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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/2/00/02/2000227.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_2000227
loop_
_publ_author_name
'Wang, J.-L.'
'Sun, M.'
'Miao, F. M.'
'Wu, S.-Y.'
'Gong, F.-S.'
'Duan, X.-H.'
_publ_section_title
;
 Structure of an inclusion compound of Ag₂(SCN)₄ and
 5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazatricyclo[9.3.1.1^4,8^]hexadecane
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2203
_journal_page_last               2205
_journal_paper_doi               10.1107/S0108270191003888
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C22 H36 Ag2 N8 S4'
_chemical_formula_weight         756.56
_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                 90.44(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.032(3)
_cell_length_b                   7.288(4)
_cell_length_c                   16.933(4)
_cell_volume                     1484.8(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.6035
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             764
_cod_data_source_file            ab0168.cif
_cod_data_source_block           ab0168a
_cod_original_cell_volume        1485(2)
_cod_database_code               2000227
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
Ag(1) -.04749(4) .16743(5) -.03575(3)
S(1) .16871(9) .11540(10) .03363(7)
S(2) -.02670(10) .3631(2) -.15426(6)
N(1) .3253(4) -.0024(5) -.0773(3)
N(2) -.0670(4) .3304(8) .0801(3)
N(11) .4047(2) -.3645(3) -.10100(10)
N(12) .5686(2) -.5428(3) -.08200(10)
C(1) .2609(3) .0408(4) -.0314(3)
C(2) .0282(3) .5418(6) -.1093(2)
C(10) .3291(2) -.4324(4) .0360(2)
C(11) .3342(2) -.4874(4) -.0510(2)
C(12) .3994(2) -.4163(5) -.1879(2)
C(13) .4558(3) -.6020(5) -.1999(2)
C(14) .5750(2) -.6134(5) -.1643(2)
C(21) .2806(3) -.4131(8) -.2197(2)
C(22) .6043(4) -.8172(5) -.1622(3)
C(23) .6593(3) -.5140(8) -.2160(2)
C(00) .5254(2) -.3608(3) -.0783(2)
H(001) .525(4) -.325(7) -.025(3)
H(002) .566(4) -.275(6) -.116(3)
H(101) .278(7) -.470(10) .057(5)
H(102) .304(7) -.300(10) .042(5)
H(111) .28(2) -.46(3) -.070(10)
H(112) .381(5) -.599(8) -.058(3)
H(131) .443(3) -.614(5) -.261(2)
H(132) .404(6) -.700(10) -.173(4)
H(211) .312(8) -.380(10) -.276(6)
H(212) .249(4) -.315(8) -.194(3)
H(213) .229(8) -.530(10) -.193(6)
H(221) .570(10) -.82(2) -.129(7)
H(222) .68(2) -.83(3) -.150(10)
H(223) .591(5) -.895(8) -.217(3)
H(231) .648(3) -.420(4) -.218(2)
H(232) .734(9) -.550(10) -.196(6)
H(233) .638(3) -.517(6) -.274(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ag(1) S(1) 2.8710(10)
Ag(1) N(2) 2.3070(10)
S(1) C(1) 1.6600(10)
N(1) C(1) 1.146(2)
N(11) C(1) 1.5010(10)
N(11) C(00) 1.4990(10)
N(12) C(14) 1.4890(10)
C(10) C(11) 1.5280(10)
C(12) C(21) 1.5240(10)
C(14) C(22) 1.5270(10)
Ag(1) S(2) 2.4760(10)
Ag(1) S(1) 2.5260(10)
S(2) C(2) 1.6440(10)
N(2) C(2) 1.151(2)
N(11) C(12) 1.5190(10)
N(12) C(10) 1.4640(10)
C(12) C(13) 1.5280(10)
C(13) C(14) 1.5540(10)
C(14) C(23) 1.5270(10)
N(12) C(00) 1.4260(10)
C(00) H(001) 0.939(9)
C(10) H(101) 0.763(7)
C(11) H(111) 0.752(7)
C(13) H(132) 1.05(2)
C(21) H(212) 0.921(9)
C(22) H(221) 0.700(8)
C(22) H(223) 1.09(2)
C(23) H(232) 0.993(9)
C(00) H(002) 1.017(13)
C(10) H(102) 0.999(8)
C(11) H(112) 0.997(8)
C(13) H(131) 1.053(11)
C(21) H(211) 1.05(3)
C(21) H(213) 1.13(2)
C(22) H(222) 0.937(9)
C(23) H(231) 0.699(7)
C(23) H(233) 1.019(12)
