#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010687.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_2010687 loop_ _publ_author_name 'Challen, Paul R.' 'McConville, David B.' 'Youngs, Wiley J.' _publ_section_title ; One-dimensional chains in sodium tetraphenylphosphonium bis(2- mercapto-4-methylphenolato-O,S)oxovanadate(IV) ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 310 _journal_page_last 311 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac 'Na(C24 H20 P)[V(C7 H6 OS )2 O]' _chemical_formula_moiety ' Na+ , C24 H20 P+ , C14 H12 O3 S2 V 2-' _chemical_formula_sum 'C38 H32 Na O3 P S2 V' _chemical_formula_weight 705.66 _space_group_IT_number 14 _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 90.00 _cell_angle_beta 90.01(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 13.888(3) _cell_length_b 10.947(2) _cell_length_c 22.330(5) _cell_measurement_temperature 129 _cell_volume 3394.9(13) _diffrn_ambient_temperature 129 _exptl_crystal_density_diffrn 1.381 _refine_ls_R_factor_obs .0328 _refine_ls_wR_factor_obs .0693 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C38 H32 Na1 O3 P1 S2 V1' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 2010687 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 V .0161(2) .0129(2) .0191(2) .0002(2) -.0020(2) .0010(2) Na .0177(5) .0173(5) .0314(6) -.0031(4) .0018(4) -.0039(4) S1 .0323(4) .0163(3) .0220(3) -.0047(3) .0030(3) -.0035(3) S2 .0201(3) .0163(3) .0310(3) -.0022(3) -.0077(3) -.0020(3) O1 .0155(8) .0134(8) .0232(9) .0008(7) .0022(7) -.0006(7) O2 .0118(8) .0138(9) .0262(9) -.0006(7) .0004(7) -.0007(7) O3 .0180(8) .0178(9) .0190(8) .0013(7) -.0013(6) .0009(7) C1 .0247(13) .0148(13) .0164(12) .0007(11) .0024(10) .0022(11) C2 .0172(12) .0162(13) .0144(12) .0041(11) .0006(9) .0044(10) C3 .0222(13) .0146(13) .0175(12) .0031(11) .0022(10) .0009(11) C4 .0211(13) .0237(14) .0253(14) .0000(12) .0059(11) .0066(12) C5 .0262(14) .029(2) .0279(14) .0079(12) .0106(11) .0044(13) C6 .037(2) .0177(14) .0237(13) .0046(12) .0100(11) -.0029(12) C7 .036(2) .041(2) .063(2) .009(2) .026(2) -.004(2) C8 .0201(12) .0181(13) .0185(12) -.0018(11) -.0055(10) .0043(11) C9 .0143(12) .0191(13) .0175(12) -.0009(10) -.0036(9) .0079(11) C10 .0172(13) .0184(13) .0233(13) -.0013(11) -.0005(10) .0046(11) C11 .0193(13) .033(2) .0193(13) .0042(12) .0032(10) .0050(12) C12 .0164(13) .040(2) .0200(13) -.0056(13) .0004(10) .0051(13) C13 .0224(13) .0264(15) .0219(13) -.0113(12) -.0040(10) .0045(12) C14 .0187(14) .057(2) .033(2) -.0064(14) .0028(12) .0021(15) P .0188(3) .0159(3) .0133(3) -.0027(3) .0002(2) .0002(3) C15 .0178(12) .0193(13) .0144(12) -.0014(11) .0063(10) -.0020(11) C16 .0254(14) .0230(14) .0186(13) -.0006(12) .0016(11) -.0018(11) C17 .0314(15) .0218(15) .030(2) .0037(12) .0064(12) -.0003(12) C18 .036(2) .0197(14) .035(2) -.0072(13) .0123(13) -.0105(13) C19 .0294(15) .030(2) .0236(14) -.0084(13) .0013(11) -.0080(13) C20 .0251(14) .0234(14) .0184(13) -.0020(12) -.0006(10) -.0009(12) C21 .0146(11) .0137(12) .0140(11) .0017(10) -.0012(9) .0020(10) C22 .0181(12) .0173(13) .0176(12) .0008(11) -.0041(10) -.0018(11) C23 .0132(12) .0212(14) .0221(13) -.0022(11) .0000(10) .0041(11) C24 .0119(11) .0294(14) .0146(12) .0064(11) .0010(9) .0008(11) C25 .0189(12) .0179(13) .0191(12) .0056(11) -.0036(10) -.0040(11) C26 .0183(12) .0144(13) .0229(13) -.0010(11) -.0004(10) .0032(11) C27 .0214(12) .0171(13) .0149(12) -.0035(11) .0014(10) -.0041(11) C28 .0231(13) .0241(14) .0149(12) -.0011(11) .0025(10) -.0030(11) C29 .0250(13) .034(2) .0179(13) .0024(13) -.0048(10) -.0075(12) C30 .0169(13) .035(2) .0289(15) -.0023(12) .0024(11) -.0117(13) C31 .0241(14) .0265(15) .032(2) -.0097(12) .0072(11) -.0030(13) C32 .0246(13) .0244(14) .0187(13) -.0048(12) .0005(10) .0004(11) C33 .0227(13) .0203(13) .0191(13) -.0087(11) -.0061(10) .0039(11) C34 .0282(14) .0210(14) .0248(14) -.0009(12) -.0049(11) .0026(12) C35 .037(2) .0225(15) .039(2) .0008(13) -.0126(13) .0035(13) C36 .047(2) .024(2) .035(2) -.0086(14) -.0177(14) .0116(13) C37 .040(2) .034(2) .0190(14) -.0165(14) -.0083(12) .0074(13) C38 .0309(15) .0251(15) .0202(13) -.0086(12) -.0051(11) .0021(12) 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 V .65993(3) .54295(4) .21782(2) .01605(10) Uani d . 1 . V Na .68926(6) .82949(8) .24921(4) .0222(2) Uani d . 1 . Na S1 .73781(5) .43502(6) .13868(3) .0236(2) Uani d . 1 . S S2 .51155(4) .44553(6) .19729(3) .02245(15) Uani d . 1 . S O1 .74978(10) .67348(14) .19462(7) .0174(4) Uani d . 1 . O O2 .57844(10) .67921(14) .24365(7) .0173(4) Uani d . 1 . O O3 .70306(10) .47735(14) .27704(6) .0182(4) Uani d . 1 . O C1 .8408(2) .5300(2) .13837(10) .0186(5) Uani d . 1 . C C2 .8328(2) .6438(2) .16657(10) .0159(5) Uani d . 1 . C C3 .9112(2) .7227(2) .16681(10) .0181(5) Uani d . 1 . C H3 .9061(2) .8004(2) .18542(10) .022 Uiso calc R 1 . H C4 .9978(2) .6876(2) .13965(11) .0234(6) Uani d . 1 . C H4 1.0512(2) .7418(2) .14033(11) .028 Uiso calc R 1 . H C5 1.0068(2) .5747(2) .11170(11) .0278(6) Uani d . 