#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007147.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_2007147
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  468
_journal_page_last  470
_publ_section_title
;
Bis[\m-N,N'-bis(salicylidene)-1,3-propanediaminato]bis(dimethylformamide)-
di(\m-nitrito)copper(II)dinickel(II)--Dimethylformamide (1/2)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Tahir, M. Nawaz'
  '\"Ulk\"u, Din\,cer'
  'Atakol, Orhan'
  '\,Cak\?irer, Orhan'
_chemical_formula_moiety  'C46 H60 Cu N10 Ni2 O12'
_chemical_formula_sum  'C46 H60 Cu N10 Ni2 O12'
_chemical_formula_weight  1126.011
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x-1/2,-y+1/2,z+1/2'
  '-x,-y,-z'
  '-x+1/2,y+1/2,-z+1/2'
_cell_length_a  11.0474(11)
_cell_length_b  15.6902(12)
_cell_length_c  15.0930(11)
_cell_angle_alpha  90.00
_cell_angle_beta  104.974(2)
_cell_angle_gamma  90.00
_cell_volume  2527.4(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.4796
_refine_ls_R_factor_obs  .033
_refine_ls_wR_factor_obs  .040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
  Cu 0 0 0  .04490(10)
  Ueq . . Cu
  Ni  .12246(3)  .11695(2)  -.10777(2)  .04280(10)
  Ueq . . Ni
  O1  -.0463(2)  .10610(10)
  -.08070(10)
  .0497(6) Ueq . . O
  O2  .1741(2)  .05300(10)
  .01090(10)
  .0475(6) Ueq . . O
  O3  .0234(2)  -.05920(10)
  -.1195(2)  .0586(6) Ueq . . O
  O4  .1004(3)  -.0377(2)  -.2309(2)  .0971(10) Ueq . . O
  O5  .1482(2)  .23660(10)
  -.03570(10)
  .0543(6) Ueq . . O
  O6  .2609(3)  .0534(2)  -.4266(3)  .1332(12) Ueq . . O
  N1  .0418(2)  .1836(2)  -.2222(2)  .0499(6) Ueq . . N
  N2  .3015(2)  .1233(2)  -.1156(2)  .0519(6) Ueq . . N
  N3  .0802(3)  -.0072(2)  -.1644(2)  .0635(8) Ueq . . N
  N4  .0495(2)  .3087(2)  .0545(2)  .0525(6) Ueq . . N
  N5  .1480(3)  -.0602(2)  -.4914(2)  .0685(12) Ueq . . N
  C1  -.1353(3)  .1646(2)  -.1000(2)  .0451(8) Ueq . . C
  C2  -.2209(3)  .1723(2)  -.0458(2)  .0549(10) Ueq . . C
  C3  -.3124(3)  .2339(2)  -.0645(3)  .0651(12) Ueq . . C
  C4  -.3261(3)  .2883(2)  -.1384(3)  .0691(14) Ueq . . C
  C5  -.2446(3)  .2816(2)  -.1925(3)  .0613(12) Ueq . . C
  C6  -.1469(3)  .2211(2)  -.1740(2)  .0480(10) Ueq . . C
  C7  -.0625(3)  .2232(2)  -.2332(2)  .0529(12) Ueq . . C
  C8  .1120(3)  .1979(3)  -.2909(2)  .0632(12) Ueq . . C
  C9  .2451(3)  .2242(2)  -.2469(2)  .0688(12) Ueq . . C
  C10  .3297(3)  .1515(3)  -.2016(2)  .0670(12) Ueq . . C
  C11  .3945(3)  .1083(2)  -.0472(2)  .0544(10) Ueq . . C
  C12  .3940(3)  .0803(2)  .0446(2)  .0506(10) Ueq . . C
  C13  .5096(3)  .0790(2)  .1103(3)  .0671(12) Ueq . . C
  C14  .5213(4)  .0545(3)  .1986(3)  .0782(12) Ueq . . C
  C15  .4152(4)  .0290(2)  .2234(3)  .0738(14) Ueq . . C
  C16  .2994(3)  .0278(2)  .1616(2)  .0579(12) Ueq . . C
  C17  .2857(3)  .0538(2)  .0699(2)  .0471(8) Ueq . . C
  C18  .1047(3)  .2411(2)  .0321(2)  .0500(12) Ueq . . C
  C19  -.0039(4)  .3078(3)  .1336(2)  .0805(14) Ueq . . C
