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#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101095.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
loop_
_publ_author_name
'Francisco Hueso-Ureña'
'Antonio L. Peñas-Chamorro'
'Miguel N. Moreno-Carretero'
'Miguel Quirós'
'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
;
_journal_name_full               Polyhedron
_journal_page_first              351
_journal_page_last               360
_journal_paper_doi               10.1016/S0277-5387(98)00303-9
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C8 H11 Cu N7 O5'
_chemical_formula_weight         348.78
_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                 97.482(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9193(7)
_cell_length_b                   11.8361(8)
_cell_length_c                   15.259(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1239.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.870
_refine_ls_R_factor_obs          0.0347
_refine_ls_wR_factor_obs         0.0971
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101095
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_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_
_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) . ?
