#------------------------------------------------------------------------------
#$Date: 2018-06-14 06:45:12 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/04/2000423.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_2000423
loop_
_publ_author_name
'van Koningsbruggen, P. J.'
'Haasnoot, J. G.'
'de Graaff, R. A. G.'
'Reedijk, J.'
'Slingerland, S.'
_publ_section_title
;Structure of
 bis[μ-4-amino-3,5-bis(aminomethyl)-1,2,4-triazole-N',N¹,N²,N'']-bis[diaquacopper(II)]
 bis(sulfate) tetrahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1923
_journal_page_last               1926
_journal_paper_doi               10.1107/S0108270192002634
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C8 H36 Cu2 N12 O16 S2'
_chemical_formula_weight         373.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.50(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.009(8)
_cell_length_b                   11.273(4)
_cell_length_c                   13.144(7)
_cell_volume                     2739(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.788
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_F_000             1451.31
_cod_data_source_file            li0125.cif
_cod_data_source_block           li0125a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09
;
_cod_original_cell_volume        2738.8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2000423
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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
_atom_site_attached_hydrogens
Cu -.09110(10) .0953(2) .0024(2) 0
N1 -.0698(5) -.0743(8) .0031(8) 0
N2 -.0089(6) -.1368(9) -.0006(9) 0
C3 -.0242(7) -.2484(12) .0 0
N4 -.0945(6) -.2586(9) .0069(10) 0
N41 -.1368(5) -.3598(10) .0098(9) 0
C5 -.1197(7) -.1457(12) .0052(11) 0
C31 .0332(7) -.3371(12) -.0065(11) 0
N31 .1034(5) -.2761(8) .0018(9) 2
C51 -.1938(6) -.0976(12) .0074(11) 0
N51 -.1925(5) .0323(10) -.0018(9) 2
O1 -.0728(4) .1008(9) .2045(7) 2
O2 -.1250(5) .0968(9) -.2036(8) 2
O3 -.2638(5) .1503(8) .1514(8) 2
O4 -.4280(6) .1931(11) .2567(9) 2
S(1) -.3437(2) .0954(4) .7571(3) 0
O(1) -.3890(5) .0235(9) .6740(8) 0
O(2) -.2702(5) .0600(10) .7655(11) 0
O(3) -.3617(7) .0736(10) .8558(8) 0
O(4) -.3520(6) .2173(9) .7291(9) 0
H(N411) -.1185(5) -.3973(10) .0533(9) 0
H(N412) -.0996(5) -.4164(10) -.0184(9) 0
H(C311) .0228(7) -.3959(12) -.0591(11) 0
H(C312) .0042(7) -.3641(12) .0520(11) 0
H(C511) -.1947(6) -.1213(12) .0521(11) 0
H(C512) -.2246(6) -.1284(12) -.0712(11) 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Cu N51 81.5(4)
N1 Cu O1 92.3(4)
N1 Cu O2 90.7(4)
N1 Cu N2 91.9(4)
N1 Cu N31 174.2(4)
N51 Cu O1 86.3(4)
N51 Cu O2 88.4(4)
N51 Cu N2 173.1(4)
N51 Cu N31 104.1(4)
O1 Cu O2 173.4(3)
O1 Cu N2 96.2(4)
O1 Cu N31 89.5(4)
O2 Cu N2 89.5(4)
O2 Cu N31 88.1(4)
N2 Cu N31 82.3(4)
Cu N1 N2 132.9(8)
Cu N1 C5 118.3(9)
Cu N2 N1 135.1(8)
Cu N2 C3 116.8(9)
H(N411) N41 H(N412) 72.36
H(C511) C51 H(C512) 126.18
Cu N31 C31 111.4(7)
Cu N51 C51 112.2(7)
N2 N1 C5 109.0(10)
N1 N2 C3 108.0(10)
N2 C3 N4 108.0(10)
N2 C3 C31 119.0(10)
N4 C3 C31 133.0(10)
C3 N4 C5 105.0(10)
N41 N4 C5 124.0(10)
N41 N4 C3 130.0(10)
N1 C5 N4 110.0(10)
N1 C5 C51 119.0(10)
N4 C5 C51 131.0(10)
N31 C31 C3 110.0(10)
N51 C51 C5 109.0(10)
H(C311) C31 H(C312) 105.52
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu N1 1.954(9)
Cu N51 2.040(10)
Cu O1 2.600(10)
Cu O2 2.630(10)
Cu N2 1.960(10)
Cu N31 2.052(9)
N1 N2 1.370(10)
N2 C3 1.290(10)
C3 N4 1.370(10)
N4 N41 1.400(10)
N41 H(N411) 0.7312
C31 H(C311) 0.9449
C51 H(C511) 0.6494
N4 C5 1.360(10)
C5 N1 1.250(10)
C3 C31 1.50(2)
C31 N31 1.480(10)
C5 C51 1.520(10)
C51 N51 1.47(2)
S(1) O(1) 1.470(10)
S(1) O(2) 1.430(10)
S(1) O(3) 1.440(10)
S(1) O(4) 1.420(10)
N41 H(N412) 1.0798
C31 H(C312) 1.0889
C51 H(C512) 1.1166