  C20  .0257(4)  .3829(2)  -.0040(3)  .0769(12) Ueq . . C
  C21  .2048(4)  -.0099(3)  -.4211(3)  .0913(16) Ueq . . C
  C22  .0828(4)  -.1363(3)  -.4759(3)  .0984(17) Ueq . . C
  C23  .1501(4)  -.0405(3)  -.5833(3)  .0947(17) Ueq . . C
  H2  -.215  .134  .004  .0709 Uiso . . H
  H3  -.367  .239  -.026  .0849 Uiso . . H
  H4  -.391  .330  -.152  .0899 Uiso . . H
  H5  -.254  .319  -.244  .0798 Uiso . . H
  H7  -.087  .258  -.286  .0684 Uiso . . H
  H11  .475  .116  -.058  .0709 Uiso . . H
  H13  .583  .096  .093  .0874 Uiso . . H
  H14  .601  .055  .242  .1013 Uiso . . H
  H15  .422  .012  .285  .0963 Uiso . . H
  H16  .228  .010  .181  .0747 Uiso . . H
  H18  .110  .195  .079  .0633 Uiso . . H
  H21  .196  -.032  -.362  .1191 Uiso . . H
  H81  .064  .244  -.339  .0811 Uiso . . H
  H82  .113  .145  -.325  .0811 Uiso . . H
  H91  .246  .273  -.203  .0899 Uiso . . H
  H92  .286  .246  -.292  .0899 Uiso . . H
  H101  .314  .099  -.243  .0887 Uiso . . H
  H102  .420  .172  -.183  .0887 Uiso . . H
  H191  -.092  .331  .116  .1064 Uiso . . H
  H192  .010  .258  .163  .1064 Uiso . . H
  H193  .060  .349  .177  .1064 Uiso . . H
  H201  .045  .438  .025  .0950 Uiso . . H
  H202  .066  .380  -.047  .0950 Uiso . . H
  H203  -.056  .386  -.029  .0950 Uiso . . H
  H221  .094  -.144  -.408  .1292 Uiso . . H
  H222  -.009  -.130  -.511  .1292 Uiso . . H
  H223  .118  -.178  -.511  .1292 Uiso . . H
  H231  .204  .010  -.584  .1216 Uiso . . H
  H232  .179  -.084  -.609  .1216 Uiso . . H
  H233  .068  -.031  -.622  .1216 Uiso . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
  Cu  .0415(2)  .0388(2)  .0573(3)  .0005(2)  .0182(2)  .0084(2) Cu
  Ni  .0417(2)  .0446(2)  .0453(2)  .0018(2)  .01700(10)
  .0005(2) Ni
  O1  .0436(9)  .0440(10)
  .0650(10)
  .0060(9)  .0206(8)  .0100(10)
  O
  O2  .0410(10)
  .0510(10)
  .0500(10)
  .0010(9)  .0110(8)  .0070(10)
  O
  O3  .0640(10)
  .0520(10)
  .0660(10)
  -.0020(10)
  .0278(9)  .0070(10)
  O
  O4  .123(2)  .102(2)  .0790(10) .000(2)  .0490(10)
  -.011(2) O
  O5  .0620(10)
  .0500(10)
  .0600(10)
  -.0030(10)
  .0323(8)  -.0050(10)
  O
  O6  .146(2)  .128(2)  .136(2)  -.077(2)  .055(2)  -.049(2) O
  N1  .0560(10)
  .0510(10)
  .0460(10) .0000(10)
  .0190(10) .0000(10)
  N
  N2  .0520(10)
  .0540(10)
  .0560(10) .0000(10)
  .0256(9)  -.0060(10)
  N
  N3  .0600(10)
  .076(2)  .0530(10)
  .0170(10)
  .0120(10)
  -.0100(10)
  N
  N4  .0550(10)
  .0470(10)
  .0590(10)
  .0060(10)
  .0210(10)
  -.0030(10)
  N
  N5  .053(2)  .077(2)  .070(2)  -.005(2)  .0060(10)
  -.003(2) N
  C1  .0370(10)
  .0370(10)
  .059(2)  -.0010(10)
  .0080(10)
  -.0020(10)
  C
  C2  .0440(10)
  .050(2)  .074(2)  .0000(10)
  .0210(10)
  .002(2) C
  C3  .049(2)  .058(2)  .094(2)  .002(2)  .0290(10)
  -.002(2) C
  C4  .048(2)  .056(2)  .103(3)  .013(2)  .019(2)  .002(2) C
  C5  .052(2)  .050(2)  .075(2)  .007(2)  .004(2)  .012(2) C
  C6  .0410(10)
  .045(2)  .055(2)  .0000(10)
  .0070(10)
  -.0010(10)
