#------------------------------------------------------------------------------ #$Date: 2008-03-04 13:37:48 +0000 (Tue, 04 Mar 2008) $ #$Revision: 212 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005523.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_2005523 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2406 _journal_page_last 2409 _publ_section_title ; Cyanobis(1,10-phenanthroline-N,N')copper(II) Isothiocyanate--Phenanthroline--Water (2/1/5.5) ; _chemical_formula_iupac ; [Cu (C N)(C12 H8 N2)2 ]2 (N C S)2 , C12 H8 N2 , 5.5 (H2 O) ; _chemical_formula_moiety ; [Cu(C12 H8 N2)2 (CN)]2,[NCS]2,(C12 H8 N2),5.5(H2 O) ; _chemical_formula_sum 'C64 H51 Cu2 N14 O5.50 S2' _chemical_formula_structural ; [Cu(C12 H8 N2)2 (CN)]2,[NCS]2,(C12 H8 N2),5.5(H2 O) ; _chemical_formula_weight 1295.39 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 10.175(8) _cell_length_b 14.146(14) _cell_length_c 39.575(35) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5696.2(35) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.510 _exptl_crystal_density_meas 1.46(1) _cell_measurement_temperature 153(2) 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 Cu1 1 0.19054(9) 0.22839(7) 0.14379(2) 0.0365(2) N11 1 0.1990(6) 0.1264(4) 0.1789(1) 0.036(2) N12 1 0.3911(6) 0.1987(4) 0.1416(1) 0.034(2) N13 1 0.2065(6) 0.3400(5) 0.1127(1) 0.042(2) N14 1 0.2006(6) 0.3394(4) 0.1800(1) 0.037(2) N1 1 -0.0597(7) 0.1436(5) 0.1110(2) 0.051(2) C1 1 0.0320(8) 0.1766(5) 0.1233(2) 0.033(2) C111 1 0.3220(8) 0.0956(5) 0.1854(2) 0.033(2) C112 1 0.0993(8) 0.0907(5) 0.1968(2) 0.040(2) H112 1 0.0147(8) 0.1129(5) 0.1928(2) 0.048 C113 1 0.1189(9) 0.0207(6) 0.2213(2) 0.046(2) H113 1 0.0471(9) -0.0038(6) 0.2330(2) 0.055 C114 1 0.2428(9) -0.0122(6) 0.2285(2) 0.045(2) H114 1 0.2559(9) -0.0579(6) 0.2450(2) 0.053 C115 1 0.3499(8) 0.0250(5) 0.2101(2) 0.035(2) C116 1 0.4812(8) -0.0019(5) 0.2152(2) 0.037(2) H116 1 0.5000(8) -0.0470(5) 0.2316(2) 0.045 C121 1 0.4243(7) 0.1329(5) 0.1650(2) 0.035(2) C122 1 0.4859(7) 0.2337(6) 0.1226(2) 0.037(2) H122 1 0.4647(7) 0.2774(6) 0.1059(2) 0.045 C123 1 0.6161(8) 0.2072(5) 0.1267(2) 0.038(2) H123 1 0.6797(8) 0.2339(5) 0.1128(2) 0.045 C124 1 0.6537(7) 0.1434(6) 0.1505(2) 0.038(2) H124 1 0.7416(7) 0.1266(6) 0.1530(2) 0.045 C125 1 0.5561(7) 0.1034(5) 0.1713(2) 0.030(2) C126 1 0.5815(9) 