#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012938.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_2012938
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m471
_journal_page_last  m474
_publ_section_title
;
Tetrakis(\m-guanidinoacetic acid-\k^2^O:O')bis[(nitrato-\k^2^O)copper(II)]
;
loop_
_publ_author_name
  'Jussara Lopes de Miranda'
  'Judith Felcman'
  'James L. Wardell'
  'Janet M. S. Skakle'
_chemical_formula_moiety  'C12 H28 Cu2 N16 O20'
_chemical_formula_sum  'C12 H28 Cu2 N16 O20'
_chemical_formula_iupac  '[Cu2 (N O3)2 (C3 H7 N3 O2)4]'
_chemical_formula_weight  843.58
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.2535(8)
_cell_length_b  10.3652(12)
_cell_length_c  10.5626(12)
_cell_angle_alpha  99.262(2)
_cell_angle_beta  94.862(2)
_cell_angle_gamma  105.844(2)
_cell_volume  747.05(15)
_cell_formula_units_Z  1
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.875
_diffrn_ambient_temperature  298(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 0.05573(4) 0.39677(3) 0.03268(3) 0.02115(10) Uani d . 1 . . Cu
  O1 0.2694(3) 0.53970(17) 0.14535(18) 0.0301(4) Uani d . 1 . . O
  O2 0.1848(3) 0.71442(17) 0.08056(19) 0.0300(4) Uani d . 1 . . O
  C1 0.2956(3) 0.6653(2) 0.1418(2) 0.0233(4) Uani d . 1 . . C
  C2 0.4821(4) 0.7604(2) 0.2181(3) 0.0273(5) Uani d . 1 . . C
  H2A 0.4824 0.7539 0.3087 0.033 Uiso calc R 1 . . H
  H2B 0.5900 0.7316 0.1880 0.033 Uiso calc R 1 . . H
  N1 0.5080(3) 0.9009(2) 0.2058(2) 0.0290(5) Uani d . 1 . . N
  H1 0.4112 0.9332 0.2127 0.035 Uiso calc R 1 . . H
  C3 0.6741(4) 0.9828(2) 0.1843(2) 0.0257(5) Uani d . 1 . . C
  N2 0.8383(3) 0.9524(2) 0.2049(3) 0.0348(5) Uani d . 1 . . N
  H2C 0.9454 1.0060 0.1890 0.042 Uiso calc R 1 . . H
  H2D 0.8392 0.8789 0.2344 0.042 Uiso calc R 1 . . H
  N3 0.6731(3) 1.0946(2) 0.1395(3) 0.0376(6) Uani d . 1 . . N
  H3A 0.7792 1.1474 0.1238 0.045 Uiso calc R 1 . . H
  H3B 0.5665 1.1145 0.1260 0.045 Uiso calc R 1 . . H
  O3 0.1931(3) 0.41627(19) -0.11745(19) 0.0322(4) Uani d . 1 . . O
  O4 0.1051(3) 0.59314(18) -0.17442(18) 0.0294(4) Uani d . 1 . . O
  C4 0.1972(3) 0.5065(2) -0.1854(2) 0.0241(5) Uani d . 1 . . C
  C5 0.3287(4) 0.5058(3) -0.2883(3) 0.0323(5) Uani d . 1 . . C
  H5A 0.4525 0.5013 -0.2498 0.039 Uiso calc R 1 . . H
  H5B 0.2733 0.4243 -0.3545 0.039 Uiso calc R 1 . . H
  N4 0.3602(3) 0.6244(2) -0.3486(2) 0.0294(4) Uani d . 1 . . N
  H4 0.2650 0.6574 -0.3616 0.035 Uiso calc R 1 . . H
  C6 0.5278(4) 0.6851(3) -0.3848(2) 0.0283(5) Uani d . 1 . . C
  N5 0.6796(3) 0.6381(3) -0.3691(2) 0.0377(5) Uani d . 1 . . N
  H5C 0.6701 0.5663 -0.3344 0.045 Uiso calc R 1 . . H
  H5D 0.7884 0.6791 -0.3934 0.045 Uiso calc R 1 . . H
  N6 0.5424(4) 0.7940(3) -0.4396(2) 0.0416(6) Uani d . 1 . . N
  H6A 0.4440 0.8240 -0.4511 0.050 Uiso calc R 1 . . H
  H6B 0.6503 0.8342 -0.4636 0.050 Uiso calc R 1 . . H
  N7 1.2363(3) 1.1781(2) 0.0977(2) 0.0265(4) Uani d . 1 . . N
  O5 1.0840(3) 1.21251(18) 0.0901(2) 0.0338(4) Uani d . 1 . . O
  O6 1.3866(3) 1.2486(2) 0.0676(2) 0.0393(5) Uani d . 1 . . O
