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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1101095.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_1101095
_journal_name_full  'Polyhedron'
_journal_volume  18
_journal_page_first  351
_journal_page_last  360
_journal_year  1999
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Francisco Hueso-Ure\~na'
  'Antonio L. Pe\~nas-Chamorro'
  'Miguel N. Moreno-Carretero'
  'Miguel Quir\'os'
  'Juan M. Salas'
_publ_section_title
;
 Synthesis, spectral and XRD studies on three O-nitrito-complexes
 with new N,N,O-tridentate Schiff bases derived from
 6-amino-5-formyl-1,3-dimethyluracil and semicarbazide,
 acetylhydrazine and benzoylhydrazine
;
_chemical_formula_sum  'C8 H11 Cu N7 O5'
_chemical_formula_weight  348.78
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  6.9193(7)
_cell_length_b  11.8361(8)
_cell_length_c  15.259(2)
_cell_angle_alpha  90.00
_cell_angle_beta  97.482(10)
_cell_angle_gamma  90.00
_cell_volume  1239.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.870
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0347
_refine_ls_wR_factor_obs  0.0971
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.17464(4) 0.18451(2) 0.04012(2) 0.02767(9) Uani 1 d . .
N1 N 0.3858(3) -0.1153(2) 0.16500(12) 0.0300(4) Uani 1 d . .
C1 C 0.4120(4) -0.0773(2) 0.2572(2) 0.0432(6) Uani 1 d . .
H11 H 0.4504(29) -0.1402(4) 0.2952(2) 0.052 Uiso 1 d R .
H12 H 0.2919(9) -0.0465(16) 0.2718(4) 0.052 Uiso 1 d R .
H13 H 0.5115(21) -0.0204(13) 0.2649(3) 0.052 Uiso 1 d R .
C2 C 0.4292(3) -0.2280(2) 0.1508(2) 0.0338(4) Uani 1 d . .
O2 O 0.4914(3) -0.2910(2) 0.21054(14) 0.0493(5) Uani 1 d . .
N3 N 0.3995(3) -0.2653(2) 0.06419(14) 0.0360(4) Uani 1 d . .
C3 C 0.4359(5) -0.3852(2) 0.0490(2) 0.0505(7) Uani 1 d . .
H31 H 0.4324(31) -0.3985(4) -0.0133(2) 0.061 Uiso 1 d R .
H32 H 0.3375(18) -0.4301(2) 0.0713(13) 0.061 Uiso 1 d R .
H33 H 0.5618(14) -0.4056(5) 0.0789(12) 0.061 Uiso 1 d R .
C4 C 0.3283(4) -0.1987(2) -0.0085(2) 0.0342(5) Uani 1 d . .
O4 O 0.3062(4) -0.2410(2) -0.08247(13) 0.0576(6) Uani 1 d . .
C5 C 0.2868(3) -0.0830(2) 0.00996(14) 0.0268(4) Uani 1 d . .
C51 C 0.2272(3) -0.0157(2) -0.06479(14) 0.0280(4) Uani 1 d . .
H51 H 0.2184(3) -0.0499(2) -0.12007(14) 0.034 Uiso 1 d R .
N51 N 0.1838(3) 0.09103(14) -0.06160(11) 0.0271(3) Uani 1 d . .
N52 N 0.1272(3) 0.1485(2) -0.13972(12) 0.0341(4) Uani 1 d D .
H52 H 0.1153(44) 0.1175(25) -0.1935(13) 0.041 Uiso 1 d D .
C52 C 0.0768(3) 0.2573(2) -0.12859(14) 0.0305(4) Uani 1 d . .
O52 O 0.0844(3) 0.29685(13) -0.05136(10) 0.0352(4) Uani 1 d . .
N53 N 0.0184(4) 0.3183(2) -0.19993(13) 0.0434(5) Uani 1 d . .
H53 H -0.0158(4) 0.3875(2) -0.19447(13) 0.052 Uiso 1 d R .
H54 H 0.0148(4) 0.2888(2) -0.25163(13) 0.052 Uiso 1 d R .
C6 C 0.3147(3) -0.0407(2) 0.09813(13) 0.0259(4) Uani 1 d . .
N6 N 0.2773(3) 0.06502(15) 0.11779(12) 0.0317(4) Uani 1 d D .
