#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100543.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_8100543
loop_
_publ_author_name
'Haussühl, Eiken'
'Giester, G.'
'Tillmanns, E.'
_publ_section_title
;
Crystal structure of methylammonium guanidinium bis(nitrilotriacetato) 
zirconate hydrate, (CH~3~NH~3~)[C(NH~2~)~3~]Zr[N(CH~2~COO)~3~]~2 ~ 
· 1.5H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              71
_journal_page_last               73
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural
'(CH3 NH3 )(C(N H2)3) Zr(N(CH2 COO)3)2 .1.5(H2 0)'
_chemical_formula_sum            'C14 H27 N6 O13.5 Zr'
_chemical_formula_weight         586.64
_chemical_name_common
;
 methylammonium guanidinium bis(nitrilotriacetato)
 zirconate 1.5 hydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.169(4)
_cell_length_b                   11.351(2)
_cell_length_c                   10.642(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2252.0(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      1.734
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C14 H27 N6 O13.50 Zr'
_cod_database_code               8100543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.228783(7) 0.404644(14) 0.723054(13) 0.01996(5) Uani 1 d . . .
Zr2 Zr 0.281616(7) -0.097943(15) 1.248676(13) 0.02120(5) Uani 1 d . . .
N1 N 0.25995(8) 0.27904(13) 0.55255(14) 0.0227(3) Uani 1 d . . .
N2 N 0.30213(9) 0.50172(14) 0.91830(15) 0.0266(3) Uani 1 d . . .
N4 N 0.21237(8) -0.20876(13) 1.37645(15) 0.0250(3) Uani 1 d . . .
N3 N 0.24453(9) 0.01753(14) 1.04884(15) 0.0256(3) Uani 1 d . . .
N51 N -0.07024(13) 0.2965(2) 0.3106(2) 0.0472(5) Uani 1 d D . .
H51A H -0.122(2) 0.286(5) 0.274(5) 0.142(14) Uiso 1 d D . .
H51B H -0.0536(16) 0.353(3) 0.367(3) 0.052(8) Uiso 1 d . . .
H51C H -0.053(3) 0.291(5) 0.219(5) 0.142(14) Uiso 1 d D . .
N61 N -0.03959(12) 0.1145(2) 0.8977(2) 0.0437(5) Uani 1 d D . .
N62 N 0.05312(12) 0.2270(2) 0.8651(2) 0.0457(5) Uani 1 d D . .
N63 N 0.00916(12) 0.0778(2) 0.7246(2) 0.0452(5) Uani 1 d D . .
N71 N 0.46474(16) 0.5202(3) 0.3282(3) 0.0645(7) Uani 1 d . . .
N72 N 0.45865(13) 0.6747(2) 0.1878(2) 0.0493(5) Uani 1 d D . .
N73 N 0.55787(12) 0.5563(2) 0.2332(2) 0.0474(5) Uani 1 d . . .
N81 N 0.48522(13) 0.1370(2) 0.3344(3) 0.0515(5) Uani 1 d D . .
H81A H 0.442(2) 0.117(4) 0.337(4) 0.092(14) Uiso 1 d D . .
H81B H 0.4965(14) 0.192(2) 0.417(2) 0.037(6) Uiso 1 d D . .
H81C H 0.518(2) 0.064(3) 0.366(4) 0.102(14) Uiso 1 d D . .
C11 C 0.33750(10) 0.29354(18) 0.5582(2) 0.0289(4) Uani 1 d . . .
C12 C 0.24276(11) 0.15549(17) 0.5790(2) 0.0287(4) Uani 1 d . . .
C13 C 0.21641(11) 0.31835(19) 0.42578(18) 0.0289(4) Uani 1 d . . .
C14 C 0.36316(9) 0.4135(2) 0.61364(16) 0.0268(3) Uani 1 d . . .
C15 C 0.17821(11) 0.14889(17) 0.63775(19) 0.0291(4) Uani 1 d . . .
C16 C 0.15036(9) 0.38773(17) 0.43511(17) 0.0263(4) Uani 1 d . . .
C21 C 0.37345(12) 0.4440(2) 0.9494(2) 0.0358(5) Uani 1 d . . .
