#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012422.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_2012422 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m43 _journal_page_last m44 _publ_section_title ; N-formyl-N'-8-quinolinylthioureaferrocene ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Yang, Jia-Xiang' 'Tian, Yu-Peng' 'Liu, Qing-Liang' 'Xie, Yong-Shu' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Razak, Ibrahim Abdul' _chemical_formula_sum 'C21 H17 Fe N3 O S' _chemical_formula_weight 415.29 _symmetry_cell_setting monoclinic 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' _cell_length_a 12.95190(10) _cell_length_b 18.14060(10) _cell_length_c 15.6117(2) _cell_angle_alpha 90.00 _cell_angle_beta 95.2300(10) _cell_angle_gamma 90.00 _cell_volume 3652.78(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.510 _diffrn_ambient_temperature 293(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 Fe1A .07154(3) .13145(2) .73841(2) .03455(11) Uani d . 1 . . Fe S1A -.21583(7) .25926(4) 1.01218(5) .0503(2) Uani d . 1 . . S O1A -.14797(15) .06482(9) .84572(11) .0367(4) Uani d . 1 . . O C1A .1979(2) .0648(2) .7283(2) .0611(9) Uani d . 1 . . C H1AA .2097 .0330 .6794 .073 Uiso calc R 1 . . H C2A .1463(2) .0447(2) .7998(2) .0578(9) Uani d . 1 . . C H2AA .1158 -.0038 .8092 .069 Uiso calc R 1 . . H C3A .1454(2) .1053(2) .8559(2) .0553(9) Uani d . 1 . . C H3AA .1153 .1065 .9112 .066 Uiso calc R 1 . . H C4A .1972(2) .1640(2) .8179(2) .0603(9) Uani d . 1 . . C H4AA .2086 .2134 .8424 .072 Uiso calc R 1 . . H C5A .2292(2) .1393(2) .7390(2) .0642(10) Uani d . 1 . . C H5AA .2670 .1683 .6990 .077 Uiso calc R 1 . . H C6A -.0328(2) .21580(16) .72682(18) .0414(7) Uani d . 1 . . C H6AA -.0282 .2616 .7602 .050 Uiso calc R 1 . . H C7A .0078(2) .20468(18) .64825(19) .0512(8) Uani d . 1 . . C H7AA .0463 .2412 .6176 .061 Uiso calc R 1 . . H C8A -.0128(2) .13100(19) .62120(17) .0487(8) Uani d . 1 . . C H8AA .0077 .1081 .5684 .058 Uiso calc R 1 . . H C9A -.0686(2) .09621(16) .68482(16) .0366(7) Uani d . 1 . . C H9AA -.0938 .0453 .6834 .044 Uiso calc R 1 . . H C10A -.08150(19) .14936(14) .75106(15) .0288(6) Uani d . 1 . . C C11A -.13174(18) .12963(14) .82826(15) .0268(5) Uani d . 1 . . C N1A -.15927(16) .18599(11) .87969(12) .0301(5) Uani d . 1 . . N H1AB -.1455 .2297 .8626 .036 Uiso calc R 1 . . H N2A -.24065(17) .11482(11) .97640(13) .0343(5) Uani d . 1 . . N H2AB -.2259 .0805 .9415 .041 Uiso calc R 1 . . H N3A -.31497(18) -.02042(12) .96117(14) .0382(6) Uani d . 1 . . N C12A -.2066(2) .18200(14) .95613(16) .0301(6) Uani d . 1 . . C C13A -.2960(2) .09047(14) 1.04434(16) .0312(6) Uani d . 1 . . C C14A -.3133(2) .12853(16) 1.11695(17) .0419(7) Uani d . 1 . . C H14A -.2862 .1757 1.1252 .050 Uiso calc R 1 . . H C15A -.3716(2) .09740(18) 1.17953(18) .0490(8) Uani d . 1 . . C H15A -.3823 .1242 1.2287 .059 Uiso calc R 1 . . H C16A -.4126(2) .02860(18) 1.16891(18) .0474(8) Uani d . 