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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100763.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_8100763
loop_
_publ_author_name
'Haussühl, Eiken'
'Haussühl, Siegfried'
'Tillmanns, E.'
_publ_section_title
;
Crystal structure of bis(aminoguanidinium) bis(nitrilotriacetato)zirconate, 
[(NH₂)₂CNHNH₂]₂Zr[N(CH₂COO)₃]₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              531
_journal_page_last               532
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '((NH2)2 CNH NH2)2 Zr(N(CH2 COO)3)2 '
_chemical_formula_sum            'C14 H26 N10 O12 Zr'
_chemical_formula_weight         617.67
_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                 92.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.995(2)
_cell_length_b                   10.554(2)
_cell_length_c                   11.196(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1179.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.739
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8100763
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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.462780(9) 0.500000(10) 0.249355(8) 0.01748(3) Uani 1 2 a d . . .
N1 N 0.59807(11) 0.34376(11) 0.36686(10) 0.0215(2) Uani 1 2 a d . . .
N2 N 0.52507(11) 0.68526(11) 0.12930(9) 0.0215(2) Uani 1 2 a d . . .
N31 N -0.07238(16) 0.5957(2) 0.55628(17) 0.0543(5) Uani 1 2 a d . . .
N32 N 0.0974(3) 0.5954(3) 0.4286(2) 0.0776(7) Uani 1 2 a d D . .
N33 N 0.12993(15) 0.5085(2) 0.61566(17) 0.0532(4) Uani 1 2 a d D . .
N34 N 0.0769(2) 0.4772(2) 0.72572(18) 0.0587(5) Uani 1 2 a d . . .
N41 N -0.15948(17) 0.55879(18) -0.07804(19) 0.0483(4) Uani 1 2 a d . . .
N42 N -0.0885(2) 0.7502(3) -0.1452(3) 0.0875(10) Uani 1 2 a d D . .
N43 N 0.03032(18) 0.6517(2) 0.0034(2) 0.0646(6) Uani 1 2 a d D . .
N44 N 0.0587(3) 0.5449(3) 0.0705(4) 0.1101(15) Uani 1 2 a d D . .
C3 C 0.05161(18) 0.56660(19) 0.53282(17) 0.0426(4) Uani 1 2 a d . . .
C4 C -0.07240(16) 0.65208(17) -0.07431(18) 0.0415(4) Uani 1 2 a d . . .
C11 C 0.73603(15) 0.34956(16) 0.32516(15) 0.0294(3) Uani 1 2 a d . . .
C12 C 0.59014(15) 0.37636(14) 0.49468(12) 0.0273(3) Uani 1 2 a d . . .
C13 C 0.54125(15) 0.21583(13) 0.34408(14) 0.0287(3) Uani 1 2 a d . . .
C14 C 0.73189(14) 0.37912(13) 0.19218(13) 0.0268(3) Uani 1 2 a d . . .
C15 C 0.44998(15) 0.42430(12) 0.51724(12) 0.0243(2) Uani 1 2 a d . . .
C16 C 0.39681(15) 0.21849(13) 0.29594(13) 0.0285(3) Uani 1 2 a d . . .
C21 C 0.66575(14) 0.72054(14) 0.16305(13) 0.0285(3) Uani 1 2 a d . . .
C22 C 0.50805(15) 0.64875(14) 0.00140(12) 0.0262(3) Uani 1 2 a d . . .
C23 C 0.43199(16) 0.79064(13) 0.15521(13) 0.0271(3) Uani 1 2 a d . . .
C24 C 0.70467(16) 0.67586(14) 0.28860(14) 0.0275(3) Uani 1 2 a d . . .
C25 C 0.38742(14) 0.56277(13) -0.01714(11) 0.0254(2) Uani 1 2 a d . . .
C26 C 0.30270(15) 0.74420(13) 0.20400(13) 0.0278(3) Uani 1 2 a d . . .
O14A O 0.82933(12) 0.35978(14) 0.13312(12) 0.0465(3) Uani 1 2 a d . . .
O14B O 0.62181(10) 0.42814(10) 0.14845(9) 0.02615(19) Uani 1 2 a d . . .
O15A O 0.40084(12) 0.41128(11) 0.61420(9) 0.0346(2) Uani 1 2 a d . . .
O15B O 0.39189(10) 0.48534(12) 0.42872(8) 0.0292(2) Uani 1 2 a d . . .
O16A O 0.32654(14) 0.12445(13) 0.30329(13) 0.0481(3) Uani 1 2 a d . . .
O16B O 0.35971(11) 0.32104(10) 0.24077(10) 0.0302(2) Uani 1 2 a d . . .
O24A O 0.81615(13) 0.70169(13) 0.33336(13) 0.0426(3) Uani 1 2 a d . . .
O24B O 0.61738(11) 0.60829(10) 0.34058(9) 0.0281(2) Uani 1 2 a d . . .
O25A O 0.32440(13) 0.55977(13) -0.11388(10) 0.0416(3) Uani 1 2 a d . . .
O25B O 0.36132(9) 0.49284(14) 0.07308(8) 0.02991(19) Uani 1 2 a d . . .
O26A O 0.19873(14) 0.80283(14) 0.18867(15) 0.0525(4) Uani 1 2 a d . . .
O26B O 0.31376(11) 0.64091(10) 0.26685(10) 0.0316(2) Uani 1 2 a d . . .
H11A H 0.787(3) 0.276(2) 0.343(2) 0.042(6) Uiso 1 2 a d . . .
H11B H 0.784(2) 0.424(2) 0.3737(18) 0.038(5) Uiso 1 2 a d . . .
