#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100448.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_8100448
loop_
_publ_author_name
'Zhu, Hai-Liang'
'Shao, Si-Chang'
'Ma, Ji-Long'
'Qiu, Xiao-Yang'
'Yang, Song'
'Sun, Lin'
_publ_section_title
;
Crystal structure of monoaquabenzoato-2,5,8-triaza-1,9-di(2-fluorobenzyl)-
nonanecopper(II) benzoate dihydrate, 
Cu(C₂₅H₃₀F₂N₃O₃)(C₇H₅O₂) · 2H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              503
_journal_page_last               505
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C25 H30 Cu F2 N3 O3, C7 H5 O2, 2H2 O'
_chemical_formula_structural     'Cu(C25 H30 F2 N3 O3)(C7 H5 O2) &#x00B7; 2H2 O'
_chemical_formula_sum            'C32 H39 Cu F2 N3 O7'
_chemical_formula_weight         679.20
_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                95.570(6)
_cell_angle_beta                 95.797(6)
_cell_angle_gamma                110.811(5)
_cell_formula_units_Z            2
_cell_length_a                   7.331(3)
_cell_length_b                   8.983(3)
_cell_length_c                   26.335(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1596.4(11)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.413
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               8100448
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 0.17881(6) 0.92881(4) 0.258921(15) 0.04026(14) Uani 1 2 i d . . .
F1 F 0.3133(3) 1.0625(3) 0.43937(9) 0.0820(7) Uani 1 2 i d . . .
F2 F 0.0346(3) 0.6045(3) 0.06964(8) 0.0781(7) Uani 1 2 i d . . .
N1 N 0.1511(4) 1.0677(3) 0.32181(10) 0.0405(7) Uani 1 2 i d . . .
N2 N 0.1409(4) 1.0963(3) 0.21971(10) 0.0405(7) Uani 1 2 i d . . .
N3 N 0.2517(4) 0.8446(3) 0.19248(10) 0.0382(6) Uani 1 2 i d . . .
O1 O 0.2270(3) 0.7773(2) 0.30212(8) 0.0455(5) Uani 1 2 i d . . .
O2 O 0.5206(3) 0.8062(3) 0.27984(9) 0.0568(6) Uani 1 2 i d . . .
O3 O 0.7977(4) 0.3079(3) 0.18082(10) 0.0720(8) Uani 1 2 i d . . .
O4 O 0.7047(3) 0.0614(3) 0.20213(9) 0.0611(7) Uani 1 2 i d . . .
O5 O -0.1528(3) 0.7705(3) 0.23636(11) 0.0599(7) Uani 1 2 i d D . .
O6 O 0.4199(4) 0.8424(3) 0.70241(12) 0.0729(8) Uani 1 2 i d D . .
O7 O 0.1663(5) 0.5244(4) 0.72824(13) 0.0781(8) Uani 1 2 i d D . .
C1 C 0.0150(6) 0.9793(4) 0.35604(14) 0.0507(9) Uani 1 2 i d . . .
C2 C 0.0129(5) 1.0744(4) 0.40612(13) 0.0474(8) Uani 1 2 i d . . .
C3 C 0.1601(5) 1.1104(4) 0.44666(14) 0.0554(9) Uani 1 2 i d . . .
C4 C 0.1615(8) 1.1904(5) 0.49404(16) 0.0698(12) Uani 1 2 i d . . .
C5 C 0.0075(9) 1.2387(6) 0.50089(19) 0.0800(14) Uani 1 2 i d . . .
C6 C -0.1421(8) 1.2057(6) 0.46173(19) 0.0783(13) Uani 1 2 i d . . .
C7 C -0.1403(7) 1.1251(5) 0.41464(16) 0.0649(11) Uani 1 2 i d . . .
C8 C 0.1013(6) 1.2026(4) 0.30350(14) 0.0480(9) Uani 1 2 i d . . .
C9 C 0.1938(6) 1.2466(4) 0.25591(14) 0.0488(9) Uani 1 2 i d . . .
C10 C 0.2472(6) 1.1045(4) 0.17493(14) 0.0480(9) Uani 1 2 i d . . .
C11 C 0.2112(6) 0.9353(4) 0.15144(13) 0.0473(8) Uani 1 2 i d . . .
C12 C 0.1604(6) 0.6672(4) 0.17798(14) 0.0449(8) Uani 1 2 i d . . .
C13 C 0.2553(5) 0.5966(3) 0.13941(12) 0.0400(7) Uani 1 2 i d . . .
