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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/06/8100643.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_8100643
loop_
_publ_author_name
'Courtney, S. C.'
'Murray, K. S.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of of N,N'-1,3-diamino-2-μ-propanolato-bis
(salicylideneamino)-μ-pyrazolato-dicopper(II), C₂₀H₂₂Cu₂N₄O₃
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              217
_journal_page_last               218
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C20 H22 Cu2 N4 O3'
_chemical_formula_sum            'C20 H22 Cu2 N4 O3'
_chemical_formula_weight         493.51
_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
_cell_angle_beta                 99.94(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.975(2)
_cell_length_b                   19.245(2)
_cell_length_c                   10.244(2)
_cell_measurement_temperature    293
_cell_volume                     1937.0(6)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.692
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100643
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,1/2-z'
'  -x,  -y,  -z'
'  +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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.12169(5) 0.06618(3) 0.54966(5) 0.04463(16) Uani 1 4 d . . .
Cu2 Cu 0.29709(5) -0.02676(3) 0.36141(5) 0.04340(16) Uani 1 4 d . . .
O1 O 0.0619(3) 0.15340(16) 0.5982(3) 0.0565(9) Uani 1 4 d . . .
O2 O 0.1935(3) -0.02023(15) 0.5027(3) 0.0468(7) Uani 1 4 d . . .
O3 O 0.4134(3) -0.02599(16) 0.2345(3) 0.0552(8) Uani 1 4 d . . .
N1 N 0.1008(4) 0.0152(2) 0.7139(4) 0.0503(10) Uani 1 4 d . . .
H1N H 0.0208 -0.0086 0.6977 0.068(3) Uiso 1 4 calc R . .
N2 N 0.3794(4) -0.10969(18) 0.4601(4) 0.0468(9) Uani 1 4 d . . .
H2N H 0.3312 -0.1481 0.4284 0.068(3) Uiso 1 4 calc R . .
N3 N 0.1448(4) 0.10020(19) 0.3747(3) 0.0449(9) Uani 1 4 d . . .
N4 N 0.2116(4) 0.06043(19) 0.2960(3) 0.0439(9) Uani 1 4 d . . .
C1 C -0.0202(5) 0.1597(3) 0.6852(5) 0.0565(13) Uani 1 4 d . . .
C2 C -0.1161(5) 0.2128(3) 0.6691(6) 0.0690(16) Uani 1 4 d . . .
H2 H -0.1212 0.2426 0.5969 0.054(3) Uiso 1 4 calc R . .
C3 C -0.2033(6) 0.2222(4) 0.7574(8) 0.091(2) Uani 1 4 d . . .
H3 H -0.2647 0.2589 0.7446 0.054(3) Uiso 1 4 calc R . .
C4 C -0.2026(7) 0.1796(4) 0.8624(8) 0.094(2) Uani 1 4 d . . .
H4 H -0.2639 0.1857 0.9203 0.054(3) Uiso 1 4 calc R . .
C5 C -0.1073(6) 0.1265(3) 0.8805(6) 0.0784(18) Uani 1 4 d . . .
H5 H -0.1060 0.0965 0.9518 0.054(3) Uiso 1 4 calc R . .
C6 C -0.0139(5) 0.1163(3) 0.7965(5) 0.0599(14) Uani 1 4 d . . .
C7 C 0.0966(6) 0.0626(3) 0.8270(4) 0.0643(14) Uani 1 4 d . . .
H7A H 0.1838 0.0858 0.8500 0.068(3) Uiso 1 4 calc R . .
H7B H 0.0817 0.0356 0.9032 0.068(3) Uiso 1 4 calc R . .
C8 C 0.2134(5) -0.0362(2) 0.7354(4) 0.0532(13) Uani 1 4 d . . .
H8A H 0.1963 -0.0708 0.7994 0.068(3) Uiso 1 4 calc R . .
H8B H 0.2986 -0.0131 0.7699 0.068(3) Uiso 1 4 calc R . .
C9 C 0.2230(4) -0.0710(2) 0.6046(4) 0.0465(11) Uani 1 4 d . . .