1 . C C6 .9278(2) .4965(2) .11120(10) .0262(6) Uani d . 1 . C H6 .9330(2) .4192(2) .09213(10) .031 Uiso calc R 1 . H C7 1.1008(2) .5358(3) .08260(14) .0469(8) Uani d . 1 . C H7A 1.1547(2) .5774(13) .1024(6) .070 Uiso calc R 1 . H H7B 1.0998(6) .5578(16) .0401(2) .070 Uiso calc R 1 . H H7C 1.1086(7) .4472(4) .0866(7) .070 Uiso calc R 1 . H C8 .4400(2) .5532(2) .23543(10) .0189(5) Uani d . 1 . C C9 .4839(2) .6618(2) .25481(10) .0170(5) Uani d . 1 . C C10 .4293(2) .7499(2) .28388(10) .0196(5) Uani d . 1 . C H10 .4589(2) .8228(2) .29784(10) .024 Uiso calc R 1 . H C11 .3305(2) .7312(2) .29262(10) .0239(6) Uani d . 1 . C H11 .2935(2) .7921(2) .31239(10) .029 Uiso calc R 1 . H C12 .2859(2) .6256(3) .27293(10) .0255(6) Uani d . 1 . C C13 .3418(2) .5374(2) .24489(10) .0236(6) Uani d . 1 . C H13 .3120(2) .4639(2) .23178(10) .028 Uiso calc R 1 . H C14 .1780(2) .6075(3) .27907(12) .0361(7) Uani d . 1 . C H14A .1480(2) .6842(5) .2919(7) .054 Uiso calc R 1 . H H14B .1652(2) .5439(11) .3089(6) .054 Uiso calc R 1 . H H14C .1510(3) .5827(16) .2404(2) .054 Uiso calc R 1 . H P .71640(4) 1.02550(6) .02564(3) .01600(14) Uani d . 1 . P C15 .7062(2) .8749(2) -.00567(10) .0172(5) Uani d . 1 . C C16 .7547(2) .7781(2) .02163(11) .0223(6) Uani d . 1 . C H16 .7969(2) .7934(2) .05426(11) .027 Uiso calc R 1 . H C17 .7414(2) .6602(2) .00126(11) .0278(6) Uani d . 1 . C H17 .7741(2) .5943(2) .02007(11) .033 Uiso calc R 1 . H C18 .6807(2) .6382(2) -.04637(12) .0303(6) Uani d . 1 . C H18 .6722(2) .5571(2) -.06046(12) .036 Uiso calc R 1 . H C19 .6324(2) .7327(2) -.07372(11) .0277(6) Uani d . 1 . C H19 .5912(2) .7163(2) -.10670(11) .033 Uiso calc R 1 . H C20 .6435(2) .8519(2) -.05344(10) .0223(6) Uani d . 1 . C H20 .6090(2) .9169(2) -.07174(10) .027 Uiso calc R 1 . H C21 .65173(15) 1.0271(2) .09516(9) .0141(5) Uani d . 1 . C C22 .5925(2) .9313(2) .11212(10) .0177(5) Uani d . 1 . C H22 .5855(2) .8618(2) .08700(10) .021 Uiso calc R 1 . H C23 .5434(2) .9380(2) .16642(10) .0188(5) Uani d . 1 . C H23 .5031(2) .8726(2) .17878(10) .023 Uiso calc R 1 . H C24 .55359(15) 1.0404(2) .20237(10) .0186(5) Uani d . 1 . C H24 .52029(15) 1.0445(2) .23948(10) .022 Uiso calc R 1 . H C25 .6115(2) 1.1365(2) .18491(10) .0186(5) Uani d . 1 . C H25 .6169(2) 1.2070(2) .20950(10) .022 Uiso calc R 1 . H C26 .6617(2) 1.1298(2) .13141(10) .0185(5) Uani d . 1 . C H26 .7027(2) 1.1950(2) .11951(10) .022 Uiso calc R 1 . H C27 .8392(2) 1.0667(2) .04167(9) .0178(5) Uani d . 1 . C C28 .8819(2) 1.0197(2) .09313(10) .0207(6) Uani d . 