#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101097.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_1101097
loop_
_publ_author_name
'Francisco Hueso-Ureña'
'Sonia B. Jiménez-Pulido'
'Miguel N. Moreno-Carretero'
'Miguel Quirós'
'Juan M. Salas'
_publ_section_title
;
 Synthesis and structural studies on new MIIX₂L₂ dihalocomplexes
 of 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine.
 Crystal structure of the monodimensionally hydrogen-bonded
 dichloro-bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-O⁴,N⁵)
 copper(II) dihydrate
;
_journal_name_full               Polyhedron
_journal_page_first              85
_journal_page_last               91
_journal_paper_doi               10.1016/S0277-5387(98)00270-8
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C16 H20 Cl2 Cu N8 O6'
_chemical_formula_weight         554.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.326(12)
_cell_angle_beta                 103.785(13)
_cell_angle_gamma                118.470(9)
_cell_formula_units_Z            1
_cell_length_a                   7.7830(10)
_cell_length_b                   8.0754(9)
_cell_length_c                   10.252(2)
_cell_measurement_temperature    293(2)
_cell_volume                     520.67(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.770
_refine_ls_R_factor_obs          0.0692
_refine_ls_wR_factor_obs         0.1578
_cod_database_code               1101097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 0.5000 0.5000 0.0309(2) Uani 1 d S .
Cl Cl 0.3649(2) 0.3423(2) 0.65481(13) 0.0443(3) Uani 1 d . .
N1 N 1.1674(5) 1.1096(5) 0.9065(4) 0.0297(7) Uani 1 d . .
C1 C 1.3914(6) 1.2343(7) 0.9986(5) 0.0381(10) Uani 1 d . .
H11 H 1.4101(14) 1.3283(53) 1.0797(29) 0.100 Uiso 1 d R .
H12 H 1.4723(12) 1.3044(61) 0.9464(18) 0.100 Uiso 1 d R .
H13 H 1.4375(22) 1.1513(11) 1.0294(46) 0.100 Uiso 1 d R .
C1A C 1.0848(6) 0.9209(6) 0.8187(4) 0.0280(8) Uani 1 d . .
C2 C 1.0544(7) 1.2005(6) 0.9012(5) 0.0337(9) Uani 1 d . .
O2 O 1.1317(6) 1.3697(5) 0.9735(5) 0.0555(11) Uani 1 d . .
N3 N 0.8427(5) 1.0848(5) 0.8109(4) 0.0322(8) Uani 1 d . .
C3 C 0.7172(8) 1.1769(7) 0.8077(6) 0.0443(12) Uani 1 d . .
H31 H 0.8058(19) 1.3132(23) 0.8679(43) 0.100 Uiso 1 d R .
H32 H 0.6063(49) 1.1059(47) 0.8409(51) 0.100 Uiso 1 d R .
H33 H 0.6582(66) 1.1712(69) 0.7123(11) 0.100 Uiso 1 d R .
C4 C 0.7456(6) 0.8956(6) 0.7191(5) 0.0293(8) Uani 1 d . .
O4 O 0.5627(5) 0.8038(5) 0.6400(4) 0.0375(7) Uani 1 d . .
C4A C 0.8773(6) 0.8131(6) 0.7254(4) 0.0273(8) Uani 1 d . .
N5 N 0.7925(5) 0.6291(5) 0.6379(4) 0.0284(7) Uani 1 d . .
C6 C 0.9110(7) 0.5533(6) 0.6435(5) 0.0338(9) Uani 1 d . .
H6 H 0.8569(7) 0.4271(6) 0.5826(5) 0.100 Uiso 1 d R .
C7 C 1.1165(7) 0.6623(7) 0.7400(6) 0.0405(11) Uani 1 d . .
H7 H 1.1954(7) 0.6044(7) 0.7440(6) 0.100 Uiso 1 d R .
N8 N 1.2055(6) 0.8454(6) 0.8268(4) 0.0365(8) Uani 1 d . .
O1W O 0.1361(10) -0.1367(8) 0.4843(8) 0.090(2) Uani 1 d D .
H11W H 0.0041(29) -0.1778(100) 0.4594(89) 0.100 Uiso 1 d D .
H12W H 0.2079(90) -0.0096(27) 0.5269(84) 0.100 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 N5 1.999(3) 2_666 ?
Cu N5 1.999(3) . ?
Cu Cl 2.3282(13) . ?
Cu Cl 2.3282(13) 2_666 ?
Cu O4 2.387(3) . ?
Cu O4 2.387(3) 2_666 ?
Cl O1W 3.309(6) . ?
N1 C1A 1.375(5) . ?
N1 C2 1.386(6) . ?
N1 C1 1.476(5) . ?
C1A N8 1.337(5) . ?
C1A C4A 1.391(5) . ?
C2 O2 1.206(5) . ?
C2 N3 1.403(5) . ?
N3 C4 1.373(5) . ?
N3 C3 1.481(5) . ?
C4 O4 1.217(5) . ?
C4 C4A 1.460(6) . ?
C4A N5 1.341(5) . ?
N5 C6 1.324(5) . ?
C6 C7 1.390(6) . ?
C7 N8 1.327(6) . ?
O1W Cl 3.225(6) 2_556 ?
