data_2009135 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1762 _journal_page_last 1764 _publ_section_title ; 1,1'-Diacetylferrocene bis(thiosemicarbazone) monohydrate ; loop_ _publ_author_name 'Wen Xiao' 'Zhong-Lin Lu' 'Rui-Ying Li' 'Cheng-Xong Su' 'Bei-Sheng Kang' 'S. Shanmuga Sundara Raj' 'Hoong-Kun Fun' _chemical_formula_sum 'C16 H22 Fe N6 O S2' _chemical_formula_iupac '[Fe (C8 H10 N3 S)2] , H2 O' _chemical_formula_weight 434.37 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' 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 29.0676(2) _cell_length_b 8.80130(10) _cell_length_c 18.44700(10) _cell_angle_alpha 90.00 _cell_angle_beta 125.9780(10) _cell_angle_gamma 90.00 _cell_volume 3819.09(5) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.511 _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 Fe1 .137062(9) .46447(3) .366253(15) .03011(6) Uani d . 1 . . Fe S1 .00288(2) -.20160(6) .45250(4) .05009(13) Uani d . 1 . . S S2 .175394(17) .07205(5) .75890(3) .03835(10) Uani d . 1 . . S N1 .06817(5) .08200(15) .37101(9) .0314(3) Uani d . 1 . . N N2 .06260(6) -.02165(16) .42170(9) .0348(3) Uani d . 1 . . N N3 -.03391(6) -.0130(2) .31818(11) .0484(4) Uani d . 1 . . N N4 .15776(6) .37979(17) .59024(9) .0373(3) Uani d . 1 . . N N5 .14449(6) .27609(18) .63203(9) .0374(3) Uani d . 1 . . N N6 .23890(7) .2743(3) .74717(13) .0525(4) Uani d . 1 . . N C1 .07853(7) .3177(2) .27065(11) .0404(4) Uani d . 1 . . C C2 .10193(10) .4085(3) .23570(13) .0507(5) Uani d . 1 . . C C3 .16126(10) .3834(3) .28898(15) .0522(5) Uani d . 1 . . C C4 .17528(8) .2772(2) .35661(14) .0423(4) Uani d . 1 . . C C5 .12379(6) .23335(19) .34568(11) .0335(3) Uani d . 1 . . C C6 .11906(6) .12392(17) .40093(10) .0310(3) Uani d . 1 . . C C7 .17228(8) .0661(3) .48559(15) .0461(4) Uani d . 1 . . C C8 .01032(6) -.07049(18) .39339(11) .0327(3) Uani d . 1 . . C C9 .09374(8) .6183(2) .38842(13) .0418(4) Uani d . 1 . . C C10 .12591(10) .6944(2) .36373(15) .0477(4) Uani d . 1 . . C C11 .18403(9) .6573(2) .42706(14) .0459(4) Uani d . 1 . . C C12 .18873(8) .5580(2) .49199(12) .0388(4) Uani d . 1 . . C C13 .13251(7) .53338(18) .46837(11) .0333(3) Uani d . 1 . . C C14 .11669(7) .43278(18) .51381(11) .0327(3) Uani d . 1 . . C C15 .05501(8) .3978(3) .46773(15) .0472(4) Uani d . 1 . . C C16 .18749(6) .21608(19) .71077(10) .0340(3) Uani d . 1 . . C O1W .14081(8) -.1773(2) .59997(11) .0610(4) Uani d . 1 . . O H12 .2246(10) .514(3) .5446(16) .054(6) Uiso d . 1 . . H H4 .2113(10) .244(3) .4009(15) .051(6) Uiso d . 1 . . H H9 .0528(9) .622(2) .3545(14) .044(5) Uiso d . 1 . . H H1N2 .0938(10) -.064(3) .4724(16) .056(7) Uiso d . 1 . . H H2N3 -.0283(10) .048(3) .2862(16) .053(6) Uiso d . 1 . . H H2N6 .2651(11) .242(3) .7954(18) .061(7) Uiso d . 1 . . H H3 .1884(10) .438(3) .2863(15) .055(6) Uiso d . 1 . . H H10 .1083(10) .757(3) .3103(16) .057(6) Uiso d . 1 . . H H1N5 .1125(9) .241(3) .6089(14) .046(6) Uiso d . 1 . . H H1 .0393(10) .314(3) .2474(15) .053(6) Uiso d . 1 . . H H2 .0832(10) .479(3) .1881(17) .059(7) Uiso d . 