C14 C 0.1901(5) 0.5650(4) 0.08727(13) 0.0504(9) Uani 1 2 i d . . .
C15 C 0.2713(7) 0.4958(5) 0.05162(15) 0.0657(11) Uani 1 2 i d . . .
C16 C 0.4263(6) 0.4525(5) 0.06881(16) 0.0636(11) Uani 1 2 i d . . .
C17 C 0.4973(6) 0.4814(4) 0.12026(17) 0.0586(10) Uani 1 2 i d . . .
C18 C 0.4119(5) 0.5516(4) 0.15524(14) 0.0485(9) Uani 1 2 i d . . .
C19 C 0.3909(5) 0.7559(4) 0.30685(12) 0.0391(7) Uani 1 2 i d . . .
C20 C 0.4176(4) 0.6573(3) 0.34824(11) 0.0374(7) Uani 1 2 i d . . .
C21 C 0.3001(6) 0.6293(4) 0.38639(13) 0.0506(9) Uani 1 2 i d . . .
C22 C 0.3279(7) 0.5390(5) 0.42440(15) 0.0619(11) Uani 1 2 i d . . .
C23 C 0.4706(6) 0.4751(4) 0.42355(15) 0.0611(11) Uani 1 2 i d . . .
C24 C 0.5885(6) 0.5017(4) 0.38577(15) 0.0549(10) Uani 1 2 i d . . .
C25 C 0.5622(6) 0.5927(4) 0.34838(15) 0.0482(9) Uani 1 2 i d . . .
C26 C 0.7482(5) 0.1590(5) 0.17035(14) 0.0503(9) Uani 1 2 i d . . .
C27 C 0.7478(5) 0.0933(4) 0.11536(13) 0.0472(8) Uani 1 2 i d . . .
C28 C 0.7841(6) 0.1916(5) 0.07771(18) 0.0710(12) Uani 1 2 i d . . .
C29 C 0.7885(8) 0.1322(7) 0.0283(2) 0.0966(17) Uani 1 2 i d . . .
C30 C 0.7576(8) -0.0277(7) 0.0151(2) 0.0918(16) Uani 1 2 i d . . .
C31 C 0.7199(7) -0.1261(6) 0.05159(19) 0.0799(13) Uani 1 2 i d . . .
C32 C 0.7137(6) -0.0677(5) 0.10102(17) 0.0617(11) Uani 1 2 i d . . .
H1 H -0.123(5) 0.938(4) 0.3377(12) 0.062(11) Uiso 1 2 i d . . .
H2 H 0.056(4) 0.891(4) 0.3637(11) 0.053(10) Uiso 1 2 i d . . .
H3 H 0.255(5) 1.201(4) 0.5182(13) 0.049(10) Uiso 1 2 i d . . .
H4 H 0.007(6) 1.294(5) 0.5318(16) 0.090(14) Uiso 1 2 i d . . .
H5 H -0.249(6) 1.243(5) 0.4682(16) 0.092(14) Uiso 1 2 i d . . .
H6 H -0.240(5) 1.103(4) 0.3889(13) 0.054(10) Uiso 1 2 i d . . .
H7 H 0.263(4) 1.102(3) 0.3371(10) 0.024(8) Uiso 1 2 i d . . .
H8 H 0.142(4) 1.293(4) 0.3286(12) 0.050(10) Uiso 1 2 i d . . .
H9 H -0.036(5) 1.160(3) 0.2960(11) 0.042(9) Uiso 1 2 i d . . .
H10 H 0.144(4) 1.322(3) 0.2393(11) 0.049(9) Uiso 1 2 i d . . .
H11 H 0.335(5) 1.294(4) 0.2638(12) 0.051(10) Uiso 1 2 i d . . .
H12 H 0.020(5) 1.064(3) 0.2085(11) 0.040(9) Uiso 1 2 i d . . .
H13 H 0.208(4) 1.161(3) 0.1499(11) 0.040(8) Uiso 1 2 i d . . .
H14 H 0.386(5) 1.165(3) 0.1881(11) 0.044(9) Uiso 1 2 i d . . .
H15 H 0.079(4) 0.879(3) 0.1353(10) 0.032(8) Uiso 1 2 i d . . .
H16 H 0.293(5) 0.937(4) 0.1240(13) 0.059(10) Uiso 1 2 i d . . .
H17 H 0.370(4) 0.874(3) 0.1997(10) 0.020(8) Uiso 1 2 i d . . .
