#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011755.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_2011755
loop_
_publ_author_name
'Lynch, Daniel E.'
'Duckhouse, Helen L.'
_publ_section_title
;
Tetrakis[\m-(4-nitrophenyl)acetato-O:O']bis(\m-2-aminopyrimidine-N^1^)
copper(II)]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              158
_journal_page_last               159
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu2 (C4 H5 N3 )2 (C8 H6 NO4 )4 ]'
_chemical_formula_moiety         'C40 H34 Cu2 N10 O16'
_chemical_formula_sum            'C40 H34 Cu2 N10 O16'
_chemical_formula_weight         1037.85
_chemical_melting_point          466.0(10)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.159(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.134(5)
_cell_length_b                   18.9575(8)
_cell_length_c                   14.0859(6)
_cell_measurement_temperature    150(2)
_cell_volume                     4266.9(13)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.616
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '465-467 K' was changed to
'466.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011755
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 .81174(3) .70652(4) .02487(5) .0285(2) Uani d . 1 . . Cu
Cu2 .67440(3) .78285(4) -.00720(5) .0290(2) Uani d . 1 . . Cu
C1A .9219(3) .8986(3) -.1005(5) .0375(16) Uani d . 1 . . C
C11A .8309(3) .9052(4) -.1115(6) .060(2) Uani d . 1 . . C
H11A .8251 .9473 -.0730 .075 Uiso calc R 1 . . H
H12A .7972 .9138 -.1842 .075 Uiso calc R 1 . . H
C12A .7940(3) .8432(4) -.0763(4) .0385(16) Uani d . 1 . . C
O12A .8316(2) .7852(2) -.0596(3) .0347(10) Uani d . 1 . . O
O13A .7257(2) .8558(2) -.0632(3) .0371(10) Uani d . 1 . . O
C2A .9851(4) .9100(3) -.0075(5) .0433(17) Uani d . 1 . . C
H2A .9714 .9168 .0515 .054 Uiso calc R 1 . . H
C3A 1.0676(3) .9115(4) .0008(5) .0421(17) Uani d . 1 . . C
H3A 1.1112 .9212 .0639 .053 Uiso calc R 1 . . H
C4A 1.0842(3) .8985(4) -.0854(5) .0430(17) Uani d . 1 . . C
N41A 1.1714(4) .9027(4) -.0800(6) .075(2) Uani d . 1 . . N
O41A 1.2194(3) .9406(4) -.0186(5) .099(2) Uani d . 1 . . O
O42A 1.1889(3) .8638(4) -.1418(5) .122(3) Uani d . 1 . . O
C5A 1.0234(4) .8831(4) -.1776(5) .0485(18) Uani d . 1 . . C
H5A 1.0375 .8718 -.2351 .061 Uiso calc R 1 . . H
C6A .9418(4) .8846(3) -.1844(5) .0445(17) Uani d . 1 . . C
H6A .8984 .8758 -.2480 .056 Uiso calc R 1 . . H
C1B .9525(3) .8627(3) .2863(4) .0312(14) Uani d . 1 . . C
C11B .8614(3) .8521(4) .2695(4) .0454(18) Uani d . 1 . . C
H11B .8345 .8987 .2663 .057 Uiso calc R 1 . . H
H12B .8567 .8260 .3280 .057 Uiso calc R 1 . . H
C12B .8154(3) .8118(3) .1726(4) .0341(15) Uani d . 1 . . C
