#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011429.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2011429
loop_
_publ_author_name
'Li, Xue'
'Dou, Jian-Min'
'Liu, Ying'
'Zhu, Lan-Ying'
'Zheng, Pei-Ju'
_publ_section_title
;
A novel Pt^II^--dibenzo-18-crown-6 (DB18C6) complex
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1185
_journal_page_last               1187
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[K (C20 H24 O6)]2 [Pt (S C N)4]'
_chemical_formula_moiety         '2C22 H24 K1 N2 O6 1+, C4 N4 Pt S4 2-'
_chemical_formula_sum            'C22 H24 K N2 O6 Pt0.5 S2'
_chemical_formula_weight         1226.40
_chemical_name_common            '[K(DB18C6)]~2~[Pt(SCN)~4~]'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.21(2)
_cell_angle_beta                 82.77(3)
_cell_angle_gamma                99.72(3)
_cell_formula_units_Z            1
_cell_length_a                   8.553(5)
_cell_length_b                   13.127(3)
_cell_length_c                   11.819(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1251.6(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.627
_[local]_cod_chemical_formula_sum_orig 'C22 H24 K N2 O6 Pt0.50 S2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pt1 .5000 .0000 .5000 .04409(9) Uani d S 1 . . Pt
S1 .4189(2) .16702(10) .56576(12) .0807(4) Uani d . 1 . . S
S2 .59788(18) .02369(11) .68162(10) .0737(3) Uani d . 1 . . S
N1 .3798(7) .2485(4) .3746(5) .0974(15) Uani d . 1 . . N
N2 .6689(9) .2439(4) .7860(4) .119(2) Uani d . 1 . . N
C1 .3947(6) .2095(4) .4483(5) .0688(12) Uani d . 1 . . C
C2 .6399(7) .1550(5) .7407(4) .0771(14) Uani d . 1 . . C
O1 -.0744(4) .3825(2) .3810(3) .0646(7) Uani d . 1 . . O
O2 .1247(4) .4522(2) .2284(3) .0700(8) Uani d . 1 . . O
O3 .3247(4) .3183(3) .0689(3) .0671(8) Uani d . 1 . . O
O4 .2723(4) .0992(2) .0632(3) .0629(7) Uani d . 1 . . O
O5 .0648(4) .0274(2) .2113(3) .0596(7) Uani d . 1 . . O
O6 -.0996(4) .1683(3) .3897(2) .0620(7) Uani d . 1 . . O
C11 -.1234(6) .4565(3) .3377(4) .0657(11) Uani d . 1 . . C
C12 -.0158(7) .4952(3) .2548(4) .0696(12) Uani d . 1 . . C
C13 .2397(8) .4870(4) .1428(5) .0910(18) Uani d . 1 . . C
H13A .2743 .5634 .1698 .109 Uiso calc R 1 . . H
H13B .1937 .4724 .0680 .109 Uiso calc R 1 . . H
C14 .3765(7) .4270(4) .1284(6) .0860(16) Uani d . 1 . . C
H14A .4653 .4569 .0824 .103 Uiso calc R 1 . . H
H14B .4107 .4314 .2050 .103 Uiso calc R 1 . . H
C15 .4496(5) .2542(4) .0500(4) .0714(12) Uani d . 1 . . C
H15A .4841 .2547 .1253 .086 Uiso calc R 1 . . H
H15B .5399 .2830 .0043 .086 Uiso calc R 1 . . H
C16 .3903(6) .1437(4) -.0143(4) .0671(11) Uani d . 1 . . C
H16A .3438 .1438 -.0850 .080 Uiso calc R 1 . . H
