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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100316.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_8100316
loop_
_publ_author_name
'Van Meervelt, Luc'
'Pacco, Antoine'
'Binnemans, Koen'
_publ_section_title
;
Refinement of the crystal structure of dichloro-bis(pyridine-N)-copper
(II), C₁₀H₁₀Cl₂CuN₂, at 100 K
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              197
_journal_page_last               198
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C10 H10 Cl2 Cu N2'
_chemical_formula_structural     'C10 H10 Cl2 CuN2'
_chemical_formula_sum            'C10 H10 Cl2 Cu N2'
_chemical_formula_weight         292.65
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 91.973(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.7911(2)
_cell_length_b                   8.5205(3)
_cell_length_c                   16.9910(7)
_cell_measurement_temperature    100(2)
_cell_volume                     548.52(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.772
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C10 H10 Cl2 Cu1 N2'
_cod_database_code               8100316
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N1 N 0.5163(5) 0.1721(2) 0.08085(11) 0.0089(4) Uani 1 4 e d . . .
C2 C 0.4350(6) 0.1415(3) 0.15587(14) 0.0105(5) Uani 1 4 e d . . .
H2 H 0.3644 0.0405 0.1689 0.013 Uiso 1 4 e calc R . .
C3 C 0.4526(7) 0.2546(3) 0.21422(14) 0.0122(5) Uani 1 4 e d . . .
H3 H 0.3926 0.2302 0.2654 0.015 Uiso 1 4 e calc R . .
C4 C 0.5614(7) 0.4053(3) 0.19518(15) 0.0124(5) Uani 1 4 e d . . .
H4 H 0.5781 0.4830 0.2336 0.015 Uiso 1 4 e calc R . .
C5 C 0.6446(7) 0.4379(3) 0.11810(15) 0.0131(5) Uani 1 4 e d . . .
H5 H 0.7179 0.5378 0.1039 0.016 Uiso 1 4 e calc R . .
C6 C 0.6166(6) 0.3192(3) 0.06272(14) 0.0108(5) Uani 1 4 e d . . .
H6 H 0.6691 0.3418 0.0109 0.013 Uiso 1 4 e calc R . .
Cu7 Cu 0.5000 0.0000 0.0000 0.00838(19) Uani 1 2 b d S . .
Cl8 Cl 0.10807(14) 0.14445(6) -0.07764(3) 0.00916(19) Uani 1 4 e 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
N1 C2 1.347(3) . ?
N1 C6 1.348(3) . ?
N1 Cu7 2.0090(19) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
Cu7 N1 2.0090(19) 3_655 ?
Cu7 Cl8 2.3083(5) . ?
Cu7 Cl8 2.3083(5) 3_655 ?
