#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101166.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_8101166
loop_
_publ_author_name
'Haussühl, Eiken'
'Giester, Gerald'
'Tillmanns, Ekkehart'
_publ_section_title
;
Crystal structure of nickel bis(guanidinium) bis(zirconium) tetra
(nitrilotriacetate) dodecahydrate, Ni(C(NH₂)₃)₂(Zr(N(CH₂COO)
₃)₂)₂ · 12H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              101
_journal_page_last               102
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural
;
Ni (C(N H2)3)2 (Zr (N(C H2 C O O)3)2)2 (H2 O)12
;
_chemical_formula_sum            'C26 H60 N10 Ni O36 Zr2'
_chemical_formula_weight         1329.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.164(2)
_cell_length_b                   10.373(2)
_cell_length_c                   21.431(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2478.2(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      1.779(2)
_exptl_crystal_density_meas_temp 293
_refine_ls_R_factor_obs          0.0200
_refine_ls_wR_factor_obs         0.0480
_cod_depositor_comments
;
The following automatic conversions were performed:

Tag '_exptl_crystal_density_meas' value '1.779 (2) (293 K)' was
modified to '1.779(2)'. 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/n'
_cod_database_code               8101166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 -0.002707(11) 0.025659(11) 0.231282(6) 0.01530(5) Uani 1 d . . .
Ni Ni 0.0000 0.5000 0.5000 0.02222(7) Uani 1 d S . .
N1 N -0.11655(10) 0.18307(11) 0.29062(5) 0.0195(2) Uani 1 d . . .
N2 N 0.12178(10) -0.16031(11) 0.26417(5) 0.0203(2) Uani 1 d . . .
N31 N 0.1390(2) -0.76134(19) 0.06729(10) 0.0657(6) Uani 1 d . . .
N32 N 0.1311(2) -0.54428(19) 0.07707(10) 0.0593(5) Uani 1 d . . .
N33 N 0.2442(3) -0.6346(2) 0.00257(12) 0.0819(8) Uani 1 d . . .
C11 C -0.24516(13) 0.15024(14) 0.28361(7) 0.0233(3) Uani 1 d . . .
C12 C -0.07216(14) 0.17847(16) 0.35646(7) 0.0270(3) Uani 1 d . . .
C13 C -0.09608(15) 0.31338(14) 0.26433(8) 0.0272(3) Uani 1 d . . .
C14 C -0.27197(12) 0.09945(13) 0.21836(7) 0.0205(3) Uani 1 d . . .
C15 C 0.06180(14) 0.14914(14) 0.35955(7) 0.0259(3) Uani 1 d . . .
C16 C -0.04903(13) 0.31094(14) 0.19937(7) 0.0256(3) Uani 1 d . . .
C21 C 0.24843(13) -0.12287(15) 0.25877(7) 0.0251(3) Uani 1 d . . .
C22 C 0.09400(14) -0.19273(16) 0.32931(7) 0.0260(3) Uani 1 d . . .
C23 C 0.09245(14) -0.26957(14) 0.22117(7) 0.0256(3) Uani 1 d . . .
C24 C 0.26205(12) -0.03579(13) 0.20265(6) 0.0219(3) Uani 1 d . . .
C25 C -0.03188(13) -0.15124(13) 0.34291(7) 0.0234(3) Uani 1 d . . .
C26 C 0.03982(13) -0.22468(13) 0.15919(7) 0.0242(3) Uani 1 d . . .
C30 C 0.16891(18) -0.64695(19) 0.04821(9) 0.0418(4) Uani 1 d . . .
O14A O -0.37307(9) 0.10910(10) 0.19422(5) 0.0282(2) Uani 1 d . . .
O14B O -0.18439(9) 0.04127(10) 0.19323(5) 0.0242(2) Uani 1 d . . .
O15A O 0.12150(11) 0.16862(14) 0.40732(6) 0.0418(3) Uani 1 d . . .
O15B O 0.10282(9) 0.09819(10) 0.30929(5) 0.0247(2) Uani 1 d . . .
O16A O -0.05780(12) 0.40798(11) 0.16677(6) 0.0409(3) Uani 1 d . . .
