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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001041.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_2001041
loop_
_publ_author_name
'Lu, T.-H.'
'Wang, C.-C.'
'Liou, Y.-L.'
'Chung, C.-S.'
_publ_section_title
;Structure of
 (4,7-diazadecanediamide-N,N',O)diisothiocyanatocopper(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              269
_journal_page_last               271
_journal_paper_doi               10.1107/S0108270191009629
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C10 H18 Cu N6 O2 S2'
_chemical_formula_weight         381.95
_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_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.89(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.548(2)
_cell_length_b                   15.814(3)
_cell_length_c                   10.660(2)
_cell_volume                     1608.7(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7093
_exptl_absorpt_coefficient_mu    1.63
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             788
_cod_data_source_file            as0493.cif
_cod_data_source_block           as0493a
_cod_original_cell_volume        1608.5(5)
_cod_original_formula_sum        'C10 H18 Cu1 N6 O2 S2'
_cod_database_code               2001041
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 .89044(6) .23159(3) .03849(6)
S(1) .83532(16) .01348(7) .33278(12)
S(2) 1.25255(17) .38912(8) .27988(16)
O(1) .6919(3) .2699(2) .0607(3)
O(2) 1.3448(4) .1751(2) .1299(3)
N(1) .4868(4) .3356(2) .0257(5)
N(2) .9094(4) .3126(2) -.1003(4)
N(3) 1.0870(4) .1919(2) -.0077(4)
N(4) 1.5122(5) .1124(2) .0199(5)
N(5) .8537(4) .1367(2) .1506(4)
N(6) 1.0006(5) .3177(2) .1887(4)
C(1) .6200(5) .3260(3) .0032(5)
C(2) .6792(5) .3804(3) -.0954(5)
C(3) .8384(5) .3943(3) -.0877(5)
C(4) 1.0621(6) .3237(3) -.1229(6)
C(5) 1.1259(6) .2354(3) -.1246(5)
C(6) 1.1204(5) .1004(3) -.0065(6)
C(7) 1.2744(5) .0804(3) -.0368(6)
C(8) 1.3784(6) .1275(3) .0471(6)
C(9) .8468(5) .0859(2) .2259(4)
C(10) 1.1031(6) .3464(3) .2271(5)
H(1) .438 .304 .096
H(2) .439 .386 -.023
H(3) .662 .350 -.182
H(4) .626 .436 -.113
H(5) .869 .417 -.012
H(6) .882 .446 -.162
H(7) .850 .286 -.162
H(8) 1.113 .358 -.063
H(9) 1.079 .365 -.206
H(10) 1.234 .242 -.123
H(11) 1.109 .208 -.199
H(12) 1.146 .214 .049
H(13) 1.063 .075 -.076
H(14) 1.106 .079 .072
H(15) 1.288 .102 -.123
H(16) 1.289 .019 -.037
H(17) 1.596 .142 .047
H(18) 1.558 .073 -.036
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu O(1) 2.012(4)
Cu N(2) 1.971(4)
Cu N(3) 2.054(5)
Cu N(5) 1.962(4)
Cu N(6) 2.328(4)
S(1) C(9) 1.619(5)
S(2) C(10) 1.661(6)
O(1) C(1) 1.269(5)
O(2) C(8) 1.211(8)
N(1) C(1) 1.312(8)
N(2) C(3) 1.467(6)
N(2) C(4) 1.497(8)
N(3) C(5) 1.485(8)
N(3) C(6) 1.482(6)
N(4) C(8) 1.344(9)
N(5) C(9) 1.137(6)
N(6) C(10) 1.141(7)
C(1) C(2) 1.484(9)
C(2) C(3) 1.536(8)
C(4) C(5) 1.531(7)
C(6) C(7) 1.547(9)
C(7) C(8) 1.512(6)
