#------------------------------------------------------------------------------ #$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004756.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_2004756 _publ_section_title ; cis-Diaquabis(1,10-phenanthroline-N,N')zinc(II) (1,10-Phenanthroline-N,N')bis(thiosulfato-S)zincate(II) Monohydrate ; _journal_name_full 'Acta Crystallographica C' _journal_page_first 820 _journal_page_last 823 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Zn(C12 H8 N2)2 (H2 O)2] [Zn(S2 O3)2 (C12 H8 N2)] , H2 O' _chemical_formula_moiety '[( C12 H8 N2 )2 ( H2O )2 Zn ] 2+, [ C12 H8 N2 ( S2 O3 )2 Zn] 2-, H2 O1 ' _chemical_formula_sum 'C36 H30 N6 O9 S4 Zn2' _chemical_formula_weight 949.64 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.600(10) _cell_angle_beta 100.060(10) _cell_angle_gamma 99.470(10) _cell_formula_units_Z 2 _cell_length_a 10.545(2) _cell_length_b 12.924(2) _cell_length_c 14.856(2) _cell_measurement_temperature 293(2) _cell_volume 1964.7(6) _exptl_crystal_density_diffrn 1.605 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 2004756 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Zn1 1 .23586(10) .83724(7) .31813(6) .0461(3) Zn2 1 .68777(9) 1.26371(7) .16577(6) .0429(3) S1 1 .3179(2) .6973(2) .3771(2) .0554(7) S2 1 .2544(2) .6843(2) .49982(15) .0483(6) O1 1 .3081(6) .7824(5) .5523(4) .066(2) O2 1 .3073(7) .5956(5) .5411(5) .079(2) O3 1 .1140(6) .6665(5) .4832(4) .073(2) S3 .317(13) .2256(10) .8475(11) .1643(5) .0413(7) S4 .317(13) .4047(9) .9285(6) .1556(7) .0413(7) O4 .317(13) .4695(13) .8600(12) .1081(11) .051(2) O5 .317(13) .4734(11) .9552(15) .2484(9) .051(2) O6 .317(13) .3844(15) 1.0214(9) .1049(16) .051(2) S3x .264(12) .2527(11) .8300(10) .1649(5) .0413(7) S4x .264(12) .4319(10) .9205(7) .1776(8) .0413(7) O4x .264(12) .4993(15) .8784(14) .1122(13) .051(2) O5x .264(12) .4979(13) .913(2) .2709(9) .051(2) O6x .264(12) .4116(17) 1.0267(7) .158(2) .051(2) S3y .246(12) .2268(12) .8626(18) .1615(6) .0413(7) S4y .246(12) .4212(10) .9158(8) .1730(6) .0413(7) O4y .246(12) .4569(17) .8931(16) .0858(10) .051(2) O5y .246(12) .4873(15) .8602(18) .2462(13) .051(2) O6y .246(12) .4423(18) 1.0278(8) .1942(15) .051(2) S3z .172(10) .2363(15) .8758(19) .1660(7) .0413(7) S4z .172(10) .4284(16) .9207(11) .1608(9) .0413(7) O4z .172(10) .4899(19) .974(2) .2476(12) .051(2) O5z .172(10) .436(2) .990(2) .0851(15) .051(2) O6z .172(10) .481(2) .8262(16) .146(2) .051(2) N1 1 .7429(7) 1.3665(6) .0560(5) .055(2) N2 1 .6076(7) 1.4022(5) .1888(5) .048(2) N1a 1 .8783(7) 1.3254(6) .2451(5) .048(2) N2a 1 .8028(7) 1.1458(5) .1415(5) .048(2) N1b 1 .0424(7) .8484(6) .3207(5) .047(2) N2b 1 .2632(7) .9814(5) .3852(4) .041(2) C1 1 .8096(11) 1.3491(8) -.0087(7) .076(3) H1 1 .8390(11) 1.2829(8) -.0119(7) .080 C2 1 .8385(14) 1.4236(11) -.0729(7) .103(4) H2 1 .8862(14) 1.4091(11) -0.1197(7) .080 C3 1 .7982(15) 1.5161(11) -.0672(9) .107(5) H3 1 .8185(15) 1.5678(11) -0.1108(9) .080 C4 1 .7291(11) 1.5401(9) -.0011(8) .072(3) C5 1 .6827(14) 1.6367(9) .0072(9) .093(4) H5 1 .6988(14) 1.6905(9) -.0354(9) .080 C6 1 .6163(12) 1.6530(9) .0734(10) .091(4) H6 1 .5878(12) 1.7193(9) .0780(10) .080 C7 1 .5872(10) 1.5767(7) .1369(8) .065(3) C8 1 .5192(10) 1.5892(9) .2077(10) .081(3) H8 1 .4870(10) 1.6535(9) .2147(10) .080 C9 1 .4984(9) 1.5138(9) .2657(8) .073(3) H9 1 .4522(9) 1.5237(9) .3145(8) .080 C10 1 .5439(9) 1.4203(7) .2549(7) .060(3) H10 1 .5286(9) 1.3663(7) .2976(7) .080 C11 1 .6311(8) 1.4800(7) .1308(7) .052(2) C12 1 .7026(9) 1.4603(7) .0602(6) .053(2) C1a 1 .9156(10) 1.4129(8) .2967(6) .063(3) H1a 1 .8497(10) 1.4511(8) .3097(6) .080 C2a 1 1.0457(12) 1.4517(9) .3334(7) .080(3) H2a 1 1.0682(12) 1.5156(9) .3705(7) .080 C3a 1 1.1407(11) 1.3990(10) .3160(7) .077(3) H3a 1 1.2308(11) 1.4255(10) .3405(7) .080 C4a 1 1.1062(9) 1.3061(8) .2620(6) .059(3) C5a 1 1.1983(10) 1.2437(11) .2409(8) .076(3) H5a 1 1.2901(10) 1.2680(11) .2612(8) .080 C6a 1 1.1578(11) 1.1512(10) .1922(8) .076(3) H6a 1 1.2219(11) 1.1102(10) .1806(8) .080 C7a 1 1.0247(10) 1.1132(9) .1585(6) .058(3) C8a 1 .9754(13) 1.0156(9) .1102(7) .075(3) H8a 1 1.0341(13) .9698(9) .0984(7) .080 C9a 1 .8453(13) .9863(8) .0807(7) .076(3) H9a 1 .8114(13) .9199(8) .0488(7) .080 C10a 1 .7612(10) 1.0536(8) .0965(6) .059(3) H10a 1 .6693(10) 1.0330(8) .0740(6) .080 C11a 1 .9324(9) 1.1739(7) .1740(6) .045(2) C12a 1 .9718(9) 1.2714(7) .2276(6) .048(2) C1b 1 -.0657(12) .7805(8) .2887(7) .072(3) H1b 1 -.0581(12) .7113(8) .2684(7) .080 C2b 1 -0.1904(11) .8058(12) .2870(8) .094(4) H2b 1 -0.2683(11) .7573(12) .2625(8) .080 C3b 1 -0.2014(11) .9002(13) .3204(8) .085(4) H3b 1 -0.2876(11) .9169(13) .3167(8) .080 C4b 1 -.0925(10) .9729(9) .3556(6) .059(3) C5b 1 -.0917(13) 1.0747(11) .3965(7) .075(3) H5b 1 -0.1746(13) 1.0962(11) .3969(7) .080 C6b 1 .0169(14) 1.1384(9) .4338(7) .072(3) H6b 1 .0090(14) 1.2044(9) .4607(7) .080 C7b 1 .1418(10) 1.1107(8) .4317(6) .054(2) C8b 1 .2595(14) 1.1744(8) .4676(6) .074(3) H8b 1 .2607(14) 1.2411(8) .4969(6) .080 C9b 1 .3744(12) 1.1416(9) .4620(7) .078(3) H9b 1 .4553(12) 1.1849(9) .4891(7) .080 C10b 1 .3721(10) 1.0451(8) .4194(6) .059(3) H10b 1 .4541(10) 1.0259(8) .4124(6) .080 C11b 1 .1492(9) 1.0135(7) .3914(5) .040(2) C12b 1 .0308(8) .9433(7) .3547(5) .043(2) O1w 1 .5254(7) 1.1887(4) .0715(4) .056(2) H1wa 1 .493(8) 1.141(3) .093(4) .050 H1wb 1 .526(8) 1.171(5) .0227(19) .050 O2w 1 .6022(7) 1.1865(5) .2677(4) .065(2) H2wa 1 .568(7) 1.130(2) .261(4) .050 H2wb 1 .628(8) 1.195(5) .3188(11) .050 O3wx .298(12) .4251(14) .4257(12) .4568(11) .035(6) O3wy .702(12) -0.1657(8) .6037(6) .4235(6) .056(3)