#------------------------------------------------------------------------------
#$Date: 2017-09-25 02:31:02 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100556.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_8100556
loop_
_publ_author_name
'Tinant, B.'
'Bodart, N.'
'Wullens, H.'
'Devillers, M.'
_publ_section_title
;Crystal structure of bis(guanidinium)(hydrogen
 triethylenetetramine-
hexaacetato)praseodymate(III) hydrate,
 C₁₈H₂₅N₄O₁₂Pr · 2CH₆N₃ · 3.5H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              109
_journal_page_last               111
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety
;
 C18 H25 N4 O12 Pr 2(CH6N3) 3.5(H2 O)
;
_chemical_formula_structural     '(C18 H25 N4 O12 Pr) . 2(CH6N3) . 3.5(H2 O)'
_chemical_formula_sum            'C20 H43.5 N10 O15.5 Pr'
_chemical_formula_weight         813.06
_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                106.72(2)
_cell_angle_beta                 90.20(2)
_cell_angle_gamma                93.29(2)
_cell_formula_units_Z            2
_cell_length_a                   10.013(2)
_cell_length_b                   10.735(2)
_cell_length_c                   15.577(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1600.6(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.687
_cod_original_formula_sum        'C20 H43.50 N10 O15.50 Pr'
_cod_database_code               8100556
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
Pr Pr 0.226660(12) 0.370872(11) 0.214104(8) 0.02259(4) Uani 1 d . .
N1 N 0.1306(2) 0.6267(2) 0.27114(15) 0.0319(4) Uani 1 d . .
C1 C 0.2107(4) 0.7234(3) 0.2395(2) 0.0418(7) Uani 1 d . .
C101 C 0.2639(3) 0.6646(2) 0.1477(2) 0.0322(5) Uani 1 d . .
O1 O 0.2648(3) 0.5486(2) 0.1140(2) 0.0420(5) Uani 1 d . .
O101 O 0.3151(2) 0.7535(2) 0.11250(15) 0.0398(4) Uani 1 d D .
C2 C 0.1514(3) 0.6601(3) 0.3690(2) 0.0352(5) Uani 1 d . .
C102 C 0.2958(3) 0.6369(3) 0.3886(2) 0.0374(5) Uani 1 d . .
O2 O 0.3463(2) 0.5404(2) 0.33476(15) 0.0373(4) Uani 1 d . .
O102 O 0.3553(3) 0.7142(3) 0.4539(2) 0.0649(8) Uani 1 d . .
C3 C -0.0110(3) 0.6267(3) 0.2438(2) 0.0402(6) Uani 1 d . .
C4 C -0.0908(3) 0.5005(3) 0.2356(2) 0.0378(6) Uani 1 d . .
N2 N -0.0358(2) 0.3857(2) 0.17129(15) 0.0305(4) Uani 1 d . .
C5 C -0.0428(3) 0.3934(3) 0.0782(2) 0.0367(5) Uani 1 d . .
C105 C 0.0568(3) 0.3094(2) 0.0177(2) 0.0300(4) Uani 1 d . .
O105 O 0.0303(2) 0.2677(2) -0.06334(14) 0.0424(5) Uani 1 d . .
O5 O 0.1654(2) 0.2922(2) 0.05456(12) 0.0307(3) Uani 1 d . .
C6 C -0.1152(3) 0.2682(3) 0.1770(2) 0.0384(6) Uani 1 d . .
C7 C -0.0441(3) 0.1421(3) 0.1437(2) 0.0365(5) Uani 1 d . .
N3 N 0.0773(2) 0.1396(2) 0.1982(2) 0.0302(4) Uani 1 d . .
C8 C 0.0386(3) 0.1352(3) 0.2888(2) 0.0364(5) Uani 1 d . .
C108 C 0.0280(3) 0.2688(3) 0.3559(2) 0.0404(6) Uani 1 d . .