1 . . C H16A -.4518 .0090 1.2104 .057 Uiso calc R 1 . . H C17A -.3959(2) -.01300(16) 1.09556(16) .0356(6) Uani d . 1 . . C C18A -.4355(2) -.08471(17) 1.08074(18) .0450(8) Uani d . 1 . . C H18A -.4760 -.1065 1.1200 .054 Uiso calc R 1 . . H C19A -.4143(2) -.12149(16) 1.00960(19) .0481(8) Uani d . 1 . . C H19A -.4397 -.1689 .9993 .058 Uiso calc R 1 . . H C20A -.3535(2) -.08746(16) .95128(18) .0462(8) Uani d . 1 . . C H20A -.3395 -.1138 .9026 .055 Uiso calc R 1 . . H C21A -.33637(19) .01694(14) 1.03281(15) .0298(6) Uani d . 1 . . C Fe1B .02835(3) .16034(2) .27483(3) .03815(12) Uani d . 1 . . Fe S1B .37739(6) -.08294(4) .28157(6) .0504(2) Uani d . 1 . . S O1B .31735(15) .16302(9) .30050(12) .0426(5) Uani d . 1 . . O C1B -.0280(3) .0926(2) .3643(2) .0657(10) Uani d . 1 . . C H1BA -.0313 .0386 .3618 .079 Uiso calc R 1 . . H C2B .0561(3) .1352(2) .40215(19) .0612(10) Uani d . 1 . . C H2BA .1212 .1159 .4305 .073 Uiso calc R 1 . . H C3B .0298(3) .2100(2) .3919(2) .0667(10) Uani d . 1 . . C H3BA .0729 .2521 .4119 .080 Uiso calc R 1 . . H C4B -.0704(3) .2138(2) .3488(2) .0676(10) Uani d . 1 . . C H4BA -.1084 .2592 .3329 .081 Uiso calc R 1 . . H C5B -.1062(3) .1419(2) .3307(2) .0689(11) Uani d . 1 . . C H5BA -.1733 .1284 .3008 .083 Uiso calc R 1 . . H C6B .1306(2) .21790(15) .20936(18) .0451(7) Uani d . 1 . . C H6BA .1724 .2600 .2315 .054 Uiso calc R 1 . . H C7B .0309(3) .22163(17) .16506(19) .0553(9) Uani d . 1 . . C H7BA -.0089 .2667 .1515 .066 Uiso calc R 1 . . H C8B -.0017(2) .14896(16) .14341(17) .0472(8) Uani d . 1 . . C H8BA -.0685 .1352 .1132 .057 Uiso calc R 1 . . H C9B .0767(2) .09905(15) .17597(16) .0386(7) Uani d . 1 . . C H9BA .0745 .0452 .1710 .046 Uiso calc R 1 . . H C10B .1602(2) .14187(14) .21652(16) .0320(6) Uani d . 1 . . C C11B .2579(2) .11820(13) .26322(16) .0298(6) Uani d . 1 . . C N1B .28071(16) .04413(11) .26193(13) .0322(5) Uani d . 1 . . N H1BB .2348 .0168 .2343 .039 Uiso calc R 1 . . H N2B .43615(16) .04981(11) .34568(13) .0327(5) Uani d . 1 . . N H2BB .4186 .0955 .3462 .039 Uiso calc R 1 . . H N3B .53416(18) .16409(13) .41807(15) .0426(6) Uani d . 1 . . N C12B .3689(2) .00699(13) .29968(16) .0310(6) Uani d . 1 . . C C13B .5314(2) .03408(14) .39398(16) .0324(6) Uani d . 1 . . C C14B .5750(2) -.03417(16) .40962(18) .0447(7) Uani d . 1 . . C H14B .5420 -.0763 .3869 .054 Uiso calc R 1 . . H C15B .6704(3) -.03951(19) .4606(2) .0574(9) Uani d . 1 . . C H15B .6994 -.0859 .4715 .069 Uiso calc R 1 . . H C16B .7209(3) .02014(19) .49405(19) .0564(9) Uani d . 1 . . C H16B .7845 .0145 .5262 .068 Uiso calc R 1 . . H C17B .6788(2) .09048(17) .48089(17) .0414(7) Uani d . 1 . . C C18B .7238(3) .15560(19) .51682(19) .0537(9) Uani d . 1 . . C H18B .7875 .1534 .5494 .064 Uiso calc R 1 . . H C19B .6753(3) .22077(19) .50436(19) .0563(9) Uani d . 1 . . C H19B .7048 .2638 .5279 .068 Uiso calc R 1 . . H C20B .5798(2) .22241(17) .45529(19) .0522(8) Uani d . 1 . . C H20B .5460 .2675 .4483 .063 Uiso calc R 1 . . H C21B .5830(2) .09777(15) .43094(16) .0340(6) Uani d . 