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#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100388.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.
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data_8100388
loop_
_publ_author_name
'Burns, M.'
'Moubaraki, B.'
'Murray, K. S.'
'Tiekink, E. R. T.'
_publ_section_title
;
 Crystal structure of N-(2-(aminoethyl)pyridyl)(salicylaldiminato)copper
 (II) perchlorate dimer, [Cu(C₁₄H₁₃N₂O)]₂(ClO₄)₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              347
_journal_page_last               348
_journal_paper_doi               10.1524/ncrs.2003.218.3.347
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C14 H13 Cl Cu N2 O5 '
_chemical_formula_structural     '(Cu(C14H13N2O))2 &#x00B7; 2ClO4 '
_chemical_formula_sum            'C14 H13 Cl Cu N2 O5'
_chemical_formula_weight         388.27
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_beta                 104.75(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.559(2)
_cell_length_b                   11.024(2)
_cell_length_c                   14.397(4)
_cell_measurement_temperature    293
_cell_volume                     1467.1(6)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.758
_cod_data_source_file            8100388.cif
_cod_data_source_block           8100388
_cod_depositor_comments          'Adding DOI.'
_cod_original_cell_volume        1467.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H13 Cl1 Cu1 N2 O5 '
_cod_database_code               8100388
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2-x,1/2+y,1/2-z
'  -x,  -y,  -z'
1/2+x,1/2-y,1/2+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
Cu Cu -0.02157(4) 0.49651(3) 0.60114(2) 0.03247(11) Uani 1 4 e d . . .
Cl1 Cl -0.34248(8) 0.37857(6) 0.42885(5) 0.03936(17) Uani 1 4 e d . . .
O1 O 0.04356(19) 0.39523(15) 0.51037(12) 0.0311(4) Uani 1 4 e d . . .
O2 O -0.2972(2) 0.4420(2) 0.51877(15) 0.0566(6) Uani 1 4 e d . . .
O3 O -0.2776(3) 0.4363(2) 0.36025(15) 0.0550(6) Uani 1 4 e d . . .
O4 O -0.4957(2) 0.3838(3) 0.3945(2) 0.0763(8) Uani 1 4 e d . . .
O5 O -0.2947(3) 0.2559(2) 0.4412(2) 0.0729(8) Uani 1 4 e d . . .
N1 N -0.0345(2) 0.3603(2) 0.68553(15) 0.0338(5) Uani 1 4 e d . . .
N2 N -0.0264(2) 0.6210(2) 0.69980(15) 0.0341(5) Uani 1 4 e d . . .
C1 C 0.1069(3) 0.2859(2) 0.53014(18) 0.0327(6) Uani 1 4 e d . . .
C2 C 0.0760(3) 0.2113(2) 0.60128(19) 0.0380(6) Uani 1 4 e d . . .
C3 C 0.1318(4) 0.0923(3) 0.6120(2) 0.0529(8) Uani 1 4 e d . . .
H3 H 0.1066 0.0404 0.6560 0.045(2) Uiso 1 4 e calc R . .
C4 C 0.2221(4) 0.0517(3) 0.5590(3) 0.0616(10) Uani 1 4 e d . . .
H4 H 0.2557 -0.0278 0.5654 0.045(2) Uiso 1 4 e calc R . .
C5 C 0.2626(4) 0.1290(3) 0.4963(2) 0.0549(9) Uani 1 4 e d . . .
H5 H 0.3288 0.1027 0.4633 0.045(2) Uiso 1 4 e calc R . .
C6 C 0.2075(3) 0.2457(3) 0.4807(2) 0.0427(7) Uani 1 4 e d . . .
H6 H 0.2369 0.2970 0.4380 0.045(2) Uiso 1 4 e calc R . .
C7 C 0.0000(3) 0.2515(3) 0.6707(2) 0.0384(6) Uani 1 4 e d . . .
H7 H -0.0266 0.1917 0.7085 0.045(2) Uiso 1 4 e calc R . .
C8 C -0.0992(3) 0.3794(3) 0.7677(2) 0.0415(7) Uani 1 4 e d . . .
H8a H -0.0225 0.3870 0.8262 0.057(3) Uiso 1 4 e calc R . .
H8b H -0.1571 0.3093 0.7743 0.057(3) Uiso 1 4 e calc R . .
C9 C -0.1931(3) 0.4919(3) 0.7548(2) 0.0423(7) Uani 1 4 e d . . .
H9a H -0.2607 0.4899 0.6919 0.057(3) Uiso 1 4 e calc R . .
H9b H -0.2487 0.4919 0.8026 0.057(3) Uiso 1 4 e calc R . .
C10 C -0.1062(3) 0.6050(3) 0.76436(18) 0.0357(6) Uani 1 4 e d . . .
C11 C 0.0566(3) 0.7205(3) 0.7063(2) 0.0391(6) Uani 1 4 e d . . .
H11 H 0.1097 0.7317 0.6611 0.045(2) Uiso 1 4 e calc R . .
C12 C 0.0665(3) 0.8064(3) 0.7767(2) 0.0450(7) Uani 1 4 e d . . .
H12 H 0.1259 0.8738 0.7796 0.045(2) Uiso 1 4 e calc R . .
C13 C -0.0141(4) 0.7904(3) 0.8435(2) 0.0492(8) Uani 1 4 e d . . .
H13 H -0.0099 0.8471 0.8920 0.045(2) Uiso 1 4 e calc R . .
C14 C -0.1001(3) 0.6894(3) 0.8367(2) 0.0452(7) Uani 1 4 e d . . .
H14 H -0.1546 0.6774 0.8810 0.045(2) Uiso 1 4 e calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O1 1.9381(17) .
Cu N1 1.955(2) .
Cu O1 1.9683(17) 3_566
Cu N2 1.984(2) .
Cu Cu 3.0445(10) 3_566
Cl1 O5 1.425(2) .
Cl1 O4 1.423(2) .
Cl1 O2 1.438(2) .
Cl1 O3 1.441(2) .
O1 C1 1.346(3) .
O1 Cu 1.9683(17) 3_566
N1 C7 1.276(3) .
N1 C8 1.482(3) .
N2 C11 1.342(4) .
N2 C10 1.356(3) .
C1 C6 1.406(4) .
C1 C2 1.402(4) .
C2 C3 1.411(4) .
C2 C7 1.446(4) .
C3 C4 1.364(5) .
C4 C5 1.366(5) .
C5 C6 1.386(4) .
C8 C9 1.514(4) .
C9 C10 1.485(4) .
C10 C14 1.386(4) .
C11 C12 1.373(4) .
C12 C13 1.388(4) .
C13 C14 1.373(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206093