O16B O 0.00501(10) 0.20755(10) 0.18334(5) 0.0269(2) Uani 1 d . . .
O24A O 0.35796(9) -0.03257(12) 0.17649(5) 0.0311(2) Uani 1 d . . .
O24B O 0.17038(9) 0.03357(10) 0.18781(5) 0.0272(2) Uani 1 d . . .
O25A O -0.07126(11) -0.17382(12) 0.39449(5) 0.0363(3) Uani 1 d . . .
O25B O -0.08938(9) -0.08674(10) 0.30025(5) 0.0229(2) Uani 1 d . . .
O26A O 0.05249(13) -0.28634(12) 0.11163(6) 0.0429(3) Uani 1 d . . .
O26B O -0.02368(10) -0.12008(10) 0.16162(5) 0.0270(2) Uani 1 d . . .
OW1 O 0.16212(14) 0.07536(16) 0.94959(7) 0.0490(3) Uani 1 d . . .
OW2 O -0.34123(16) 0.65971(16) 0.50950(8) 0.0535(4) Uani 1 d . . .
OW3 O 0.28592(15) 0.11555(17) 0.55896(7) 0.0547(4) Uani 1 d . . .
OW4 O 0.10822(12) 0.50962(13) 0.57940(6) 0.0338(3) Uani 1 d . . .
OW5 O -0.15128(12) 0.49861(13) 0.55177(6) 0.0339(3) Uani 1 d . . .
OW6 O -0.00228(12) 0.29960(11) 0.49945(6) 0.0336(3) Uani 1 d . . .
H11A H -0.2984(16) 0.2196(18) 0.2932(8) 0.031(5) Uiso 1 d . . .
H11B H -0.2615(15) 0.0838(17) 0.3120(8) 0.026(4) Uiso 1 d . . .
H12A H -0.0880(16) 0.2598(19) 0.3774(8) 0.033(5) Uiso 1 d . . .
H12B H -0.1100(17) 0.1088(19) 0.3768(8) 0.033(5) Uiso 1 d . . .
H13A H -0.0412(17) 0.3597(19) 0.2894(9) 0.037(5) Uiso 1 d . . .
H13B H -0.1643(17) 0.3635(18) 0.2649(8) 0.031(5) Uiso 1 d . . .
H21A H 0.3011(17) -0.1952(19) 0.2554(9) 0.036(5) Uiso 1 d . . .
H21B H 0.2740(17) -0.0713(19) 0.2952(9) 0.033(5) Uiso 1 d . . .
H22A H 0.1029(17) -0.2833(19) 0.3373(8) 0.033(5) Uiso 1 d . . .
H22B H 0.1468(15) -0.1463(17) 0.3554(8) 0.025(4) Uiso 1 d . . .
H23A H 0.1584(17) -0.3223(19) 0.2151(9) 0.036(5) Uiso 1 d . . .
H23B H 0.0346(17) -0.3241(18) 0.2388(8) 0.033(5) Uiso 1 d . . .
H31A H 0.149(3) -0.823(3) 0.0436(16) 0.105(11) Uiso 1 d . . .
H31B H 0.096(2) -0.769(3) 0.1011(12) 0.068(8) Uiso 1 d . . .
H32A H 0.158(2) -0.475(3) 0.0680(13) 0.074(9) Uiso 1 d . . .
H32B H 0.072(2) -0.550(3) 0.1047(13) 0.076(8) Uiso 1 d . . .
H33A H 0.247(3) -0.558(3) -0.0154(14) 0.092(10) Uiso 1 d . . .
H33B H 0.259(3) -0.700(4) -0.0139(16) 0.116(13) Uiso 1 d . . .
HW1A H 0.124(2) 0.088(3) 0.9220(13) 0.074(8) Uiso 1 d . . .
HW1B H 0.141(3) -0.006(3) 0.9638(15) 0.095(11) Uiso 1 d . . .
HW2A H -0.325(3) 0.718(3) 0.4889(14) 0.093(10) Uiso 1 d . . .
HW2B H -0.384(2) 0.691(2) 0.5371(12) 0.065(8) Uiso 1 d . . .
