#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011146.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_2011146 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 771 _journal_page_last 774 _publ_section_title ; Three new Zn^II^ sulfate complexes ; loop_ _publ_author_name "Harvey, Miguel" "Baggio, Sergio" "Mombr\'u, Alvaro" "Baggio, Ricardo" ' Tri-aqua(zinc(II) 1,10-phenanthroline sulfate), hydrate ' _chemical_formula_moiety 'C12 H14 N2 S O7 Zn, H2 O' _chemical_formula_sum 'C12 H16 N2 O8 S Zn' _chemical_formula_iupac '[Zn (SO4 ) (C12 H8 N2) (H2 O)3 ] , H2 O' _chemical_formula_weight 413.70 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.641(3) _cell_length_b 11.600(3) _cell_length_c 8.0460(10) _cell_angle_alpha 92.11 _cell_angle_beta 103.77(3) _cell_angle_gamma 92.06 _cell_volume 782.0(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.757 _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 Zn .75855(3) .696082(17) .19472(3) .02241(12) Uani d . 1 . . Zn S .55260(6) .65281(4) -.22243(6) .02304(14) Uani d . 1 . . S O1 .6041(2) .71481(15) -.3561(2) .0407(4) Uani d . 1 . . O O2 .37763(19) .63521(14) -.2675(2) .0332(3) Uani d . 1 . . O O3 .6043(2) .71755(13) -.05536(19) .0317(3) Uani d . 1 . . O O4 .6233(2) .53596(13) -.2069(2) .0310(3) Uani d . 1 . . O N1 .7612(2) .87486(15) .2673(2) .0238(3) Uani d . 1 . . N N2 .9720(2) .76087(14) .1332(2) .0241(3) Uani d . 1 . . N C1 .6520(3) .9311(2) .3271(3) .0332(5) Uani d . 1 . . C H1C .5583 .8886 .3394 .080 Uiso d R 1 . . H C2 .6696(3) 1.0497(2) .3727(3) .0402(6) Uani d . 1 . . C H2C .5869 1.0879 .4113 .080 Uiso d R 1 . . H C3 .8053(3) 1.11001(19) .3617(3) .0383(6) Uani d . 1 . . C H3C .8198 1.1907 .3953 .080 Uiso d R 1 . . H C4 .9235(3) 1.05338(17) .3004(3) .0297(5) Uani d . 1 . . C C5 1.0680(3) 1.10968(19) .2809(3) .0361(5) Uani d . 1 . . C H5A 1.0901 1.1896 .3172 .080 Uiso d R 1 . . H C6 1.1734(3) 1.0531(2) .2131(3) .0362(5) Uani d . 1 . . C H6A 1.2683 1.0935 .1998 .080 Uiso d R 1 . . H C7 1.1460(3) .93304(19) .1606(3) .0284(4) Uani d . 1 . . C C8 1.2506(3) .8698(2) .0862(3) .0345(5) Uani d . 1 . . C H8A 1.3463 .9069 .0688 .080 Uiso d R 1 . . H C9 1.2154(3) .7557(2) .0387(3) .0368(5) Uani d . 1 . . C H9A 1.2864 .7118 -.0110 .080 Uiso d R 1 . . H C10 1.0742(3) .70396(19) .0640(3) .0328(5) Uani d . 1 . . C H10A 1.0503 .6238 .0303 .080 Uiso d R 1 . . H C11 1.0071(2) .87362(16) .1809(2) .0226(4) Uani d . 1 . . C C12 .8932(3) .93490(16) .2522(2) .0232(4) Uani d . 1 . . C O1W .9181(2) .65373(15) .4379(2) .0309(3) Uani d . 1 . . O H1WA 1.003(4) .625(3) .420(4) .045(8) Uiso d . 1 . . H H1WB .879(4) .610(3) .485(4) .034(8) Uiso d . 1 . . H O2W .7791(2) .52569(13) .1176(2) .0306(3) Uani d . 1 . . O H2WA .721(5) .523(4) .025(6) .069(12) Uiso d . 