O08A O -0.0586(10) 0.2766(20) 0.4148(11) 0.046(3) Uani 0.31(4) d P 1
O08B O -0.0161(27) 0.2709(9) 0.4300(9) 0.103(5) Uani 0.69(4) d P 2
O8 O 0.0841(2) 0.3666(2) 0.33953(13) 0.0328(4) Uani 1 d . .
C9 C 0.1499(3) 0.0216(2) 0.1537(2) 0.0343(5) Uani 1 d . .
C10 C 0.2459(3) 0.0429(2) 0.0842(2) 0.0338(5) Uani 1 d . .
N4 N 0.3515(2) 0.1453(2) 0.12498(15) 0.0289(4) Uani 1 d . .
C11 C 0.4338(3) 0.1779(3) 0.0561(2) 0.0331(5) Uani 1 d . .
C111 C 0.5030(3) 0.3123(2) 0.0908(2) 0.0295(4) Uani 1 d . .
O111 O 0.5991(2) 0.3399(2) 0.0466(2) 0.0424(5) Uani 1 d . .
O11 O 0.4598(2) 0.3894(2) 0.15981(14) 0.0350(4) Uani 1 d . .
C12 C 0.4372(3) 0.1054(3) 0.1887(2) 0.0375(5) Uani 1 d . .
C112 C 0.3904(3) 0.1481(3) 0.2844(2) 0.0380(6) Uani 1 d . .
O12 O 0.3311(2) 0.2524(2) 0.30847(14) 0.0390(4) Uani 1 d . .
O112 O 0.4152(4) 0.0808(3) 0.3348(2) 0.0712(10) Uani 1 d . .
C51 C 0.3412(3) 0.3101(3) -0.1566(2) 0.0365(5) Uani 1 d . .
N52 N 0.3296(3) 0.3940(3) -0.0770(2) 0.0457(6) Uani 1 d D .
N53 N 0.4170(3) 0.3401(3) -0.2177(2) 0.0447(6) Uani 1 d D .
N54 N 0.2752(4) 0.1926(3) -0.1746(2) 0.0514(7) Uani 1 d D .
C61 C 0.3232(4) 0.4557(4) 0.5543(2) 0.0448(7) Uani 1 d . .
N62 N 0.3898(4) 0.5358(4) 0.6227(2) 0.0580(8) Uani 1 d D .
N63 N 0.2030(4) 0.4848(4) 0.5309(2) 0.0538(7) Uani 1 d D .
N64 N 0.3741(4) 0.3433(4) 0.5116(3) 0.0721(11) Uani 1 d . .
H64A H 0.4498(4) 0.3239(4) 0.5290(3) 0.307(36) Uiso 1 calc RD .
H64B H 0.3314(4) 0.2900(4) 0.4667(3) 0.307(36) Uiso 1 calc RD .
OW1 O 0.7032(4) 0.1970(5) 0.3446(3) 0.0878(12) Uani 1 d D .
OW2 O 0.5933(9) 0.9015(6) 0.3490(3) 0.137(3) Uani 1 d DU .
OW3 O 0.3037(8) 0.9962(6) 0.4785(4) 0.146(2) Uani 1 d U .
OW4 O 0.0247(22) 0.0589(16) 0.5076(16) 0.239(12) Uani 0.50 d PU .
H101 H 0.3556(41) 0.7110(41) 0.0618(22) 0.051(2) Uiso 1 d D .
H1A H 0.1544(43) 0.7906(44) 0.2345(30) 0.051(2) Uiso 1 d . .
H1B H 0.3014(45) 0.7600(44) 0.2770(30) 0.051(2) Uiso 1 d . .
H2A H 0.0898(43) 0.5948(45) 0.3866(30) 0.051(2) Uiso 1 d . .
H2B H 0.1464(43) 0.7445(44) 0.3905(31) 0.051(2) Uiso 1 d . .
