#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000588.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), [Cu₂(tped)(H₂O)₂(NO₃)₂](NO₃)₂.2CH₃OH
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1585
_journal_page_last               1587
_journal_paper_doi               10.1107/S0108270192001082
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C16 H30 Cu N7 O8'
_chemical_formula_weight         512
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                     2347.1(10)
_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
_cod_data_source_file            li0124.cif
_cod_data_source_block           li0124a
_cod_original_cell_volume        2347.0
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H30 Cu1 N7 O8'
_cod_database_code               2000588
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
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_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
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)