H18 H 0.171(4) 0.619(3) 0.2081(12) 0.046(9) Uiso 1 2 i d . . .
H19 H 0.029(5) 0.641(3) 0.1641(12) 0.047(9) Uiso 1 2 i d . . .
H20 H 0.210(5) 0.478(4) 0.0174(14) 0.063(11) Uiso 1 2 i d . . .
H21 H 0.495(5) 0.408(4) 0.0429(14) 0.072(11) Uiso 1 2 i d . . .
H22 H 0.600(5) 0.458(4) 0.1312(12) 0.055(11) Uiso 1 2 i d . . .
H23 H 0.456(4) 0.567(3) 0.1904(11) 0.027(7) Uiso 1 2 i d . . .
H24 H 0.203(4) 0.671(3) 0.3864(11) 0.042(9) Uiso 1 2 i d . . .
H25 H 0.244(5) 0.517(4) 0.4470(13) 0.055(11) Uiso 1 2 i d . . .
H26 H 0.488(5) 0.411(4) 0.4485(13) 0.062(10) Uiso 1 2 i d . . .
H27 H 0.679(5) 0.461(4) 0.3834(12) 0.051(10) Uiso 1 2 i d . . .
H28 H 0.630(4) 0.609(3) 0.3269(11) 0.029(9) Uiso 1 2 i d . . .
H29 H 0.816(5) 0.303(4) 0.0868(13) 0.068(12) Uiso 1 2 i d . . .
H30 H 0.815(6) 0.196(5) 0.0043(16) 0.085(14) Uiso 1 2 i d . . .
H31 H 0.749(6) -0.065(5) -0.0193(17) 0.095(15) Uiso 1 2 i d . . .
H32 H 0.702(6) -0.236(5) 0.0417(16) 0.092(14) Uiso 1 2 i d . . .
H33 H 0.689(4) -0.126(4) 0.1256(12) 0.045(10) Uiso 1 2 i d . . .
H34 H -0.185(7) 0.671(3) 0.242(2) 0.096(13) Uiso 1 2 i d D . .
H35 H -0.247(4) 0.801(4) 0.2444(15) 0.090(15) Uiso 1 2 i d D . .
H36 H 0.467(15) 0.858(7) 0.673(2) 0.095(15) Uiso 1 2 i d D . .
H37 H 0.348(5) 0.744(2) 0.7037(16) 0.091(16) Uiso 1 2 i d D . .
H38 H 0.040(2) 0.474(6) 0.7183(18) 0.092(13) Uiso 1 2 i d D . .
H39 H 0.183(5) 0.590(4) 0.7568(9) 0.078(14) Uiso 1 2 i d 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 1.958(2) . ?
Cu1 N2 1.987(3) . ?
Cu1 N3 2.034(3) . ?
Cu1 N1 2.047(3) . ?
Cu1 O5 2.318(3) . ?
F1 C3 1.362(4) . ?
F2 C14 1.361(4) . ?
N1 C1 1.482(4) . ?
N1 C8 1.491(4) . ?
N2 C10 1.471(4) . ?
N2 C9 1.478(4) . ?
N3 C11 1.482(4) . ?
N3 C12 1.485(4) . ?
O1 C19 1.279(3) . ?
O2 C19 1.228(4) . ?
O3 C26 1.249(4) . ?
O4 C26 1.253(4) . ?
C1 C2 1.505(5) . ?
C2 C3 1.364(5) . ?
C2 C7 1.383(5) . ?
C3 C4 1.376(5) . ?
C4 C5 1.367(6) . ?
C5 C6 1.355(6) . ?
C6 C7 1.378(5) . ?
C8 C9 1.505(5) . ?
C10 C11 1.505(5) . ?
C12 C13 1.500(4) . ?
C13 C14 1.375(4) . ?
C13 C18 1.386(4) . ?
C14 C15 1.373(5) . ?
C15 C16 1.375(5) . ?
C16 C17 1.366(5) . ?
C17 C18 1.386(5) . ?
C19 C20 1.510(4) . ?
C20 C21 1.373(4) . ?
C20 C25 1.377(4) . ?
C21 C22 1.391(5) . ?
C22 C23 1.361(5) . ?
C23 C24 1.367(5) . ?
C24 C25 1.380(5) . ?
C26 C27 1.510(5) . ?
C27 C28 1.375(5) . ?
C27 C32 1.384(5) . ?
C28 C29 1.365(6) . ?
C29 C30 1.375(7) . ?
C30 C31 1.350(6) . ?
C31 C32 1.367(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206119