C22 C 0.30697(12) 0.62809(17) 0.8881(2) 0.0312(4) Uani 1 d . . .
C23 C 0.26456(14) 0.4868(2) 1.0249(2) 0.0378(5) Uani 1 d . . .
C24 C 0.36751(11) 0.31679(19) 0.90379(19) 0.0298(4) Uani 1 d . . .
C25 C 0.23753(10) 0.66836(16) 0.80021(17) 0.0259(4) Uani 1 d . . .
C26 C 0.18758(13) 0.44851(19) 0.9813(2) 0.0365(5) Uani 1 d . . .
C41 C 0.13684(11) -0.1709(2) 1.3346(2) 0.0318(4) Uani 1 d . . .
C42 C 0.22056(11) -0.33643(16) 1.3544(2) 0.0314(4) Uani 1 d . . .
C43 C 0.24101(12) -0.1799(2) 1.51446(19) 0.0345(4) Uani 1 d . . .
C44 C 0.13366(11) -0.04087(19) 1.3025(2) 0.0310(4) Uani 1 d . . .
C45 C 0.29475(11) -0.36210(17) 1.33496(18) 0.0292(4) Uani 1 d . . .
C46 C 0.31805(12) -0.13673(19) 1.5432(2) 0.0353(4) Uani 1 d . . .
C31 C 0.17128(12) -0.0190(2) 0.9817(2) 0.0333(4) Uani 1 d . . .
C32 C 0.24695(11) 0.14400(17) 1.0843(2) 0.0291(4) Uani 1 d . . .
C33 C 0.29750(12) -0.00792(19) 0.96912(19) 0.0329(4) Uani 1 d D . .
C34 C 0.15650(12) -0.14508(19) 1.01627(18) 0.0310(4) Uani 1 d . . .
C35 C 0.30952(11) 0.16719(16) 1.19836(19) 0.0282(4) Uani 1 d . . .
C36 C 0.36742(13) -0.0589(2) 1.0455(2) 0.0410(5) Uani 1 d . . .
C70 C 0.49362(14) 0.5838(2) 0.2493(2) 0.0367(5) Uani 1 d . . .
C60 C 0.00800(11) 0.13910(18) 0.8295(2) 0.0310(4) Uani 1 d D . .
C50 C -0.04298(17) 0.1805(3) 0.3611(4) 0.0581(7) Uani 1 d D . .
H50A H -0.068(2) 0.144(4) 0.428(4) 0.101(14) Uiso 1 d D . .
H50B H 0.010(2) 0.172(4) 0.393(4) 0.095(13) Uiso 1 d D . .
H50C H -0.060(2) 0.124(3) 0.278(3) 0.092(13) Uiso 1 d D . .
C80 C 0.5001(2) 0.1884(4) 0.2169(4) 0.0815(11) Uani 1 d D . .
H80C H 0.496(3) 0.135(4) 0.145(4) 0.143(12) Uiso 1 d D . .
H80A H 0.467(2) 0.258(4) 0.196(6) 0.143(12) Uiso 1 d D . .
H80B H 0.5524(19) 0.223(5) 0.235(5) 0.143(12) Uiso 1 d D . .
O14A O 0.42528(8) 0.44181(14) 0.61777(18) 0.0446(4) Uani 1 d . . .
O14B O 0.31897(7) 0.47504(12) 0.65907(13) 0.0294(3) Uani 1 d . . .
O15A O 0.14403(10) 0.05675(14) 0.63206(19) 0.0475(4) Uani 1 d . . .
O15B O 0.16464(8) 0.24217(13) 0.69573(15) 0.0345(3) Uani 1 d . . .
O16A O 0.10029(7) 0.39719(17) 0.33972(12) 0.0396(3) Uani 1 d . . .
O16B O 0.15235(7) 0.43865(12) 0.54298(13) 0.0315(3) Uani 1 d . . .
O26A O 0.14811(12) 0.4540(2) 1.0556(2) 0.0626(5) Uani 1 d . . .
O26B O 0.16967(7) 0.40455(18) 0.86664(13) 0.0391(3) Uani 1 d . . .
