data_2012336 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1271 _journal_page_last 1273 _publ_section_title ; Potassium bis(4,5-dimercapto-1,3-dithiole-2-thionato)nickelate 2,3:11,12-dibenzo-1,4,7,10,13,16-hexaoxocyclooctadeca-2,11-diene propanone solvate ; loop_ _publ_author_name 'Shitagami, Kozo' 'Akutagawa, Tomoyuki' 'Hasegawa, Tatsuo' 'Nakamura, Takayoshi' 'Robertson, Neil' _chemical_formula_moiety 'K 1+, C6 Ni1 S10 1-, C20 H24 O6, C3 H6 O1' _chemical_formula_sum 'C29 H30 K Ni O7 S10' _chemical_formula_iupac 'K [Ni (C3 S5)2] (C20 H24 O6), C3 H6 O1' _chemical_formula_weight 908.95 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,1/2-z' '-x,-y,-z' 'x,-y,1/2+z' '1/2+x,1/2+y,z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2-y,-z' '1/2+x,1/2-y,1/2+z' _cell_length_a 12.8232(5) _cell_length_b 22.4666(8) _cell_length_c 26.6120(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.201(2) _cell_angle_gamma 90.00 _cell_volume 7666.6(5) _cell_formula_units_Z 8 _cell_measurement_temperature 296.2 _cell_special_details ? _exptl_crystal_density_diffrn 1.575 _diffrn_ambient_temperature 296.2 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 Ni1 .20907(4) .34532(2) .30741(2) .04810(10) Uani d . 1.00 . . Ni K1 .23407(7) .07948(4) .37070(4) .0558(3) Uani d . 1.00 . . K S1 .20170(10) .41861(6) .47451(4) .0739(4) Uani d . 1.00 . . S S2 .03960(10) .42245(8) .55355(5) .0955(5) Uani d . 1.00 . . S S3 .00084(9) .36739(6) .45358(5) .0716(4) Uani d . 1.00 . . S S4 .06295(8) .33406(6) .34707(4) .0620(4) Uani d . 1.00 . . S S5 .28303(9) .38915(6) .37053(4) .0617(4) Uani d . 1.00 . . S S6 .42061(8) .31821(5) .16269(4) .0590(3) Uani d . 1.00 . . S S7 .38500(10) .25845(7) .06486(5) .0866(5) Uani d . 1.00 . . S S8 .21953(9) .26528(5) .14243(4) .0605(4) Uani d . 1.00 . . S S9 .13743(8) .29895(5) .24532(4) .0566(3) Uani d . 1.00 . . S S10 .35396(8) .35776(5) .26713(4) .0533(3) Uani d . 1.00 . . S O1 .3536(2) .02140(10) .30220(10) .0518(8) Uani d . 1.00 . . O O2 .3555(2) .13530(10) .30320(10) .0553(9) Uani d . 1.00 . . O O3 .2535(2) .19850(10) .37960(10) .0606(9) Uani d . 1.00 . . O O4 .1119(2) .13920(10) .44130(10) .0589(9) Uani d . 1.00 . . O O5 .0946(2) .02510(10) .43310(10) .0563(9) Uani d . 1.00 . . O O6 .2301(2) -.04140(10) .37000(10) .0554(9) Uani d . 1.00 . . O O7 .0654(3) .0767(2) .31550(10) .0980(10) Uani d . 1.00 . . O C1 .3647(3) .0478(2) .2560(2) .0480(10) Uani d . 1.00 . . C C2 .3651(3) .1098(2) .2565(2) .0510(10) Uani d . 1.00 . . C C3 .3585(3) .1984(2) .3069(2) .0630(10) Uani d . 1.00 . . C C4 .3543(3) .2146(2) .3615(2) .065(2) Uani d . 1.00 . . C C5 .2343(4) .2170(2) .4289(2) .067(2) Uani d . 1.00 . . C C6 .1240(4) .2028(2) .4418(2) .068(2) Uani d . 1.00 . . C C7 .0119(3) .1167(2) .44460(10) .0530(10) Uani d . 1.00 . . C C8 .0033(3) .0554(2) .43930(10) .0500(10) Uani d . 1.00 . . C C9 .0909(4) -.0382(2) .4272(2) .0590(10) Uani d . 1.00 . . C C10 .1990(4) -.0595(2) .4188(2) .0590(10) Uani d . 1.00 . . C C11 .3329(3) -.0594(2) .3568(2) .0580(10) Uani d . 1.00 . . C C12 .3518(3) -.0418(2) .3037(2) .0570(10) Uani d . 1.00 . . C C13 .3741(3) .0183(2) .2109(2) .0610(10) Uani d . 1.00 . . C C14 .3847(4) .0498(3) .1667(2) .072(2) Uani d . 