H9 H 0.1565 -0.1089 0.5882 0.068(3) Uiso 1 4 calc R . .
C10 C 0.3648(4) -0.0989(2) 0.6007(4) 0.0501(12) Uani 1 4 d . . .
H10A H 0.4328 -0.0662 0.6425 0.068(3) Uiso 1 4 calc R . .
H10B H 0.3782 -0.1426 0.6485 0.068(3) Uiso 1 4 calc R . .
C11 C 0.5235(5) -0.1189(3) 0.4432(5) 0.0574(13) Uani 1 4 d . . .
H11A H 0.5624 -0.1583 0.4953 0.068(3) Uiso 1 4 calc R . .
H11B H 0.5753 -0.0779 0.4758 0.068(3) Uiso 1 4 calc R . .
C12 C 0.5347(5) -0.1305(2) 0.2992(5) 0.0515(12) Uani 1 4 d . . .
C13 C 0.4775(5) -0.0826(2) 0.2032(5) 0.0485(12) Uani 1 4 d . . .
C14 C 0.4922(5) -0.0949(3) 0.0721(5) 0.0611(14) Uani 1 4 d . . .
H14 H 0.4571 -0.0633 0.0063 0.054(3) Uiso 1 4 calc R . .
C15 C 0.5586(6) -0.1535(3) 0.0396(6) 0.0692(16) Uani 1 4 d . . .
H15 H 0.5663 -0.1613 -0.0484 0.054(3) Uiso 1 4 calc R . .
C16 C 0.6125(6) -0.1999(3) 0.1324(7) 0.0761(17) Uani 1 4 d . . .
H16 H 0.6563 -0.2394 0.1085 0.054(3) Uiso 1 4 calc R . .
C17 C 0.6025(5) -0.1884(3) 0.2629(6) 0.0662(15) Uani 1 4 d . . .
H17 H 0.6415 -0.2197 0.3275 0.054(3) Uiso 1 4 calc R . .
C18 C 0.1078(5) 0.1588(2) 0.3110(5) 0.0545(13) Uani 1 4 d . . .
H18 H 0.0607 0.1949 0.3434 0.054(3) Uiso 1 4 calc R . .
C19 C 0.1496(5) 0.1585(3) 0.1898(5) 0.0630(14) Uani 1 4 d . . .
H19 H 0.1364 0.1930 0.1252 0.054(3) Uiso 1 4 calc R . .
C20 C 0.2148(5) 0.0960(3) 0.1853(5) 0.0526(12) Uani 1 4 d . . .
H20 H 0.2553 0.0808 0.1152 0.054(3) Uiso 1 4 calc R . .
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 1.877(3) . ?
Cu1 O2 1.905(3) . ?
Cu1 N3 1.959(3) . ?
Cu1 N1 1.990(4) . ?
Cu2 O3 1.886(3) . ?
Cu2 O2 1.922(3) . ?
Cu2 N4 1.948(4) . ?
Cu2 N2 1.989(4) . ?
O1 C1 1.316(6) . ?
O2 C9 1.423(5) . ?
O3 C13 1.329(5) . ?
N1 C8 1.484(6) . ?
N1 C7 1.481(6) . ?
N2 C11 1.488(5) . ?
N2 C10 1.487(5) . ?
N3 C18 1.324(5) . ?
N3 N4 1.366(5) . ?
N4 C20 1.330(5) . ?
C1 C2 1.391(7) . ?
C1 C6 1.405(7) . ?
C2 C3 1.370(7) . ?
C3 C4 1.351(9) . ?
C4 C5 1.386(9) . ?
C5 C6 1.387(7) . ?
C6 C7 1.504(7) . ?
C8 C9 1.515(6) . ?
C9 C10 1.521(6) . ?
C11 C12 1.515(6) . ?
C12 C17 1.386(6) . ?
C12 C13 1.396(6) . ?
C13 C14 1.397(6) . ?
C14 C15 1.379(7) . ?
C15 C16 1.346(7) . ?
C16 C17 1.376(7) . ?
C18 C19 1.377(6) . ?
C19 C20 1.371(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206227
