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#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002032.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_2002032
loop_
_publ_author_name
'Gutiérrez, J. N.'
'Garcia, E. A.'
'Viossat, B.'
'Dung, Nguyen-Huy'
'Busnot, A.'
'Hemidy, J. F.'
_publ_section_title
;Structure of
 μ-[cystamine-N,N,N',N'-tetraacetato(4--)]-bis(5-methylimidazole)dicopper(II)
 dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              19
_journal_page_last               22
_journal_paper_doi               10.1107/S0108270192004682
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H28 Cu2 N6 O8 S2,2(H2 O1)'
_chemical_formula_sum            'C20 H32 Cu2 N6 O10 S2'
_chemical_formula_weight         707.7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.503(5)
_cell_length_b                   7.491(2)
_cell_length_c                   17.367(2)
_cell_volume                     2737.5(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.1707
_exptl_absorpt_coefficient_mu    1.767
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_F_000             1456
_cod_data_source_file            du0311.cif
_cod_data_source_block           du0311_structure_1_of_1
_cod_original_cell_volume        2737(2)
_cod_database_code               2002032
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) .12705(2) .20268(7) .36582(3) .0276
S(1) .02915(5) .4542(2) .31024(7) .0367
O(1) .11480(10) .2509(4) .6060(2) .0383
O(62) .15710(10) .3263(4) .4712(2) .0318
O(61) .2391(2) .4871(5) .5487(2) .0486
O(82) .12040(10) .0827(4) .2640(2) .0348
O(81) .1760(2) .0528(5) .1814(2) .0434
N(4) .17860(10) .3834(5) .3311(2) .0249
N(11) .0083(2) -.1422(5) .4232(2) .0343
N(13) .0812(2) .0229(5) .4037(2) .0310
C(2) .0914(2) .6066(7) .3083(3) .0387
C(3) .1387(2) .5223(6) .2757(3) .0316
C(5) .2243(2) .4623(7) .4079(7) .0309
C(6) .2062(2) .4267(6) .4825(2) .0332
C(7) .2091(2) .2731(7) .2846(3) .0320
C(8) .1650(2) .1241(6) .2379(2) .0302
C(12) .0202(2) -.0122(6) .3779(3) .0346
C(14) .1090(2) -.0911(6) .4679(3) .0343
C(15) .0644(2) -.1942(6) .4815(2) .0332
C(16) .0698(3) -.3386(8) .5420(3) .0517
H(1) .128(2) .286(7) .566(3) ?
H(2) .134(2) .160(7) .628(3) ?
H(11) -.031(2) -.180(7) .416(3) ?
H(12) -.014(2) .033(7) .333(3) ?
H(14) .155(2) -.090(7) .499(3) ?
H(21) .114(2) .637(7) .368(3) ?
H(22) .072(2) .704(7) .277(3) ?
H(31) .115(2) .470(7) .218(3) ?
H(32) .164(2) .598(7) .265(3) ?
H(51) .266(2) .414(7) .420(3) ?
H(52) .230(2) .582(7) .400(3) ?
H(71) .222(2) .343(7) .248(3) ?
H(72) .246(2) .228(7) .320(3) ?
H(161) .046(2) -.312(7) .575(3) ?
H(162) .115(2) -.354(7) .580(3) ?
H(163) .060(2) -.449(7) .510(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu(1) S(1) 2.7980(10)
Cu(1) O(82) 1.941(3)
Cu(1) N(13) 1.947(3)
O(62) C(6) 1.294(5)
O(82) C(8) 1.277(5)
N(4) C(3) 1.483(5)
N(4) C(7) 1.482(5)
N(11) C(15) 1.365(5)
N(13) C(14) 1.367(5)
C(5) C(6) 1.513(6)
C(14) C(15) 1.353(6)
Cu(1) O(62) 1.946(3)
Cu(1) N(4) 2.009(3)
S(1) C(2) 1.816(5)
O(61) C(6) 1.213(5)
N(4) C(5) 1.488(5)
N(11) C(12) 1.338(5)
N(13) C(12) 1.311(5)
C(2) C(3) 1.512(7)
C(7) C(8) 1.522(6)
C(15) C(16) 1.482(7)
O(1) H(1) 0.89(5)
N(11) H(11) 0.89(5)
C(2) H(22) 0.93(5)
C(3) H(32) 0.86(5)
C(5) H(52) 0.93(5)
C(7) H(72) 0.90(5)
C(14) H(14) 0.98(5)
C(16) H(162) 1.00(5)
O(1) H(2) 0.82(5)
C(2) H(21) 1.00(5)
C(3) H(31) 1.03(5)
C(5) H(51) 0.96(5)
C(7) H(71) 0.94(5)
C(12) H(12) 0.94(5)
C(16) H(161) 0.93(5)
C(16) H(163) 0.97(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054041
