#------------------------------------------------------------------------------
#$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/90/2009042.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_2009042
loop_
_publ_author_name
'Suenaga, Yusaku'
'Kuroda-Sowa, Takayoshi'
'Maekawa, Masahiko'
'Munakata, Megumu'
_publ_section_title
;
 A linear-chain silver(I) coordination polymer with
 tetrakis(isopropylthio)-<i>p</i>-benzoquinone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1623
_journal_page_last               1625
_journal_paper_doi               10.1107/S0108270199005624
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ag(C18H28O2S4)], ClO4, C3H6O'
_chemical_formula_moiety         'C18 H28 Ag O2 S4 1+, Cl O4 1-, C3 H6 O'
_chemical_formula_sum            'C21 H34 Ag Cl O7 S4'
_chemical_formula_weight         670.06
_chemical_name_systematic
' tetrakis(isopropylthio)-p-benzoquinonesilver(I) perchlorate'
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.668(4)
_cell_length_b                   18.944(2)
_cell_length_c                   18.1960(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      12.0
_cell_volume                     2987.9(14)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection
'Rigaku/AFC Diffractometer Control (Rigaku Corporation, 1991)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985 & 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3463
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2.53
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1376.00
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                1344
_reflns_number_total             3463
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    ob1009.cif
_[local]_cod_data_source_block   1
_[local]_cod_chemical_formula_sum_orig 'C21 H34 Ag Cl O7 S4 '
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2987.0(10)
_cod_database_code               2009042
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
x,y,1/2-z
-x,1/2+y,z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag(1) .0929(8) .0881(7) .0203(4) .0000 .0000 .0015(5)
Cl(1) .076(3) .064(2) .129(4) .005(2) .0000 .0000
S(1) .083(2) .073(2) .0248(9) .0160(10) .0010(10) -.0060(10)
S(2) .0670(10) .078(2) .0229(9) -.0110(10) .0080(10) .0040(10)
O(1) .115(7) .046(5) .043(5) .028(5) .0000 .0000
O(2) .068(6) .091(7) .033(4) -.025(5) .0000 .0000
O(3) .074(9) .170(10) .160(10) .014(8) .0000 .0000
O(4) .130(10) .130(10) .27(2) .052(10) .0000 .0000
O(5) .230(10) .34(2) .36(2) -.130(10) -.030(10) .23(2)
O(6) .22(2) .120(10) .22(2) .00(2) .0000 .0000
C(1) .070(6) .059(5) .015(4) .017(5) -.001(4) -.008(3)
C(2) .075(9) .045(7) .019(5) -.001(7) .0000 .0000
C(3) .061(5) .050(4) .017(3) -.011(5) .005(3) -.005(4)
C(4) .054(8) .047(7) .016(5) .002(6) .0000 .0000
C(5) .074(7) .106(8) .046(6) .020(6) .007(5) .014(6)
C(6) .140(10) .190(10) .100(10) .090(10) .032(9) .010(10)
C(7) .078(9) .170(10) .130(10) -.008(9) .003(9) .010(10)
C(8) .110(8) .056(6) .050(6) -.027(6) -.008(6) .017(5)
C(9) .130(10) .098(9) .130(10) .015(8) -.006(10) -.013(9)
C(10) .190(10) .099(9) .091(9) -.049(9) .030(10) .026(8)
C(11) .11(2) .10(2) .14(2) -.010(10) .0000 .0000
C(12) .150(10) .20(2) .150(10) .040(10) .050(10) .030(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Ag(1) .27980(10) .2500 .5000 .0671(3) Uani
Cl(1) .9112(5) .0737(2) .7500 .089(2) Uani