H16B .4771 .1013 -.0376 .080 Uiso calc R 1 . . H
C17 .2148(5) -.0079(4) .0271(4) .0591(10) Uani d . 1 . . C
C18 .1033(5) -.0472(4) .1077(4) .0603(10) Uani d . 1 . . C
C19 -.0457(6) -.0087(4) .2988(4) .0675(12) Uani d . 1 . . C
H19A -.0146 -.0716 .3129 .081 Uiso calc R 1 . . H
H19B -.1516 -.0278 .2713 .081 Uiso calc R 1 . . H
C20 -.0457(5) .0791(4) .4098(4) .0641(11) Uani d . 1 . . C
H20A -.1150 .0548 .4715 .077 Uiso calc R 1 . . H
H20B .0610 .0996 .4357 .077 Uiso calc R 1 . . H
C21 -.1061(6) .2558(4) .4935(4) .0720(12) Uani d . 1 . . C
H21A .0004 .2845 .5173 .086 Uiso calc R 1 . . H
H21B -.1685 .2315 .5578 .086 Uiso calc R 1 . . H
C22 -.1804(6) .3401(4) .4668(4) .0713(12) Uani d . 1 . . C
H22A -.2826 .3099 .4354 .086 Uiso calc R 1 . . H
H22B -.1973 .3967 .5382 .086 Uiso calc R 1 . . H
C112 -.2691(7) .4943(4) .3701(6) .0850(15) Uani d . 1 . . C
H112 -.3415 .4698 .4256 .102 Uiso calc R 1 . . H
C113 -.3046(8) .5701(4) .3175(7) .102(2) Uani d . 1 . . C
H113 -.4026 .5951 .3371 .122 Uiso calc R 1 . . H
C115 -.0544(9) .5713(4) .2069(6) .0921(18) Uani d . 1 . . C
H115 .0180 .5980 .1530 .111 Uiso calc R 1 . . H
C114 -.1978(10) .6076(5) .2380(7) .107(2) Uani d . 1 . . C
H114 -.2230 .6585 .2047 .128 Uiso calc R 1 . . H
C171 .2604(6) -.0755(4) -.0787(4) .0748(13) Uani d . 1 . . C
H171 .3327 -.0495 -.1332 .090 Uiso calc R 1 . . H
C172 .1977(8) -.1833(5) -.1036(6) .0893(18) Uani d . 1 . . C
H172 .2294 -.2295 -.1750 .107 Uiso calc R 1 . . H
C173 .0918(8) -.2222(5) -.0262(6) .0886(17) Uani d . 1 . . C
H173 .0524 -.2949 -.0438 .106 Uiso calc R 1 . . H
C174 .0412(7) -.1536(4) .0802(5) .0793(14) Uani d . 1 . . C
H174 -.0345 -.1800 .1324 .095 Uiso calc R 1 . . H
K1 .13057(11) .24350(7) .24062(8) .0566(2) Uani d . 1 . . K
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
Pt1 .04486(12) .04380(12) .04286(12) .00907(8) .00311(7) .01147(8)
S1 .1152(11) .0597(7) .0708(7) .0390(7) -.0033(7) .0093(6)
S2 .0959(9) .0741(7) .0535(6) .0182(6) -.0157(6) .0129(5)
N1 .112(4) .089(3) .108(4) .010(3) -.041(3) .042(3)
N2 .187(6) .076(3) .068(3) -.040(4) -.013(3) .011(2)
C1 .065(3) .057(2) .087(3) .009(2) -.021(2) .017(2)
C2 .091(3) .084(4) .051(2) -.007(3) -.006(2) .021(2)
O1 .0611(17) .0650(18) .0667(18) .0116(14) .0033(14) .0180(14)
O2 .081(2) .0556(17) .072(2) .0080(15) .0080(16) .0219(15)
O3 .0658(18) .0654(18) .0654(18) .0006(14) .0048(14) .0191(15)
O4 .0644(17) .0676(18) .0549(16) .0160(14) .0085(13) .0153(14)
O5 .0659(17) .0566(16) .0584(16) .0051(13) -.0021(13) .0220(13)
O6 .0658(17) .0743(19) .0511(15) .0086(14) -.0029(13) .0268(14)
C11 .074(3) .043(2) .071(3) .0082(19) -.015(2) -.0039(19)
C12 .092(3) .044(2) .065(3) .004(2) -.013(2) .0028(19)