  O7 1.2319(3) 1.0699(2) 0.1363(3) 0.0473(6) Uani d . 1 . . O
  N8 1.0644(4) 0.8231(3) -0.5208(3) 0.0419(6) Uani d . 1 . . N
  O8 0.9049(3) 0.8286(3) -0.5674(3) 0.0564(6) Uani d . 1 . . O
  O9 1.0676(4) 0.7543(3) -0.4343(3) 0.0658(8) Uani d . 1 . . O
  O10 1.2169(4) 0.8842(4) -0.5553(4) 0.0847(10) Uani d . 1 . . O
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 0.01961(15) 0.02001(14) 0.02490(16) 0.00489(10) 0.00108(10) 0.00995(10)
  O1 0.0269(9) 0.0227(8) 0.0377(10) 0.0033(7) -0.0058(7) 0.0096(7)
  O2 0.0250(9) 0.0245(8) 0.0380(10) 0.0037(7) -0.0061(7) 0.0100(7)
  C1 0.0224(11) 0.0233(10) 0.0233(11) 0.0045(8) 0.0022(8) 0.0065(9)
  C2 0.0241(11) 0.0236(10) 0.0318(13) 0.0034(9) -0.0034(9) 0.0084(9)
  N1 0.0220(10) 0.0220(9) 0.0431(13) 0.0065(8) 0.0027(9) 0.0074(9)
  C3 0.0243(11) 0.0237(10) 0.0270(12) 0.0047(9) -0.0001(9) 0.0052(9)
  N2 0.0200(10) 0.0345(11) 0.0520(14) 0.0051(9) 0.0020(9) 0.0205(10)
  N3 0.0270(11) 0.0303(11) 0.0589(16) 0.0074(9) 0.0024(10) 0.0215(11)
  O3 0.0367(10) 0.0325(9) 0.0360(10) 0.0148(8) 0.0133(8) 0.0188(8)
  O4 0.0326(9) 0.0300(8) 0.0315(9) 0.0128(7) 0.0107(7) 0.0132(7)
  C4 0.0218(11) 0.0243(10) 0.0251(11) 0.0039(8) 0.0017(9) 0.0069(9)
  C5 0.0355(14) 0.0304(12) 0.0369(14) 0.0122(11) 0.0139(11) 0.0138(11)
  N4 0.0260(10) 0.0353(11) 0.0330(11) 0.0121(9) 0.0078(8) 0.0162(9)
  C6 0.0292(12) 0.0351(12) 0.0186(11) 0.0066(10) 0.0017(9) 0.0054(9)
  N5 0.0284(11) 0.0509(14) 0.0380(13) 0.0127(10) 0.0087(10) 0.0166(11)
  N6 0.0353(13) 0.0506(14) 0.0433(14) 0.0080(11) 0.0073(11) 0.0281(12)
  N7 0.0267(10) 0.0244(9) 0.0275(11) 0.0077(8) -0.0025(8) 0.0053(8)
  O5 0.0246(9) 0.0307(9) 0.0522(12) 0.0113(7) 0.0043(8) 0.0204(9)
  O6 0.0266(10) 0.0478(11) 0.0422(12) 0.0054(8) 0.0062(8) 0.0134(9)
  O7 0.0400(12) 0.0387(11) 0.0764(17) 0.0214(9) 0.0098(11) 0.0308(11)
  N8 0.0329(13) 0.0498(14) 0.0459(15) 0.0109(11) 0.0057(11) 0.0190(12)
  O8 0.0389(12) 0.0815(17) 0.0598(15) 0.0222(12) 0.0027(11) 0.0387(13)
  O9 0.0452(14) 0.098(2) 0.0730(18) 0.0286(14) 0.0094(13) 0.0551(17)
  O10 0.0458(15) 0.103(2) 0.125(3) 0.0195(16) 0.0376(17) 0.067(2)
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 O1 . 1.9696(17) Yes
  Cu1 O2 2_565 1.9766(17) Yes
  Cu1 O3 . 1.9520(19) Yes
  Cu1 O4 2_565 1.9814(19) Yes
  Cu1 O5 1_445 2.1500(18) Yes
  Cu1 Cu1 2_565 2.6525(6) Yes
  O1 C1 . 1.271(3) ?
  O2 C1 . 1.250(3) ?
  C1 C2 . 1.511(3) ?
  C2 N1 . 1.446(3) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  N1 C3 . 1.332(3) ?
  N1 H1 . 0.8600 ?
  C3 N3 . 1.322(3) ?
  C3 N2 . 1.322(3) ?
  N2 H2C . 0.8700 ?
  N2 H2D . 0.8700 ?
  N3 H3A . 0.8600 ?
  N3 H3B . 0.8600 ?
  O3 C4 . 1.263(3) ?
  O4 C4 . 1.254(3) ?
  C4 C5 . 1.506(4) ?
  C5 N4 . 1.447(3) ?
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  N4 C6 . 1.326(3) ?
  N4 H4 . 0.8600 ?
  C6 N5 . 1.328(4) ?
  C6 N6 . 1.332(3) ?
  N5 H5C . 0.8700 ?
  N5 H5D . 0.8700 ?
  N6 H6A . 0.8600 ?
  N6 H6B . 0.8600 ?
  N7 O6 . 1.234(3) ?
  N7 O7 . 1.247(3) ?
  N7 O5 . 1.251(3) ?
  N8 O10 . 1.232(4) ?
  N8 O8 . 1.239(3) ?
  N8 O9 . 1.248(3) ?