0.0355(5) 0.1971(2) 0.040(2) H126 1 0.6675(9) 0.0168(5) 0.2016(2) 0.048 C131 1 0.2221(7) 0.4246(5) 0.1275(2) 0.036(2) C132 1 0.2081(9) 0.3368(7) 0.0792(2) 0.051(2) H132 1 0.1978(9) 0.2791(7) 0.0683(2) 0.061 C133 1 0.2256(9) 0.4208(7) 0.0598(2) 0.059(3) H133 1 0.2259(9) 0.4173(7) 0.0363(2) 0.071 C134 1 0.2417(9) 0.5059(7) 0.0751(2) 0.055(2) H134 1 0.2541(9) 0.5605(7) 0.0624(2) 0.066 C135 1 0.2392(9) 0.5096(6) 0.1109(2) 0.052(2) C136 1 0.2501(9) 0.5950(6) 0.1296(3) 0.060(3) H136 1 0.2569(9) 0.6520(6) 0.1181(3) 0.072 C141 1 0.2186(8) 0.4242(6) 0.1647(2) 0.044(2) C142 1 0.1967(8) 0.3410(6) 0.2136(2) 0.046(2) H142 1 0.1847(8) 0.2839(6) 0.2249(2) 0.055 C143 1 0.2091(9) 0.4205(7) 0.2325(2) 0.053(2) H143 1 0.2055(9) 0.4162(7) 0.2560(2) 0.064 C144 1 0.2266(9) 0.5058(6) 0.2178(2) 0.053(2) H144 1 0.2341(9) 0.5603(6) 0.2308(2) 0.063 C145 1 0.2334(8) 0.5106(6) 0.1823(2) 0.047(2) C146 1 0.2507(9) 0.5956(7) 0.1640(2) 0.055(2) H146 1 0.2627(9) 0.6522(7) 0.1755(2) 0.066 Cu2 1 0.13084(10) 0.65234(6) 0.86715(2) 0.0356(2) N21 1 0.1265(7) 0.5479(4) 0.9013(1) 0.038(2) N22 1 -0.0714(6) 0.6184(4) 0.8646(1) 0.037(2) N23 1 0.1065(6) 0.7660(4) 0.8373(1) 0.037(2) N24 1 0.1171(6) 0.7585(4) 0.9049(1) 0.031(1) N2 1 0.3799(8) 0.5962(5) 0.8258(2) 0.052(2) C2 1 0.2889(9) 0.6139(5) 0.8431(2) 0.040(2) C211 1 0.0036(7) 0.5166(5) 0.9087(2) 0.032(2) C212 1 0.2257(8) 0.5149(5) 0.9187(2) 0.037(2) H212 1 0.3096(8) 0.5367(5) 0.9136(2) 0.045 C213 1 0.2111(8) 0.4480(6) 0.9447(2) 0.043(2) H213 1 0.2843(8) 0.4254(6) 0.9563(2) 0.051 C214 1 0.0886(8) 0.4170(6) 0.9528(2) 0.042(2) H214 1 0.0766(8) 0.3737(6) 0.9702(2) 0.051 C215 1 -0.0194(8) 0.4511(6) 0.9344(2) 0.038(2) C216 1 -0.1537(7) 0.4205(6) 0.9401(2) 0.039(2) H216 1 -0.1702(7) 0.3756(6) 0.9567(2) 0.047 C221 1 -0.1031(7) 0.5543(5) 0.8891(2) 0.032(2) C222 1 -0.1695(7) 0.6511(5) 0.8461(2) 0.037(2) H222 1 -0.1499(7) 0.6941(5) 0.8291(2) 0.045 C223 1 -0.2987(9) 0.6257(5) 0.8505(2) 0.044(2) H223 1 -0.3636(9) 0.6517(5) 0.8368(2) 0.052 C224 1 -0.3318(8) 0.5611(5) 0.8754(2) 0.042(2) H224 1 -0.4184(8) 0.5425(5) 0.8789(2) 0.050 C225 1 -0.2291(7) 0.5250(5) 0.8952(2) 0.033(2) C226 1 -0.2545(8) 0.4546(5) 0.9222(2) 0.039(2) H226 1 -0.3397(8) 0.4342(5) 0.9266(2) 0.047 C231 1 0.0937(7) 0.8503(5) 0.8547(2) 0.033(2) C232 1 0.1021(9) 0.7674(6) 0.8037(2) 0.046(2) H232 1 0.1114(9) 0.7108(6) 