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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001065.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_2001065
loop_
_publ_author_name
'Kožíšek, J.'
'Köhler, H.'
'Freude, B.'
_publ_section_title
;
 Bis(4-methylbenzenecyanamidosulfonato)dipyridinecopper(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              368
_journal_page_last               369
_journal_paper_doi               10.1107/S0108270191009484
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C26 H24 Cu N6 O4 S2'
_chemical_formula_weight         612.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.55(5)
_cell_angle_beta                 97.15(5)
_cell_angle_gamma                109.06(4)
_cell_formula_units_Z            1
_cell_length_a                   7.150(4)
_cell_length_b                   9.314(5)
_cell_length_c                   10.523(7)
_cell_volume                     653.3(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.04
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             315
_cod_data_source_file            mu0282.cif
_cod_data_source_block           mu0282a
_cod_original_formula_sum        'C26 H24 Cu1 N6 O4 S2'
_cod_database_code               2001065
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .0 .0 .0
N1 -.0313(3) -.1686(2) .1145(2)
N2 -.2491(3) -.1196(2) -.1080(2)
N3 .4289(3) -.2262(2) -.2445(2)
S1 .26870(10) -.14060(10) -.24560(10)
O1 .2078(3) -.1322(2) -.1220(2)
O2 .1170(3) -.2151(2) -.3514(2)
C11 .0025(4) -.1404(3) .2419(2)
C12 -.0346(4) -.2534(3) .3219(3)
C13 -.1091(4) -.4016(3) .2695(3)
C14 -.1408(5) -.4321(3) .1392(3)
C15 -.1013(4) -.3147(3) .0654(3)
C21 .3915(3) .0467(3) -.2760(2)
C22 .4908(4) .1569(3) -.1761(3)
C23 .5846(4) .3031(3) -.2011(3)
C24 .5835(4) .3426(3) -.3246(3)
C25 .4858(4) .2292(3) -.4239(3)
C26 .3894(4) .0825(3) -.4010(2)
C27 .6828(7) .5036(4) -.3491(5)
C3 -.4039(3) -.1657(2) -.1694(2)
H11 .049(4) -.039(3) .274(2)
H12 -.009(4) -.225(3) .407(3)
H13 -.140(4) -.473(3) .318(3)
H14 -.193(4) -.534(3) .100(2)
H15 -.118(4) -.331(3) -.023(3)
H22 .497(4) .135(3) -.093(3)
H23 .651(4) .377(4) -.133(3)
H25 .491(4) .256(3) -.501(3)
H26 .319(4) -.002(3) -.469(3)
H271 .729(6) .507(5) -.418(4)
H272 .603(7) .552(6) -.358(5)
H273 .817(7) .566(5) -.286(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu N1 2.010(2)
Cu N2 1.936(2)
Cu O1 2.616(4)
N1 C11 1.326(3)
N1 C15 1.332(3)
N2 C3 1.142(3)
N3 S1 1.594(3)
S1 O1 1.428(3)
S1 O2 1.418(2)
S1 C21 1.748(3)
C11 C12 1.367(4)
C11 H11 .92(3)
C12 H12 .90(3)
C13 H13 .85(3)
C14 H14 .95(3)
C15 H15 .92(3)
C22 H22 .91(3)
C12 C13 1.359(4)
C13 C14 1.358(5)
C14 C15 1.355(4)
C21 C22 1.367(4)
C21 C26 1.376(3)
C22 C23 1.366(4)
C23 C24 1.372(5)
C24 C25 1.377(4)
C24 C27 1.489(5)
C25 C26 1.366(4)
C23 H23 .92(3)
C25 H25 .87(3)
C26 H26 .99(3)
C27 H271 .83(5)
C27 H272 .84(6)
C27 H273 1.06(4)