HW3A H 0.339(3) 0.103(3) 0.5858(14) 0.092(10) Uiso 1 d . . .
HW3B H 0.220(3) 0.141(3) 0.5780(13) 0.081(9) Uiso 1 d . . .
HW4A H -0.143(2) 0.503(2) 0.5892(13) 0.062(8) Uiso 1 d . . .
HW4B H -0.200(2) 0.553(2) 0.5392(10) 0.046(6) Uiso 1 d . . .
HW5A H 0.177(2) 0.530(2) 0.5726(10) 0.046(6) Uiso 1 d . . .
HW5B H 0.107(2) 0.468(2) 0.6121(11) 0.046(6) Uiso 1 d . . .
HW6A H 0.040(2) 0.267(2) 0.4740(11) 0.051(6) Uiso 1 d . . .
HW6B H 0.0178(19) 0.261(2) 0.5353(10) 0.049(6) Uiso 1 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 2.1309(10) . ?
Zr O25B 2.1421(11) . ?
Zr O15B 2.1436(11) . ?
Zr O16B 2.1512(10) . ?
Zr O14B 2.1621(11) . ?
Zr O24B 2.1783(12) . ?
Zr N1 2.4537(12) . ?
Zr N2 2.4637(12) . ?
Ni OW4 2.0506(13) . ?
Ni OW4 2.0507(13) 3_566 ?
Ni OW5 2.0556(13) . ?
Ni OW5 2.0557(13) 3_566 ?
Ni OW6 2.0783(12) 3_566 ?
Ni OW6 2.0783(12) . ?
N1 C11 1.4771(18) . ?
N1 C12 1.4780(18) . ?
N1 C13 1.4852(18) . ?
N2 C21 1.4746(18) . ?
N2 C22 1.4804(18) . ?
N2 C23 1.4888(19) . ?
N31 C30 1.302(3) . ?
N31 H31A 0.83(3) . ?
N31 H31B 0.89(3) . ?
N32 C30 1.309(3) . ?
N32 H33A 0.81(3) . ?
N32 H33B 0.90(3) . ?
N33 C30 1.320(3) . ?
N33 H32A 0.89(3) . ?
N33 H32B 0.79(4) . ?
C11 C14 1.513(2) . ?
C11 H11A 0.960(18) . ?
C11 H11B 0.942(18) . ?
C12 C15 1.524(2) . ?
C12 H12A 0.975(19) . ?
C12 H12B 0.950(19) . ?
C13 C16 1.507(2) . ?
C13 H13A 0.93(2) . ?
C13 H13B 0.922(19) . ?
C14 O14A 1.2269(18) . ?
C14 O14B 1.2844(17) . ?
C15 O15A 1.2166(19) . ?
C15 O15B 1.2989(18) . ?
C16 O16A 1.2267(18) . ?
C16 O16B 1.2835(17) . ?
C21 C24 1.516(2) . ?
C21 H21A 0.957(19) . ?
C21 H21B 0.980(19) . ?
C22 C25 1.508(2) . ?
C22 H22A 0.960(19) . ?
C22 H22B 0.931(17) . ?
C23 C26 1.505(2) . ?
C23 H23A 0.930(19) . ?
C23 H23B 0.948(19) . ?
C24 O24A 1.2277(18) . ?
C24 O24B 1.2806(17) . ?
C25 O25A 1.2278(18) . ?
C25 O25B 1.2844(17) . ?
C26 O26A 1.2160(18) . ?
C26 O26B 1.2978(17) . ?
OW1 HW1A 0.73(3) . ?
OW1 HW1B 0.93(3) . ?
OW2 HW2A 0.78(3) . ?
OW2 HW2B 0.84(3) . ?
OW3 HW3A 0.82(3) . ?
OW3 HW3B 0.90(3) . ?
OW4 HW5A 0.81(2) . ?
OW4 HW5B 0.83(2) . ?
OW5 HW4A 0.81(3) . ?
OW5 HW4B 0.82(2) . ?
OW6 HW6A 0.81(2) . ?
OW6 HW6B 0.89(2) . ?
