#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005689.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_2005689 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 2731 _journal_page_last 2734 _publ_section_title ; A Mixed-Metal Pentanuclear Complex Containing Linked Ni^II^N~2~S~2~ and Cu^I^I Units ; _chemical_formula_iupac '[Cu3 Ni2 I3 (C14 H28 N2 S2)2] , 2C H3 C N' _chemical_formula_moiety 'C28 H56 Cu3 I3 N4 Ni2 S4,C4 H6 N2' _chemical_formula_sum 'C32 H62 Cu3 I3 N6 Ni2 S4' _chemical_formula_structural '[(NiN2S2C14H28)2(CuI)3].2(CH3CN)' _chemical_formula_weight 1343.87 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_length_a 12.837(3) _cell_length_b 18.081(4) _cell_length_c 11.747(4) _cell_angle_alpha 96.49(2) _cell_angle_beta 106.84(3) _cell_angle_gamma 107.77(3) _cell_volume 2422.0 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.843 _exptl_crystal_density_meas 1.84(1) _cell_measurement_temperature 298 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv I1 -0.28551(4) 0.01678(3) -0.12310(5) 4.31(1) I2 0.14239(5) 0.48794(3) 0.28152(5) 4.58(1) I3 0.10746(4) 0.21067(3) 0.60060(4) 4.40(1) Cu1 -0.12773(7) 0.12876(5) 0.03861(7) 3.35(2) Cu2 0.08364(8) 0.33859(5) 0.21794(9) 4.48(3) Cu3 0.00611(8) 0.20467(5) 0.37623(8) 4.38(2) Ni1 0.17693(7) 0.16473(5) 0.31387(7) 2.76(2) Ni2 -0.15492(7) 0.32202(5) 0.17826(7) 3.00(2) S1 -0.0075(1) 0.1140(1) 0.2106(2) 2.98(4) S2 0.2109(2) 0.2765(1) 0.2570(2) 3.66(5) S3 -0.0867(2) 0.2611(1) 0.0647(2) 3.26(4) S4 -0.1342(2) 0.2550(1) 0.3183(2) 3.45(4) N1 0.1685(4) 0.0629(3) 0.3537(5) 2.8(1) N2 0.3267(5) 0.2082(3) 0.4380(5) 3.6(2) N3 -0.2060(5) 0.3741(3) 0.0500(5) 3.6(1) N4 -0.1879(5) 0.3954(3) 0.2811(5) 3.5(1) C1 0.2634(6) 0.0756(4) 0.4700(6) 3.2(2) C2 0.2953(6) 0.0026(4) 0.4929(7) 4.1(2) C3 0.3955(6) 0.0238(5) 0.6124(7) 4.9(2) C4 0.5013(7) 0.0914(5) 0.6126(8) 6.0(3) C5 0.4709(7) 0.1647(5) 0.5870(8) 4.9(2) C6 0.3698(6) 0.1431(4) 0.4690(6) 3.5(2) C7 0.0519(5) 0.0157(4) 0.3535(6) 3.0(2) C8 -0.0418(5) 0.0107(4) 0.2364(6) 3.0(2) C9 0.4092(6) 0.2768(5) 0.4153(7) 4.6(2) C10 0.3521(6) 0.3367(4) 0.3790(7) 4.1(2) C11 -0.0414(6) -0.0440(4) 0.1288(7) 3.9(2) C12 -0.1596(6) -0.0147(5) 0.2529(7) 4.2(2) C13 0.3366(7) 0.3806(5) 0.4866(8) 5.0(2) C14 0.4256(8) 0.3958(5) 0.323(1) 6.6(3) C15 -0.2176(6) 0.4484(4) 0.1028(7) 3.8(2) C16 -0.2644(6) 0.4306(4) 0.2038(6) 3.6(2) C17 -0.2770(6) 0.5043(5) 0.2703(7) 4.4(2) C18 -0.3533(7) 0.5353(5) 0.1791(8) 5.4(2) C19 -0.3062(7) 0.5539(5) 0.0772(8) 5.8(2) C20 -0.2912(7) 0.4831(4) 0.0112(7) 5.0(2) C21 -0.1216(6) 0.3045(4) -0.0718(6) 3.6(2) C22 -0.1332(6) 0.3827(4) -0.0287(6) 