S(1) .3515(3) .16350(10) .59960(10) .0600(7) Uani
S(2) .0845(3) .20970(10) .39990(10) .0559(6) Uani
O(1) .3740(10) .1066(4) .7500 .068(3) Uani
O(2) -.0340(10) .1945(6) .2500 .064(3) Uani
O(3) .7540(10) .0633(7) .7500 .132(6) Uani
O(4) .978(2) .0101(7) .7500 .175(7) Uani
O(5) .962(2) .1072(8) .6938(9) .311(9) Uani
O(6) .539(2) .1403(9) .2500 .190(9) Uani
C(1) .2718(9) .2021(4) .6796(4) .048(2) Uani
C(2) .3150(10) .1645(6) .7500 .046(3) Uani
C(3) .1602(8) .2484(4) .3204(3) .043(2) Uani
C(4) .0850(10) .2267(5) .2500 .039(3) Uani
C(5) .5590(10) .1579(6) .6177(5) .076(4) Uani
C(6) .627(2) .1177(8) .5527(7) .141(6) Uani
C(7) .6280(10) .2285(8) .6299(8) .127(6) Uani
C(8) .1030(10) .1134(5) .3837(5) .072(3) Uani
C(9) .268(2) .0922(6) .3759(8) .119(5) Uani
C(10) .022(2) .0782(6) .4466(7) .127(5) Uani
C(11) .617(3) .0870(10) .2500 .115(9) Uani
C(12) .673(2) .0559(9) .1790(9) .165(7) Uani
H(1) .6194 .1462 .5069 .1030 Uiso
H(2) .7228 .1049 .5645 .1030 Uiso
H(3) .5718 .0676 .5497 .1030 Uiso
H(4) .7350 .2218 .6388 .1374 Uiso
H(5) .6120 .2560 .5881 .1374 Uiso
H(6) .5806 .2487 .6717 .1374 Uiso
H(7) .2716 .0421 .3692 .1252 Uiso
H(8) .3112 .1147 .3346 .1252 Uiso
H(9) .3220 .1043 .4191 .1252 Uiso
H(10) -.0811 .0927 .4472 .1307 Uiso
H(11) .0288 .0285 .4395 .1307 Uiso
H(12) .0727 .0907 .4908 .1307 Uiso
H(13) .5730 .1306 .6608 .1374 Uiso
H(14) .0510 .1022 .3394 .1307 Uiso
H(15) .7327 .0147 .1894 .1967 Uiso
H(16) .5853 .0434 .1513 .1967 Uiso
H(17) .7328 .0896 .1550 .2003 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag -0.897 1.101
; International Tables for X-ray Crystallography
(Vol. IV)
;
Cl 0.148 0.159
; International Tables for X-ray Crystallography
(Vol. IV)
;
S 0.125 0.123
; International Tables for X-ray Crystallography
(Vol. IV)
;
O 0.011 0.006
; International Tables for X-ray Crystallography
(Vol. IV)
;
C 0.003 0.002
; International Tables for X-ray Crystallography
(Vol. IV)
;
H 0.000 0.000
; International Tables for X-ray Crystallography
(Vol. IV)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 4 1
-1 4 1
0 3 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S(1) Ag(1) S(1) 1_555 1_555 3_556 151.50(10) yes
S(1) Ag(1) S(2) 1_555 1_555 1_555 118.22(8) yes
S(1) Ag(1) S(2) 1_555 1_555 3_556 81.25(7) yes
S(1) Ag(1) S(2) 3_556 1_555 1_555 81.25(7) no
S(1) Ag(1) S(2) 3_556 1_555 3_556 118.22(8) no
S(2) Ag(1) S(2) 1_555 1_555 3_556 98.80(10) yes
O(3) Cl(1) O(4) 1_555 1_555 1_555 107.5(9) no
O(3) Cl(1) O(5) 1_555 1_555 1_555 114.1(7) no
O(3) Cl(1) O(5) 1_555 1_555 6_556 114.1(7) no
O(4) Cl(1) O(5) 1_555 1_555 1_555 107.3(9) no
O(4) Cl(1) O(5) 1_555 1_555 6_556 107.3(9) no
O(5) Cl(1) O(5) 1_555 1_555 6_556 105.0(10) no
Ag(1) S(1) C(1) 1_555 1_555 1_555 103.1(3) yes
Ag(1) S(1) C(5) 1_555 1_555 1_555 114.1(3) yes
C(1) S(1) C(5) 1_555 1_555 1_555 105.1(4) no
Ag(1) S(2) C(3) 1_555 1_555 1_555 102.2(2) yes
Ag(1) S(2) C(8) 1_555 1_555 1_555 110.0(3) yes
C(3) S(2) C(8) 1_555 1_555 1_555 104.3(4) no
S(1) C(1) C(2) 1_555 1_555 1_555 114.0(6) no
S(1) C(1) C(3) 1_555 1_555 3_556 124.6(5) no
C(2) C(1) C(3) 1_555 1_555 3_556 120.3(7) no
O(1) C(2) C(1) 1_555 1_555 1_555 122.0(5) no
O(1) C(2) C(1) 1_555 1_555 6_556 122.0(5) no
C(1) C(2) C(1) 1_555 1_555 6_556 115.8(9) no
S(2) C(3) C(1) 1_555 1_555 3_556 124.1(5) no
S(2) C(3) C(4) 1_555 1_555 1_555 115.5(6) no
C(1) C(3) C(4) 3_556 1_555 1_555 120.3(7) no
O(2) C(4) C(3) 1_555 1_555 1_555 121.0(5) no