O24A O 0.41889(9) 0.25081(15) 0.93487(17) 0.0468(4) Uani 1 d . . .
O24B O 0.30653(8) 0.28664(12) 0.82855(13) 0.0297(3) Uani 1 d . . .
O25A O 0.21787(9) 0.77134(12) 0.80101(14) 0.0353(3) Uani 1 d . . .
O25B O 0.20347(8) 0.58985(12) 0.72333(14) 0.0323(3) Uani 1 d . . .
O46A O 0.35551(11) -0.14584(19) 1.65141(16) 0.0601(5) Uani 1 d . . .
O46B O 0.33734(7) -0.08571(16) 1.44812(13) 0.0368(3) Uani 1 d . . .
O45A O 0.32070(9) -0.46008(14) 1.35694(17) 0.0436(4) Uani 1 d . . .
O45B O 0.32542(9) -0.27625(14) 1.28946(17) 0.0356(4) Uani 1 d . . .
O44B O 0.19164(7) 0.00289(12) 1.27791(13) 0.0291(3) Uani 1 d . . .
O44A O 0.07882(9) 0.01538(15) 1.29684(19) 0.0496(4) Uani 1 d . . .
O36A O 0.42194(12) -0.0490(3) 1.0095(3) 0.0906(10) Uani 1 d . . .
O36B O 0.36256(8) -0.11771(14) 1.14775(16) 0.0426(4) Uani 1 d . . .
O34A O 0.10072(9) -0.19346(16) 0.96199(16) 0.0458(4) Uani 1 d . . .
O34B O 0.20407(8) -0.19224(13) 1.11007(13) 0.0340(3) Uani 1 d . . .
O35A O 0.33636(10) 0.26431(13) 1.21793(17) 0.0456(4) Uani 1 d . . .
O35B O 0.32987(9) 0.07743(14) 1.27270(16) 0.0352(4) Uani 1 d . . .
OW1 O 0.06711(15) 0.2231(2) 0.1435(2) 0.0698(7) Uani 1 d D . .
HW1A H 0.069(2) 0.157(3) 0.186(4) 0.085(9) Uiso 1 d D . .
HW1B H 0.086(2) 0.281(3) 0.187(4) 0.085(9) Uiso 1 d D . .
OW2 O -0.00167(10) 0.4137(3) 0.5348(2) 0.0661(6) Uani 1 d D . .
HW2A H -0.012(2) 0.443(3) 0.602(4) 0.083(8) Uiso 1 d D . .
HW2B H 0.0414(17) 0.413(4) 0.549(4) 0.083(8) Uiso 1 d D . .
OW3 O 0.51797(12) 0.3205(2) 0.5083(2) 0.0683(6) Uani 1 d D . .
HW3B H 0.5673(18) 0.342(4) 0.543(4) 0.089 Uiso 1 d D . .
HW3A H 0.4874(19) 0.365(3) 0.556(4) 0.089 Uiso 1 d D . .
H11A H 0.3477(14) 0.287(2) 0.482(3) 0.041(7) Uiso 1 d . . .
H11B H 0.3684(13) 0.231(2) 0.622(2) 0.032(6) Uiso 1 d . . .
H12A H 0.2816(14) 0.124(2) 0.638(2) 0.035(6) Uiso 1 d . . .
H12B H 0.2360(15) 0.107(3) 0.510(3) 0.048(8) Uiso 1 d . . .
H13A H 0.2448(14) 0.376(2) 0.385(3) 0.049(8) Uiso 1 d . . .
H13B H 0.2060(14) 0.261(3) 0.366(3) 0.043(7) Uiso 1 d . . .
H21A H 0.3946(15) 0.439(3) 1.038(3) 0.052(8) Uiso 1 d . . .
H21B H 0.4040(17) 0.486(3) 0.900(3) 0.060(9) Uiso 1 d . . .
H22A H 0.3343(18) 0.643(3) 0.831(3) 0.064(10) Uiso 1 d . . .
H22B H 0.3124(14) 0.668(2) 0.958(3) 0.040(7) Uiso 1 d . . .
H23A H 0.2662(16) 0.557(3) 1.068(3) 0.062(9) Uiso 1 d . . .
