#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/00/8100006.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_8100006
loop_
_publ_author_name
'Altin, Ergün'
'Kirchmaier, Ralph'
'Lentz, Axel'
_publ_section_title
;
Crystal structure of (2-aminopyrimidine)-(pyridine-2,6-dicarboxylato)-
copper(II) trihydrate, Cu(C₄H₅N₃)(C₇H₃NO₄) · 3 H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              35
_journal_page_last               36
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         '(Cu 2+), (C4H5N3), (C7H3NO4 2-), 3 (H2O)'
_chemical_formula_structural     '[Cu(C4H5N3)(C7H3NO4)(H2O)3]'
_chemical_formula_sum            'C11 H14 Cu N4 O7'
_chemical_formula_weight         377.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.87(3)
_cell_angle_beta                 96.53(3)
_cell_angle_gamma                111.55(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5217(18)
_cell_length_b                   9.754(3)
_cell_length_c                   11.349(3)
_cell_measurement_temperature    293(2)
_cell_volume                     706.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.775
_cod_database_code               8100006
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
Cu1 Cu 0.02557(4) 0.25594(3) 0.04090(3) 0.02142(10) Uani 1 2 i d . . .
N1 N -0.1166(3) 0.3420(2) 0.14719(17) 0.0185(4) Uani 1 2 i d . . .
O3 O -0.1223(2) 0.30957(18) -0.08442(15) 0.0235(4) Uani 1 2 i d . . .
N2 N 0.1682(3) 0.1631(2) -0.07277(17) 0.0186(4) Uani 1 2 i d . . .
O1 O 0.1251(3) 0.23590(19) 0.20266(15) 0.0269(4) Uani 1 2 i d . . .
O2 O 0.0888(3) 0.2724(2) 0.40111(15) 0.0335(4) Uani 1 2 i d . . .
C2 C -0.0997(3) 0.3426(2) 0.2661(2) 0.0210(5) Uani 1 2 i d . . .
C6 C -0.2394(3) 0.3921(2) 0.0980(2) 0.0197(5) Uani 1 2 i d . . .
C1 C 0.0504(4) 0.2802(3) 0.2961(2) 0.0220(5) Uani 1 2 i d . . .
C11 C 0.2818(3) 0.0880(2) -0.0497(2) 0.0187(5) Uani 1 2 i d . . .
C8 C 0.1527(4) 0.1774(3) -0.1878(2) 0.0243(5) Uani 1 2 i d . . .
H4 H 0.0732 0.2247 -0.2083 0.029 Uiso 1 2 i calc R . .
C5 C -0.3547(4) 0.4442(3) 0.1687(2) 0.0262(6) Uani 1 2 i d . . .
H3 H -0.4401 0.4794 0.1353 0.031 Uiso 1 2 i calc R . .
N3 N 0.3858(3) 0.0408(2) -0.12844(18) 0.0242(4) Uani 1 2 i d . . .
C3 C -0.2105(4) 0.3929(3) 0.3423(2) 0.0280(6) Uani 1 2 i d . . .
H1 H -0.1992 0.3935 0.4250 0.034 Uiso 1 2 i calc R . .
C10 C 0.3695(4) 0.0604(3) -0.2394(2) 0.0283(6) Uani 1 2 i d . . .
H6 H 0.4421 0.0290 -0.2949 0.034 Uiso 1 2 i calc R . .
C4 C -0.3412(4) 0.4432(3) 0.2915(2) 0.0299(6) Uani 1 2 i d . . .
H2 H -0.4201 0.4764 0.3404 0.036 Uiso 1 2 i calc R . .
C9 C 0.2485(4) 0.1256(3) -0.2747(2) 0.0296(6) Uani 1 2 i d . . .
H5 H 0.2330 0.1339 -0.3543 0.035 Uiso 1 2 i calc R . .
O4 O -0.3072(3) 0.4428(2) -0.09096(17) 0.0313(4) Uani 1 2 i d . . .
O7 O -0.3275(4) 0.3601(3) -0.3642(3) 0.0489(6) Uani 1 2 i d . . .
O6 O 0.3507(4) 0.1254(4) 0.4261(3) 0.0533(6) Uani 1 2 i d . . .
N4 N 0.2835(3) 0.0508(3) 0.0556(2) 0.0256(5) Uani 1 2 i d . . .
O5 O 0.1194(5) 0.8214(3) 0.4212(3) 0.0542(7) Uani 1 2 i d . . .
C7 C -0.2248(3) 0.3818(3) -0.0369(2) 0.0199(5) Uani 1 2 i d . . .
H7 H 0.240(4) 0.094(3) 0.115(3) 0.035(8) Uiso 1 2 i d . . .
H8 H 0.383(4) 0.024(3) 0.073(3) 0.038(8) Uiso 1 2 i d . . .
H13 H -0.442(7) 0.290(6) -0.425(5) 0.116(19) Uiso 1 2 i d . . .
H14 H -0.335(5) 0.370(4) -0.304(3) 0.041(11) Uiso 1 2 i d . . .
H12 H 0.286(6) 0.162(4) 0.416(4) 0.061(13) Uiso 1 2 i d . . .
H11 H 0.294(8) 0.048(6) 0.424(5) 0.10(2) Uiso 1 2 i d . . .
H10 H 0.191(8) 0.771(6) 0.396(5) 0.12(2) Uiso 1 2 i d . . .
H9 H 0.074(6) 0.810(4) 0.467(3) 0.044(12) Uiso 1 2 i 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
Cu1 N1 1.898(2) . ?
Cu1 N2 1.977(2) . ?
Cu1 O1 1.9989(16) . ?
Cu1 O3 2.0202(15) . ?
N1 C6 1.339(3) . ?
N1 C2 1.339(3) . ?
O3 C7 1.277(3) . ?
N2 C8 1.353(3) . ?
N2 C11 1.367(3) . ?
O1 C1 1.283(3) . ?
O2 C1 1.227(3) . ?
C2 C3 1.369(3) . ?
C2 C1 1.521(3) . ?
C6 C5 1.368(3) . ?
C6 C7 1.521(3) . ?
C11 N3 1.335(3) . ?
C11 N4 1.356(3) . ?
C8 C9 1.362(4) . ?
C5 C4 1.390(4) . ?
N3 C10 1.332(3) . ?
C3 C4 1.396(3) . ?
C10 C9 1.379(4) . ?
O4 C7 1.239(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139205915