O(2) C(4) C(3) 1_555 1_555 6_555 121.0(5) no
C(3) C(4) C(3) 1_555 1_555 6_555 118.0(10) no
S(1) C(5) C(6) 1_555 1_555 1_555 105.6(8) no
S(1) C(5) C(7) 1_555 1_555 1_555 111.8(8) no
C(6) C(5) C(7) 1_555 1_555 1_555 114.0(10) no
S(2) C(8) C(9) 1_555 1_555 1_555 111.5(7) no
S(2) C(8) C(10) 1_555 1_555 1_555 105.9(8) no
C(9) C(8) C(10) 1_555 1_555 1_555 113.0(10) no
O(6) C(11) C(12) 1_555 1_555 1_555 120.0(10) no
O(6) C(11) C(12) 1_555 1_555 6_555 120.0(10) no
C(12) C(11) C(12) 1_555 1_555 6_555 119(2) no
S(1) C(5) H(13) 1_555 1_555 1_555 108 no
C(6) C(5) H(13) 1_555 1_555 1_555 108 no
C(7) C(5) H(13) 1_555 1_555 1_555 108 no
C(5) C(6) H(1) 1_555 1_555 1_555 111 no
C(5) C(6) H(2) 1_555 1_555 1_555 109 no
C(5) C(6) H(3) 1_555 1_555 1_555 108 no
H(1) C(6) H(2) 1_555 1_555 1_555 113 no
H(1) C(6) H(3) 1_555 1_555 1_555 112 no
H(2) C(6) H(3) 1_555 1_555 1_555 100 no
C(5) C(7) H(4) 1_555 1_555 1_555 107 no
C(5) C(7) H(5) 1_555 1_555 1_555 108 no
C(5) C(7) H(6) 1_555 1_555 1_555 108 no
H(4) C(7) H(5) 1_555 1_555 1_555 110 no
H(4) C(7) H(6) 1_555 1_555 1_555 109 no
H(5) C(7) H(6) 1_555 1_555 1_555 111 no
S(2) C(8) H(14) 1_555 1_555 1_555 109 no
C(9) C(8) H(14) 1_555 1_555 1_555 108 no
C(10) C(8) H(14) 1_555 1_555 1_555 108 no
C(8) C(9) H(7) 1_555 1_555 1_555 108 no
C(8) C(9) H(8) 1_555 1_555 1_555 109 no
C(8) C(9) H(9) 1_555 1_555 1_555 109 no
H(7) C(9) H(8) 1_555 1_555 1_555 109 no
H(7) C(9) H(9) 1_555 1_555 1_555 109 no
H(8) C(9) H(9) 1_555 1_555 1_555 110 no
C(8) C(10) H(10) 1_555 1_555 1_555 109 no
C(8) C(10) H(11) 1_555 1_555 1_555 109 no
C(8) C(10) H(12) 1_555 1_555 1_555 109 no
H(10) C(10) H(11) 1_555 1_555 1_555 109 no
H(10) C(10) H(12) 1_555 1_555 1_555 109 no
H(11) C(10) H(12) 1_555 1_555 1_555 109 no
C(11) C(12) H(15) 1_555 1_555 1_555 108 no
C(11) C(12) H(16) 1_555 1_555 1_555 108 no
C(11) C(12) H(17) 1_555 1_555 1_555 108 no
H(15) C(12) H(16) 1_555 1_555 1_555 110 no
H(15) C(12) H(17) 1_555 1_555 1_555 109 no
H(16) C(12) H(17) 1_555 1_555 1_555 111 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag(1) S(1) 1_555 1_555 2.521(2) yes
Ag(1) S(1) 1_555 3_556 2.521(2) no
Ag(1) S(2) 1_555 1_555 2.601(2) yes
Ag(1) S(2) 1_555 3_556 2.601(2) no
Cl(1) O(3) 1_555 1_555 1.380(10) no
Cl(1) O(4) 1_555 1_555 1.340(10) no
Cl(1) O(5) 1_555 1_555 1.280(10) no
Cl(1) O(5) 1_555 6_556 1.280(10) no
S(1) C(1) 1_555 1_555 1.769(7) yes
S(1) C(5) 1_555 1_555 1.830(10) yes
S(2) C(3) 1_555 1_555 1.750(7) yes
S(2) C(8) 1_555 1_555 1.854(10) yes
O(1) C(2) 1_555 1_555 1.210(10) yes
O(2) C(4) 1_555 1_555 1.200(10) yes
O(6) C(11) 1_555 1_555 1.23(2) yes
C(1) C(2) 1_555 1_555 1.512(9) yes
C(1) C(3) 1_555 3_556 1.347(10) yes
C(3) C(4) 1_555 1_555 1.494(9) yes
C(5) C(6) 1_555 1_555 1.52(2) no
C(5) C(7) 1_555 1_555 1.48(2) no
C(8) C(9) 1_555 1_555 1.490(10) no
C(8) C(10) 1_555 1_555 1.500(10) no
C(11) C(12) 1_555 1_555 1.50(2) no
C(11) C(12) 1_555 6_555 1.50(2) no
C(5) H(13) 1_555 1_555 .95 no
C(6) H(1) 1_555 1_555 1.00 no
C(6) H(2) 1_555 1_555 .89 no
C(6) H(3) 1_555 1_555 1.06 no
C(7) H(4) 1_555 1_555 .95 no
C(7) H(5) 1_555 1_555 .93 no
C(7) H(6) 1_555 1_555 .95 no
C(8) H(14) 1_555 1_555 .95 no
C(9) H(7) 1_555 1_555 .96 no
C(9) H(8) 1_555 1_555 .94 no
C(9) H(9) 1_555 1_555 .94 no
C(10) H(10) 1_555 1_555 .93 no
C(10) H(11) 1_555 1_555 .95 no
C(10) H(12) 1_555 1_555 .95 no
C(12) H(15) 1_555 1_555 .96 no
C(12) H(16) 1_555 1_555 .94 no
C(12) H(17) 1_555 1_555 .93 no