C13 .120(5) .053(3) .095(4) -.003(3) .017(3) .032(3)
C14 .075(3) .072(3) .099(4) -.015(3) .016(3) .028(3)
C15 .054(2) .090(3) .068(3) .010(2) .009(2) .022(2)
C16 .061(2) .085(3) .056(2) .022(2) .0076(19) .020(2)
C17 .059(2) .069(3) .056(2) .023(2) -.0147(19) .014(2)
C18 .063(2) .061(2) .065(3) .0176(19) -.023(2) .017(2)
C19 .066(3) .071(3) .076(3) -.003(2) -.010(2) .042(2)
C20 .061(2) .081(3) .059(2) .000(2) -.0029(19) .039(2)
C21 .076(3) .092(3) .044(2) .004(3) .006(2) .023(2)
C22 .068(3) .082(3) .057(2) .014(2) .012(2) .012(2)
C112 .079(3) .065(3) .100(4) .018(3) -.008(3) -.001(3)
C113 .096(4) .055(3) .146(6) .030(3) -.035(4) -.009(3)
C115 .124(5) .046(3) .105(4) .018(3) -.018(4) .012(3)
C114 .136(6) .060(3) .132(6) .027(4) -.036(5) .021(4)
C171 .075(3) .092(4) .060(3) .036(3) -.016(2) .005(2)
C172 .096(4) .089(4) .079(4) .035(3) -.034(3) -.010(3)
C173 .103(4) .066(3) .096(4) .015(3) -.050(4) .000(3)
C174 .084(3) .068(3) .090(4) .005(3) -.035(3) .019(3)
K1 .0568(5) .0600(5) .0571(5) .0116(4) .0069(4) .0251(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 S1 2_656 2.3064(13) no
Pt1 S1 . 2.3064(13) yes
Pt1 S2 . 2.3232(13) yes
Pt1 S2 2_656 2.3232(14) no
S1 C1 . 1.681(5) no
S2 C2 . 1.664(6) no
N1 C1 . 1.156(7) no
N1 K1 . 2.792(5) yes
N2 C2 . 1.139(7) no
O1 C11 . 1.360(6) yes
O1 C22 . 1.440(6) yes
O1 K1 . 2.795(3) yes
O2 C12 . 1.377(6) yes
O2 C13 . 1.433(6) yes
O2 K1 . 2.793(3) yes
O3 C14 . 1.425(6) yes
O3 C15 . 1.428(6) yes
O3 K1 . 2.749(3) yes
O4 C17 . 1.372(5) yes
O4 C16 . 1.437(5) yes
O4 K1 . 2.716(3) yes
O5 C18 . 1.380(5) yes
O5 C19 . 1.436(5) yes
O5 K1 . 2.729(3) yes
O6 C20 . 1.416(6) yes
O6 C21 . 1.430(6) yes
O6 K1 . 2.720(3) yes
C11 C112 . 1.388(7) no
C11 C12 . 1.399(7) no
C12 C115 . 1.379(8) no
C13 C14 . 1.484(9) no
C13 H13A . .9700 no
C13 H13B . .9700 no
C14 K1 . 3.370(5) no
C14 H14A . .9700 no
C14 H14B . .9700 no
C15 C16 . 1.473(7) no
C15 K1 . 3.323(5) no
C15 H15A . .9700 no
C15 H15B . .9700 no
C16 H16A . .9700 no
C16 H16B . .9700 no
C17 C171 . 1.370(6) no
C17 C18 . 1.402(7) no
C18 C174 . 1.370(7) no
C19 C20 . 1.485(7) no
C19 H19A . .9700 no
C19 H19B . .9700 no
C20 K1 . 3.388(4) no
C20 H20A . .9700 no
C20 H20B . .9700 no
C21 C22 . 1.487(7) no
C21 K1 . 3.373(5) no
C21 H21A . .9700 no
C21 H21B . .9700 no
C22 H22A . .9700 no
C22 H22B . .9700 no
C112 C113 . 1.402(9) no
C112 H112 . .9300 no
C113 C114 . 1.359(10) no
C113 H113 . .9300 no
C115 C114 . 1.361(10) no
C115 H115 . .9300 no
C114 H114 . .9300 no
C171 C172 . 1.388(8) no
C171 H171 . .9300 no
C172 C173 . 1.347(9) no
C172 K1 2 3.288(6) yes
C172 H172 . .9300 no
C173 C174 . 1.393(8) no
C173 K1 2 3.279(6) yes
C173 H173 . .9300 no
C174 H174 . .9300 no
K1 C173 2 3.279(6) yes
K1 C172 2 3.288(6) yes