#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101096.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_1101096
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            'C9 H14 Cu N6 O6'
_chemical_formula_weight         365.80
_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                 93.981(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2910(5)
_cell_length_b                   12.0171(9)
_cell_length_c                   21.792(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1382.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.758
_refine_ls_R_factor_obs          0.0808
_refine_ls_wR_factor_obs         0.1241
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101096
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 0.41887(14) 0.39139(6) 0.16365(3) 0.0348(2) Uani 1 d . .
N1 N 0.8679(9) 0.1224(4) 0.1127(2) 0.0352(11) Uani 1 d . .
C1 C 0.7795(13) 0.0384(5) 0.1553(3) 0.045(2) Uani 1 d . .
H11 H 0.6091(28) 0.0171(23) 0.1425(10) 0.055 Uiso 1 d R .
H12 H 0.7839(69) 0.0688(12) 0.1961(4) 0.055 Uiso 1 d R .
H13 H 0.8877(45) -0.0258(14) 0.1552(13) 0.055 Uiso 1 d R .
C2 C 1.0582(11) 0.0905(5) 0.0758(3) 0.0381(14) Uani 1 d . .
O2 O 1.1504(9) -0.0019(3) 0.0784(2) 0.0485(12) Uani 1 d . .
N3 N 1.1351(9) 0.1691(4) 0.0345(2) 0.0342(11) Uani 1 d . .
C3 C 1.3292(12) 0.1352(5) -0.0062(3) 0.049(2) Uani 1 d . .
H31 H 1.2638(30) 0.1428(33) -0.0482(3) 0.058 Uiso 1 d R .
H32 H 1.3749(57) 0.0591(12) 0.0018(13) 0.058 Uiso 1 d R .
H33 H 1.4761(32) 0.1816(23) 0.0009(14) 0.058 Uiso 1 d R .
C4 C 1.0511(11) 0.2778(5) 0.0317(3) 0.0350(13) Uani 1 d . .
O4 O 1.1447(9) 0.3419(3) -0.0060(2) 0.0474(12) Uani 1 d . .
C5 C 0.8575(11) 0.3084(5) 0.0705(2) 0.0326(13) Uani 1 d . .
C51 C 0.7721(11) 0.4195(5) 0.0670(3) 0.0337(13) Uani 1 d . .
H51 H 0.8461(11) 0.4666(5) 0.0395(3) 0.040 Uiso 1 d R .
N51 N 0.5982(9) 0.4605(4) 0.0993(2) 0.0367(12) Uani 1 d . .
N52 N 0.5345(11) 0.5728(4) 0.0918(2) 0.0431(13) Uani 1 d D .
H52 H 0.6303(101) 0.6124(46) 0.0678(24) 0.052 Uiso 1 d D .
C52 C 0.3575(12) 0.6084(6) 0.1270(3) 0.0421(14) Uani 1 d . .
O52 O 0.2545(8) 0.5435(3) 0.1626(2) 0.0433(11) Uani 1 d . .
C53 C 0.2871(14) 0.7295(5) 0.1232(3) 0.053(2) Uani 1 d . .
H531 H 0.3458(72) 0.7608(10) 0.0862(10) 0.064 Uiso 1 d R .
H532 H 0.3642(64) 0.7680(8) 0.1582(10) 0.064 Uiso 1 d R .
H533 H 0.1063(14) 0.7369(6) 0.1226(20) 0.064 Uiso 1 d R .
C6 C 0.7599(11) 0.2289(5) 0.1116(2) 0.0311(12) Uani 1 d . .
N6 N 0.5777(9) 0.2515(4) 0.1463(2) 0.0353(11) Uani 1 d D .
H6 H 0.5303(109) 0.1966(35) 0.1699(23) 0.042 Uiso 1 d D .
N1N N 0.1561(14) 0.2439(6) 0.2443(3) 0.071(2) Uani 1 d . .
O1N O 0.1659(8) 0.3394(4) 0.2174(2) 0.0427(11) Uani 1 d . .
O2N O 0.3089(10) 0.1682(4) 0.2428(3) 0.071(2) Uani 1 d . .
O1W O 0.7051(9) 0.4423(4) 0.2421(2) 0.0461(11) Uani 1 d D .
H11W H 0.8527(64) 0.4274(56) 0.2305(30) 0.055 Uiso 1 d D .
H12W H 0.7175(130) 0.5126(18) 0.2447(31) 0.055 Uiso 1 d 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 N6 1.929(5) . ?
Cu N51 1.934(5) . ?
Cu O1N 1.942(4) . ?
Cu O52 2.024(4) . ?
Cu O1W 2.287(5) . ?
N1 C2 1.386(7) . ?
N1 C6 1.400(7) . ?
N1 C1 1.471(7) . ?
C2 O2 1.213(7) . ?
C2 N3 1.385(7) . ?
N3 C4 1.379(7) . ?
N3 C3 1.462(7) . ?
C4 O4 1.252(7) . ?
C4 C5 1.421(8) . ?
C5 C51 1.409(8) . ?
C5 C6 1.430(7) . ?
C51 N51 1.295(7) . ?
N51 N52 1.397(6) . ?
N52 C52 1.323(7) . ?
N52 O4 2.805(6) 3_765 ?
C52 O52 1.250(7) . ?
C52 C53 1.503(9) . ?
C6 N6 1.294(7) . ?
N6 O2N 2.805(7) . ?
N1N O2N 1.218(8) . ?
N1N O1N 1.291(8) . ?
O1W O2N 2.736(7) 2_655 ?
O1W O1N 2.819(6) 1_655 ?
