#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100947.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_8100947
loop_
_publ_author_name
'Haussühl, Eiken'
'Giester, G.'
'Tillmanns, E.'
_publ_section_title
;
Crystal structure of bis(dimethylammonium) zirconium bis(nitrilotriacetate) 
tetrahydrate, (CH₃NH₂CH₃)₂Zr(N(CH₂COO)₃)₂ · 4H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              275
_journal_page_last               276
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '(CH3 NH2 CH3)2 Zr (N(CH2COO)3)2 (H2O)4'
_chemical_formula_sum            'C16 H36 N4 O16 Zr'
_chemical_formula_weight         631.71
_chemical_name_common
;
'bis(dimethylamine) zirconium bis(nitrilotriacetate)'  tetrahydrate
;
_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                 111.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.916(2)
_cell_length_b                   9.906(2)
_cell_length_c                   12.064(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1329.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      1.584
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8100947
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 0.054036(18) 0.30111(3) 0.267657(18) 0.02707(9) Uani 1 2 a d . . .
N1 N -0.0223(2) 0.5045(2) 0.1453(2) 0.0319(5) Uani 1 2 a d . . .
N2 N -0.0345(2) 0.1054(2) 0.3337(2) 0.0331(5) Uani 1 2 a d . . .
N30 N 0.3650(3) 0.3231(4) 0.0469(3) 0.0613(8) Uani 1 2 a d . . .
N40 N 0.6212(2) 0.8273(4) 0.4391(3) 0.0551(8) Uani 1 2 a d . . .
C11 C -0.1462(3) 0.5331(4) 0.1405(3) 0.0396(7) Uani 1 2 a d . . .
C12 C 0.0606(3) 0.6165(3) 0.2043(3) 0.0436(7) Uani 1 2 a d . . .
C13 C -0.0199(3) 0.4782(3) 0.0245(3) 0.0371(7) Uani 1 2 a d . . .
C14 C -0.1724(3) 0.4645(3) 0.2398(3) 0.0368(7) Uani 1 2 a d . . .
C15 C 0.1840(3) 0.5678(3) 0.2815(3) 0.0382(7) Uani 1 2 a d . . .
C16 C 0.0840(3) 0.3870(3) 0.0312(2) 0.0323(6) Uani 1 2 a d . . .
C21 C 0.0404(3) -0.0134(3) 0.3327(3) 0.0452(8) Uani 1 2 a d . . .
C22 C -0.1601(3) 0.0873(4) 0.2497(3) 0.0410(8) Uani 1 2 a d . . .
C23 C -0.0312(3) 0.1331(3) 0.4562(2) 0.0397(7) Uani 1 2 a d . . .
C24 C 0.1648(3) 0.0218(3) 0.3374(3) 0.0415(7) Uani 1 2 a d . . .
C25 C -0.1795(3) 0.1501(3) 0.1311(3) 0.0378(7) Uani 1 2 a d . . .
C26 C 0.0773(3) 0.2171(3) 0.5242(2) 0.0343(6) Uani 1 2 a d . . .
C31 C 0.4261(6) 0.3041(10) -0.0385(6) 0.1142(18) Uani 1 2 a d D . .
H31A H 0.459(6) 0.409(6) -0.065(6) 0.137 Uiso 1 2 a d D . .
H31B H 0.387(5) 0.245(6) -0.107(5) 0.137 Uiso 1 2 a d D . .
H31C H 0.502(6) 0.268(6) 0.001(6) 0.137 Uiso 1 2 a d D . .
C32 C 0.4262(4) 0.4144(5) 0.1462(4) 0.0872(15) Uani 1 2 a d . . .
H32A H 0.4993 0.3731 0.1974 0.105 Uiso 1 2 a calc R . .
H32B H 0.3747 0.4320 0.1901 0.105 Uiso 1 2 a calc R . .
H32C H 0.4446 0.4978 0.1159 0.105 Uiso 1 2 a calc R . .
C41 C 0.5983(5) 0.7057(7) 0.3644(5) 0.0886(15) Uani 1 2 a d D . .
H41A H 0.626(4) 0.619(5) 0.424(4) 0.106 Uiso 1 2 a d D . .