1.00 . . C C15 .3841(4) .1098(3) .1668(2) .074(2) Uani d . 1.00 . . C C16 .3746(3) .1406(2) .2118(2) .0630(10) Uani d . 1.00 . . C C17 -.0762(4) .1503(2) .4517(2) .069(2) Uani d . 1.00 . . C C18 -.1743(4) .1230(3) .4524(2) .078(2) Uani d . 1.00 . . C C19 -.1817(4) .0636(3) .4464(2) .075(2) Uani d . 1.00 . . C C20 -.0939(4) .0294(2) .4401(2) .065(2) Uani d . 1.00 . . C C21 .0785(4) .4046(2) .4967(2) .067(2) Uani d . 1.00 . . C C22 .1855(3) .3891(2) .41460(10) .0520(10) Uani d . 1.00 . . C C23 .0913(3) .3652(2) .40450(10) .0530(10) Uani d . 1.00 . . C C24 .3441(3) .2797(2) .1202(2) .0590(10) Uani d . 1.00 . . C C25 .2349(3) .2983(2) .20110(10) .0490(10) Uani d . 1.00 . . C C26 .3292(3) .3236(2) .21090(10) .0500(10) Uani d . 1.00 . . C C27 -.0252(5) .0778(3) .3103(2) .090(2) Uani d . 1.00 . . C C28 -.0843(7) .1310(5) .3090(3) .195(5) Uani d . 1.00 . . C C29 -.0858(7) .0223(5) .3029(3) .174(4) Uani d . 1.00 . . C H1 .4208 .2131 .2913 .0763 Uiso calc . 1.00 . . H H2 .2999 .2154 .2897 .0763 Uiso calc . 1.00 . . H H3 .3679 .2563 .3664 .0792 Uiso calc . 1.00 . . H H4 .4090 .1934 .3798 .0792 Uiso calc . 1.00 . . H H5 .2795 .1962 .4523 .0825 Uiso calc . 1.00 . . H H6 .2469 .2585 .4328 .0825 Uiso calc . 1.00 . . H H7 .0778 .2204 .4173 .0840 Uiso calc . 1.00 . . H H8 .1051 .2183 .4741 .0840 Uiso calc . 1.00 . . H H9 .0605 -.0562 .4566 .0705 Uiso calc . 1.00 . . H H10 .0478 -.0484 .3989 .0705 Uiso calc . 1.00 . . H H11 .2035 -.1015 .4226 .0695 Uiso calc . 1.00 . . H H12 .2446 -.0418 .4442 .0695 Uiso calc . 1.00 . . H H13 .3846 -.0398 .3785 .0708 Uiso calc . 1.00 . . H H14 .3425 -.1013 .3615 .0708 Uiso calc . 1.00 . . H H15 .2969 -.0569 .2828 .0672 Uiso calc . 1.00 . . H H16 .4166 -.0576 .2914 .0672 Uiso calc . 1.00 . . H H17 .3727 -.0249 .2108 .0731 Uiso calc . 1.00 . . H H18 .3947 .0275 .1353 .0867 Uiso calc . 1.00 . . H H19 .3906 .1308 .1349 .0911 Uiso calc . 1.00 . . H H20 .3738 .1834 .2119 .0743 Uiso calc . 1.00 . . H H21 -.0695 .1929 .4567 .0851 Uiso calc . 1.00 . . H H22 -.2358 .1467 .4576 .0962 Uiso calc . 1.00 . . H H23 -.2506 .0445 .4478 .0906 Uiso calc . 1.00 . . H H24 -.1000 -.0140 .4354 .0803 Uiso calc . 1.00 . . H H25 -.0814 .1510 .3389 .2087 Uiso calc . 1.00 . . H H26 -.0651 .1543 .2812 .2087 Uiso calc . 1.00 . . H H27 -.1599 .1201 .3029 .2087 Uiso calc . 1.00 . . H H28 -.1600 .0299 .2976 .1957 Uiso calc . 1.00 . . H H29 -.0631 .0014 .2725 .1957 Uiso calc . 1.00 . . H H30 -.0794 -.0046 .3300 .1957 Uiso calc . 1.00 . . H 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 Ni1 .0473(3) .0516(3) .0453(3) -.0004(2) -.0038(2) .0035(2) K1 .0613(6) .0400(5) .0663(6) -.0021(4) .0101(4) -.0049(4) S1 .0856(9) .0887(9) .0472(7) -.0066(6) -.0006(6) -.0196(7) S2 .1070(10) .1300(10) .0492(8) -.0118(8) .0117(7) .0018(10) S3 .0604(7) .1030(10) .0518(7) -.0018(7) .0026(5) .0047(7) S4 .0477(6) .0869(9) .0515(7) -.0095(6) -.0027(5) -.0014(6) S5 .0608(7) .0728(8) .0516(7) -.0065(6) .0000(5) -.0143(6) S6 .0554(6) .0687(7) .0529(6) .0027(6) .0046(5) .0007(6) S7 .1030(10) .1060(10) .0517(8) -.0068(7) .0142(7) -.0015(9) S8 .0653(7) .0677(8) .0484(7) -.0054(6) -.0044(5) -.0039(6) S9 .0462(6) .0718(8) .0517(6) -.0050(5) -.0027(5) -.0034(5) S10 .0475(6) .0616(7) .0508(6) -.0024(5) -.0041(5) -.0034(5) O1 .062(2) .039(2) .055(2) .0000(10) -.0010(10) .0010(10) O2 .063(2) .036(2) .066(2) .0070(10) .0010(10) -.0050(10) O3 .067(2) .047(2) .068(2) -.0080(10) .002(2) -.0120(10) O4 .071(2) .040(2) .066(2) -.0030(10) .007(2) -.0010(10) O5 .065(2) .042(2) .062(2) -.0020(10) .0080(10) -.0050(10) O6 .071(2) .045(2) .051(2) .0070(10) .0040(10) .0050(10) O7 .064(2) .137(3) .091(3) -.006(2) -.018(2) .008(2) C1 .038(2) .050(3) .057(3) .006(2) .001(2) .000(2) C2 .037(2) .058(3) .057(3) .005(2) .003(2) .000(2) C3 .060(3) .046(3) .082(3) .009(2) .007(2) -.004(2) C4 .063(3) .042(2) .091(4) -.001(2) .000(3) -.012(2) C5 .089(4) .040(3) .072(3) -.010(2) -.004(3) -.011(2) C6 .094(4) .039(2) .072(3) -.006(2) .014(3) -.004(2) C7 .062(3) .058(3) .038(2) .004(2) .005(2) .001(2) C8 .062(3) .054(3) .035(2) -.001(2) .005(2) -.004(2) C9 .084(3) .043(3) .049(3) .002(2) .009(2) -.011(2) C10 .091(3) .039(2) .048(3) .008(2) .004(2) .001(2) C11 .071(3) .036(2) .067(3) .004(2) -.003(2) .010(2) C12 .066(3) .036(2) .068(3) -.004(2) .006(2) .003(2) C13 .058(3) .065(3) .061(3) -.004(2) .004(2) -.001(2) C14 .066(3) .088(4) .061(3) .001(3) .008(2) .000(3) C15 .063(3) .107(4) .052(3) .015(3) .007(2) -.002(3) C16 .050(3) .063(3) .076(3) .023(3) .002(2) -.001(2) C17 .089(4) .067(3) .052(3) .004(2) .011(2) .011(3) C18 .061(3) .111(5) .063(3) .014(3) .011(2) .013(3) C19 .072(3) .090(4) .065(3) .009(3) .003(3) -.009(3) C20 .074(3) .069(3) .051(3) .004(2) .007(2) -.007(3) C21 .081(3) .077(3) .043(3) .004(2) -.001(2) .008(3) C22 .061(3) .055(3) .042(2) .005(2) -.004(2) -.001(2) C23 .055(3) .060(3) .043(2) .000(2) .000(2) .009(2) C24 .071(3) .055(3) .049(3) .010(2) .001(2) .006(2) C25 .054(2) .050(2) .042(2) .000(2) -.005(2) .004(2) C26 .053(2) .046(2) .050(2) .003(2) -.002(2) .009(2) C27 .093(4) .136(6) .041(3) .005(3) .005(3) .016(4) C28 .196(9) .280(10) .105(6) -.015(7) .005(6) .150(9) C29 .182(8) .230(10) .110(6) .039(6) -.015(5) -.125(8) 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 Ni1 S4 . . 2.1680(10) no Ni1 S5 . . 2.1630(10) no Ni1 S9 . . 2.1560(10) no Ni1 S10 . . 2.1660(10) no S1 C21 . . 1.716(5) no S1 C22 . . 1.740(4) no S2 C21 . . 1.645(4) no S3 C21 . . 1.732(5) no S3 C23 . . 1.750(4) no S4 C23 . . 1.719(4) no S5 C22 . . 1.717(4) no S6 C24 . . 1.726(5) no S6 C26 . . 1.746(4) no S7 C24 . . 1.637(4) no S8 C24 . . 1.735(4) no S8 C25 . . 1.741(4) no S9 C25 . . 1.719(4) no S10 C26 . . 1.710(4) no O1 C1 . . 1.372(4) no O1 C12 . . 1.420(4) no O2 C2 . . 1.375(5) no O2 C3 . . 1.421(5) no O3 C4 . . 1.427(5) no O3 C5 . . 1.398(5) no O4 C6 . . 1.436(5) no O4 C7 . . 1.381(5) no O5 C8 . . 1.366(5) no O5 C9 . . 1.431(5) no O6 C10 . . 1.418(5) no O6 C11 . . 1.424(5) no O7 C27 . . 1.170(6) no C1 C2 . . 1.395(6) no C1 C13 . . 1.375(6) no C2 C16 . . 1.380(6) no C3 C4 . . 1.498(6) no C5 C6 . . 1.492(6) no C7 C8 . . 1.388(6) no C7 C17 . . 1.372(6) no C8 C20 . . 1.377(6) no C9 C10 . . 1.484(6) no C11 C12 . . 1.486(6) no C13 C14 . . 1.378(6) no C14 C15 . . 1.349(7) no C15 C16 . . 1.389(7) no C17 C18 . . 1.399(7) no C18 C19 . . 1.348(7) no C19 C20 . . 1.373(7) no C22 C23 . . 1.347(6) no C25 C26 . . 1.360(5) no C27 C28 . . 1.416(10) no C27 C29 . . 1.481(9) no