#------------------------------------------------------------------------------
#$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $
#$Revision: 665 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000588.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_2000588
loop_
_publ_author_name
'Driessen, W. L.'
'Haanstra, W. G.'
'Reedijk, J.'
_publ_section_title
;
Structure of the dinuclear copper(II) compound of
N,N,N',N'-tetrakis[2-(3,5-dimethyl-1-pyrazolyl)ethyl]-1,2-ethylenediamine
(tped), [Cu~2~(tped)(H~2~O)~2~(NO~3~)~2~](NO~3~)~2~.2CH~3~OH
;
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 1585
_journal_page_last 1587
_journal_volume 48
_journal_year 1992
_chemical_formula_sum 'C16 H30 Cu1 N7 O8'
_chemical_formula_weight 512
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 111.92(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.683(4)
_cell_length_b 10.374(2)
_cell_length_c 19.229(4)
_cell_volume 2347.0
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71073
_exptl_absorpt_coefficient_mu 0.977
_exptl_crystal_density_diffrn 1.44
_exptl_crystal_F_000 1072
_[local]_cod_data_source_file li0124.cif
_[local]_cod_data_source_block li0124a
_[local]_cod_cif_authors_sg_H-M 'P 21/n'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu(1) .1724(8) .11449 .92343(5)
N(2) -.0082(2) .1252(3) .9246(2)
C(3) -.0145(3) .0711(4) .9952(2)
O(4) .2409(2) .1146(3) 1.0325(2)
O(5) .5642(3) .0022(5) .8942(3)
C(6) .5274(6) -.0174(10) .8183(4)
N(11) .1061(3) .3905(3) .8940(2)
N(12) .1944(3) .3065(3) .9217(2)
C(13) .2882(4) .3779(5) .9486(3)
C(14) .2601(4) .5067(5) .9378(3)
C(15) .1444(4) .5139(4) .9041(3)
C(16) .4035(4) .3182(5) .9867(4)
C(17) .0698(5) .6278(5) .8806(4)
C(18) -.0112(3) .3437(4) .8652(3)
C(19) -.0376(3) .2645(4) .9239(3)
N(21) .0191(3) .0095(4) .7804(2)
N(22) .1074(3) .0918(4) .8125(2)
C(23) .1457(5) .1245(5) .7589(3)
C(24) .0814(6) .0629(7) .6940(3)
C(25) .0019(6) -.0086(6) .7073(3)
C(26) .2432(5) .2135(6) .7731(4)
C(27) -.0899(6) -.0995(8) .6580(4)
C(28) -.0439(4) -.0428(5) .8237(3)
C(29) -.0936(3) .0615(4) .8575(3)
N(80) .2274(4) .3304(5) 1.1613(3)
O(81) .2792(5) .2362(5) 1.1950(3)
O(82) .1918(4) .3295(5) 1.0927(3)
O(83) .2115(3) .4224(5) 1.1956(3)
N(90) .3124(3) -.0878(4) .9255(2)
O(91) .2159(2) -.0781(3) .9314(2)
O(92) .3533(3) -.1914(3) .9237(3)
O(93) .3622(3) .0144(3) .9222(2)
H(31) .0472 .1193 1.0430
H(32) -.0916 .0845 .9926
H(41) .2327 .1724 1.0537
H(42) .2961 .0959 1.0559
H(5) .4858 -.0078 .9053
H(61) .4795 .0381 .7966
H(62) .5957 -.0279 .8015
H(63) .4893 -.0978 .8051
H(14) .3036 .6017 .9447
H(161) .4678 .3887 1.0061
H(162) .4081 .2532 .9505
H(163) .4580 .3554 .9605
H(171) .0212 .6222 .9072
H(172) .1239 .7050 .8928