O12B .8567(2) .7685(2) .1420(3) .0357(10) Uani d . 1 . . O
O13B .7376(2) .8235(2) .1287(3) .0389(11) Uani d . 1 . . O
C2B 1.0089(3) .8071(4) .3211(4) .0410(16) Uani d . 1 . . C
H2B .9905 .7634 .3386 .051 Uiso calc R 1 . . H
C3B 1.0919(3) .8152(4) .3304(5) .0423(16) Uani d . 1 . . C
H3B 1.1302 .7773 .3545 .053 Uiso calc R 1 . . H
C4B 1.1176(3) .8772(4) .3050(4) .0350(15) Uani d . 1 . . C
N41B 1.2043(3) .8842(3) .3093(4) .0472(15) Uani d . 1 . . N
O41B 1.2527(3) .8355(3) .3447(4) .0650(15) Uani d . 1 . . O
O42B 1.2231(2) .9400(3) .2756(4) .0590(14) Uani d . 1 . . O
C5B 1.0652(3) .9345(4) .2751(4) .0415(16) Uani d . 1 . . C
H5B 1.0851 .9786 .2611 .052 Uiso calc R 1 . . H
C6B .9817(3) .9259(4) .2660(4) .0400(16) Uani d . 1 . . C
H6B .9445 .9648 .2453 .050 Uiso calc R 1 . . H
C1C .5635(3) .5901(3) .1254(5) .0394(16) Uani d . 1 . . C
C11C .6544(3) .5923(4) .1405(6) .066(2) Uani d . 1 . . C
H11C .6679 .5478 .1130 .082 Uiso calc R 1 . . H
H12C .6863 .5921 .2148 .082 Uiso calc R 1 . . H
C12C .6873(3) .6521(3) .0955(4) .0330(15) Uani d . 1 . . C
O12C .7621(2) .6460(2) .1032(3) .0338(10) Uani d . 1 . . O
O13C .6395(2) .7025(2) .0547(3) .0371(10) Uani d . 1 . . O
C2C .5015(3) .5893(3) .0290(5) .0408(16) Uani d . 1 . . C
H2C .5166 .5958 -.0290 .051 Uiso calc R 1 . . H
C3C .4183(3) .5794(3) .0158(5) .0393(16) Uani d . 1 . . C
H3C .3761 .5776 -.0502 .049 Uiso calc R 1 . . H
C4C .3989(3) .5723(3) .1027(5) .0382(16) Uani d . 1 . . C
N41C .3114(3) .5574(3) .0917(5) .0483(15) Uani d . 1 . . N
O41C .2610(3) .5471(3) .0063(4) .0680(16) Uani d . 1 . . O
O42C .2946(3) .5561(3) .1684(4) .0688(16) Uani d . 1 . . O
C5C .4574(3) .5748(4) .1980(5) .0421(16) Uani d . 1 . . C
H5C .4416 .5699 .2558 .053 Uiso calc R 1 . . H
C6C .5406(3) .5847(3) .2100(5) .0397(16) Uani d . 1 . . C
H6C .5821 .5878 .2764 .050 Uiso calc R 1 . . H
C1D .5350(3) .6485(3) -.2842(4) .0282(13) Uani d . 1 . . C
C11D .6248(3) .6259(3) -.2390(4) .0331(15) Uani d . 1 . . C
H11D .6502 .6287 -.2919 .041 Uiso calc R 1 . . H
H12D .6274 .5762 -.2167 .041 Uiso calc R 1 . . H
C12D .6751(3) .6716(3) -.1485(4) .0284(14) Uani d . 1 . . C
O12D .7472(2) .6501(2) -.0936(3) .0335(10) Uani d . 1 . . O
O13D .64227(19) .7275(2) -.1335(3) .0341(10) Uani d . 1 . . O
C2D .5135(3) .7100(3) -.3384(4) .0315(14) Uani d . 1 . . C
H2D .5557 .7365 -.3515 .039 Uiso calc R 1 . . H
C3D .4329(3) .7344(3) -.3742(4) .0359(15) Uani d . 1 . . C
H3D .4188 .7771 -.4118 .045 Uiso calc R 1 . . H
C4D .3726(3) .6953(3) -.3545(4) .0353(15) Uani d . 1 . . C
N41D .2860(3) .7225(3) -.3915(4) .0464(14) Uani d . 1 . . N
O41D .2728(3) .7813(3) -.4273(4) .0719(16) Uani d . 1 . . O
O42D .2320(3) .6841(3) -.3821(4) .0747(17) Uani d . 1 . . O
C5D .3903(3) .6323(3) -.3033(4) .0393(16) Uani d . 1 . . C