H3A H -0.0102(42) 0.6609(43) 0.1831(30) 0.051(2) Uiso 1 d . .
H3B H -0.0732(43) 0.6943(43) 0.2944(30) 0.051(2) Uiso 1 d . .
H4A H -0.1953(42) 0.5120(42) 0.2197(30) 0.051(2) Uiso 1 d . .
H4B H -0.0992(42) 0.4785(43) 0.2975(30) 0.051(2) Uiso 1 d . .
H5A H -0.1354(44) 0.3647(44) 0.0529(31) 0.051(2) Uiso 1 d . .
H5B H -0.0247(43) 0.4815(45) 0.0788(30) 0.051(2) Uiso 1 d . .
H6A H -0.1388(43) 0.2813(44) 0.2321(32) 0.051(2) Uiso 1 d . .
H6B H -0.2061(43) 0.2514(42) 0.1336(30) 0.051(2) Uiso 1 d . .
H7A H -0.0308(42) 0.1317(42) 0.0824(30) 0.051(2) Uiso 1 d . .
H7B H -0.1160(44) 0.0678(43) 0.1397(30) 0.051(2) Uiso 1 d . .
H8A H 0.1150(44) 0.0947(44) 0.3144(30) 0.051(2) Uiso 1 d . .
H8B H -0.0486(43) 0.0923(43) 0.2835(30) 0.051(2) Uiso 1 d . .
H9A H 0.1994(45) 0.0020(45) 0.1958(32) 0.051(2) Uiso 1 d . .
H9B H 0.1107(43) -0.0604(45) 0.1260(30) 0.051(2) Uiso 1 d . .
H10A H 0.2038(44) 0.0642(44) 0.0445(31) 0.051(2) Uiso 1 d . .
H10B H 0.2968(42) -0.0466(43) 0.0564(30) 0.051(2) Uiso 1 d . .
H11A H 0.3996(44) 0.1671(44) 0.0057(32) 0.051(2) Uiso 1 d . .
H11B H 0.5011(44) 0.1135(44) 0.0271(30) 0.051(2) Uiso 1 d . .
H12A H 0.4522(43) 0.0176(46) 0.1701(31) 0.051(2) Uiso 1 d . .
H12B H 0.5142(46) 0.1269(46) 0.1889(31) 0.051(2) Uiso 1 d . .
H52A H 0.2933(41) 0.3662(38) -0.0306(21) 0.051(2) Uiso 1 d D .
H52B H 0.3658(40) 0.4797(22) -0.0653(28) 0.051(2) Uiso 1 d D .
H53A H 0.4193(44) 0.2873(34) -0.2747(16) 0.051(2) Uiso 1 d D .
H53B H 0.4494(41) 0.4272(21) -0.1962(26) 0.051(2) Uiso 1 d D .
H54A H 0.2018(31) 0.1818(42) -0.1427(25) 0.051(2) Uiso 1 d D .
H54B H 0.2992(40) 0.1380(35) -0.2282(18) 0.051(2) Uiso 1 d D .
H62A H 0.4721(26) 0.5248(38) 0.6435(29) 0.051(2) Uiso 1 d D .
H62B H 0.3732(40) 0.6219(22) 0.6351(31) 0.051(2) Uiso 1 d D .
H63A H 0.1839(43) 0.5694(20) 0.5419(27) 0.051(2) Uiso 1 d D .
H63B H 0.1838(43) 0.4360(32) 0.4746(16) 0.051(2) Uiso 1 d D .
HW1A H 0.6095(21) 0.1729(42) 0.3527(30) 0.051(2) Uiso 1 d D .
HW1B H 0.7738(31) 0.1797(44) 0.3788(27) 0.051(2) Uiso 1 d D .
HW2A H 0.6769(27) 0.8877(45) 0.3797(28) 0.051(2) Uiso 1 d D .
HW2B H 0.5085(28) 0.8847(48) 0.3795(31) 0.051(2) Uiso 1 d D .
