#------------------------------------------------------------------------------
#$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $
#$Revision: 665 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000424.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000424
loop_
_publ_author_name
'Zhu, S.'
'Luo, Q.'
'Shen, M.'
'Huang, L.'
_publ_section_title
;
 Structure of the hydrogen-bond-rich dinickel(II) complex of
 <i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-tetrakis(2-aminoethyl)-1,1,2,2-ethanetetraamide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1926
_journal_page_last               1929
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C14 H26 N8 Ni2 O4,6(H2 O1)'
_chemical_formula_sum            'C14 H38 N8 Ni2 O10'
_chemical_formula_weight         595.93
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.18(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.363(3)
_cell_length_b                   8.886(2)
_cell_length_c                   18.321(4)
_cell_volume                     1191.6
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.65
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_F_000             628
_[local]_cod_data_source_file    br0003.cif
_[local]_cod_data_source_block   br0003a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni .33129(5) .41649(4) .11954(2)
N(1) .3610(4) .4868(3) .21870(10)
N(2) .2577(4) .6136(3) .09740(10)
N(3) .4097(4) .2137(3) .13940(10)
N(4) .3148(3) .3544(3) .02170(10)
C(1) .4247(5) .6453(4) .2159(2)
C(2) .3005(5) .7232(4) .1562(2)
C(3) .5225(5) .1741(4) .0797(2)
C(4) .4125(4) .2158(4) .0081(2)
C(5) .1591(4) .6596(3) .0377(2)
C(6) .0832(4) .5391(3) -.01610(10)
C(7) .2167(4) .4173(3) -.03400(10)
O(5) .1151(3) .7958(2) .02400(10)
O(7) .2149(3) .3763(2) -.10050(10)
Ow(1) .6946(4) .3921(3) .32190(10)
Ow(2) .5482(4) .4460(3) .59790(10)
Ow(3) .5452(3) .0152(3) .26670(10)
H(1) .247(6) .480(5) .234(2)
H(2) .437(6) .439(5) .249(2)
H(3) .421(6) .697(5) .265(2)
H(4) .547(6) .647(5) .203(2)
H(5) .364(6) .820(5) .137(2)
H(6) .183(6) .762(5) .175(2)
H(7) .459(6) .195(5) .184(2)
H(8) .303(6) .160(5) .135(2)
H(9) .492(6) .227(5) -.033(2)
H(10) .320(6) .138(5) -.004(2)
H(11) .557(6) .069(5) .081(2)
H(12) .633(6) .231(5) .087(2)
H(13) .034(5) .590(4) -.062(2)
H(14) .642(6) .449(5) .344(2)
H(15) .710(6) .315(5) .348(2)
H(16) .577(6) .518(5) .582(2)
H(17) .493(6) .399(5) .566(2)
H(18) .627(6) -.035(5) .247(2)
H(19) .597(6) .021(5) .312(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni N(1) 1.912(3)
Ni N(2) 1.865(2)
Ni N(3) 1.915(3)
Ni N(4) 1.867(2)
N(2) C(5) 1.311(4)
N(4) C(7) 1.309(4)
C(1) C(2) 1.515(5)
C(5) C(6) 1.522(4)
C(5) O(5) 1.271(3)
C(6) C(7) 1.521(5)
C(7) O(7) 1.272(3)
Ow(1) H(14) 0.78(6)
Ow(1) H(15) 0.85(5)
Ow(2) H(16) 0.75(5)
Ow(2) H(17) 0.80(5)
Ow(3) H(18) 0.87(5)
Ow(3) H(19) 0.87(5)
N(1) H(1) 0.91(5)
N(1) H(2) 0.86(4)
N(3) H(7) 0.87(4)
N(3) H(8) 0.91(5)