0.7920(2) 0.056 C233 1 0.0839(9) 0.8505(6) 0.7854(2) 0.049(2) H233 1 0.0831(9) 0.8498(6) 0.7619(2) 0.059 C234 1 0.0673(9) 0.9329(5) 0.8027(2) 0.042(2) H234 1 0.0509(9) 0.9883(5) 0.7908(2) 0.051 C235 1 0.0742(8) 0.9360(5) 0.8381(2) 0.033(2) C236 1 0.0649(8) 1.0197(5) 0.8576(2) 0.040(2) H236 1 0.0558(8) 1.0778(5) 0.8468(2) 0.049 C241 1 0.0971(8) 0.8452(6) 0.8910(2) 0.039(2) C242 1 0.1188(8) 0.7535(5) 0.9384(2) 0.038(2) H242 1 0.1292(8) 0.6946(5) 0.9486(2) 0.045 C243 1 0.1057(8) 0.8327(6) 0.9590(2) 0.043(2) H243 1 0.1092(8) 0.8266(6) 0.9824(2) 0.052 C244 1 0.0881(9) 0.9178(6) 0.9448(2) 0.047(2) H244 1 0.0791(9) 0.9710(6) 0.9585(2) 0.056 C245 1 0.0830(7) 0.9271(5) 0.9092(2) 0.032(2) C246 1 0.0690(8) 1.0155(6) 0.8921(2) 0.042(2) H246 1 0.0626(8) 1.0710(6) 0.9046(2) 0.051 N3 1 0.1949(7) 0.3453(5) 0.5009(2) 0.048(2) N4 1 0.2244(8) 0.7373(5) 0.2543(3) 0.087(3) C3 1 0.2168(8) 0.2888(6) 0.5223(2) 0.042(2) C4 1 0.3318(12) 0.7658(7) 0.2630(3) 0.078(3) S3 1 0.2452(2) 0.2114(2) 0.55218(5) 0.0469(5) S4 1 0.4638(3) 0.8059(2) 0.27986(6) 0.0604(7) N31 1 0.1183(6) -0.0992(5) 0.3743(1) 0.039(2) N32 1 0.1040(7) -0.0355(5) 0.4401(1) 0.043(2) C311 1 0.0998(8) -0.0048(5) 0.3800(2) 0.035(2) C312 1 0.1257(8) -0.1285(5) 0.3424(2) 0.039(2) H312 1 0.1375(8) -0.1926(5) 0.3381(2) 0.046 C313 1 0.1162(9) -0.0662(6) 0.3149(2) 0.043(2) H313 1 0.1224(9) -0.0896(6) 0.2930(2) 0.051 C314 1 0.0982(8) 0.0269(6) 0.3198(2) 0.041(2) H314 1 0.0924(8) 0.0685(6) 0.3016(2) 0.049 C315 1 0.0883(7) 0.0596(5) 0.3537(2) 0.037(2) C316 1 0.0700(8) 0.1592(6) 0.3601(2) 0.045(2) H316 1 0.0645(8) 0.2016(6) 0.3422(2) 0.054 C321 1 0.0917(8) 0.0284(5) 0.4148(2) 0.037(2) C322 1 0.0921(9) -0.0034(7) 0.4712(2) 0.054(3) H322 1 0.1008(9) -0.0467(7) 0.4887(2) 0.064 C323 1 0.0678(9) 0.0888(7) 0.4796(2) 0.055(3) H323 1 0.0613(9) 0.1068(7) 0.5021(2) 0.067 C324 1 0.0532(9) 0.1541(7) 0.4543(2) 0.054(2) H324 1 0.0333(9) 0.2168(7) 0.4592(2) 0.065 C325 1 0.0691(8) 0.1241(6) 0.4209(2) 0.044(2) C326 1 0.0607(7) 0.1910(6) 0.3929(2) 0.042(2) H326 1 0.0491(7) 0.2551(6) 0.3972(2) 0.051 O1 1 0.3566(7) 0.2280(4) -0.0571(1) 0.064(2) O2 1 0.0012(6) 0.4522(5) 0.4663(2) 0.062(2) O3 1 0.0275(8) 0.2465(7) 0.2756(2) 0.099(3) O4 1 0.0405(9) 0.1498(7) 0.0178(2) 0.114(3) O5 1 0.5704(12) 0.3134(7) 0.0501(2) 0.130(4) O6 0.50 0.7422(19) 0.2493(10) -0.0030(3) 0.105(6)