H23B H 0.2898(15) 0.431(3) 1.084(3) 0.050(8) Uiso 1 d . . .
H41A H 0.1105(16) -0.191(3) 1.394(3) 0.052(8) Uiso 1 d . . .
H41B H 0.1123(15) -0.214(2) 1.249(3) 0.046(7) Uiso 1 d . . .
H42A H 0.1863(14) -0.361(2) 1.270(3) 0.042(7) Uiso 1 d . . .
H42B H 0.2114(13) -0.381(2) 1.428(2) 0.032(6) Uiso 1 d . . .
H43A H 0.2401(17) -0.253(3) 1.572(3) 0.062(9) Uiso 1 d . . .
H43B H 0.2117(14) -0.123(2) 1.539(2) 0.041(7) Uiso 1 d . . .
H33A H 0.2752(17) -0.068(3) 0.891(3) 0.069(10) Uiso 1 d D . .
H33B H 0.3088(13) 0.066(2) 0.922(2) 0.034(6) Uiso 1 d . . .
H31B H 0.1362(14) 0.033(2) 1.010(2) 0.036(6) Uiso 1 d . . .
H31A H 0.1564(17) -0.001(3) 0.886(3) 0.063(9) Uiso 1 d . . .
H32B H 0.2530(14) 0.188(3) 1.020(3) 0.046(7) Uiso 1 d . . .
H32A H 0.2019(14) 0.165(2) 1.106(2) 0.034(6) Uiso 1 d . . .
H71B H 0.418(2) 0.532(4) 0.335(4) 0.081(11) Uiso 1 d . . .
H71A H 0.491(2) 0.464(3) 0.375(4) 0.077(11) Uiso 1 d . . .
H72A H 0.4211(18) 0.699(3) 0.210(3) 0.064(10) Uiso 1 d D . .
H72B H 0.4811(13) 0.718(2) 0.142(2) 0.031(6) Uiso 1 d . . .
H73A H 0.5626(15) 0.586(3) 0.168(3) 0.044(8) Uiso 1 d . . .
H73B H 0.582(2) 0.482(4) 0.260(4) 0.101(14) Uiso 1 d . . .
H61A H -0.0646(16) 0.056(3) 0.885(3) 0.045(8) Uiso 1 d D . .
H61B H -0.0403(17) 0.157(3) 0.962(3) 0.063(10) Uiso 1 d . . .
H62A H 0.0558(16) 0.263(3) 0.942(3) 0.054(8) Uiso 1 d D . .
H62B H 0.0812(18) 0.249(3) 0.821(4) 0.081(12) Uiso 1 d D . .
H63B H -0.0231(15) 0.030(3) 0.698(3) 0.048(8) Uiso 1 d D . .
H63A H 0.0460(15) 0.081(3) 0.701(3) 0.042(7) 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
Zr1 O26B 2.1033(13) . ?
Zr1 O24B 2.1207(14) . ?
Zr1 O14B 2.1536(14) . ?
Zr1 O25B 2.1576(14) . ?
Zr1 O16B 2.1593(15) . ?
Zr1 O15B 2.1980(14) . ?
Zr1 N2 2.4799(17) . ?
Zr1 N1 2.4871(15) . ?
Zr2 O36B 2.0944(15) . ?
Zr2 O34B 2.1240(15) . ?
Zr2 O46B 2.1474(14) . ?
Zr2 O44B 2.1520(14) . ?
Zr2 O35B 2.1848(16) . ?
Zr2 O45B 2.1955(15) . ?
Zr2 N4 2.4561(16) . ?
Zr2 N3 2.4582(16) . ?
N1 C13 1.481(2) . ?
N1 C12 1.483(2) . ?
N1 C11 1.483(2) . ?
N2 C22 1.478(3) . ?
N2 C21 1.482(3) . ?
N2 C23 1.488(3) . ?
N4 C41 1.476(3) . ?
N4 C43 1.480(3) . ?
N4 C42 1.482(2) . ?
N3 C31 1.479(3) . ?
N3 C32 1.482(2) . ?
N3 C33 1.495(3) . ?
N51 C50 1.472(4) . ?