H5D .3474 .6054 -.2926 .049 Uiso calc R 1 . . H
C6D .4725(3) .6090(3) -.2678(4) .0363(15) Uani d . 1 . . C
H6D .4864 .5655 -.2320 .045 Uiso calc R 1 . . H
N1E .9359(2) .6676(3) .0511(3) .0271(11) Uani d . 1 . . N
C2E .9602(3) .6025(3) .0363(4) .0293(14) Uani d . 1 . . C
N21E .9021(2) .5522(3) .0039(4) .0366(13) Uani d . 1 . . N
H21E .8494 .5621 -.0072 .046 Uiso calc R 1 . . H
H22E .9165 .5091 -.0064 .046 Uiso calc R 1 . . H
N3E 1.0397(2) .5837(3) .0524(3) .0334(12) Uani d . 1 . . N
C4E 1.0966(3) .6339(3) .0828(5) .0385(16) Uani d . 1 . . C
H4E 1.1530 .6221 .0935 .048 Uiso calc R 1 . . H
C5E 1.0787(3) .7025(3) .0998(4) .0393(16) Uani d . 1 . . C
H5E 1.1208 .7377 .1227 .049 Uiso calc R 1 . . H
C6E .9961(3) .7165(3) .0816(4) .0363(15) Uani d . 1 . . C
H6E .9808 .7634 .0911 .045 Uiso calc R 1 . . H
N1F .5507(2) .8270(3) -.0538(3) .0280(11) Uani d . 1 . . N
C2F .5313(3) .8931(3) -.0339(4) .0308(14) Uani d . 1 . . C
N21F .5929(2) .9401(3) .0040(3) .0358(13) Uani d . 1 . . N
H21F .6451 .9278 .0156 .045 Uiso calc R 1 . . H
H22F .5813 .9834 .0173 .045 Uiso calc R 1 . . H
N3F .4528(2) .9169(3) -.0500(3) .0332(12) Uani d . 1 . . N
C4F .3916(3) .8703(4) -.0912(4) .0366(16) Uani d . 1 . . C
H4F .3358 .8844 -.1019 .046 Uiso calc R 1 . . H
C5F .4045(3) .8033(3) -.1189(4) .0349(15) Uani d . 1 . . C
H5F .3594 .7721 -.1513 .044 Uiso calc R 1 . . H
C6F .4866(3) .7837(3) -.0971(4) .0327(14) Uani d . 1 . . C
H6F .4979 .7372 -.1139 .041 Uiso calc R 1 . . 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
Cu1 .0208(3) .0278(4) .0385(4) .0001(3) .0128(3) -.0047(4)
Cu2 .0209(3) .0274(5) .0397(4) .0010(3) .0121(3) -.0040(4)
C1A .026(3) .026(4) .061(4) .002(3) .017(3) .015(3)
C11A .035(4) .047(5) .100(6) .008(3) .027(4) .044(4)
C12A .026(3) .045(5) .036(4) -.002(3) .002(3) .003(3)
O12A .030(2) .031(3) .047(2) .0008(19) .0180(18) .001(2)
O13A .023(2) .031(3) .057(3) .0018(18) .0151(19) .003(2)
C2A .046(4) .045(5) .043(4) .005(3) .021(3) .011(3)
C3A .028(3) .046(5) .050(4) -.003(3) .011(3) .003(3)
C4A .031(3) .041(5) .062(5) .005(3) .023(3) .010(4)
N41A .038(4) .101(7) .091(6) .007(4) .028(4) .011(5)
O41A .037(3) .102(6) .145(6) -.029(3) .016(3) .003(4)
O42A .069(4) .167(8) .154(6) -.010(4) .069(4) -.047(6)
C5A .055(4) .050(5) .045(4) .004(3) .023(4) -.003(4)
C6A .041(4) .040(5) .048(4) .001(3) .011(3) .004(3)
C1B .030(3) .035(4) .031(3) -.003(3) .013(3) -.008(3)
C11B .031(3) .062(5) .042(4) -.005(3) .012(3) -.018(4)
C12B .028(3) .032(4) .041(4) -.003(3) .012(3) .000(3)
O12B .027(2) .038(3) .042(2) -.0008(18) .0128(18) -.014(2)
O13B .031(2) .042(3) .043(3) .0006(19) .0119(19) -.015(2)
C2B .039(3) .039(4) .042(4) -.010(3) .011(3) -.001(3)