H41B H 0.656(5) 0.718(6) 0.326(5) 0.106 Uiso 1 2 a d . . .
H41C H 0.507(5) 0.714(6) 0.306(5) 0.106 Uiso 1 2 a d . . .
C42 C 0.5480(4) 0.8345(7) 0.5142(4) 0.099(2) Uani 1 2 a d . . .
H42A H 0.4644 0.8342 0.4650 0.123(10) Uiso 1 2 a calc R . .
H42B H 0.5666 0.9160 0.5602 0.123(10) Uiso 1 2 a calc R . .
H42C H 0.5652 0.7580 0.5665 0.123(10) Uiso 1 2 a calc R . .
O14A O -0.27153(19) 0.4761(3) 0.2472(2) 0.0527(6) Uani 1 2 a d . . .
O14B O -0.08560(18) 0.3924(2) 0.31230(16) 0.0358(5) Uani 1 2 a d . . .
O15A O 0.2749(2) 0.6343(3) 0.2960(2) 0.0598(7) Uani 1 2 a d . . .
O15B O 0.18432(19) 0.4549(2) 0.33505(18) 0.0422(5) Uani 1 2 a d . . .
O16A O 0.1187(2) 0.3812(2) -0.05369(18) 0.0444(5) Uani 1 2 a d . . .
O16B O 0.12871(16) 0.3159(2) 0.12533(15) 0.0393(4) Uani 1 2 a d . . .
O24A O 0.2496(2) -0.0545(3) 0.3804(3) 0.0699(8) Uani 1 2 a d . . .
O24B O 0.17259(19) 0.1347(2) 0.2858(2) 0.0431(5) Uani 1 2 a d . . .
O25A O -0.2770(2) 0.1368(3) 0.0496(2) 0.0567(6) Uani 1 2 a d . . .
O25B O -0.09159(17) 0.2208(2) 0.12206(16) 0.0360(4) Uani 1 2 a d . . .
O26A O 0.1101(2) 0.2277(2) 0.63210(18) 0.0467(5) Uani 1 2 a d . . .
O26B O 0.12749(16) 0.2802(2) 0.45949(15) 0.0403(5) Uani 1 2 a d . . .
OW1 O 0.3367(2) 0.0903(3) 0.1670(2) 0.0523(6) Uani 1 2 a d D . .
OW2 O 0.5777(3) 0.0639(3) 0.3119(3) 0.0793(8) Uani 1 2 a d D . .
OW3 O -0.3118(3) 0.3198(3) -0.1384(3) 0.0681(7) Uani 1 2 a d D . .
OW4 O -0.3076(3) 0.2953(4) 0.4094(3) 0.0690(6) Uani 1 2 a d . . .
H11A H -0.204(3) 0.495(3) 0.073(3) 0.037(8) Uiso 1 2 a d . . .
H11B H -0.149(3) 0.639(4) 0.157(3) 0.056(10) Uiso 1 2 a d . . .
H12A H 0.066(3) 0.682(4) 0.146(3) 0.054(10) Uiso 1 2 a d . . .
H12B H 0.017(5) 0.659(7) 0.261(5) 0.106(18) Uiso 1 2 a d . . .
H13A H -0.028(3) 0.553(4) -0.020(3) 0.056(10) Uiso 1 2 a d . . .
H13B H -0.099(3) 0.433(4) -0.030(3) 0.054(9) Uiso 1 2 a d . . .
H21A H 0.000(4) -0.060(5) 0.251(4) 0.066(12) Uiso 1 2 a d . . .
H21B H 0.032(3) -0.078(4) 0.381(3) 0.053(10) Uiso 1 2 a d . . .
H22A H -0.187(4) -0.017(4) 0.240(3) 0.068(11) Uiso 1 2 a d . . .
H22B H -0.217(3) 0.139(4) 0.273(3) 0.052(10) Uiso 1 2 a d . . .
H23A H -0.105(4) 0.188(5) 0.446(4) 0.070(12) Uiso 1 2 a d . . .
H23B H -0.023(3) 0.033(4) 0.500(3) 0.055(9) Uiso 1 2 a d . . .
H30A H 0.274(4) 0.365(5) -0.001(4) 0.088(14) Uiso 1 2 a d . . .