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 2.433(2) . ?
Pr O5 2.447(2) . ?
Pr O2 2.459(2) . ?
Pr O12 2.468(2) . ?
Pr O11 2.503(2) . ?
Pr N2 2.734(2) . ?
Pr N3 2.771(2) . ?
Pr N4 2.789(2) . ?
Pr O1 2.802(2) . ?
Pr N1 2.857(2) . ?
N1 C1 1.471(4) . ?
N1 C2 1.473(4) . ?
N1 C3 1.480(4) . ?
C1 C101 1.500(4) . ?
C1 H1A 0.96(5) . ?
C1 H1B 1.07(4) . ?
C101 O1 1.205(3) . ?
C101 O101 1.313(3) . ?
O101 H101 0.90(3) . ?
C2 C102 1.526(5) . ?
C2 H2A 1.00(5) . ?
C2 H2B 0.87(5) . ?
C102 O102 1.238(4) . ?
C102 O2 1.263(3) . ?
C3 C4 1.505(5) . ?
C3 H3A 1.11(5) . ?
C3 H3B 1.12(4) . ?
C4 N2 1.482(4) . ?
C4 H4A 1.10(4) . ?
C4 H4B 1.06(5) . ?
N2 C6 1.476(4) . ?
N2 C5 1.478(3) . ?
C5 C105 1.521(4) . ?
C5 H5A 1.00(4) . ?
C5 H5B 0.95(5) . ?
C105 O105 1.233(3) . ?
C105 O5 1.276(3) . ?
C6 C7 1.523(5) . ?
C6 H6A 0.87(5) . ?
C6 H6B 1.11(4) . ?
C7 N3 1.486(4) . ?
C7 H7A 0.94(5) . ?
C7 H7B 1.03(4) . ?
N3 C8 1.477(4) . ?
N3 C9 1.490(4) . ?
C8 C108 1.521(4) . ?
C8 H8A 1.03(4) . ?
C8 H8B 0.96(4) . ?
C108 O08B 1.232(8) . ?
C108 O8 1.253(3) . ?
C108 O08A 1.25(2) . ?
C9 C10 1.508(4) . ?
C9 H9A 0.90(5) . ?
C9 H9B 0.92(4) . ?
C10 N4 1.480(3) . ?
C10 H10A 0.84(5) . ?
C10 H10B 1.09(4) . ?
N4 C11 1.464(3) . ?
N4 C12 1.479(4) . ?
C11 C111 1.512(4) . ?
C11 H11A 0.83(5) . ?
C11 H11B 1.01(4) . ?
C111 O11 1.249(3) . ?
C111 O111 1.257(3) . ?
C12 C112 1.513(5) . ?
C12 H12A 0.92(5) . ?
C12 H12B 0.79(5) . ?
C112 O112 1.243(4) . ?
C112 O12 1.258(4) . ?
C51 N52 1.317(4) . ?
C51 N53 1.319(4) . ?
C51 N54 1.344(4) . ?
N52 H52A 0.93(2) . ?
N52 H52B 0.94(2) . ?
N53 H53A 0.91(2) . ?
N53 H53B 0.94(2) . ?
N54 H54A 0.91(2) . ?
N54 H54B 0.91(2) . ?
C61 N62 1.312(5) . ?
C61 N64 1.330(5) . ?
C61 N63 1.335(5) . ?
N62 H62A 0.91(2) . ?
N62 H62B 0.91(2) . ?
N63 H63A 0.91(2) . ?
N63 H63B 0.90(2) . ?
N64 H64A 0.86 . ?
N64 H64B 0.86 . ?
OW1 HW1A 0.98(2) . ?
OW1 HW1B 0.94(2) . ?
OW2 HW2A 1.00(2) . ?
OW2 HW2B 1.01(2) . ?
OW4 OW4 1.29(4) 2_556 ?