4.2(2) C23 -0.1425(6) 0.3239(4) 0.4428(6) 3.6(2) C24 -0.2226(6) 0.3646(4) 0.3815(6) 4.0(2) C25 -0.2350(7) 0.2479(5) -0.1667(7) 5.5(2) C26 -0.0219(7) 0.3191(5) -0.1205(7) 5.5(2) C27 -0.0238(7) 0.3814(5) 0.5198(6) 4.3(2) C28 -0.1993(7) 0.2735(5) 0.5204(7) 5.2(2) N5 0.4870(9) 0.7234(8) 0.071(1) 13.7(5) C29 0.574(1) 0.7429(7) 0.055(1) 9.7(4) C30 0.686(1) 0.7697(8) 0.035(1) 10.3(4) N6 0.4735(9) 0.7944(7) 0.781(1) 17.3(4) C31 0.4472(9) 0.8347(8) 0.834(1) 10.3(4) C32 0.4127(9) 0.8893(7) 0.903(1) 11.3(4) HC111 -0.1033 -0.0494 0.0558 5.07 HC112 0.0391 -0.0258 0.1249 5.07 HC113 -0.0532 -0.0915 0.1511 5.07 HC121 -0.2161 -0.0239 0.1947 5.13 HC122 -0.1772 -0.0673 0.2755 5.13 HC123 -0.1447 0.0291 0.3196 5.13 HC131 0.3015 0.4216 0.4602 6.16 HC132 0.2729 0.3363 0.5136 6.16 HC133 0.4223 0.4294 0.5552 6.16 HC141 0.3886 0.4310 0.3068 7.83 HC142 0.5079 0.4294 0.3913 7.83 HC143 0.4308 0.3694 0.2763 7.83 HC15 -0.1459 0.4859 0.1393 5.02 HC16 -0.3526 0.3896 0.1643 4.92 HC171 -0.1816 0.5465 0.3201 5.77 HC172 -0.2989 0.4832 0.3326 5.77 HC181 -0.3646 0.5822 0.2245 6.83 HC182 -0.4398 0.4963 0.1399 6.83 HC191 -0.2350 0.5963 0.1245 7.25 HC192 -0.3551 0.5748 0.0204 7.25 HC201 -0.3575 0.4470 -0.0141 6.16 HC202 -0.2591 0.4959 -0.0510 6.16 HC221 -0.0698 0.4190 0.0126 5.19 HC222 -0.1769 0.4036 -0.1103 5.19 HC241 -0.2820 0.3278 0.3457 5.19 HC242 -0.2207 0.4138 0.4446 5.19 HC251 -0.2184 0.2085 -0.1939 6.98 HC252 -0.2973 0.2352 -0.1377 6.98 HC253 -0.2549 0.2682 -0.2392 6.98 HC261 -0.0126 0.2709 -0.1472 6.65 HC262 -0.0330 0.3459 -0.1864 6.65 HC263 0.0391 0.3574 -0.0680 6.65 HC271 0.0120 0.3601 0.5699 5.44 HC272 0.0131 0.4117 0.4712 5.44 HC273 -0.0205 0.4228 0.5988 5.44 HC281 -0.1544 0.2443 0.5543 6.17 HC282 -0.2154 0.3163 0.5843 6.17 HC283 -0.2645 0.2470 0.4841 6.17 HC301 0.7370 0.7407 0.0615 12.72 HC302 0.6733 0.7658 -0.0529 12.72 HC303 0.7301 0.8253 0.0727 12.72 HC321 0.3650 0.9125 0.8474 12.60 HC322 0.3699 0.8654 0.9502 12.60 HC323 0.4803 0.9340 0.9556 12.60 HN1 0.1798 0.0330 0.2952 3.6545 HN2 0.3179 0.2300 0.5047 4.9421 HN3 -0.2767 0.3425 -0.0024 4.6250 HN4 -0.1209 0.4353 0.3243 4.4470 HC1 0.2591 0.1121 0.5556 4.2734 HC21 0.3043 -0.0288 0.4196 5.1696 HC22 0.2350 -0.0298 0.4853 5.1696 HC31 0.4149 -0.0220 0.6304 6.3851 HC32 0.3722 0.0421 0.6804 6.3851 HC41 0.5258 0.0705 0.5492 7.8077 HC42 0.5632 0.1025 0.6886 7.8077 HC51 0.5210 0.2074 0.5821 6.2458 HC52 0.4445 0.1858 0.6510 6.2458 HC6 0.4025 0.1269 0.4085 4.5993 HC71 0.0496 0.0493 0.4186 3.7088 HC72 0.0466 -0.0415 0.3598 3.7088 HC91 0.4179 0.2527 0.3474 5.7715 HC92 0.4783 0.3025 0.4758 5.7715 _cod_database_code 2005689