#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011902.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_2011902 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 375 _journal_page_last 376 _publ_section_title ; Chloro{bis[2-(2-oxido-2-naphthylideneamino)phenyl] disulfide}iron(III) ; loop_ _publ_author_name 'Elmali, Ayhan' 'Elerman, Yal\;c\?in' 'Svoboda, Ingrid' _chemical_formula_moiety 'C34 H22 Cl Fe N2 O2 S2' _chemical_formula_sum 'C34 H22 Cl Fe N2 O2 S2' _chemical_formula_iupac '[Fe Cl (C34 H22 N2 O2 S2)]' _chemical_formula_weight 645.96 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' _cell_length_a 8.558(3) _cell_length_b 12.989(3) _cell_length_c 24.991(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2778.0(13) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.544 _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 C1 .6630(2) .73301(14) .31384(7) .0324(4) Uani d . 1 . . C C2 .6148(3) .69691(17) .36385(8) .0392(5) Uani d . 1 . . C H2 .5525 .7379 .3857 .047 Uiso calc R 1 . . H C3 .6599(3) .60074(17) .38066(8) .0428(5) Uani d . 1 . . C H3 .6281 .5766 .4140 .051 Uiso calc R 1 . . H C4 .7522(3) .53981(16) .34829(9) .0423(5) Uani d . 1 . . C H4 .7849 .4757 .3605 .051 Uiso calc R 1 . . H C5 .7965(3) .57268(15) .29822(8) .0364(4) Uani d . 1 . . C H5 .8574 .5305 .2766 .044 Uiso calc R 1 . . H C6 .7498(2) .66971(14) .27996(8) .0307(4) Uani d . 1 . . C C7 .8002(2) .64240(15) .18932(7) .0341(4) Uani d . 1 . . C H7 .7818 .5735 .1973 .041 Uiso calc R 1 . . H C8 .8363(3) .66746(15) .13501(8) .0358(4) Uani d . 1 . . C C9 .7880(3) .59794(16) .09261(8) .0398(5) Uani d . 1 . . C C10 .7155(3) .50200(19) .10189(9) .0537(6) Uani d . 1 . . C H10 .7068 .4777 .1368 .064 Uiso calc R 1 . . H C11 .6578(4) .4439(2) .06069(11) .0647(8) Uani d . 1 . . C H11 .6113 .3807 .0680 .078 Uiso calc R 1 . . H C12 .6680(4) .4781(2) .00775(11) .0627(7) Uani d . 1 . . C H12 .6250 .4394 -.0199 .075 Uiso calc R 1 . . H C13 .7411(3) .5680(2) -.00263(10) .0552(7) Uani d . 1 . . C H13 .7510 .5898 -.0379 .066 Uiso calc R 1 . . H C14 .8028(3) .62985(18) .03884(8) .0454(5) Uani d . 1 . . C C15 .8752(4) .7256(2) .02764(9) .0589(7) Uani d . 1 . . C H15 .8870 .7460 -.0078 .071 Uiso calc R 1 . . H C16 .9277(3) .78813(19) .06710(10) .0541(7) Uani d . 1 . . C H16 .9796 .8487 .0583 .065 Uiso calc R 1 . . H C17 .9047(3) .76260(16) .12177(9) .0389(5) Uani d . 1 . . C C18 .3952(2) .77534(15) .21298(8) .0378(4) Uani d . 1 . . C C19 .2837(3) .69704(18) .21318(11) .0506(6) Uani d . 1 . . C H19 .2212 .6876 .2432 .061 Uiso calc R 1 . . H C20 .2649(3) .6338(2) .16980(12) .0590(7) Uani d . 1 . . C H20 .1900 .5820 .1705 .071 Uiso calc R 1 . . H C21 .3568(3) .64697(18) .12537(11) .0531(6) Uani d . 1 . . C H21 .3437 .6041 .0959 .064 Uiso calc R 1 . . H C22 .4688(3) .72385(17) .12419(9) .0407(5) Uani d . 