#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100600.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_8100600
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Sun, Jie'
'Lin, Jian-Li'
_publ_section_title
;
Crystal structure of diaquanitrato(1,10-phenanthroline-N,N')copper
(II) nitrate, [Cu(H₂O)₂(C₁₂H₈N₂)(NO₃)]NO₃
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              193
_journal_page_last               194
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '[Cu(H2 O)2 (C12 H8 N2)(NO3)]NO3'
_chemical_formula_sum            'C12 H12 Cu N4 O8'
_chemical_formula_weight         403.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0190(10)
_cell_length_b                   20.187(2)
_cell_length_c                   11.2400(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1529.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.754
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
Cu Cu 0.73513(5) 0.104814(16) 0.70144(3) 0.0367(2) Uani 1 4 e d . . .
N1 N 0.7735(4) 0.11839(14) 0.8824(2) 0.0390(5) Uani 1 4 e d . . .
N2 N 0.7059(4) 0.00978(12) 0.7467(2) 0.0401(5) Uani 1 4 e d . . .
C1 C 0.8026(6) 0.17451(18) 0.9459(3) 0.0509(8) Uani 1 4 e d . . .
C2 C 0.8253(7) 0.1757(2) 1.0738(4) 0.0633(10) Uani 1 4 e d . . .
C3 C 0.8168(6) 0.1185(2) 1.1359(3) 0.0592(9) Uani 1 4 e d . . .
C4 C 0.7841(5) 0.05837(18) 1.0707(3) 0.0459(7) Uani 1 4 e d . . .
C5 C 0.7690(5) -0.0045(2) 1.1253(3) 0.0540(8) Uani 1 4 e d . . .
C6 C 0.7356(5) -0.0599(2) 1.0570(4) 0.0577(9) Uani 1 4 e d . . .
C7 C 0.7112(5) -0.05872(16) 0.9255(3) 0.0478(7) Uani 1 4 e d . . .
C8 C 0.6704(6) -0.11390(17) 0.8460(4) 0.0604(9) Uani 1 4 e d . . .
C9 C 0.6487(7) -0.10666(17) 0.7233(5) 0.0643(11) Uani 1 4 e d . . .
C10 C 0.6681(6) -0.04369(17) 0.6759(4) 0.0524(8) Uani 1 4 e d . . .
C11 C 0.7277(4) 0.00228(14) 0.8702(3) 0.0380(6) Uani 1 4 e d . . .
C12 C 0.7634(4) 0.06132(15) 0.9433(3) 0.0386(6) Uani 1 4 e d . . .
O1 O 0.4185(4) 0.13748(18) 0.6441(3) 0.0677(8) Uani 1 4 e d . . .
O2 O 0.8077(4) 0.19818(11) 0.6783(2) 0.0462(5) Uani 1 4 e d . . .
N3 N 0.9078(4) 0.07742(13) 0.5224(2) 0.0456(6) Uani 1 4 e d . . .
O3 O 0.7285(4) 0.08136(13) 0.5295(2) 0.0494(5) Uani 1 4 e d . . .
O4 O 0.9376(6) 0.06574(16) 0.4229(2) 0.0789(9) Uani 1 4 e d . . .
O5 O 1.0421(4) 0.08478(13) 0.6195(2) 0.0544(6) Uani 1 4 e d . . .
N4 N 0.7708(4) 0.25207(13) 0.3768(2) 0.0485(6) Uani 1 4 e d . . .
O6 O 0.9403(6) 0.2347(4) 0.4154(5) 0.152(3) Uani 1 4 e d . . .
O7 O 0.6576(5) 0.2399(2) 0.4390(3) 0.0830(10) Uani 1 4 e d . . .
O8 O 0.7097(5) 0.27950(16) 0.2735(3) 0.0658(7) Uani 1 4 e d . . .
H1 H 0.804(8) 0.212(3) 0.906(5) 0.080(15) Uiso 1 4 e d . . .
H2 H 0.839(8) 0.213(3) 1.118(5) 0.093(17) Uiso 1 4 e d . . .
H3 H 0.837(8) 0.122(3) 1.218(5) 0.081(15) Uiso 1 4 e d . . .
H5 H 0.785(7) -0.003(2) 1.212(4) 0.062(12) Uiso 1 4 e d . . .
H6 H 0.722(7) -0.103(2) 1.100(4) 0.068(14) Uiso 1 4 e d . . .
H8 H 0.643(6) -0.157(2) 0.877(4) 0.064(11) Uiso 1 4 e d . . .
H9 H 0.616(7) -0.141(2) 0.663(4) 0.074(13) Uiso 1 4 e d . . .
H10 H 0.658(5) -0.0377(18) 0.599(3) 0.042(9) Uiso 1 4 e d . . .
HAO1 H 0.328(10) 0.122(4) 0.617(7) 0.10(2) Uiso 1 4 e d . . .
HBO1 H 0.389(6) 0.168(2) 0.682(4) 0.056(12) Uiso 1 4 e d . . .
HAO2 H 0.932(7) 0.207(2) 0.702(4) 0.054(11) Uiso 1 4 e d . . .
HBO2 H 0.762(6) 0.211(2) 0.609(4) 0.044(10) Uiso 1 4 e 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 O3 1.978(2) . ?
Cu O2 1.988(2) . ?
Cu N1 1.995(3) . ?
Cu N2 2.010(2) . ?
Cu O1 2.234(3) . ?
N1 C1 1.324(4) . ?
N1 C12 1.352(4) . ?
N2 C10 1.323(4) . ?
N2 C11 1.363(4) . ?
C1 C2 1.401(5) . ?
C1 H1 0.89(6) . ?
C2 C3 1.360(6) . ?
C2 H2 0.89(6) . ?
C3 C4 1.403(6) . ?
C3 H3 0.89(5) . ?
C4 C12 1.400(4) . ?
C4 C5 1.427(5) . ?
C5 C6 1.339(6) . ?
C5 H5 0.95(4) . ?
C6 C7 1.440(5) . ?
C6 H6 1.01(5) . ?
C7 C11 1.399(4) . ?
C7 C8 1.406(6) . ?
C8 C9 1.353(7) . ?
C8 H8 0.98(5) . ?
C9 C10 1.400(5) . ?
C9 H9 0.95(5) . ?
C10 H10 0.85(4) . ?
C11 C12 1.429(4) . ?
O1 HAO1 0.70(7) . ?
O1 HBO1 0.81(5) . ?
O2 HAO2 0.85(4) . ?
O2 HBO2 0.80(4) . ?
N3 O4 1.217(3) . ?
N3 O5 1.235(4) . ?
N3 O3 1.285(4) . ?
N4 O6 1.199(5) . ?
N4 O7 1.221(4) . ?
N4 O8 1.249(4) . ?