H(173) .0049 .6281 .8368
H(181) -.0613 .4156 .8524
H(182) -.0180 .3000 .8181
H(191) -.1159 .2743 .9147
H(192) .0097 .2988 .9739
H(24) .0887 .0685 .6453
H(261) .2420 .2364 .7255
H(262) .3030 .1836 .8060
H(263) .2143 .2912 .7610
H(271) -.0786 -.0862 .6191
H(272) -.1678 -.0726 .6495
H(273) -.0619 -.1864 .6944
H(281) -.0989 -.1004 .7931
H(282) .0116 -.0936 .8693
H(291) -.1565 .0274 .8701
H(292) -.1264 .1226 .8203
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu(1) N(2) 2.303(3)
Cu(1) O(4) 1.947(3)
Cu(1) N(12) 2.013(3)
Cu(1) N(22) 1.993(4)
Cu(1) O(91) 2.063(3)
N(2) C(3) 1.498(5)
N(2) C(19) 1.491(5)
N(2) C(29) 1.494(5)
O(5) C(6) 1.371(8)
N(11) N(12) 1.362(5)
N(11) C(15) 1.357(5)
N(11) C(18) 1.463(5)
N(12) C(13) 1.331(5)
C(13) C(14) 1.379(6)
C(13) C(16) 1.502(6)
C(14) C(15) 1.366(6)
C(15) C(17) 1.475(6)
C(18) C(19) 1.531(6)
N(21) N(22) 1.360(5)
N(21) C(25) 1.352(6)
N(21) C(28) 1.457(6)
N(22) C(23) 1.338(6)
C(23) C(24) 1.368(8)
C(23) C(26) 1.484(7)
C(24) C(25) 1.352(8)
C(25) C(27) 1.522(8)
C(28) C(29) 1.516(6)
N(80) O(81) 1.220(6)
N(80) O(82) 1.225(6)
N(80) O(83) 1.218(6)
N(90) O(91) 1.274(5)
N(90) O(92) 1.200(5)
N(90) O(93) 1.249(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(2) Cu(1) O(4) 91.90(10)
N(2) Cu(1) N(12) 95.50(10)
N(2) Cu(1) N(22) 90.00(10)
N(2) Cu(1) O(91) 106.60(10)
O(4) Cu(1) N(12) 90.50(10)
O(4) Cu(1) N(22) 173.10(10)
O(4) Cu(1) O(91) 85.50(10)
N(12) Cu(1) N(22) 95.90(10)
N(12) Cu(1) O(91) 157.60(10)
N(22) Cu(1) O(91) 87.60(10)
Cu(1) N(2) C(3) 112.4(2)
Cu(1) N(2) C(19) 107.0(2)
Cu(1) N(2) C(29) 111.9(2)
Cu(1) N(12) N(11) 122.8(3)
Cu(1) N(12) C(13) 130.8(3)
Cu(1) N(22) N(21) 120.1(3)
Cu(1) N(22) C(23) 132.1(3)
Cu(1) O(91) N(90) 108.0(3)
C(3) N(2) C(19) 105.9(3)
C(3) N(2) C(29) 110.4(3)
C(19) N(2) C(29) 108.8(3)
N(12) N(11) C(15) 110.4(3)
N(12) N(11) C(18) 120.5(3)
C(15) N(11) C(18) 128.8(4)
N(11) N(12) C(13) 106.4(3)
N(12) C(13) C(14) 109.7(4)
Cu(1) O(4) H(41) 119.2
Cu(1) O(4) H(42) 128.7
N(12) C(13) C(16) 121.7(4)
C(14) C(13) C(16) 128.5(4)
C(13) C(14) C(15) 107.2(4)
N(11) C(15) C(14) 106.3(4)
N(11) C(15) C(17) 123.8(4)
C(14) C(15) C(17) 129.9(4)
N(11) C(18) C(19) 111.8(3)
N(2) C(19) C(18) 113.8(3)
N(22) N(21) C(25) 110.1(4)
N(22) N(21) C(28) 120.6(4)
C(25) N(21) C(28) 129.2(4)
N(21) N(22) C(23) 106.5(4)
N(22) C(23) C(24) 108.7(5)
N(22) C(23) C(26) 122.2(5)
C(24) C(23) C(26) 129.1(5)
C(23) C(24) C(25) 108.4(5)
N(21) C(25) C(24) 106.2(5)
N(21) C(25) C(27) 121.4(6)
C(24) C(25) C(27) 132.3(5)
N(21) C(28) C(29) 112.6(4)
N(2) C(29) C(28) 113.8(3)
O(81) N(80) O(82) 118.3(5)
O(81) N(80) O(83) 120.4(5)
O(82) N(80) O(83) 121.3(5)
O(91) N(90) O(92) 120.9(4)
O(91) N(90) O(93) 117.3(4)
O(92) N(90) O(93) 121.8(4)
H(41) O(4) H(42) 100.3
C(6) O(5) H(5) 102.7