#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100336.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_8100336
loop_
_publ_author_name
'Ramazani, Ali'
'Morsali, Ali'
_publ_section_title
;
Crystal structure of diaqua-bis[N-(2-pyridyl)carbonyl- aniline]copper
(II) dinitrate, Cu(C₁₂H₁₆N₂O)₂(H₂O)₂(NO₃)₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              237
_journal_page_last               238
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C24 H24 Cu N4 O4 2+, (N O3 1-)2'
_chemical_formula_structural     'Cu(C12 H16 N2 O)2 (H2 O)2 (N O3)2'
_chemical_formula_sum            'C24 H24 Cu N6 O10'
_chemical_formula_weight         620.03
_chemical_melting_point          290
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.941(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4413(16)
_cell_length_b                   11.458(2)
_cell_length_c                   14.850(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1259.3(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.635
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.5000 0.0000 0.0000 0.02668(13) Uani 1 2 b d S . .
O1W O 0.3877(2) -0.06044(14) 0.13885(11) 0.0373(4) Uani 1 4 e d . . .
O1 O 0.64845(19) 0.12361(12) 0.06192(10) 0.0286(3) Uani 1 4 e d . . .
N1 N 0.6446(2) 0.30956(14) 0.11223(12) 0.0279(4) Uani 1 4 e d . . .
N2 N 0.3156(2) 0.12483(15) -0.00867(11) 0.0258(4) Uani 1 4 e d . . .
C1 C 0.5671(3) 0.21875(17) 0.06824(13) 0.0248(4) Uani 1 4 e d . . .
C2 C 0.3771(3) 0.22829(17) 0.02539(13) 0.0246(4) Uani 1 4 e d . . .
C3 C 0.2705(3) 0.32732(19) 0.01900(14) 0.0305(4) Uani 1 4 e d . . .
H3A H 0.3158 0.3985 0.0413 0.037 Uiso 1 4 e calc R . .
C4 C 0.0946(3) 0.3183(2) -0.02144(14) 0.0341(5) Uani 1 4 e d . . .
H4A H 0.0204 0.3837 -0.0267 0.041 Uiso 1 4 e calc R . .
C5 C 0.0301(3) 0.2120(2) -0.05379(15) 0.0340(5) Uani 1 4 e d . . .
H5A H -0.0886 0.2042 -0.0796 0.041 Uiso 1 4 e calc R . .
C6 C 0.1461(3) 0.1168(2) -0.04706(14) 0.0301(4) Uani 1 4 e d . . .
H6A H 0.1042 0.0451 -0.0701 0.036 Uiso 1 4 e calc R . .
C7 C 0.8261(3) 0.31682(18) 0.15245(13) 0.0280(4) Uani 1 4 e d . . .
C8 C 0.8992(3) 0.42793(19) 0.16527(15) 0.0337(5) Uani 1 4 e d . . .
H8A H 0.8289 0.4931 0.1488 0.040 Uiso 1 4 e calc R . .
C9 C 1.0753(3) 0.4417(2) 0.20236(16) 0.0392(6) Uani 1 4 e d . . .
H9A H 1.1239 0.5163 0.2099 0.047 Uiso 1 4 e calc R . .
C10 C 1.1804(3) 0.3457(2) 0.22841(15) 0.0375(5) Uani 1 4 e d . . .
H10A H 1.2991 0.3555 0.2537 0.045 Uiso 1 4 e calc R . .
C11 C 1.1076(3) 0.2342(2) 0.21660(14) 0.0363(5) Uani 1 4 e d . . .
H11A H 1.1777 0.1692 0.2339 0.044 Uiso 1 4 e calc R . .
C12 C 0.9300(3) 0.22012(19) 0.17897(14) 0.0326(5) Uani 1 4 e d . . .
H12A H 0.8809 0.1457 0.1716 0.039 Uiso 1 4 e calc R . .
N3 N 0.4339(2) 0.61706(14) 0.15335(11) 0.0264(4) Uani 1 4 e d . . .
O2 O 0.5109(3) 0.52235(17) 0.18016(14) 0.0336(4) Uani 0.80 4 e d P A 1
O3 O 0.3458(3) 0.61974(18) 0.07745(13) 0.0358(4) Uani 0.80 4 e d P A 1
O4 O 0.4401(4) 0.70109(18) 0.20486(15) 0.0489(6) Uani 0.80 4 e d P A 1
O2A O 0.3756(11) 0.7142(6) 0.1240(5) 0.0336(17) Uani 0.20 4 e d P A 2
O3A O 0.4608(11) 0.5410(7) 0.0958(6) 0.0364(18) Uani 0.20 4 e d P A 2
O4A O 0.4894(12) 0.6056(7) 0.2339(5) 0.0390(19) Uani 0.20 4 e d P A 2
H1W1 H 0.4105 -0.0219 0.1870 0.046 Uiso 1 4 e d . . .
H2W1 H 0.4031 -0.1236 0.1498 0.057 Uiso 1 4 e d . . .
H1N H 0.5822 0.3645 0.1219 0.047 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
Cu1 O1 1.9650(14) . ?
Cu1 N2 1.9769(17) . ?
Cu1 O1W 2.4053(17) . ?
O1W H1W1 0.8430 . ?
O1W H2W1 0.7485 . ?
O1 C1 1.255(2) . ?
N1 C1 1.328(3) . ?
N1 C7 1.421(3) . ?
N1 H1N 0.8038 . ?
N2 C6 1.333(3) . ?
N2 C2 1.350(3) . ?
C1 C2 1.493(3) . ?
C2 C3 1.382(3) . ?
C3 C4 1.387(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.388(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.385(3) . ?
C7 C8 1.390(3) . ?
C8 C9 1.377(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.382(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.391(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.390(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
N3 O4 1.227(3) . ?
N3 O4A 1.232(7) . ?
N3 O3 1.244(2) . ?
N3 O3A 1.251(8) . ?
N3 O2A 1.256(7) . ?
N3 O2 1.272(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206076
