#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100383.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_8100383
loop_
_publ_author_name
'Tanaka, Jun-Ichi'
'Itoh, Kuniaki'
'Setsune, Jun-Ichiro'
_publ_section_title
;
Crystal structure of diaqua-(2-carboxyethylene-8-hydroxyquinolinato)-
copper(II) monohydrate, Cu(C₁₂H₉O₃N)(H₂O)₂ · H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              333
_journal_page_last               334
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Cu[C12 H9 O3N (H2O)2] &#x00B7; 2H2O'
_chemical_formula_sum            'C12 H15 Cu N O6'
_chemical_formula_weight         332.79
_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                97.438(4)
_cell_angle_beta                 100.846(4)
_cell_angle_gamma                106.334(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3627(16)
_cell_length_b                   8.985(2)
_cell_length_c                   10.349(2)
_cell_measurement_temperature    298(2)
_cell_volume                     633.1(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.746
_refine_ls_R_factor_obs          0.0287
_refine_ls_wR_factor_obs         0.0726
_cod_original_formula_sum        'C12 H15 Cu1 N1 O6'
_cod_database_code               8100383
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7664(3) 0.0089(2) 0.2123(2) 0.0317(4) Uani 1 2 i d . . .
C2 C 0.6587(3) -0.1528(3) 0.1622(3) 0.0412(5) Uani 1 2 i d . . .
C3 C 0.6146(3) -0.2155(3) 0.0304(3) 0.0405(5) Uani 1 2 i d . . .
C4 C 0.6759(3) -0.1184(2) -0.0606(2) 0.0328(4) Uani 1 2 i d . . .
C5 C 0.6354(3) -0.1715(3) -0.2000(2) 0.0392(5) Uani 1 2 i d . . .
C6 C 0.6976(4) -0.0681(3) -0.2803(2) 0.0420(5) Uani 1 2 i d . . .
C7 C 0.8035(3) 0.0911(3) -0.2260(2) 0.0376(5) Uani 1 2 i d . . .
C8 C 0.8477(3) 0.1473(2) -0.08966(19) 0.0288(4) Uani 1 2 i d . . .
C9 C 0.7831(3) 0.0407(2) -0.00491(19) 0.0264(4) Uani 1 2 i d . . .
C10 C 0.8043(4) 0.0665(3) 0.3605(2) 0.0441(5) Uani 1 2 i d . . .
C11 C 0.8409(3) 0.2417(3) 0.4123(2) 0.0382(5) Uani 1 2 i d . . .
C12 C 1.0544(3) 0.3324(2) 0.4448(2) 0.0317(4) Uani 1 2 i d . . .
Cu1 Cu 1.01344(3) 0.32868(2) 0.15998(2) 0.02795(11) Uani 1 2 i d . . .
H2 H 0.617(4) -0.210(3) 0.227(3) 0.050(7) Uiso 1 2 i d . . .
H3 H 0.551(4) -0.317(3) 0.003(3) 0.042(7) Uiso 1 2 i d . . .
H5 H 0.572(4) -0.269(3) -0.233(3) 0.038(6) Uiso 1 2 i d . . .
H6 H 0.671(4) -0.101(4) -0.371(3) 0.058(8) Uiso 1 2 i d . . .
H7 H 0.850(4) 0.156(3) -0.278(3) 0.041(7) Uiso 1 2 i d . . .
H4A H 1.204(4) 0.567(4) 0.114(3) 0.042(8) Uiso 1 2 i d . . .
H4B H 1.296(5) 0.549(4) 0.214(3) 0.054(10) Uiso 1 2 i d . . .
H5A H 0.847(5) 0.534(4) 0.243(4) 0.055(10) Uiso 1 2 i d . . .
H5B H 0.864(4) 0.563(4) 0.140(3) 0.045(8) Uiso 1 2 i d . . .
H6A H 0.436(5) 0.384(4) 0.598(3) 0.061(10) Uiso 1 2 i d . . .
H6B H 0.587(5) 0.414(4) 0.578(3) 0.046(10) Uiso 1 2 i d . . .
H10A H 0.701(5) 0.012(4) 0.384(3) 0.067(9) Uiso 1 2 i d . . .
H10B H 0.918(5) 0.034(4) 0.411(3) 0.062(8) Uiso 1 2 i d . . .
H11A H 0.767(3) 0.286(3) 0.347(2) 0.035(6) Uiso 1 2 i d . . .
H11B H 0.794(4) 0.253(3) 0.484(3) 0.043(7) Uiso 1 2 i d . . .
N1 N 0.8298(2) 0.10365(19) 0.13034(17) 0.0275(3) Uani 1 2 i d . . .
O1 O 0.9459(2) 0.29708(16) -0.03215(14) 0.0332(3) Uani 1 2 i d . . .
O2 O 1.1522(2) 0.3626(2) 0.56199(15) 0.0510(5) Uani 1 2 i d . . .
O3 O 1.1324(2) 0.37087(18) 0.34915(14) 0.0341(3) Uani 1 2 i d . . .
O4 O 1.2397(3) 0.51213(19) 0.14661(18) 0.0365(4) Uani 1 2 i d . . .
O5 O 0.8249(3) 0.4963(2) 0.1765(2) 0.0404(4) Uani 1 2 i d . . .
O6 O 0.5318(3) 0.3591(3) 0.6004(2) 0.0512(5) Uani 1 2 i d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.332(3) . . ?
C1 C2 1.418(3) . . ?
C1 C10 1.499(3) . . ?
C2 C3 1.347(4) . . ?
C3 C4 1.416(3) . . ?
C4 C5 1.407(3) . . ?
C4 C9 1.407(3) . . ?
C5 C6 1.366(4) . . ?
C6 C7 1.404(3) . . ?
C7 C8 1.379(3) . . ?
C8 O1 1.331(2) . . ?
C8 C9 1.425(3) . . ?
C9 N1 1.379(3) . . ?
C10 C11 1.525(4) . . ?
C11 C12 1.503(3) . . ?
C12 O2 1.241(3) . . ?
C12 O3 1.273(3) . . ?
Cu1 O1 1.9194(15) . . ?
Cu1 O3 1.9286(15) . . ?
Cu1 O4 2.0278(16) . . ?
Cu1 N1 2.0387(17) . . ?
Cu1 O5 2.3288(18) . . ?
