#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2007483.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_2007483 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 920 _journal_page_last 923 _publ_section_title ; [Ph~4~P]~2~[Sb~2~S~15~] ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Rijnberk, Herme' 'N\"ather, Christian' 'Schur, Michael' 'Je\&s, Inke' 'Bensch, Wolfgang' _chemical_formula_sum 'C48 H40 P2 S15 Sb2' _chemical_formula_iupac '(C24 H20 P)2 [Sb2 S15]' _chemical_formula_weight 1403.14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 18.267(3) _cell_length_b 12.122(2) _cell_length_c 27.522(4) _cell_angle_alpha 90.00 _cell_angle_beta 108.26(2) _cell_angle_gamma 90.00 _cell_volume 5787.4(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.610 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0257 _refine_ls_wR_factor_obs .0577 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 _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Sb .468861(9) .679888(14) .180614(5) .04365(5) Uani d . 1 . Sb S1 .5000 .81365(8) .2500 .0662(3) Uani d S 1 . S S2 .59189(4) .55840(7) .23610(3) .0656(2) Uani d . 1 . S S3 .52814(6) .41445(7) .22284(3) .0801(2) Uani d . 1 . S S4 .34889(4) .81619(6) .14109(3) .0560(2) Uani d . 1 . S S5 .32197(4) .75659(7) .06773(3) .0650(2) Uani d . 1 . S S6 .40229(5) .82006(7) .03782(2) .0663(2) Uani d . 1 . S S7 .50051(5) .72816(8) .06779(3) .0703(2) Uani d . 1 . S S8 .55182(4) .78938(7) .14022(3) .0647(2) Uani d . 1 . S P .29348(3) .19976(5) .12954(2) .03780(13) Uani d . 1 . P C1 .31953(13) .1813(2) .19766(8) .0461(5) Uani d . 1 . C C2 .2768(2) .2332(3) .22415(10) .0655(8) Uani d . 1 . C H2 .2360(2) .2791(3) .20714(10) .079 Uiso calc R 1 . H C3 .2950(2) .2162(4) .27658(11) .0837(11) Uani d . 1 . C H3 .2669(2) .2517(4) .29492(11) .100 Uiso calc R 1 . H C4 .3537(2) .1481(4) .30082(12) .0925(13) Uani d . 1 . C H4 .3657(2) .1374(4) .33591(12) .111 Uiso calc R 1 . H C5 .3952(2) .0953(4) .27491(12) .0951(13) Uani d . 1 . C H5 .4348(2) .0478(4) .29214(12) .114 Uiso calc R 1 . H C6 .3788(2) .1120(3) .22267(10) .0733(9) Uani d . 1 . C H6 .4076(2) .0766(3) .20482(10) .088 Uiso calc R 1 . H C11 .25044(12) .3328(2) .11322(8) .0386(5) Uani d . 1 . C C12 .28480(15) .4241(2) .14202(9) .0508(6) Uani d . 1 . C H12 .32640(15) .4147(2) .17157(9) .061 Uiso calc R 1 . H C13 .2575(2) .5279(2) .12693(11) .0579(7) Uani d . 1 . C H13 .2807(2) .5888(2) .14615(11) .069 Uiso calc R 1 . H C14 .1957(2) .5422(2) .08334(11) .0579(7) Uani d . 1 . C H14 .1778(2) .6129(2) .07292(11) .070 Uiso calc R 1 . H C15 .1604(2) .4524(2) .05516(10) .0573(7) Uani d . 1 . C H15 .1180(2) .4625(2) .02614(10) .069 Uiso calc R 1 . H C16 .18739(13) .3478(2) .06966(9) .0457(6) Uani d . 1 . C H16 .16358(13) .2872(2) .05039(9) .055 Uiso calc R 1 . H C21 .37557(12) .1940(2) .10645(8) .0401(5) Uani d . 1 . C C22 .39690(15) .2872(2) .08500(11) .0547(6) Uani d . 1 . C H22 .37117(15) .3536(2) .08455(11) .066 Uiso calc R 1 . H C23 .4566(2) .2810(3) .06430(12) .0654(8) Uani d . 1 . C H23 .4700(2) .3429(3) .04900(12) .078 Uiso calc R 1 . H C24 .4959(2) .1848(3) .06614(11) .0617(7) Uani d . 1 . C H24 .5369(2) .1821(3) .05290(11) .074 Uiso calc R 1 . H C25 .47558(15) .0913(2) .08745(10) .0557(6) Uani d . 1 . C H25 .50275(15) .0260(2) .08866(10) .067 Uiso calc R 1 . H C26 .41430(14) .0955(2) .10708(9) .0484(6) Uani d . 1 . C H26 .39928(14) .0323(2) .12063(9) .058 Uiso calc R 1 . H C31 .22737(13) .0942(2) .09791(9) .0419(5) Uani d . 