1 . . H H2WB .735(4) .480(3) .170(4) .040(8) Uiso d . 1 . . H O3W .5696(2) .66139(14) .3062(2) .0301(3) Uani d . 1 . . O H3WA .508(4) .604(3) .273(4) .039(8) Uiso d . 1 . . H H3WB .586(4) .670(3) .417(5) .053(9) Uiso d . 1 . . H O4W .8039(2) .45698(18) .5733(3) .0387(4) Uani d . 1 . . O H4WA .736(5) .431(4) .500(6) .070(13) Uiso d . 1 . . H H4WB .757(4) .479(3) .641(5) .054(10) 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 Zn .02813(16) .01688(15) .02337(15) -.00429(9) .01003(10) -.00420(9) S .0308(3) .0210(2) .0177(2) -.00746(18) .00866(18) -.00529(17) O1 .0604(11) .0379(9) .0264(8) -.0204(8) .0197(8) -.0030(7) O2 .0311(8) .0337(8) .0341(8) -.0054(6) .0080(6) -.0026(6) O3 .0469(9) .0250(7) .0208(7) .0004(7) .0050(6) -.0082(6) O4 .0385(8) .0252(7) .0297(8) -.0012(6) .0109(6) -.0105(6) N1 .0286(8) .0211(8) .0218(8) -.0004(6) .0070(6) -.0032(6) N2 .0298(9) .0183(7) .0257(8) -.0018(6) .0105(7) -.0019(6) C1 .0371(12) .0331(11) .0309(11) .0049(9) .0115(9) -.0032(9) C2 .0529(15) .0333(12) .0376(12) .0140(11) .0166(11) -.0051(10) C3 .0621(16) .0214(10) .0308(11) .0064(10) .0100(11) -.0054(8) C4 .0447(12) .0181(9) .0225(9) -.0020(8) .0015(8) -.0026(7) C5 .0533(14) .0182(9) .0309(11) -.0115(9) .0010(10) -.0030(8) C6 .0407(13) .0290(11) .0337(11) -.0155(9) .0009(9) .0020(9) C7 .0301(10) .0278(10) .0245(9) -.0076(8) .0023(8) .0019(8) C8 .0266(10) .0420(12) .0346(11) -.0074(9) .0078(9) .0050(9) C9 .0367(12) .0396(12) .0398(12) .0050(10) .0198(10) .0019(10) C10 .0382(12) .0265(10) .0379(12) .0021(9) .0180(10) -.0022(8) C11 .0279(10) .0190(9) .0193(8) -.0030(7) .0032(7) -.0004(7) C12 .0324(10) .0180(8) .0173(8) -.0015(7) .0029(7) -.0016(6) O1W .0329(8) .0299(8) .0311(8) -.0001(7) .0103(7) .0006(6) O2W .0427(9) .0203(7) .0287(8) -.0035(6) .0099(7) -.0034(6) O3W .0340(8) .0313(8) .0262(8) -.0106(7) .0123(6) -.0057(6) O4W .0313(9) .0535(11) .0320(9) .0021(8) .0102(8) -.0047(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 Zn O2W . 2.076(2) Y Zn O3W . 2.076(2) Y Zn N1 . 2.132(2) Y Zn N2 . 2.138(2) Y Zn O3 . 2.161(2) Y Zn O1W . 2.192(2) Y S O1 . 1.461(2) Y S O2 . 1.473(2) Y S O3 . 1.479(2) Y S O4 . 1.504(2) Y N1 C1 . 1.335(3) N N1 C12 . 1.347(3) N N2 C10 . 1.333(3) N N2 C11 . 1.352(2) N C1 C2 . 1.404(3) N C1 H1C . .9600 N C2 C3 . 1.367(4) N C2 H2C . .9600 N C3 C4 . 1.408(3) N C3 H3C . .9600 N C4 C12 . 1.412(3) N C4 C5 . 1.432(4) N C5 C6 . 1.346(4) N C5 H5A . .9600 N C6 C7 . 1.435(3) N C6 H6A . .9600 N C7 C11 . 1.409(3) N C7 C8 . 1.409(3) N C8 C9 . 1.367(4) N C8 H8A . .9600 N C9 C10 . 1.401(3) N C9 H9A . .9601 N C10 H10A . .9600 N C11 C12 . 1.446(3) N O1W H1WA . .85(4) N O1W H1WB . .76(3) N O2W H2WA . .79(5) N O2W H2WB . .83(3) N O3W H3WA . .83(3) N O3W H3WB . .87(4) N O4W H4WA . .77(5) N O4W H4WB . .80(4) N _cod_database_code 2011146