C3B .031(3) .044(5) .047(4) .000(3) .009(3) .001(3)
C4B .023(3) .038(4) .039(4) -.007(3) .006(3) -.006(3)
N41B .035(3) .055(5) .047(4) -.011(3) .009(3) -.012(3)
O41B .034(3) .073(4) .083(4) .012(3) .015(2) .004(3)
O42B .046(3) .058(4) .082(4) -.017(2) .033(3) -.007(3)
C5B .043(4) .037(4) .046(4) -.010(3) .017(3) .002(3)
C6B .030(3) .042(5) .044(4) .002(3) .009(3) -.004(3)
C1C .030(3) .034(4) .053(4) .003(3) .013(3) .012(3)
C11C .035(4) .059(6) .104(6) .006(3) .024(4) .046(5)
C12C .030(3) .034(4) .033(4) -.003(3) .008(3) .000(3)
O12C .023(2) .036(3) .043(2) .0041(18) .0119(17) .006(2)
O13C .027(2) .035(3) .054(3) .0041(19) .0189(18) .011(2)
C2C .039(3) .045(5) .046(4) -.001(3) .025(3) .004(3)
C3C .024(3) .048(5) .044(4) .001(3) .009(3) .004(3)
C4C .029(3) .029(4) .057(5) -.003(3) .017(3) .005(3)
N41C .034(3) .043(4) .069(4) .004(3) .019(3) .014(3)
O41C .035(3) .082(4) .077(4) -.013(3) .009(3) .013(3)
O42C .054(3) .089(5) .080(4) .008(3) .045(3) .021(3)
C5C .041(4) .043(5) .046(4) .002(3) .021(3) .001(3)
C6C .029(3) .039(4) .045(4) .004(3) .006(3) .007(3)
C1D .029(3) .028(4) .029(3) -.002(3) .012(2) -.003(3)
C11D .029(3) .039(4) .034(3) -.004(3) .015(3) -.006(3)
C12D .025(3) .031(4) .032(3) -.004(3) .014(3) -.001(3)
O12D .024(2) .031(3) .044(2) .0007(17) .0105(18) -.009(2)
O13D .0235(19) .036(3) .041(2) .0053(18) .0085(17) -.010(2)
C2D .026(3) .035(4) .037(3) -.005(3) .016(3) -.004(3)
C3D .040(3) .031(4) .040(4) .005(3) .018(3) .005(3)
C4D .025(3) .039(4) .042(4) .005(3) .012(3) .003(3)
N41D .029(3) .051(4) .056(4) .010(3) .011(3) .007(3)
O41D .043(3) .067(4) .100(4) .020(3) .020(3) .037(4)
O42D .030(2) .062(4) .134(5) .002(2) .033(3) .005(3)
C5D .034(3) .038(4) .050(4) -.005(3) .020(3) .001(3)
C6D .024(3) .032(4) .054(4) .002(3) .016(3) .006(3)
N1E .021(2) .026(3) .036(3) -.001(2) .011(2) -.007(2)
C2E .029(3) .027(4) .033(4) -.003(3) .013(3) .006(3)
N21E .022(2) .022(3) .070(4) .003(2) .021(2) -.008(3)
N3E .018(2) .033(3) .048(3) .006(2) .010(2) .001(3)
C4E .022(3) .040(4) .057(4) .001(3) .019(3) -.001(3)
C5E .024(3) .038(4) .059(4) .001(3) .018(3) -.007(3)
C6E .032(3) .023(4) .052(4) .002(3) .013(3) -.007(3)
N1F .023(2) .025(3) .036(3) -.002(2) .011(2) .002(2)
C2F .028(3) .032(4) .032(3) .007(3) .010(3) .006(3)
N21F .020(2) .027(3) .057(3) .005(2) .009(2) -.006(3)
N3F .024(2) .037(3) .042(3) .007(2) .016(2) -.003(3)
C4F .023(3) .050(5) .042(4) .001(3) .019(3) .002(3)
C5F .024(3) .041(4) .039(4) -.004(3) .012(3) -.006(3)
C6F .029(3) .025(4) .046(4) .004(3) .016(3) -.003(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O12B . 1.943(4) ?
Cu1 O12D . 1.955(4) ?
Cu1 O12C . 1.983(4) ?
Cu1 O12A . 2.012(4) ?
Cu1 N1E . 2.154(4) ?
Cu1 Cu2 . 2.6586(10) ?
Cu2 O13A . 1.951(4) ?