H12A H 0.6499(19) 0.4504(19) 0.5149(17) 0.033(5) Uiso 1 2 a d . . .
H12B H 0.614(2) 0.304(2) 0.5447(19) 0.041(5) Uiso 1 2 a d . . .
H13A H 0.5890(19) 0.1741(19) 0.2880(17) 0.028(4) Uiso 1 2 a d . . .
H13B H 0.553(2) 0.162(2) 0.414(2) 0.040(5) Uiso 1 2 a d . . .
H21A H 0.6826(19) 0.8141(19) 0.1551(17) 0.031(5) Uiso 1 2 a d . . .
H21B H 0.727(2) 0.679(2) 0.1065(19) 0.040(5) Uiso 1 2 a d . . .
H22A H 0.5850(19) 0.5974(19) -0.0178(17) 0.030(4) Uiso 1 2 a d . . .
H22B H 0.5035(17) 0.7267(18) -0.0504(16) 0.027(4) Uiso 1 2 a d . . .
H23A H 0.4139(19) 0.843(2) 0.0853(17) 0.032(5) Uiso 1 2 a d . . .
H23B H 0.4713(19) 0.841(2) 0.2136(19) 0.037(5) Uiso 1 2 a d . . .
H31A H -0.090(3) 0.587(3) 0.632(2) 0.061(7) Uiso 1 2 a d . . .
H31B H -0.118(2) 0.631(3) 0.501(2) 0.055(7) Uiso 1 2 a d . . .
H32A H 0.054(2) 0.638(2) 0.384(2) 0.043(7) Uiso 1 2 a d . . .
H32B H 0.179(3) 0.584(3) 0.410(3) 0.082(9) Uiso 1 2 a d D . .
H33A H 0.201(3) 0.479(3) 0.600(3) 0.080(9) Uiso 1 2 a d D . .
H34A H 0.077(3) 0.385(3) 0.724(3) 0.083(9) Uiso 1 2 a d . . .
H34B H 0.143(3) 0.516(4) 0.780(3) 0.080(8) Uiso 1 2 a d . . .
H41A H -0.1339(19) 0.491(3) -0.0403(17) 0.033(5) Uiso 1 2 a d . . .
H41B H -0.208(3) 0.558(3) -0.146(3) 0.065(8) Uiso 1 2 a d . . .
H42A H -0.154(3) 0.765(3) -0.187(3) 0.085 Uiso 1 2 a d . . .
H42B H -0.028(3) 0.799(3) -0.158(3) 0.083(10) Uiso 1 2 a d D . .
H43A H 0.076(3) 0.708(3) 0.009(3) 0.083(10) Uiso 1 2 a d D . .
H44A H 0.011(4) 0.568(4) 0.122(3) 0.095(14) Uiso 1 2 a d D . .
H44B H 0.134(4) 0.529(4) 0.065(3) 0.109(13) Uiso 1 2 a 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 2.1210(10) . ?
Zr1 O14B 2.1361(11) . ?
Zr1 O24B 2.1388(11) . ?
Zr1 O16B 2.1512(11) . ?
Zr1 O15B 2.1691(10) . ?
Zr1 O25B 2.1732(10) . ?
Zr1 N1 2.4689(12) . ?
Zr1 N2 2.4705(12) . ?
N1 C12 1.4780(18) . ?
N1 C11 1.4796(19) . ?
N1 C13 1.4818(18) . ?
N2 C22 1.4841(17) . ?
N2 C21 1.4846(18) . ?
N2 C23 1.4881(18) . ?
N31 C3 1.316(2) . ?
N31 H31A 0.88(3) . ?
N31 H31B 0.84(3) . ?
N32 C3 1.311(3) . ?
N32 H32A 0.79(2) . ?
N32 H32B 0.86(3) . ?
N33 C3 1.332(3) . ?
N33 N34 1.406(3) . ?
N33 H33A 0.80(3) . ?
N34 H34A 0.98(4) . ?
N34 H34B 0.97(3) . ?
N41 C4 1.313(2) . ?
N41 H41A 0.86(3) . ?
N41 H41B 0.88(3) . ?
N42 C4 1.310(3) . ?
N42 H42A 0.80(3) . ?
N42 H42B 0.81(3) . ?
N43 C4 1.311(3) . ?
N43 N44 1.376(3) . ?
N43 H43A 0.75(3) . ?
N44 H44A 0.81(4) . ?
N44 H44B 0.78(3) . ?
C11 C14 1.520(2) . ?
C11 H11A 0.94(3) . ?
C11 H11B 1.06(2) . ?
C12 C15 1.523(2) . ?
C12 H12A 1.00(2) . ?
C12 H12B 0.97(2) . ?
C13 C16 1.515(2) . ?
C13 H13A 0.92(2) . ?
C13 H13B 0.97(2) . ?
C14 O14A 1.2222(18) . ?
C14 O14B 1.2893(17) . ?
C15 O15A 1.2221(17) . ?
C15 O15B 1.2943(17) . ?
C16 O16A 1.2211(18) . ?
C16 O16B 1.2910(18) . ?
C21 C24 1.514(2) . ?
C21 H21A 1.01(2) . ?
C21 H21B 1.00(2) . ?
C22 C25 1.515(2) . ?
C22 H22A 0.974(19) . ?
C22 H22B 1.007(19) . ?
C23 C26 1.510(2) . ?
C23 H23A 0.97(2) . ?
C23 H23B 0.92(2) . ?
C24 O24A 1.229(2) . ?
C24 O24B 1.2887(19) . ?
C25 O25A 1.2250(17) . ?
C25 O25B 1.2884(17) . ?
C26 O26A 1.2140(19) . ?
C26 O26B 1.2991(17) . ?
