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#$Date: 2018-06-14 15:53:24 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/11/2001114.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_2001114
loop_
_publ_author_name
'Delacruz, X.'
'Martínez-Balbás, A.'
'Tormo, J.'
'Verdaguer, N.'
_publ_section_title
;
 Structure of
 trans-diaquabis[(2-oxopyrrolidin-1-yl)acetamide]copper(II)
 perchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              167
_journal_page_last               169
_journal_paper_doi               10.1107/S0108270191008971
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C12 H24 Cl2 Cu N4 O14'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.94(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.231(10)
_cell_length_b                   10.633(3)
_cell_length_c                   15.767(3)
_cell_volume                     1176.6(17)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     .71069
_exptl_absorpt_coefficient_mu    12.08
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             594.99
_cod_data_source_file            mu0207.cif
_cod_data_source_block           mu0207a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1176.57
_cod_original_formula_sum        'Cu1 Cl2 C12 N4 O14 H24'
_cod_database_code               2001114
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu 0 0 0
Cl .7894(3) .6590(2) .19210(10)
O1 .2263(5) .1029(4) .0457(3)
O2 .8497(5) .0863(4) .0703(2)
O3 -.1296(7) .1149(4) -.1360(4)
C1 .2593(7) .2134(5) .0689(3)
C2 .1222(9) .3203(6) .0666(4)
C3 .2521(12) .4355(6) .0912(8)
C4 .4475(11) .3861(6) .1289(6)
C5 .5968(8) .1691(7) .1222(4)
C6 .6969(8) .1447(5) .0502(3)
N1 .4379(7) .2531(4) .1017(3)
N2 .6178(7) .1869(6) -.0293(3)
O1PE .7189(12) .6566(7) .1046(4)
O2PE .6859(19) .6138(11) .2431(6)
O3PE .9349(19) .606(5) .2076(11)
O4PE .853(5) .769(2) .2181(12)
H1 1.040(8) .310(5) 1.109(3)
H2 1.006(3) .323(9) 1.010(6)
H3 1.2052(12) .4919(6) 1.1391(6)
H4 1.2504(12) .4917(6) 1.034(6)
H5 1.4837(11) .3938(6) 1.1992(6)
H6 1.5513(11) .4365(6) 1.1029(6)
H7 1.532(9) .105(6) 1.128(4)
H8 1.686(9) .174(6) 1.179(4)
H9 1.674(8) .148(5) .924(3)
H10 1.475(3) .190(5) .947(8)
H31 1.8892(7) .1658(4) .8074(3)
H32 1.9704(7) .0378(4) .8776(3)