Cu2 O13C . 1.954(4) ?
Cu2 O13D . 1.966(4) ?
Cu2 O13B . 1.984(4) ?
Cu2 N1F . 2.150(4) ?
C1A C6A . 1.369(8) ?
C1A C2A . 1.382(8) ?
C1A C11A . 1.517(7) ?
C11A C12A . 1.502(8) ?
C11A H11A . .9900 ?
C11A H12A . .9900 ?
C12A O12A . 1.253(7) ?
C12A O13A . 1.271(6) ?
C2A C3A . 1.376(7) ?
C2A H2A . .9500 ?
C3A C4A . 1.366(8) ?
C3A H3A . .9500 ?
C4A C5A . 1.372(8) ?
C4A N41A . 1.470(8) ?
N41A O41A . 1.195(8) ?
N41A O42A . 1.257(9) ?
C5A C6A . 1.366(7) ?
C5A H5A . .9500 ?
C6A H6A . .9500 ?
C1B C6B . 1.367(8) ?
C1B C2B . 1.395(8) ?
C1B C11B . 1.505(7) ?
C11B C12B . 1.513(8) ?
C11B H11B . .9900 ?
C11B H12B . .9900 ?
C12B O12B . 1.257(6) ?
C12B O13B . 1.271(6) ?
C2B C3B . 1.387(7) ?
C2B H2B . .9500 ?
C3B C4B . 1.349(8) ?
C3B H3B . .9500 ?
C4B C5B . 1.374(8) ?
C4B N41B . 1.470(7) ?
N41B O41B . 1.221(7) ?
N41B O42B . 1.249(7) ?
C5B C6B . 1.398(7) ?
C5B H5B . .9500 ?
C6B H6B . .9500 ?
C1C C6C . 1.387(8) ?
C1C C2C . 1.389(8) ?
C1C C11C . 1.494(7) ?
C11C C12C . 1.504(8) ?
C11C H11C . .9900 ?
C11C H12C . .9900 ?
C12C O12C . 1.253(6) ?
C12C O13C . 1.255(7) ?
C2C C3C . 1.382(7) ?
C2C H2C . .9500 ?
C3C C4C . 1.386(8) ?
C3C H3C . .9500 ?
C4C C5C . 1.356(8) ?
C4C N41C . 1.477(7) ?
N41C O42C . 1.214(6) ?
N41C O41C . 1.217(6) ?
C5C C6C . 1.387(7) ?
C5C H5C . .9500 ?
C6C H6C . .9500 ?
C1D C2D . 1.370(8) ?
C1D C6D . 1.392(7) ?
C1D C11D . 1.499(7) ?
C11D C12D . 1.526(7) ?
C11D H11D . .9900 ?
C11D H12D . .9900 ?
C12D O13D . 1.252(7) ?
C12D O12D . 1.265(6) ?
C2D C3D . 1.369(7) ?
C2D H2D . .9500 ?
C3D C4D . 1.378(7) ?
C3D H3D . .9500 ?
C4D C5D . 1.372(8) ?
C4D N41D . 1.476(7) ?
N41D O41D . 1.211(7) ?
N41D O42D . 1.222(6) ?
C5D C6D . 1.387(7) ?
C5D H5D . .9500 ?
C6D H6D . .9500 ?
N1E C6E . 1.338(7) ?
N1E C2E . 1.343(7) ?
C2E N21E . 1.335(7) ?
C2E N3E . 1.344(6) ?
N21E H21E . .8800 ?
N21E H22E . .8800 ?
N3E C4E . 1.319(7) ?
C4E C5E . 1.375(8) ?
C4E H4E . .9500 ?
C5E C6E . 1.370(7) ?
C5E H5E . .9500 ?
C6E H6E . .9500 ?
N1F C6F . 1.329(7) ?
N1F C2F . 1.350(7) ?
C2F N21F . 1.337(7) ?
C2F N3F . 1.359(6) ?
N21F H21F . .8800 ?
N21F H22F . .8800 ?
N3F C4F . 1.332(7) ?
C4F C5F . 1.370(8) ?
C4F H4F . .9500 ?
C5F C6F . 1.378(7) ?
C5F H5F . .9500 ?
C6F H6F . .9500 ?