#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$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
_journal_name_full  'Polyhedron'
_journal_volume  18
_journal_page_first  85
_journal_page_last  91
_journal_year  1999
loop_
_publ_author_name
  'Francisco Hueso-Ure\~na'
  'Sonia B. Jim\'enez-Pulido'
  'Miguel N. Moreno-Carretero'
  'Miguel Quir\'os'
  'Juan M. Salas'
_publ_section_title
;
 Synthesis and structural studies on new M^II^X~2~L~2~ 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-O^4^,N^5^)
 copper(II) dihydrate
;
_chemical_formula_sum  'C16 H20 Cl2 Cu N8 O6'
_chemical_formula_weight  554.84
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  7.7830(10)
_cell_length_b  8.0754(9)
_cell_length_c  10.252(2)
_cell_angle_alpha  99.326(12)
_cell_angle_beta  103.785(13)
_cell_angle_gamma  118.470(9)
_cell_volume  520.67(13)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.770
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0692
_refine_ls_wR_factor_obs  0.1578
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_
_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 0.0247(4) 0.0181(3) 0.0333(4) -0.0006(3) 0.0020(3) 0.0063(3)
Cl 0.0422(6) 0.0337(6) 0.0415(7) 0.0100(5) 0.0113(5) 0.0118(5)
N1 0.025(2) 0.0169(15) 0.034(2) 0.0001(13) 0.0054(14) 0.0070(13)
C1 0.025(2) 0.026(2) 0.041(2) -0.002(2) 0.002(2) 0.006(2)
C1A 0.025(2) 0.017(2) 0.033(2) 0.0012(15) 0.007(2) 0.0081(14)
C2 0.030(2) 0.021(2) 0.039(2) 0.000(2) 0.010(2) 0.009(2)
O2 0.041(2) 0.022(2) 0.077(3) -0.012(2) 0.008(2) 0.0120(14)
N3 0.026(2) 0.020(2) 0.042(2) 0.0006(14) 0.0077(15) 0.0110(13)
C3 0.039(2) 0.029(2) 0.069(3) 0.009(2) 0.019(2) 0.023(2)
C4 0.026(2) 0.019(2) 0.033(2) 0.0028(15) 0.006(2) 0.0090(15)
O4 0.0254(14) 0.028(2) 0.046(2) 0.0006(13) 0.0022(13) 0.0132(12)
C4A 0.026(2) 0.019(2) 0.029(2) 0.0022(15) 0.0066(15) 0.0095(15)
N5 0.028(2) 0.0162(14) 0.030(2) 0.0001(12) 0.0064(13) 0.0082(13)
C6 0.036(2) 0.022(2) 0.041(2) 0.006(2) 0.014(2) 0.015(2)
C7 0.034(2) 0.029(2) 0.051(3) 0.001(2) 0.007(2) 0.019(2)
N8 0.029(2) 0.028(2) 0.043(2) 0.002(2) 0.004(2) 0.0153(15)
O1W 0.087(4) 0.049(3) 0.128(5) 0.018(3) 0.048(4) 0.030(3)
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 ?
_cod_database_code 1101097