1 . . C H22 .5313 .7317 .0940 .049 Uiso calc R 1 . . H C23 .4891(2) .78954(15) .16774(8) .0337(4) Uani d . 1 . . C C24 .6118(2) .92253(14) .12338(8) .0333(4) Uani d . 1 . . C H24 .5380 .9065 .0974 .040 Uiso calc R 1 . . H C25 .7144(2) 1.00621(14) .11135(8) .0346(4) Uani d . 1 . . C C26 .7104(3) 1.05080(16) .05849(8) .0381(5) Uani d . 1 . . C C27 .6413(3) 1.00198(19) .01401(9) .0472(5) Uani d . 1 . . C H27 .5984 .9367 .0181 .057 Uiso calc R 1 . . H C28 .6360(3) 1.0485(2) -.03515(10) .0562(7) Uani d . 1 . . C H28 .5870 1.0154 -.0635 .067 Uiso calc R 1 . . H C29 .7029(3) 1.1445(2) -.04302(10) .0616(7) Uani d . 1 . . C H29 .6985 1.1757 -.0765 .074 Uiso calc R 1 . . H C30 .7750(4) 1.1929(2) -.00148(11) .0579(7) Uani d . 1 . . C H30 .8213 1.2568 -.0071 .070 Uiso calc R 1 . . H C31 .7808(3) 1.14813(17) .04984(9) .0434(5) Uani d . 1 . . C C32 .8559(3) 1.19764(17) .09423(10) .0493(6) Uani d . 1 . . C H32 .8991 1.2627 .0894 .059 Uiso calc R 1 . . H C33 .8659(3) 1.15326(15) .14241(9) .0421(5) Uani d . 1 . . C H33 .9175 1.1876 .1699 .051 Uiso calc R 1 . . H C34 .7992(3) 1.05444(14) .15279(8) .0353(4) Uani d . 1 . . C N1 .60919(19) .86619(12) .16632(6) .0320(3) Uani d . 1 . . N N2 .79098(19) .70777(11) .22836(6) .0309(3) Uani d . 1 . . N O1 .81454(19) 1.01521(10) .20029(6) .0390(3) Uani d . 1 . . O O2 .94517(18) .83141(11) .15752(6) .0412(3) Uani d . 1 . . O S1 .62204(6) .86184(4) .294950(19) .03709(12) Uani d . 1 . . S S2 .39412(7) .85892(5) .26873(2) .04634(14) Uani d . 1 . . S Cl1 .98794(6) .88678(4) .28787(2) .04487(13) Uani d . 1 . . Cl Fe1 .81711(3) .870103(19) .216916(11) .03199(8) Uani d . 1 . . Fe 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 C1 .0348(10) .0295(9) .0331(9) -.0004(8) -.0030(8) -.0003(7) C2 .0399(12) .0448(12) .0329(10) -.0029(10) -.0006(9) -.0025(8) C3 .0516(14) .0447(11) .0321(9) -.0118(10) -.0004(9) .0074(8) C4 .0515(13) .0325(10) .0428(11) -.0041(9) -.0077(10) .0087(9) C5 .0418(12) .0293(9) .0380(10) -.0007(9) -.0012(9) .0007(8) C6 .0321(10) .0282(8) .0318(9) -.0041(7) -.0012(8) .0018(7) C7 .0401(11) .0256(8) .0366(9) .0009(8) .0019(9) .0020(7) C8 .0401(12) .0308(9) .0364(10) .0052(9) .0059(9) .0024(7) C9 .0431(13) .0361(10) .0401(10) .0079(9) .0089(9) -.0010(8) C10 .0762(19) .0429(12) .0420(11) -.0085(13) .0079(12) -.0046(10) C11 .081(2) .0533(15) .0594(15) -.0139(14) .0091(14) -.0147(12) C12 .0697(19) .0690(18) .0496(13) .0069(16) -.0048(13) -.0205(12) C13 .0620(17) .0678(17) .0360(11) .0157(14) .0043(11) -.0052(11) C14 .0525(14) .0450(11) .0386(10) .0136(12) .0100(10) -.0014(9) C15 .082(2) .0556(14) .0391(12) .0107(14) .0217(12) .0082(11) C16 .0676(18) .0423(12) .0523(13) -.0013(12) .0263(12) .0089(11) C17 .0369(12) .0344(10) .0453(11) .0037(9) .0105(9) .0024(9) C18 .0341(10) .0365(10) .0429(10) .0025(8) .0001(9) .0086(9) C19 .0400(12) .0501(12) .0619(13) -.0074(10) .0046(11) .0169(11) C20 .0470(14) .0431(12) .0869(18) -.0164(12) -.0040(13) .0145(14) C21 .0538(15) .0389(12) .0666(15) -.0104(11) -.0118(12) -.0030(11) C22 .0422(12) .0356(10) .0444(11) -.0018(10) -.0034(10) .0017(9) C23 .0325(11) .0291(9) .0395(10) -.0002(8) -.0020(8) .0060(8) C24 .0346(11) .0283(9) .0370(9) .0001(8) .0000(8) .0008(8) C25 .0365(12) .0258(9) .0413(10) -.0004(8) .0004(9) .0033(8) C26 .0349(12) .0354(10) .0440(11) .0030(9) .0036(9) .0076(8) C27 .0492(15) .0501(13) .0424(11) -.0088(11) .0016(10) .0067(10) C28 .0515(16) .0743(17) .0426(12) -.0073(14) -.0004(11) .0079(12) C29 .0613(17) .0754(18) .0482(12) .0017(15) .0037(12) .0269(13) C30 .0583(17) .0525(14) .0631(15) -.0043(13) .0094(13) .0234(12) C31 .0405(12) .0367(11) .0530(12) -.0001(10) .0061(10) .0103(9) C32 .0509(15) .0299(10) .0670(14) -.0047(10) .0058(12) .0117(10) C33 .0445(12) .0259(9) .0560(12) -.0041(9) -.0037(10) .0014(9) C34 .0366(11) .0256(9) .0437(10) .0027(8) .0011(9) .0023(8) N1 .0315(8) .0262(7) .0382(8) -.0021(7) .0007(7) .0027(7) N2 .0322(9) .0269(7) .0335(7) .0004(6) .0015(7) .0026(6) O1 .0504(9) .0244(6) .0423(7) -.0017(6) -.0049(7) .0010(5) O2 .0399(8) .0332(7) .0504(8) -.0030(6) .0099(7) .0010(6) S1 .0435(3) .0296(2) .0382(2) .0062(2) .0011(2) -.0015(2) S2 .0385(3) .0548(3) .0457(3) .0139(3) .0044(2) .0011(3) Cl1 .0434(3) .0380(3) .0532(3) -.0043(2) -.0130(2) .0061(2) Fe1 .03431(15) .02348(12) .03819(14) -.00129(11) -.00098(12) .00242(11) 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 C1 C6 . 1.394(3) ? C1 C2 . 1.397(3) ? C1 S1 . 1.7738(19) ? C2 C3 . 1.373(3) ? C2 H2 . .9300 ? C3 C4 . 1.380(3) ? C3 H3 . .9300 ? C4 C5 . 1.376(3) ? C4 H4 . .9300 ? C5 C6 . 1.399(3) ? C5 H5 . .9300 ? C6 N2 . 1.425(2) ? C7 N2 . 1.296(2) ? C7 C8 . 1.430(3) ? C7 H7 . .9300 ? C8 C17 . 1.407(3) ? C8 C9 . 1.452(3) ? C9 C10 . 1.411(3) ? C9 C14 . 1.412(3) ? C10 C11 . 1.369(4) ? C10 H10 . .9300 ? C11 C12 . 1.398(4) ? C11 H11 . .9300 ? C12 C13 . 1.350(4) ? C12 H12 . .9300 ? C13 C14 . 1.414(3) ? C13 H13 . .9300 ? C14 C15 . 1.417(4) ? C15 C16 . 1.354(4) ? C15 H15 . .9300 ? C16 C17 . 1.420(3) ? C16 H16 . .9300 ? C17 O2 . 1.310(3) ? C18 C19 . 1.395(3) ? C18 C23 . 1.399(3) ? C18 S2 . 1.766(2) ? C19 C20 . 1.370(4) ? C19 H19 . .9300 ? C20 C21 . 1.371(4) ? C20 H20 . .9300 ? C21 C22 . 1.385(3) ? C21 H21 . .9300 ? C22 C23 . 1.394(3) ? C22 H22 . .9300 ? C23 N1 . 1.431(2) ? C24 N1 . 1.299(2) ? C24 C25 . 1.430(3) ? C24 H24 . .9300 ? C25 C34 . 1.411(3) ? C25 C26 . 1.443(3) ? C26 C27 . 1.410(3) ? C26 C31 . 1.417(3) ? C27 C28 . 1.370(3) ? C27 H27 . .9300 ? C28 C29 . 1.386(4) ? C28 H28 . .9300 ? C29 C30 . 1.361(4) ? C29 H29 . .9300 ? C30 C31 . 1.410(3) ? C30 H30 . .9300 ? C31 C32 . 1.434(3) ? C32 C33 . 1.338(3) ? C32 H32 . .9300 ? C33 C34 . 1.428(3) ? C33 H33 . .9300 ? C34 O1 . 1.298(2) ? N1 Fe1 . 2.1834(17) y N2 Fe1 . 2.1396(16) y O1 Fe1 . 1.9302(14) y O2 Fe1 . 1.9122(15) y S1 S2 . 2.0580(10) y S1 Fe1 . 2.5694(7) y Cl1 Fe1 . 2.3084(7) y