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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001092
loop_
_publ_author_name
'Kožíšek, J.'
'Baran, P.'
'Valigura, D.'
_publ_section_title
;
 Structure of dichlorobis(1,10-phenanthroline N-oxide)copper(II)
 dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              31
_journal_page_last               33
_journal_paper_doi               10.1107/S0108270191009642
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C24 H16 Cl2 Cu1 N4 O2,2(H2 O1)'
_chemical_formula_sum            'C24 H20 Cl2 Cu N4 O4'
_chemical_formula_weight         562.90
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.23(6)
_cell_angle_beta                 62.42(5)
_cell_angle_gamma                86.08(7)
_cell_formula_units_Z            1
_cell_length_a                   8.586(6)
_cell_length_b                   8.790(8)
_cell_length_c                   8.770(6)
_cell_volume                     540.5(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.30
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      1.67(2)
_exptl_crystal_F_000             287
_cod_data_source_file            mu0249.cif
_cod_data_source_block           mu0249a
_cod_original_formula_sum        'C24 H20 Cl2 Cu1 N4 O4'
_cod_database_code               2001092
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu .0 .0 1.0000 .0200(10)
Cl .1338(2) .3129(2) .6837(2) .0430(10)
O1 .1491(4) .0627(4) 1.0789(4) .035(2)
O2 -.1073(6) .6030(6) .7004(7) .057(3)
N1 .1944(4) -.1178(4) .8783(5) .028(2)
N2 .3142(4) .1323(4) .9564(5) .029(2)
C1 .1533(6) -.2492(6) .8593(7) .036(3)
C2 .2742(6) -.3350(6) .7650(6) .034(3)
C3 .4480(6) -.2745(6) .6754(7) .035(3)
C4 .6803(6) -.0684(6) .5941(6) .033(3)
C5 .7294(6) .0648(6) .6062(6) .034(2)
C6 .6599(6) .2687(6) .7484(7) .038(3)
C7 .5399(6) .3311(6) .8711(7) .039(3)
C8 .3671(6) .2607(6) .9749(7) .034(3)
C9 .4994(5) -.1364(5) .6908(6) .028(2)
C10 .6035(5) .1358(5) .7275(6) .030(2)
C11 .4258(5) .0693(5) .8281(6) .025(2)
C12 .3688(5) -.0636(5) .8023(6) .026(2)
H1 .0410 -.2839 .9159 ?
H2 .2403 -.4374 .7653 ?
H3 .5339 -.3222 .6046 ?
H4 .7675 -.1233 .5141 ?
H5 .8622 .1218 .5315 ?
H6 .7898 .3210 .6803 ?
H7 .5790 .4377 .8801 ?
H8 .2708 .2979 1.0749 ?
H11 -.0225 .5208 .6968 ?
H12 -.1465 .5772 .6578 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu Cl 2.899(4)
Cu O1 1.903(5)
Cu N1 1.983(4)
O1 N2 1.326(4)
N1 C1 1.319(8)
N1 C12 1.361(5)
N2 C8 1.334(8)
N2 C11 1.372(6)
C2 C3 1.356(7)
C3 C9 1.392(8)
C4 C5 1.327(9)
C5 C10 1.423(7)
C6 C7 1.362(8)
C7 C8 1.367(6)
C9 C12 1.405(6)
C10 O11 1.393(6)
C11 C12 1.426(8)
