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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/8/10/03/8100387.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_8100387
loop_
_publ_author_name
'Van Langenberg, K. A.'
'Moubaraki, B.'
'Murray, K. S.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of trans-diaqua-di(bis(pyrazolylmethane)-copper
(II) dinitrate, Cu(C₇H₁₀N₄)₂(OH₂)₂(NO₃)₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              345
_journal_page_last               346
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C14 H20 Cu N10 O8 '
_chemical_formula_structural     'Cu(C7H10N4)2(OH2)2 &#x00B7; 2NO3 '
_chemical_formula_sum            'C14 H20 Cu N10 O8'
_chemical_formula_weight         519.92
_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                103.41(3)
_cell_angle_beta                 101.87(3)
_cell_angle_gamma                117.10(1)
_cell_formula_units_Z            1
_cell_length_a                   8.498(1)
_cell_length_b                   9.167(2)
_cell_length_c                   8.323(3)
_cell_measurement_temperature    293
_cell_volume                     523.9(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.648
_cod_original_formula_sum        'C14 H20 Cu N10 O8 '
_cod_database_code               8100387
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.0000 0.0000 0.0000 0.03433(17) Uani 1 1 d S . .
O1 O 0.0813(4) 0.0468(3) -0.2597(3) 0.0622(6) Uani 1 2 d . . .
H1o H 0.0741 0.1283 -0.2893 0.070(4) Uiso 1 2 d . . .
H2o H 0.0732 -0.0288 -0.3518 0.070(4) Uiso 1 2 d . . .
O2 O 0.0551(4) 0.3358(4) -0.3092(5) 0.0916(10) Uani 1 2 d . . .
O3 O -0.1683(5) 0.3787(5) -0.4004(5) 0.1135(15) Uani 1 2 d . . .
O4 O -0.2040(4) 0.1316(4) -0.5204(4) 0.0764(8) Uani 1 2 d . . .
N1 N -0.1018(4) 0.2847(3) -0.4109(3) 0.0501(6) Uani 1 2 d . . .
N11 N -0.1627(3) 0.1010(3) -0.0337(3) 0.0362(4) Uani 1 2 d . . .
N12 N -0.3243(3) 0.0213(3) -0.1751(3) 0.0356(4) Uani 1 2 d . . .
N21 N -0.2322(3) -0.2442(3) -0.1469(3) 0.0362(4) Uani 1 2 d . . .
N22 N -0.3855(3) -0.2699(3) -0.2677(3) 0.0340(4) Uani 1 2 d . . .
C1 C -0.3706(4) -0.1278(3) -0.3240(3) 0.0382(5) Uani 1 2 d . . .
H1a H -0.4898 -0.1680 -0.4138 0.070(4) Uiso 1 2 calc R . .
H1b H -0.2731 -0.0925 -0.3755 0.070(4) Uiso 1 2 calc R . .
C11 C -0.1599(4) 0.2339(3) 0.0778(4) 0.0421(6) Uani 1 2 d . . .
H11 H -0.0652 0.3112 0.1879 0.056(3) Uiso 1 2 calc R . .
C12 C -0.3185(4) 0.2405(4) 0.0061(4) 0.0472(6) Uani 1 2 d . . .
H12 H -0.3484 0.3217 0.0563 0.056(3) Uiso 1 2 calc R . .
C13 C -0.4207(4) 0.1028(4) -0.1534(4) 0.0451(6) Uani 1 2 d . . .
H13 H -0.5360 0.0709 -0.2328 0.056(3) Uiso 1 2 calc R . .
C21 C -0.2909(4) -0.3952(3) -0.1199(4) 0.0415(6) Uani 1 2 d . . .
H21 H -0.2155 -0.4159 -0.0420 0.056(3) Uiso 1 2 calc R . .
C22 C -0.4808(4) -0.5178(4) -0.2247(4) 0.0446(6) Uani 1 2 d . . .
H22 H -0.5539 -0.6329 -0.2310 0.056(3) Uiso 1 2 calc R . .
C23 C -0.5371(4) -0.4335(3) -0.3160(3) 0.0397(6) Uani 1 2 d . . .
H23 H -0.6575 -0.4801 -0.3966 0.056(3) Uiso 1 2 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
Cu N11 1.994(2) 2 ?
Cu N11 1.994(2) . ?
Cu N21 2.028(2) . ?
Cu N21 2.028(2) 2 ?
O2 N1 1.223(4) . ?
O3 N1 1.224(4) . ?
O4 N1 1.235(4) . ?
N11 C11 1.337(3) . ?
N11 N12 1.351(3) . ?
N12 C13 1.348(3) . ?
N12 C1 1.443(3) . ?
N21 C21 1.333(3) . ?
N21 N22 1.354(3) . ?
N22 C23 1.348(3) . ?
N22 C1 1.446(3) . ?
C11 C12 1.391(4) . ?
C12 C13 1.364(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.366(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206092