H30B H 0.362(5) 0.239(6) 0.084(5) 0.105(17) Uiso 1 2 a d . . .
H40A H 0.602(4) 0.906(5) 0.391(4) 0.078(14) Uiso 1 2 a d . . .
H40B H 0.691(4) 0.823(5) 0.481(4) 0.079(12) Uiso 1 2 a d . . .
HW1A H 0.437(4) 0.081(7) 0.224(4) 0.126 Uiso 1 2 a d D . .
HW1B H 0.313(5) 0.009(6) 0.152(5) 0.126 Uiso 1 2 a d D . .
HW2A H 0.626(5) 0.156(5) 0.349(5) 0.129(14) Uiso 1 2 a d D . .
HW2B H 0.538(5) 0.049(6) 0.370(5) 0.129(14) Uiso 1 2 a d D . .
HW3A H -0.288(5) 0.266(7) -0.066(6) 0.12(2) Uiso 1 2 a d . . .
HW3B H -0.283(4) 0.280(6) -0.176(4) 0.095(16) Uiso 1 2 a d D . .
HW4A H -0.284(4) 0.335(5) 0.470(4) 0.085(11) Uiso 1 2 a d . . .
HW4B H -0.278(4) 0.356(5) 0.374(4) 0.085(11) Uiso 1 2 a 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 O15B 2.118(2) . ?
Zr1 O14B 2.126(2) . ?
Zr1 O24B 2.131(2) . ?
Zr1 O25B 2.132(2) . ?
Zr1 O26B 2.1707(18) . ?
Zr1 O16B 2.2038(17) . ?
Zr1 N1 2.470(2) . ?
Zr1 N2 2.472(2) . ?
N1 C11 1.484(4) . ?
N1 C12 1.486(4) . ?
N1 C13 1.491(4) . ?
N2 C21 1.479(4) . ?
N2 C22 1.488(4) . ?
N2 C23 1.489(4) . ?
N30 C32 1.469(6) . ?
N30 C31 1.471(6) . ?
N30 H30A 1.11(5) . ?
N30 H30B 0.96(6) . ?
N40 C42 1.466(5) . ?
N40 C41 1.470(7) . ?
N40 H40A 0.95(5) . ?
N40 H40B 0.81(4) . ?
C11 C14 1.504(5) . ?
C11 H11A 0.94(3) . ?
C11 H11B 1.07(4) . ?
C12 C15 1.510(4) . ?
C12 H12A 0.97(4) . ?
C12 H12B 1.08(6) . ?
C13 C16 1.511(4) . ?
C13 H13A 0.90(4) . ?
C13 H13B 1.03(4) . ?
C14 O14A 1.221(4) . ?
C14 O14B 1.303(4) . ?
C15 O15A 1.225(4) . ?
C15 O15B 1.292(4) . ?
C16 O16A 1.236(3) . ?
C16 O16B 1.279(3) . ?
C21 C24 1.504(5) . ?
C21 H21A 1.04(4) . ?
C21 H21B 0.89(4) . ?
C22 C25 1.500(5) . ?
C22 H22A 1.08(4) . ?
C22 H22B 0.97(4) . ?
C23 C26 1.508(4) . ?
C23 H23A 1.00(4) . ?
C23 H23B 1.11(4) . ?
C24 O24A 1.219(4) . ?
C24 O24B 1.300(4) . ?
C25 O25A 1.231(4) . ?
C25 O25B 1.297(4) . ?
C26 O26A 1.222(3) . ?
C26 O26B 1.301(3) . ?
C31 H31A 1.19(6) . ?
C31 H31B 0.98(5) . ?
C31 H31C 0.93(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C41 H41A 1.09(4) . ?
C41 H41B 0.96(6) . ?
C41 H41C 1.07(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
OW1 HW1A 1.15(4) . ?
OW1 HW1B 0.85(6) . ?
OW2 HW2A 1.09(4) . ?
OW2 HW2B 0.99(4) . ?
OW3 HW3A 0.97(7) . ?
OW3 HW3B 0.77(5) . ?
OW4 HW4A 0.79(5) . ?
OW4 HW4B 0.88(5) . ?