1 . C C32 .2214(2) .0634(2) .04798(10) .0541(6) Uani d . 1 . C H32 .2531(2) .0957(2) .03136(10) .065 Uiso calc R 1 . H C33 .1681(2) -.0150(3) .02348(12) .0667(8) Uani d . 1 . C H33 .1639(2) -.0358(3) -.00983(12) .080 Uiso calc R 1 . H C34 .1216(2) -.0624(3) .04787(14) .0830(10) Uani d . 1 . C H34 .0856(2) -.1151(3) .03098(14) .100 Uiso calc R 1 . H C35 .1275(2) -.0330(3) .09731(14) .0831(11) Uani d . 1 . C H35 .0958(2) -.0662(3) .11371(14) .100 Uiso calc R 1 . H C36 .1805(2) .0459(2) .12256(11) .0593(7) Uani d . 1 . C H36 .1845(2) .0661(2) .15589(11) .071 Uiso calc R 1 . 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 Sb .05134(9) .05040(9) .02807(7) .00058(8) .01078(6) .00132(7) S1 .1123(9) .0466(5) .0342(4) .000 .0149(5) .000 S2 .0549(4) .0850(5) .0558(4) .0158(4) .0160(3) .0151(4) S3 .0993(7) .0602(5) .0745(5) .0199(4) .0183(5) -.0074(4) S4 .0639(4) .0535(4) .0524(4) .0101(3) .0209(3) .0063(3) S5 .0568(4) .0807(5) .0487(4) -.0022(4) .0039(3) .0006(4) S6 .0880(5) .0717(5) .0342(3) -.0054(4) .0117(3) .0112(3) S7 .0719(5) .1043(6) .0391(3) -.0004(5) .0236(3) -.0033(4) S8 .0569(4) .0958(6) .0402(3) -.0153(4) .0135(3) .0052(3) P .0363(3) .0439(3) .0333(3) -.0061(2) .0111(2) .0009(2) C1 .0421(12) .0606(15) .0345(11) -.0078(12) .0102(9) .0032(11) C2 .058(2) .095(2) .0448(14) .004(2) .0180(12) .0058(15) C3 .075(2) .137(3) .047(2) .004(2) .032(2) .001(2) C4 .074(2) .162(4) .040(2) -.005(2) .0152(15) .023(2) C5 .080(2) .148(4) .053(2) .029(2) .015(2) .037(2) C6 .071(2) .105(3) .0436(14) .020(2) .0170(14) .017(2) C11 .0371(11) .0434(12) .0355(10) -.0028(10) .0117(9) -.0008(9) C12 .0466(13) .0522(15) .0448(13) -.0029(11) .0015(11) -.0061(11) C13 .058(2) .0469(15) .064(2) -.0049(13) .0121(13) -.0091(13) C14 .055(2) .051(2) .066(2) .0081(13) .0160(13) .0081(13) C15 .0474(14) .069(2) .0478(14) .0049(13) .0033(11) .0068(13) C16 .0407(12) .0512(14) .0409(12) -.0048(10) .0064(10) -.0022(10) C21 .0362(11) .0471(13) .0365(11) -.0073(10) .0107(9) .0000(10) C22 .0478(14) .054(2) .067(2) -.0026(12) .0252(13) .0105(13) C23 .056(2) .073(2) .075(2) -.008(2) .0320(15) .019(2) C24 .0431(13) .090(2) .057(2) -.006(2) .0230(12) .002(2) C25 .0490(14) .067(2) .0520(14) .0026(13) .0177(12) -.0069(13) C26 .0496(14) .0495(14) .0480(13) -.0056(12) .0182(11) .0012(11) C31 .0385(12) .0426(13) .0449(12) -.0051(10) .0135(10) -.0019(10) C32 .0557(15) .060(2) .0495(14) -.0160(13) .0203(12) -.0093(12) C33 .070(2) .069(2) .062(2) -.017(2) .0215(14) -.0258(15) C34 .076(2) .083(2) .097(2) -.042(2) .036(2) -.038(2) C35 .081(2) .087(2) .095(2) -.047(2) .047(2) -.022(2) C36 .061(2) .065(2) .060(2) -.0206(14) .0313(13) -.0127(14) 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 Sb S1 . 2.4328(7) y Sb S8 . 2.5200(8) y Sb S4 . 2.6874(8) y Sb S2 . 2.7205(9) y S1 Sb 2_655 2.4328(7) y S2 S3 . 2.0659(13) y S3 S3 2_655 2.063(2) y S4 S5 . 2.0538(11) y S5 S6 . 2.0441(12) y S6 S7 . 2.0526(13) y S7 S8 . 2.0570(11) y P C31 . 1.788(2) n P C11 . 1.789(2) n P C1 . 1.798(2) n P C21 . 1.804(2) n C1 C6 . 1.373(4) n C1 C2 . 1.377(4) n C2 C3 . 1.391(4) n C3 C4 . 1.351(5) n C4 C5 . 1.354(5) n C5 C6 . 1.389(4) n C11 C16 . 1.390(3) n C11 C12 . 1.391(3) n C12 C13 . 1.369(4) n C13 C14 . 1.376(4) n C14 C15 . 1.374(4) n C15 C16 . 1.374(4) n C21 C26 . 1.385(3) n C21 C22 . 1.386(3) n C22 C23 . 1.382(4) n C23 C24 . 1.362(4) n C24 C25 . 1.379(4) n C25 C26 . 1.388(3) n C31 C36 . 1.378(3) n C31 C32 . 1.395(3) n C32 C33 . 1.376(4) n C33 C34 . 1.364(4) n C34 C35 . 1.378(5) n C35 C36 . 1.383(4) n _cod_database_code 2007483