N51 H51A 0.98(4) . ?
N51 H51B 0.89(3) . ?
N51 H51C 1.10(5) . ?
N61 C60 1.321(3) . ?
N61 H61A 0.82(3) . ?
N61 H61B 0.84(3) . ?
N62 C60 1.317(3) . ?
N62 H62A 0.90(3) . ?
N62 H62B 0.83(3) . ?
N63 C60 1.320(3) . ?
N63 H63B 0.83(3) . ?
N63 H63A 0.80(3) . ?
N71 C70 1.323(4) . ?
N71 H71B 0.93(4) . ?
N71 H71A 0.89(4) . ?
N72 C70 1.318(3) . ?
N72 H72A 0.85(3) . ?
N72 H72B 0.87(3) . ?
N73 C70 1.320(3) . ?
N73 H73A 0.80(3) . ?
N73 H73B 0.97(4) . ?
N81 C80 1.467(6) . ?
N81 H81A 0.87(4) . ?
N81 H81B 1.06(2) . ?
N81 H81C 1.05(4) . ?
C11 C14 1.520(3) . ?
C11 H11A 0.88(3) . ?
C11 H11B 1.06(2) . ?
C12 C15 1.512(3) . ?
C12 H12A 0.93(3) . ?
C12 H12B 0.91(3) . ?
C13 C16 1.514(3) . ?
C13 H13A 1.01(3) . ?
C13 H13B 0.90(3) . ?
C14 O14A 1.224(2) . ?
C14 O14B 1.277(2) . ?
C15 O15A 1.228(3) . ?
C15 O15B 1.282(2) . ?
C16 O16A 1.229(2) . ?
C16 O16B 1.278(2) . ?
C21 C24 1.519(3) . ?
C21 H21A 0.94(3) . ?
C21 H21B 1.00(3) . ?
C22 C25 1.509(3) . ?
C22 H22A 0.90(4) . ?
C22 H22B 0.86(3) . ?
C23 C26 1.505(4) . ?
C23 H23A 0.92(4) . ?
C23 H23B 0.94(3) . ?
C24 O24A 1.220(3) . ?
C24 O24B 1.300(2) . ?
C25 O25A 1.229(2) . ?
C25 O25B 1.281(2) . ?
C26 O26A 1.216(3) . ?
C26 O26B 1.289(3) . ?
C41 C44 1.513(3) . ?
C41 H41A 0.92(3) . ?
C41 H41B 1.04(3) . ?
C42 C45 1.512(3) . ?
C42 H42A 1.02(3) . ?
C42 H42B 0.98(3) . ?
C43 C46 1.518(3) . ?
C43 H43A 1.04(3) . ?
C43 H43B 0.93(3) . ?
C44 O44A 1.219(3) . ?
C44 O44B 1.298(3) . ?
C45 O45A 1.219(3) . ?
C45 O45B 1.289(2) . ?
C46 O46A 1.212(3) . ?
C46 O46B 1.292(3) . ?
C31 C34 1.521(3) . ?
C31 H31B 1.00(3) . ?
C31 H31A 1.01(3) . ?
C32 C35 1.518(3) . ?
C32 H32B 0.88(3) . ?
C32 H32A 0.97(3) . ?
C33 C36 1.512(3) . ?
C33 H33A 1.09(3) . ?
C33 H33B 1.02(3) . ?
C34 O34A 1.221(3) . ?
C34 O34B 1.300(3) . ?
C35 O35A 1.214(2) . ?
C35 O35B 1.293(2) . ?
C36 O36A 1.199(3) . ?
C36 O36B 1.298(3) . ?
C50 H50A 1.04(4) . ?
C50 H50B 0.99(4) . ?
C50 H50C 1.08(2) . ?
C80 H80C 0.97(3) . ?
C80 H80A 1.00(4) . ?
C80 H80B 1.05(3) . ?
OW1 HW1A 0.88(4) . ?
OW1 HW1B 0.84(3) . ?
OW2 HW2A 0.85(4) . ?
OW2 HW2B 0.80(3) . ?
OW3 HW3B 0.96(3) . ?
OW3 HW3A 1.00(3) . ?
