#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004730.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_2004730
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    	C52
_journal_page_first    	804
_journal_page_last    	806
_publ_section_title    	
;
Dimeric Iodo[1,1-di(2-pyridyl)-3-butenolato]copper(II)
Bis(acetonitrile) Solvate, [Cu~2~(C~14~H~13~N~2~O)~2~I~2~].2CH~3~CN
;
_chemical_formula_iupac    	'[Cu2 (C14 H13 N2 O1)2 I2], 2C1 H3 C1 N1'
_chemical_formula_moiety    	'C28 H26 Cu2 I2 N4 O2, 2(C2 H3 N)'
_chemical_formula_sum    	'C32 H32 Cu2 I2 N6 O2'
_chemical_formula_weight    	913.52
_symmetry_cell_setting    	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
_symmetry_space_group_name_H-M    	'P b c a'
_cell_length_a    	15.442(3)
_cell_length_b    	14.865(4)
_cell_length_c    	30.383(7)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	6974.3(28)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.740
_cell_measurement_temperature    	173(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 0.45491(4) 0.30972(5) 0.58848(2) 0.0234(2)
Cu2 1 0.37765(4) 0.37347(5) 0.66967(2) 0.0235(2)
I1 1 0.40393(2) 0.19840(3) 0.52569(1) 0.02815(11)
I2 1 0.33614(3) 0.31172(3) 0.74923(1) 0.03449(12)
C1 1 0.5542(3) 0.3106(4) 0.6672(2) 0.0231(12)
C2 1 0.5753(4) 0.2634(5) 0.7113(2) 0.0333(14)
H2A 1 0.6354(4) 0.2785(5) 0.7199(2) 0.040
H2B 1 0.5362(4) 0.2870(5) 0.7344(2) 0.040
C3 1 0.5663(5) 0.1643(5) 0.7092(2) 0.044(2)
H3 1 0.5127(5) 0.1411(5) 0.6989(2) 0.052
C4 1 0.6255(5) 0.1063(5) 0.7202(2) 0.054(2)
H4A 1 0.6802(5) 0.1266(5) 0.7306(2) 0.064
H4B 1 0.6142(5) 0.0437(5) 0.7178(2) 0.064
C5 1 0.3176(4) 0.4394(4) 0.5876(2) 0.0259(13)
C6 1 0.2641(4) 0.4231(4) 0.5456(2) 0.0340(15)
H6A 1 0.2481(4) 0.4820(4) 0.5326(2) 0.041
H6B 1 0.3005(4) 0.3909(4) 0.5239(2) 0.041
C7 1 0.1832(4) 0.3697(5) 0.5534(2) 0.039(2)
H7 1 0.1887(4) 0.3122(5) 0.5669(2) 0.047
C8 1 0.1052(4) 0.3973(5) 0.5429(3) 0.052(2)
H8A 1 0.0975(4) 0.4544(5) 0.5294(3) 0.063
H8B 1 0.0565(4) 0.3602(5) 0.5487(3) 0.063
O1 1 0.4686(2) 0.2893(2) 0.65445(11) 0.0209(8)
O2 1 0.3430(2) 0.3563(2) 0.60616(12) 0.0234(8)
N1 1 0.5790(3) 0.2767(3) 0.59016(14) 0.0252(11)
C12 1 0.6154(4) 0.2803(4) 0.6305(2) 0.0269(13)
C13 1 0.7025(4) 0.2613(4) 0.6363(2) 0.0333(14)
H13 1 0.7273(4) 0.2624(4) 0.6649(2) 0.040
C14 1 0.7534(4) 0.2407(5) 0.5998(2) 0.042(2)
H14 1 0.8132(4) 0.2279(5) 0.6032(2) 0.050
C15 1 0.7163(4) 0.2391(5) 0.5589(2) 0.040(2)
H15 1 0.7503(4) 0.2269(5) 0.5335(2) 0.048
C16 1 0.6289(4) 0.2555(4) 0.5551(2) 0.0339(14)
H16 1 0.6027(4) 0.2518(4) 0.5269(2) 0.041
N2 1 0.4886(3) 0.4575(3) 0.6769(2) 0.0294(11)
C22 1 0.5635(4) 0.4134(4) 0.6737(2) 0.0267(13)
C23 1 0.6421(4) 0.4571(5) 0.6768(2) 0.042(2)
H23 1 0.6946(4) 0.4241(5) 0.6749(2) 0.050
C24 1 0.6438(5) 0.5495(5) 0.6826(2) 0.052(2)
H24 1 0.6974(5) 0.5807(5) 0.6844(2) 0.062
C25 1 0.5672(5) 0.5951(5) 0.6855(2) 0.047(2)
H25 1 0.5669(5) 0.6585(5) 0.6896(2) 0.056
C26 1 0.4908(4) 0.5484(4) 0.6827(2) 0.038(2)
H26 1 0.4377(4) 0.5805(4) 0.6848(2) 0.046
N3 1 0.2861(3) 0.4674(3) 0.66464(15) 0.0276(11)
C32 1 0.2671(3) 0.4906(4) 0.6230(2) 0.0266(13)
C33 1 0.2061(4) 0.5565(4) 0.6142(2) 0.0356(15)
H33 1 0.1920(4) 0.5714(4) 0.5846(2) 0.043
C34 1 0.1657(4) 0.6003(5) 0.6487(2) 0.043(2)
H34 1 0.1252(4) 0.6470(5) 0.6431(2) 0.052
C35 1 0.1847(4) 0.5758(5) 0.6913(2) 0.042(2)
H35 1 0.1568(4) 0.6041(5) 0.7154(2) 0.051
C36 1 0.2454(4) 0.5091(4) 0.6981(2) 0.0347(14)
H36 1 0.2589(4) 0.4920(4) 0.7274(2) 0.042
N4 1 0.4707(3) 0.4466(3) 0.5707(2) 0.0278(11)
C42 1 0.3979(4) 0.4944(4) 0.5742(2) 0.0252(12)
C43 1 0.3966(5) 0.5860(4) 0.5650(2) 0.039(2)
H43 1 0.3441(5) 0.6190(4) 0.5671(2) 0.047
C44 1 0.4716(5) 0.6280(5) 0.5528(2) 0.048(2)
H44 1 0.4715(5) 0.6906(5) 0.5465(2) 0.058
C45 1 0.5472(5) 0.5793(4) 0.5498(2) 0.042(2)
H45 1 0.6000(5) 0.6076(4) 0.5416(2) 0.050
C46 1 0.5445(4) 0.4889(5) 0.5588(2) 0.040(2)
H46 1 0.5963(4) 0.4548(5) 0.5567(2) 0.048
C91 1 0.9158(6) -0.0174(8) 0.0895(4) 0.103(4)
C92 1 0.8266(6) -0.0008(6) 0.0786(3) 0.066(2)
N91 1 0.7559(6) 0.0099(7) 0.0697(4) 0.110(3)
C93 1 0.3667(12) 0.7873(16) 0.6676(5) 0.227(12)
C94 1 0.4496(13) 0.7968(13) 0.6491(5) 0.158(8)
N92 1 0.5165(9) 0.7932(9) 0.6315(5) 0.142(5)