1 . . H H11 .2146(10) .688(3) .4259(15) .055(6) Uiso d . 1 . . H H1N3 -.0685(10) -.031(3) .3020(15) .052(6) Uiso d . 1 . . H H15C .0476(12) .289(4) .4647(19) .081(9) Uiso d . 1 . . H H15B .0455(12) .434(3) .4998(19) .069(8) Uiso d . 1 . . H H7B .1721(14) -.036(4) .487(2) .098(11) Uiso d . 1 . . H H1N6 .2436(10) .343(3) .7228(16) .055(7) Uiso d . 1 . . H H15A .0335(13) .443(4) .414(2) .087(9) Uiso d . 1 . . H H1W1 .1449(12) -.119(4) .638(2) .077(9) Uiso d . 1 . . H H7A .2030(15) .095(4) .496(2) .105(11) Uiso d . 1 . . H H7C .1744(16) .087(4) .533(3) .118(13) Uiso d . 1 . . H H2W1 .1079(16) -.221(4) .577(2) .103(12) Uiso d . 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 Fe1 .02975(10) .02907(11) .03392(11) -.00654(8) .02005(9) -.00174(8) S1 .0432(2) .0509(3) .0591(3) .00106(19) .0316(2) .0209(2) S2 .03445(19) .0438(2) .03548(19) .00544(16) .01979(16) .00768(17) N1 .0275(5) .0294(6) .0346(6) -.0042(5) .0167(5) .0003(5) N2 .0279(6) .0337(7) .0373(7) -.0001(5) .0162(5) .0076(5) N3 .0277(6) .0607(11) .0470(8) -.0028(6) .0165(6) .0182(8) N4 .0370(7) .0398(8) .0373(7) -.0035(6) .0230(6) .0022(6) N5 .0306(6) .0433(8) .0358(7) -.0019(6) .0181(6) .0065(6) N6 .0324(7) .0674(12) .0461(9) -.0065(7) .0166(7) .0101(9) C1 .0363(8) .0445(9) .0336(7) -.0136(7) .0167(7) -.0038(7) C2 .0619(12) .0541(12) .0376(9) -.0180(10) .0301(9) -.0043(8) C3 .0665(12) .0515(11) .0659(12) -.0195(10) .0541(11) -.0144(10) C4 .0384(8) .0381(9) .0612(11) -.0090(7) .0352(9) -.0122(8) C5 .0305(7) .0315(7) .0383(7) -.0096(6) .0202(6) -.0085(6) C6 .0271(6) .0269(7) .0358(7) -.0049(5) .0167(6) -.0071(6) C7 .0272(7) .0453(11) .0493(10) -.0030(7) .0133(7) .0030(8) C8 .0303(7) .0308(7) .0381(7) -.0011(5) .0206(6) .0015(6) C9 .0484(9) .0345(8) .0509(10) .0082(7) .0338(8) .0084(7) C10 .0688(13) .0278(8) .0587(11) .0017(8) .0442(11) .0081(8) C11 .0565(11) .0355(9) .0551(10) -.0206(8) .0381(9) -.0107(8) C12 .0401(8) .0367(9) .0398(8) -.0139(7) .0236(7) -.0081(7) C13 .0395(7) .0273(7) .0382(7) -.0034(6) .0257(6) -.0024(6) C14 .0362(7) .0308(7) .0369(7) -.0007(6) .0247(6) -.0006(6) C15 .0362(8) .0567(13) .0505(10) .0021(8) .0265(8) .0160(9) C16 .0313(7) .0392(8) .0320(7) .0021(6) .0190(6) -.0015(6) O1W .0539(9) .0672(11) .0427(8) .0005(8) .0177(7) -.0026(8) 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 Fe1 C1 . 2.037(2) ? Fe1 C10 . 2.046(2) ? Fe1 C9 . 2.047(2) ? Fe1 C2 . 2.049(2) ? Fe1 C11 . 2.050(2) ? Fe1 C4 . 2.053(2) ? Fe1 C3 . 2.053(2) ? Fe1 C12 . 2.054(2) ? Fe1 C13 . 2.056(2) ? Fe1 C5 . 2.064(2) ? S1 C8 . 1.687(2) y S2 C16 . 1.699(2) y N1 C6 . 1.292(2) y N1 N2 . 1.382(2) y N2 C8 . 1.354(2) y N3 C8 . 1.318(2) y N4 C14 . 1.286(2) y N4 N5 . 1.388(2) y N5 C16 . 1.348(2) y N6 C16 . 1.330(2) y C1 C2 . 1.425(3) ? C1 C5 . 1.435(2) ? C2 C3 . 1.413(3) ? C3 C4 . 1.414(3) ? C4 C5 . 1.441(2) ? C5 C6 . 1.466(2) ? C6 C7 . 1.501(2) ? C9 C10 . 1.425(3) ? C9 C13 . 1.432(2) ? C10 C11 . 1.417(3) ? C11 C12 . 1.423(3) ? C12 C13 . 1.439(2) ? C13 C14 . 1.467(2) ? C14 C15 . 1.497(2) ?