#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101185.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_8101185
loop_
_publ_author_name
'Haussühl, Eiken'
'Tillmanns, Ekkehart'
_publ_section_title
;
Crystal structure of cesium guanidinium zirconium bis(nitrilotriacetate) 
hydrate, Cs(C(NH₂)₃)Zr(N(CH₂COO)₃)₂ · H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              103
_journal_page_last               104
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Cs(C(N H2)3) Zr (N(C H2 C O O)3)2 . H2 O'
_chemical_formula_sum            'C13 H20 Cs N5 O13 Zr'
_chemical_formula_weight         678.47
_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                 116.460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.017(2)
_cell_length_b                   11.206(2)
_cell_length_c                   10.461(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1051.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    '2.143 (at 298 K)'
_exptl_crystal_density_meas      2.146
_exptl_crystal_density_meas_temp 293
_refine_ls_R_factor_obs          0.0187
_refine_ls_wR_factor_obs         0.0476
_cod_depositor_comments
;
The following automatic conversions were performed:

Tag '_exptl_crystal_density_meas' value '2.146 (at 293 K)' was
modified to '2.146'. New tag '_exptl_crystal_density_meas_temp' was
created. The value of new tag set to - '293'.

Automatic conversion script
Id: cif_fix_values 3130 2015-03-20 13:55:49Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101185
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
Zr Zr 0.89793(2) 0.167519(18) 0.715631(19) 0.01771(5) Uani 1 d . . .
Cs Cs 0.402141(17) 0.059501(14) 0.423301(18) 0.03848(6) Uani 1 d . . .
N1 N 1.0683(2) 0.26919(16) 0.93790(19) 0.0200(3) Uani 1 d . . .
N2 N 0.9354(2) 0.01466(17) 0.5630(2) 0.0222(4) Uani 1 d . . .
N31 N 0.4252(4) 0.8701(3) 0.8975(4) 0.0521(7) Uani 1 d . . .
N32 N 0.5400(4) 1.0452(3) 0.9980(3) 0.0459(6) Uani 1 d . . .
N33 N 0.5676(3) 0.9671(3) 0.8113(3) 0.0430(6) Uani 1 d D . .
C11 C 1.0921(3) 0.3927(2) 0.9009(3) 0.0258(4) Uani 1 d . . .
C12 C 1.2082(3) 0.2004(2) 1.0013(3) 0.0244(4) Uani 1 d . . .
C13 C 0.9979(3) 0.2702(2) 1.0377(2) 0.0246(4) Uani 1 d . . .
C14 C 0.9524(3) 0.4379(2) 0.7766(2) 0.0241(4) Uani 1 d . . .
C15 C 1.1717(2) 0.0679(2) 0.9799(2) 0.0239(4) Uani 1 d . . .
C16 C 0.8403(3) 0.2245(2) 0.9752(3) 0.0266(4) Uani 1 d . . .
C21 C 0.8854(3) -0.1027(2) 0.5918(3) 0.0287(5) Uani 1 d . . .
C22 C 1.0956(3) 0.0135(2) 0.5989(3) 0.0272(5) Uani 1 d . . .
C23 C 0.8439(3) 0.0512(3) 0.4111(2) 0.0313(5) Uani 1 d . . .
C24 C 0.7596(3) -0.0878(2) 0.6329(2) 0.0252(4) Uani 1 d . . .
C25 C 1.1603(3) 0.1373(2) 0.6397(3) 0.0250(5) Uani 1 d . . .
C26 C 0.7233(3) 0.1422(2) 0.3905(3) 0.0272(5) Uani 1 d . . .
C30 C 0.5117(3) 0.9602(2) 0.9036(3) 0.0277(5) Uani 1 d . . .
O14A O 0.9344(2) 0.54589(17) 0.7522(2) 0.0348(4) Uani 1 d . . .
O14B O 0.8626(2) 0.35814(16) 0.69774(19) 0.0306(4) Uani 1 d . . .
O15A O 1.2566(2) -0.00542(18) 1.0606(2) 0.0398(5) Uani 1 d . . .
O15B O 1.04837(19) 0.04310(14) 0.86744(17) 0.0251(3) Uani 1 d . . .
O16A O 0.7735(3) 0.2237(2) 1.0487(2) 0.0401(5) Uani 1 d . . .
O16B O 0.7840(2) 0.18502(19) 0.8459(2) 0.0353(4) Uani 1 d . . .
O24A O 0.6848(3) -0.17253(19) 0.6358(3) 0.0436(5) Uani 1 d . . .
O24B O 0.7434(2) 0.01886(16) 0.6690(2) 0.0303(4) Uani 1 d . . .
O25A O 1.2790(2) 0.1610(2) 0.6392(2) 0.0401(4) Uani 1 d . . .
O25B O 1.0841(2) 0.21189(16) 0.67557(19) 0.0269(3) Uani 1 d . . .
O26A O 0.6181(2) 0.1555(2) 0.27327(19) 0.0413(5) Uani 1 d . . .
O26B O 0.7422(2) 0.20323(18) 0.50064(19) 0.0365(4) Uani 1 d . . .
OW1 O 0.5226(4) -0.1414(4) 0.2645(5) 0.0895(12) Uani 1 d D . .
H11A H 1.162(4) 0.396(3) 0.865(4) 0.032(8) Uiso 1 d . . .