H6 H 0.3170(40) 0.0851(25) 0.1734(13) 0.038 Uiso 1 d D .
N1N N 0.0924(4) 0.3861(2) 0.13044(15) 0.0458(5) Uani 1 d . .
O1N O 0.1462(3) 0.28366(15) 0.13745(11) 0.0389(4) Uani 1 d . .
O2N O 0.0761(3) 0.44787(14) 0.19442(11) 0.0435(4) Uani 1 d . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0407(2) 0.02005(13) 0.02249(13) -0.00029(8) 0.00496(10) 0.00606(9)
N1 0.0383(9) 0.0223(8) 0.0283(8) 0.0014(6) 0.0004(7) 0.0049(7)
C1 0.065(2) 0.0327(11) 0.0288(10) 0.0006(9) -0.0037(11) 0.0103(11)
C2 0.0355(11) 0.0225(9) 0.0424(12) 0.0012(8) 0.0012(9) 0.0031(8)
O2 0.0676(13) 0.0294(8) 0.0472(11) 0.0077(8) -0.0066(9) 0.0113(9)
N3 0.0484(11) 0.0171(8) 0.0413(10) -0.0018(7) 0.0021(8) 0.0036(7)
C3 0.072(2) 0.0190(10) 0.059(2) -0.0042(10) 0.0019(14) 0.0084(11)
C4 0.0464(13) 0.0201(9) 0.0369(11) -0.0017(8) 0.0079(9) -0.0007(8)
O4 0.107(2) 0.0253(8) 0.0398(10) -0.0085(7) 0.0064(11) 0.0062(10)
C5 0.0325(9) 0.0192(8) 0.0290(9) -0.0022(7) 0.0055(7) 0.0011(7)
C51 0.0367(10) 0.0216(8) 0.0263(9) -0.0021(7) 0.0060(8) -0.0009(8)
N51 0.0371(9) 0.0218(7) 0.0225(7) 0.0011(6) 0.0037(6) 0.0023(7)
N52 0.0560(12) 0.0233(8) 0.0226(8) 0.0006(6) 0.0042(8) 0.0062(8)
C52 0.0413(11) 0.0243(9) 0.0262(9) 0.0017(7) 0.0059(8) 0.0034(8)
O52 0.0562(10) 0.0245(7) 0.0255(7) 0.0004(6) 0.0072(7) 0.0091(7)
N53 0.077(2) 0.0282(9) 0.0249(9) 0.0025(7) 0.0068(9) 0.0157(10)
C6 0.0296(9) 0.0204(8) 0.0274(9) 0.0004(7) 0.0021(7) 0.0020(7)
N6 0.0476(11) 0.0215(8) 0.0251(8) -0.0015(6) 0.0012(7) 0.0076(7)
N1N 0.070(2) 0.0316(10) 0.0353(10) -0.0002(8) 0.0061(10) 0.0074(10)
O1N 0.0642(11) 0.0264(7) 0.0261(7) -0.0015(6) 0.0058(7) 0.0142(8)
O2N 0.0788(13) 0.0258(7) 0.0260(7) -0.0019(6) 0.0069(8) 0.0121(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N51 1.914(2) . ?
Cu N6 1.921(2) . ?
Cu O1N 1.923(2) . ?
Cu O52 1.970(2) . ?
N1 C6 1.389(3) . ?
N1 C2 1.391(3) . ?
N1 C1 1.465(3) . ?
C2 O2 1.212(3) . ?
C2 N3 1.383(3) . ?
N3 C4 1.397(3) . ?
N3 C3 1.465(3) . ?
C4 O4 1.226(3) . ?
C4 C5 1.435(3) . ?
C5 C51 1.408(3) . ?
C5 C6 1.425(3) . ?
C51 N51 1.301(3) . ?
N51 N52 1.384(2) . ?
N52 C52 1.351(3) . ?
N52 O2N 2.756(3) 4_565 ?
C52 O52 1.263(3) . ?
C52 N53 1.324(3) . ?
N53 O2N 2.848(3) 3_565 ?
N53 O1N 2.994(3) 4_565 ?
C6 N6 1.321(2) . ?
N1N O2N 1.236(3) . ?
N1N O1N 1.269(3) . ?
_cod_database_code 1101095