1 . C H28 .8463(2) .9677(2) .11903(10) .025 Uiso calc R 1 . H C29 .9766(2) 1.0493(2) .10642(10) .0256(6) Uani d . 1 . C H29 1.0064(2) 1.0168(2) .14126(10) .031 Uiso calc R 1 . H C30 1.0277(2) 1.1262(2) .06883(11) .0269(6) Uani d . 1 . C H30 1.0924(2) 1.1466(2) .07824(11) .032 Uiso calc R 1 . H C31 .9858(2) 1.1734(2) .01799(11) .0276(6) Uani d . 1 . C H31 1.0216(2) 1.2260(2) -.00750(11) .033 Uiso calc R 1 . H C32 .8912(2) 1.1443(2) .00400(10) .0226(6) Uani d . 1 . C H32 .8620(2) 1.1769(2) -.03098(10) .027 Uiso calc R 1 . H C33 .6662(2) 1.1363(2) -.02472(10) .0207(6) Uani d . 1 . C C34 .5990(2) 1.2203(2) -.00404(11) .0247(6) Uani d . 1 . C H34 .5770(2) 1.2160(2) .03617(11) .030 Uiso calc R 1 . H C35 .5640(2) 1.3104(2) -.04192(12) .0330(7) Uani d . 1 . C H35 .5180(2) 1.3678(2) -.02773(12) .040 Uiso calc R 1 . H C36 .5961(2) 1.3164(3) -.10009(12) .0352(7) Uani d . 1 . C H36 .5726(2) 1.3786(3) -.12587(12) .042 Uiso calc R 1 . H C37 .6622(2) 1.2331(3) -.12140(11) .0308(7) Uani d . 1 . C H37 .6839(2) 1.2381(3) -.16168(11) .037 Uiso calc R 1 . H C38 .6972(2) 1.1420(2) -.08422(10) .0254(6) Uani d . 1 . C H38 .7419(2) 1.0837(2) -.09906(10) .030 Uiso calc R 1 . H 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 V O3 . 1.6194(15) yes V O2 . 1.959(2) yes V O1 . 1.967(2) yes V S2 . 2.3652(8) yes V S1 . 2.3853(8) yes V Na 2_645 3.2232(11) no V Na . 3.2398(12) no Na O2 . 2.256(2) yes Na O1 . 2.260(2) yes Na O3 2_655 2.281(2) yes Na S1 2_655 2.9371(12) yes Na C23 . 2.988(2) no Na V 2_655 3.2232(11) no S1 C1 . 1.768(2) no S1 Na 2_645 2.9371(12) no S2 C8 . 1.761(2) no O1 C2 . 1.352(2) no O2 C9 . 1.350(3) no O3 Na 2_645 2.281(2) no C1 C6 . 1.402(3) no C1 C2 . 1.401(3) no C2 C3 . 1.390(3) no C3 C4 . 1.401(3) no C4 C5 . 1.390(3) no C5 C6 . 1.392(3) no C5 C7 . 1.519(3) no C8 C13 . 1.392(3) no C8 C9 . 1.405(3) no C9 C10 . 1.388(3) no C10 C11 . 1.401(3) no C11 C12 . 1.383(4) no C12 C13 . 1.389(3) no C12 C14 . 1.518(3) no P C15 . 1.796(2) no P C21 . 1.794(2) no P C27 . 1.800(2) no P C33 . 1.795(2) no C15 C20 . 1.400(3) no C15 C16 . 1.395(3) no C16 C17 . 1.381(3) no C17 C18 . 1.378(4) no C18 C19 . 1.376(4) no C19 C20 . 1.390(3) no C21 C22 . 1.386(3) no C21 C26 . 1.393(3) no C22 C23 . 1.393(3) no C23 C24 . 1.386(3) no C24 C25 . 1.381(3) no C25 C26 . 1.385(3) no C27 C28 . 1.391(3) no C27 C32 . 1.397(3) no C28 C29 . 1.387(3) no C29 C30 . 1.384(3) no C30 C31 . 1.377(3) no C31 C32 . 1.387(3) no C33 C34 . 1.389(3) no C33 C38 . 1.398(3) no C34 C35 . 1.388(3) no C35 C36 . 1.375(4) no C36 C37 . 1.379(4) no C37 C38 . 1.385(3) no