1 . . C 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 Fe1A .0236(2) .0438(2) .0368(2) -.00398(18) .00555(16) .00292(19) S1A .0734(6) .0270(4) .0511(5) .0042(4) .0090(4) -.0086(3) O1A .0466(12) .0226(10) .0439(11) -.0062(8) .0201(9) -.0036(8) C1A .0313(18) .081(3) .071(2) .0119(18) .0059(16) -.014(2) C2A .0376(19) .065(2) .070(2) .0147(17) .0007(17) .015(2) C3A .0342(18) .088(3) .0422(18) .0052(18) -.0032(14) .0057(19) C4A .0295(18) .088(3) .062(2) -.0118(18) -.0040(15) -.018(2) C5A .0244(17) .096(3) .073(2) -.0124(18) .0094(15) .000(2) C6A .0354(17) .0365(16) .0525(18) -.0021(13) .0049(13) .0116(14) C7A .0457(19) .060(2) .0494(19) -.0017(16) .0114(15) .0256(17) C8A .0433(19) .076(2) .0271(15) -.0024(17) .0050(13) .0050(16) C9A .0291(15) .0502(17) .0308(15) -.0058(13) .0040(11) -.0005(13) C10A .0231(14) .0309(14) .0321(14) -.0017(11) .0009(11) .0049(11) C11A .0206(13) .0262(14) .0337(14) -.0022(11) .0027(10) -.0013(12) N1A .0343(13) .0186(10) .0382(12) -.0023(9) .0079(10) .0024(10) N2A .0426(14) .0243(12) .0382(13) -.0026(10) .0161(10) -.0059(10) N3A .0452(15) .0307(13) .0403(13) -.0050(11) .0123(11) .0004(11) C12A .0272(14) .0265(14) .0362(15) .0030(11) .0000(11) -.0006(12) C13A .0267(14) .0362(15) .0316(14) .0028(12) .0071(11) .0002(12) C14A .0412(17) .0433(17) .0428(17) -.0012(14) .0123(13) -.0081(14) C15A .049(2) .063(2) .0373(17) .0053(17) .0159(14) -.0077(15) C16A .0412(18) .063(2) .0403(17) .0021(16) .0185(13) .0064(16) C17A .0305(15) .0435(17) .0332(15) .0036(13) .0055(11) .0079(13) C18A .0409(18) .0508(19) .0448(18) -.0058(15) .0110(14) .0180(15) C19A .056(2) .0381(17) .0513(19) -.0128(15) .0080(15) .0097(15) C20A .063(2) .0344(16) .0431(17) -.0061(15) .0126(15) -.0019(14) C21A .0264(14) .0346(15) .0290(14) .0027(12) .0059(11) .0039(12) Fe1B .0317(2) .0339(2) .0478(3) .00886(18) -.00152(18) -.00772(19) S1B .0477(5) .0216(4) .0821(6) .0001(3) .0063(4) -.0045(4) O1B .0356(12) .0244(10) .0662(13) .0005(9) -.0033(10) -.0110(9) C1B .075(3) .059(2) .068(2) -.002(2) .032(2) -.0057(19) C2B .056(2) .090(3) .0391(18) .021(2) .0133(16) -.0046(19) C3B .045(2) .085(3) .070(2) .008(2) .0071(17) -.036(2) C4B .048(2) .069(2) .087(3) .0245(19) .0088(19) -.029(2) C5B .036(2) .093(3) .079(3) -.005(2) .0170(17) -.030(2) C6B .050(2) .0267(15) .0566(19) .0005(14) -.0053(15) .0054(14) C7B .057(2) .0409(18) .065(2) .0108(16) -.0118(17) .0067(16) C8B .048(2) .0461(19) .0446(17) .0026(15) -.0135(14) -.0020(14) C9B .0421(18) .0319(15) .0413(16) .0009(13) .0009(13) -.0057(13) C10B .0370(16) .0266(14) .0330(14) .0011(12) .0053(12) -.0007(12) C11B .0304(15) .0248(14) .0356(15) -.0005(11) .0105(11) -.0032(12) N1B .0272(12) .0226(11) .0471(13) -.0034(9) .0053(10) -.0077(10) N2B .0322(13) .0221(11) .0445(13) .0041(10) .0064(10) -.0004(10) N3B .0383(15) .0364(13) .0517(15) .0021(12) -.0038(11) -.0023(12) C12B .0309(15) .0217(13) .0426(15) -.0010(11) .0151(12) .0009(12) C13B .0330(15) .0358(15) .0301(14) .0061(12) .0123(11) .0055(12) C14B .053(2) .0352(16) .0469(17) .0071(14) .0094(14) .0034(14) C15B .065(2) .048(2) .058(2) .0276(18) -.0006(18) .0108(17) C16B .052(2) .064(2) .051(2) .0185(18) -.0087(16) .0085(18) C17B .0374(17) .0515(19) .0351(15) .0056(15) .0018(13) .0089(14) C18B .043(2) .067(2) .0479(19) -.0023(17) -.0126(15) .0056(17) C19B .055(2) .051(2) .059(2) -.0090(17) -.0146(17) -.0029(17) C20B .050(2) .0398(18) .064(2) .0003(15) -.0103(16) -.0034(16) C21B .0328(16) .0408(16) .0292(14) .0028(13) .0079(12) .0026(12) 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 Fe1A C9A . 2.031(3) ? Fe1A C10A . 2.036(3) ? Fe1A C6A . 2.038(3) ? Fe1A C2A . 2.041(3) ? Fe1A C4A . 2.042(3) ? Fe1A C8A . 2.044(3) ? Fe1A C3A . 2.045(3) ? Fe1A C5A . 2.046(3) ? Fe1A C1A . 2.053(3) ? Fe1A C7A . 2.053(3) ? S1A C12A . 1.662(3) yes O1A C11A . 1.229(3) yes C1A C2A . 1.400(4) ? C1A C5A . 1.417(5) ? C1A H1AA . .9800 ? C2A C3A . 1.406(4) ? C2A H2AA . .9800 ? C3A C4A . 1.416(5) ? C3A H3AA . .9800 ? C4A C5A . 1.409(4) ? C4A H4AA . .9800 ? C5A H5AA . .9800 ? C6A C7A . 1.392(4) ? C6A C10A . 1.427(3) ? C6A H6AA . .9800 ? C7A C8A . 1.420(4) ? C7A H7AA . .9800 ? C8A C9A . 1.428(4) ? C8A H8AA . .9800 ? C9A C10A . 1.435(3) ? C9A H9AA . .9800 ? C10A C11A . 1.465(3) ? C11A N1A . 1.367(3) yes N1A C12A . 1.393(3) yes N1A H1AB . .8600 ? N2A C12A . 1.343(3) yes N2A C13A . 1.404(3) yes N2A H2AB . .8600 ? N3A C20A . 1.318(3) yes N3A C21A . 1.358(3) yes C13A C14A . 1.363(3) ? C13A C21A . 1.438(4) ? C14A C15A . 1.407(4) ? C14A H14A . .9300 ? C15A C16A . 1.360(4) ? C15A H15A . .9300 ? C16A C17A . 1.405(4) ? C16A H16A . .9300 ? C17A C18A . 1.410(4) ? C17A C21A . 1.409(3) ? C18A C19A . 1.345(4) ? C18A H18A . .9300 ? C19A C20A . 1.400(4) ? C19A H19A . .9300 ? C20A H20A . .9300 ? Fe1B C6B . 2.034(3) ? Fe1B C10B . 2.035(3) ? Fe1B C3B . 2.036(3) ? Fe1B C2B . 2.039(3) ? Fe1B C4B . 2.045(3) ? Fe1B C7B . 2.046(3) ? Fe1B C9B . 2.046(3) ? Fe1B C5B . 2.046(3) ? Fe1B C1B . 2.045(3) ? Fe1B C8B . 2.063(3) ? S1B C12B . 1.661(3) yes O1B C11B . 1.229(3) yes C1B C5B . 1.416(5) ? C1B C2B . 1.421(5) ? C1B H1BA . .9800 ? C2B C3B . 1.404(5) ? C2B H2BA . .9800 ? C3B C4B . 1.407(5) ? C3B H3BA . .9800 ? C4B C5B . 1.404(5) ? C4B H4BA . .9800 ? C5B H5BA . .9800 ? C6B C7B . 1.410(4) ? C6B C10B . 1.433(4) ? C6B H6BA . .9800 ? C7B C8B . 1.416(4) ? C7B H7BA . .9800 ? C8B C9B . 1.420(4) ? C8B H8BA . .9800 ? C9B C10B . 1.431(4) ? C9B H9BA . .9800 ? C10B C11B . 1.466(4) ? C11B N1B . 1.376(3) yes N1B C12B . 1.408(3) yes N1B H1BB . .8600 ? N2B C12B . 1.328(3) yes N2B C13B . 1.415(3) yes N2B H2BB . .8600 ? N3B C20B . 1.320(3) yes N3B C21B . 1.365(3) yes C13B C14B . 1.373(4) ? C13B C21B . 1.430(4) ? C14B C15B . 1.411(4) ? C14B H14B . .9300 ? C15B C16B . 1.345(4) ? C15B H15B . .9300 ? C16B C17B . 1.396(4) ? C16B H16B . .9300 ? C17B C21B . 1.411(4) ? C17B C18B . 1.411(4) ? C18B C19B . 1.345(4) ? C18B H18B . .9300 ? C19B C20B . 1.395(4) ? C19B H19B . .9300 ? C20B H20B . .9300 ? _cod_database_code 2012422