calc PR 2 0
N64B N 0.7644(5) 0.8498(5) 0.1811(3) 0.0571(11) Uani 0.328(10) d P 2 0
H64B H 0.6963(16) 0.8213(15) 0.1474(11) 0.059(3) Uiso 0.328(10) calc PR 2 0
N65B N 0.7835(16) 0.7905(15) 0.2461(11) 0.067(5) Uani 0.328(10) d P 2 0
H65C H 0.8498(16) 0.8144(15) 0.2820(11) 0.059(3) Uiso 0.328(10) calc PR 2 0
H65D H 0.7292(16) 0.7292(15) 0.2511(11) 0.059(3) Uiso 0.328(10) calc PR 2 0
O51 O 0.7662(9) 0.7202(11) 0.3259(7) 0.108(4) Uani 0.672(10) d PU . 2
O52 O 0.3934(19) 0.8845(9) 0.4723(10) 0.310(11) Uani 1 d U . 2
O53 O 0.1164(21) 0.9081(18) 0.3868(12) 0.399(14) Uani 1 d U . 2
O54 O 0.7064(35) 0.9461(28) 0.4359(14) 0.604(25) Uani 1 d U . 2
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
Pr O8 2.418(3) . ?
Pr O5 2.447(3) . ?
Pr O2 2.481(3) . ?
Pr O12 2.484(3) . ?
Pr O11 2.538(3) . ?
Pr O1 2.704(3) . ?
Pr N2 2.764(3) . ?
Pr N3 2.768(3) . ?
Pr N4 2.795(3) . ?
Pr N1 2.846(3) . ?
C101 O1 1.218(5) . ?
C101 O101 1.302(4) . ?
C101 C1 1.489(5) . ?
C1 N1 1.468(5) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
O101 H101 0.81(6) . ?
C102 O102 1.244(5) . ?
C102 O2 1.271(5) . ?
C102 C2 1.518(6) . ?
C2 N1 1.469(5) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
N1 C3 1.477(5) . ?
C3 C4 1.508(6) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 N2 1.482(5) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C105 O105 1.244(4) . ?
C105 O5 1.268(4) . ?
C105 C5 1.519(6) . ?
C5 N2 1.469(5) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
N2 C6 1.484(5) . ?
C6 C7 1.513(6) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 N3 1.481(5) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C108 O108 1.239(5) . ?
C108 O8 1.256(5) . ?
C108 C8 1.529(6) . ?
C8 N3 1.479(5) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 N3 1.491(5) . ?
C9 C10 1.508(5) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 N4 1.480(5) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
N4 C11 1.461(5) . ?
N4 C12 1.479(5) . ?
C111 O11 1.254(5) . ?
C111 O111 1.258(5) . ?
C111 C11 1.517(5) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C112 O12 1.249(5) . ?
C112 O12A 1.282(8) . ?
C112 O12B 1.31(3) . ?
C112 C12 1.496(6) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C51 N52 1.312(7) . ?
C51 N54 1.314(6) . ?
C51 N53 1.349(6) . ?
N52 H52A 0.86 . ?
N52 H52B 0.86 . ?
N53 H53A 0.86 . ?
N53 H53B 0.86 . ?
N54 N55 1.382(7) . ?
N54 H54 0.86 . ?
N55 H55A 0.86 . ?
N55 H55B 0.86 . ?
C61A N62A 1.305(6) . ?
C61A N64A 1.313(6) . ?
C61A N63A 1.324(6) . ?
N62A H62A 0.86 . ?
N62A H62B 0.86 . ?
N63A H63A 0.86 . ?
N63A H63B 0.86 . ?
N64A N65A 1.385(11) . ?
N64A H64A 0.86 . ?
N65A H65A 0.86 . ?
N65A H65B 0.86 . ?
C61B N62B 1.305(6) . ?
C61B N63B 1.313(6) . ?
C61B N64B 1.324(6) . ?
N62B H62C 0.860(13) . ?
N62B H62D 0.86(2) . ?
N63B H63C 0.860(13) . ?
N63B H63D 0.860(15) . ?
N64B N65B 1.367(14) . ?
N64B H64B 0.86(2) . ?
N65B H65C 0.86 . ?
N65B H65D 0.86 . ?