  C
  C7  .059(2)  .048(2)  .048(2)  -.001(2)  .0070(10)
  .0050(10)
  C
  C8  .076(2)  .070(2)  .050(2)  .005(2)  .0280(10)
  .006(2) C
  C9  .080(2)  .069(2)  .071(2)  -.008(2)  .0440(10)
  .005(2) C
  C10  .060(2)  .087(2)  .064(2)  -.008(2)  .0340(10)
  -.003(2) C
  C11  .0430(10)
  .056(2)  .069(2)  -.0020(10)
  .0230(10)
  -.013(2) C
  C12  .0420(10)
  .045(2)  .064(2)  .0030(10)
  .0120(10)
  -.0120(10)
  C
  C13  .046(2)  .063(2)  .085(2)  .004(2)  .004(2)  -.012(2) C
  C14  .064(2)  .073(2)  .080(2)  .011(2)  -.013(2)  -.008(2) C
  C15  .089(3)  .060(2)  .059(2)  .010(2)  -.005(2)  .001(2) C
  C16  .070(2)  .049(2)  .052(2)  .008(2)  .011(2)  .0010(10)
  C
  C17  .0490(10)
  .0380(10)
  .053(2)  .0070(10)
  .0110(10)
  -.0060(10)
  C
  C18  .052(2)  .048(2)  .051(2)  -.0010(10)
  .0150(10)
  -.0030(10)
  C
  C19  .092(2)  .088(3)  .074(2)  .020(2)  .044(2)  -.001(2) C
  C20  .088(2)  .054(2)  .095(2)  .012(2)  .035(2)  .008(2) C
  C21  .070(2)  .122(4)  .082(2)  -.014(3)  .020(2)  -.017(3) C
  C22  .078(3)  .102(3)  .107(3)  -.016(2)  .009(2)  .020(3) C
  C23  .091(3)  .107(3)  .083(3)  -.019(3)  .017(2)  .001(3) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu Ni . . 2.9967(4) yes
  Cu O1 . . 2.048(2) yes
  Cu O2 . . 2.063(2) yes
  Cu O3 . . 2.103(2) yes
  Ni O1 . . 2.016(2) yes
  Ni O2 . . 2.003(2) yes
  Ni O5 . . 2.152(2) yes
  Ni N1 . . 2.019(3) yes
  Ni N2 . . 2.014(3) yes
  Ni N3 . . 2.131(3) yes
  O1 C1 . . 1.322(3) no
  O2 C17 . . 1.321(4) no
  O3 N3 . . 1.319(4) yes
  O4 N3 . . 1.183(4) yes
  O5 C18 . . 1.240(4) no
  O6 C21 . . 1.185(6) no
  N1 C7 . . 1.281(4) no
  N1 C8 . . 1.463(4) no
  N2 C10 . . 1.479(4) no
  N2 C11 . . 1.277(4) no
  N4 C18 . . 1.310(4) no
  N4 C19 . . 1.462(4) no
  N4 C20 . . 1.442(4) no
  N5 C21 . . 1.341(6) no
  N5 C22 . . 1.444(5) no
  N5 C23 . . 1.427(5) no
  C1 C2 . . 1.406(5) no
  C1 C6 . . 1.405(4) no
  C2 C3 . . 1.374(5) no
  C2 H2 . .  .95 no
  C3 C4 . . 1.382(5) no
  C3 H3 . .  .95 no
  C4 C5 . . 1.367(5) no
  C4 H4 . .  .95 no
  C5 C6 . . 1.410(5) no
  C5 H5 . .  .95 no
  C6 C7 . . 1.450(5) no
  C7 H7 . .  .95 no
  C8 C9 . . 1.506(5) no
  C8 H81 . . 1.071 no
  C8 H82 . .  .978 no
  C9 C10 . . 1.521(5) no
  C9 H91 . . 1.001 no
  C9 H92 . .  .971 no
  C10 H101 . . 1.023 no
  C10 H102 . . 1.016 no
  C11 C12 . . 1.454(5) no
  C11 H11 . .  .95 no
  C12 C13 . . 1.400(5) no
  C12 C17 . . 1.410(5) no
  C13 C14 . . 1.361(6) no
  C13 H13 . .  .95 no
  C14 C15 . . 1.378(6) no
  C14 H14 . .  .95 no
  C15 C16 . . 1.374(5) no
  C15 H15 . .  .95 no
  C16 C17 . . 1.412(5) no
  C16 H16 . .  .95 no
  C18 H18 . .  .998 no
  C19 H191 . . 1.008 no
  C19 H192 . .  .893 no
  C19 H193 . . 1.051 no
  C20 H201 . .  .967 no
  C20 H202 . .  .875 no
  C20 H203 . .  .880 no
  C21 H21 . .  .985 no
  C22 H221 . . 1.011 no
  C22 H222 . . 1.019 no
  C22 H223 . .  .991 no
  C23 H231 . .  .996 no
  C23 H232 . .  .886 no
  C23 H233 . .  .953 no
_cod_database_code 2007147