H11B H 1.128(5) 0.448(5) 0.989(5) 0.063(12) Uiso 1 d . . .
H12A H 1.266(5) 0.219(4) 1.089(4) 0.044(10) Uiso 1 d . . .
H12B H 1.265(4) 0.211(3) 0.951(4) 0.038(9) Uiso 1 d . . .
H13A H 0.996(4) 0.349(4) 1.070(4) 0.044(10) Uiso 1 d . . .
H13B H 1.068(4) 0.227(3) 1.125(4) 0.034(9) Uiso 1 d . . .
H21A H 0.970(4) -0.140(3) 0.675(4) 0.034(8) Uiso 1 d . . .
H21B H 0.871(4) -0.159(3) 0.519(4) 0.035(8) Uiso 1 d . . .
H22A H 1.143(3) -0.036(3) 0.680(3) 0.014(6) Uiso 1 d . . .
H22B H 1.117(4) -0.015(3) 0.532(4) 0.044(10) Uiso 1 d . . .
H23A H 0.792(5) -0.015(4) 0.347(4) 0.047(10) Uiso 1 d . . .
H23B H 0.913(5) 0.085(4) 0.375(4) 0.055(11) Uiso 1 d . . .
H31A H 0.399(5) 0.815(5) 0.838(5) 0.061(13) Uiso 1 d . . .
H31B H 0.383(5) 0.873(4) 0.944(5) 0.050(12) Uiso 1 d . . .
H32A H 0.514(4) 1.030(4) 1.054(4) 0.040(10) Uiso 1 d . . .
H32B H 0.615(5) 1.090(4) 1.007(5) 0.058(13) Uiso 1 d . . .
H33A H 0.541(6) 0.913(5) 0.759(6) 0.079(12) Uiso 1 d D . .
H33B H 0.635(6) 1.019(5) 0.825(6) 0.079(12) Uiso 1 d D . .
HW1A H 0.575(7) -0.209(6) 0.279(7) 0.112(16) Uiso 1 d D . .
HW1B H 0.420(7) -0.169(7) 0.218(7) 0.112(16) 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
Zr O26B 2.1273(18) . ?
Zr O16B 2.1412(17) . ?
Zr O25B 2.1444(17) . ?
Zr O15B 2.1457(16) . ?
Zr O14B 2.1597(18) . ?
Zr O24B 2.1762(18) . ?
Zr N1 2.4659(19) . ?
Zr N2 2.4814(19) . ?
Zr Cs 4.6848(10) . ?
Cs O14A 3.041(2) 2_646 ?
Cs O24A 3.111(2) 2_656 ?
Cs O25A 3.224(2) 1_455 ?
Cs O24B 3.267(2) . ?
Cs O14B 3.2763(19) 2_646 ?
Cs OW1 3.327(4) . ?
Cs O26A 3.366(2) . ?
Cs O15A 3.481(2) 1_454 ?
Cs C14 3.497(2) 2_646 ?
Cs C26 3.508(3) . ?
Cs O26B 3.521(2) . ?
Cs C24 3.655(3) . ?
Cs HW1B 3.40(8) . ?
N1 C12 1.473(3) . ?
N1 C11 1.485(3) . ?
N1 C13 1.498(3) . ?
N2 C22 1.476(3) . ?
N2 C21 1.485(3) . ?
N2 C23 1.495(3) . ?
N31 C30 1.313(4) . ?
N31 H31A 0.83(5) . ?
N31 H31B 0.78(5) . ?
N32 C30 1.310(4) . ?
N32 H32A 0.76(4) . ?
N32 H32B 0.87(5) . ?
N33 C30 1.317(4) . ?
N33 Cs 3.781(3) 1_565 ?
N33 H33A 0.78(5) . ?
N33 H33B 0.86(5) . ?
C11 C14 1.511(3) . ?
C11 H11A 0.93(4) . ?
C11 H11B 1.03(5) . ?
C12 C15 1.522(3) . ?
C12 H12A 0.87(4) . ?
C12 H12B 0.94(4) . ?
C13 C16 1.504(3) . ?
C13 H13A 0.95(4) . ?
C13 H13B 1.00(4) . ?
C14 O14A 1.234(3) . ?
C14 O14B 1.276(3) . ?
C14 Cs 3.497(2) 2_656 ?
C15 O15A 1.213(3) . ?
C15 O15B 1.301(3) . ?
C16 O16A 1.224(3) . ?
C16 O16B 1.290(3) . ?
C21 C24 1.511(3) . ?
C21 H21A 1.00(4) . ?
C21 H21B 0.95(4) . ?
C22 C25 1.511(3) . ?
C22 H22A 0.94(3) . ?
C22 H22B 0.88(4) . ?
C23 C26 1.521(4) . ?
C23 H23A 0.97(4) . ?
C23 H23B 1.00(4) . ?
C24 O24A 1.218(3) . ?
C24 O24B 1.286(3) . ?
C25 O25A 1.220(3) . ?
C25 O25B 1.295(3) . ?
C26 O26A 1.218(3) . ?
C26 O26B 1.280(3) . ?
O14A Cs 3.041(2) 2_656 ?
O14B Cs 3.2763(19) 2_656 ?
O15A Cs 3.481(2) 1_656 ?
O24A Cs 3.111(2) 2_646 ?
O25A Cs 3.224(2) 1_655 ?
OW1 HW1A 0.90(6) . ?
OW1 HW1B 0.97(6) . ?
