#------------------------------------------------------------------------------
#$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