#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010252.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_2010252
loop_
_publ_author_name
'Garcia, A. M.'
'Manzur, J.'
'Spodine, E.'
'Baggio, R. F.'
'Garland, M. T.'
_publ_section_title
;
Dichloro[6-methyl-2-N'-(2'-pyridylmethyl)pyridine-N,N']copper(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1882
_journal_page_last               1884
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Cu 2+ , 2Cl 1- , C12 H12 N2'
_chemical_formula_sum            'C12 H12 Cl2 Cu N2'
_chemical_formula_weight         318.68
_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'
_atom_site_aniso_type_symbol     ?
_cell_angle_alpha                90.00
_cell_angle_beta                 112.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.125(2)
_cell_length_b                   7.593(2)
_cell_length_c                   15.216(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1290.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.640
_refine_ls_R_factor_obs          0.0476
_refine_ls_wR_factor_obs         0.1137
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010252
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0392(4) 0.0307(4) 0.0291(4) 0.0031(3) 0.0074(3) -0.0015(3)
Cl1 0.0573(9) 0.0446(9) 0.0387(8) 0.0006(7) 0.0002(7) -0.0101(6)
Cl2 0.0680(10) 0.0345(8) 0.0435(8) 0.0085(7) 0.0154(7) 0.0058(6)
N1 0.040(2) 0.031(3) 0.032(2) 0.001(2) 0.013(2) -0.001(2)
N2 0.039(2) 0.026(2) 0.030(2) 0.001(2) 0.009(2) -0.001(2)
C1 0.059(3) 0.031(3) 0.036(3) 0.005(3) 0.021(3) 0.002(2)
C2 0.066(4) 0.043(4) 0.057(4) 0.012(3) 0.040(3) 0.007(3)
C3 0.056(4) 0.065(5) 0.052(4) 0.028(3) 0.027(3) 0.017(3)
C4 0.039(3) 0.070(4) 0.041(3) 0.008(3) 0.015(3) 0.007(3)
C5 0.033(3) 0.045(3) 0.034(3) -0.001(3) 0.012(2) 0.005(3)
C6 0.041(3) 0.041(3) 0.044(3) -0.010(3) 0.009(3) -0.006(3)
C7 0.042(3) 0.025(3) 0.031(3) -0.002(2) 0.007(2) -0.003(2)
C8 0.058(4) 0.040(3) 0.033(3) -0.011(3) 0.013(3) -0.007(3)
C9 0.069(4) 0.047(4) 0.036(3) -0.006(3) 0.019(3) -0.009(3)
C10 0.062(4) 0.036(3) 0.052(3) 0.002(3) 0.035(3) 0.003(3)
C11 0.044(3) 0.031(3) 0.038(3) 0.008(2) 0.016(2) 0.004(2)
C12 0.033(3) 0.068(4) 0.054(3) 0.001(3) 0.013(3) -0.001(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.02025(5) 0.13736(8) 0.27088(4) 0.0348(3) Uani d ? . . Cu
Cl1 -0.06963(12) -0.0144(2) 0.13690(9) 0.0525(4) Uani d ? . . Cl
Cl2 -0.02378(13) 0.4119(2) 0.21378(9) 0.0506(4) Uani d ? . . Cl
N1 0.1573(3) -0.0303(6) 0.3314(3) 0.0350(10) Uani d ? . . N
N2 0.0250(3) 0.1991(5) 0.4009(3) 0.0332(10) Uani d ? . . N
C1 0.1621(5) -0.1945(7) 0.2977(4) 0.0412(13) Uani d ? . . C
H1A 0.0975(5) -0.2316(7) 0.2404(4) 0.080 Uiso d ? R . H
C2 0.2583(5) -0.3027(8) 0.3413(4) 0.051(2) Uani d ? . . C
H2A 0.2602(5) -0.4169(8) 0.3148(4) 0.080 Uiso d ? R . H
C3 0.3487(5) -0.2486(9) 0.4220(4) 0.056(2) Uani d ? . . C
H3A 0.4158(5) -0.3248(9) 0.4531(4) 0.080 Uiso d ? R . H
C4 0.3433(5) -0.0819(9) 0.4591(4) 0.050(2) Uani d ? . . C
H4A 0.4059(5) -0.0443(9) 0.5174(4) 0.080 Uiso d ? R . H
C5 0.2471(4) 0.0254(7) 0.4113(3) 0.0376(13) Uani d ? . . C
C6 0.2378(5) 0.2084(7) 0.4463(4) 0.0445(13) Uani d ? . . C
H6A 0.2280(5) 0.2887(7) 0.3950(4) 0.080 Uiso d ? R . H
H6B 0.3098(5) 0.2402(7) 0.4991(4) 0.080 Uiso d ? R . H
C7 0.1316(4) 0.2298(7) 0.4722(3) 0.0351(12) Uani d ? . . C
C8 0.1399(5) 0.2790(7) 0.5618(4) 0.0448(14) Uani d ? . . C
H8A 0.2165(5) 0.2981(7) 0.6125(4) 0.080 Uiso d ? R . H
C9 0.0397(6) 0.2996(8) 0.5802(4) 0.0513(15) Uani d ? . . C
H9A 0.0432(6) 0.3349(8) 0.6418(4) 0.080 Uiso d ? R . H
C10 -0.0690(5) 0.2687(7) 0.5076(4) 0.0465(14) Uani d ? . . C
H10A -0.1418(5) 0.2830(7) 0.5179(4) 0.080 Uiso d ? R . H
C11 -0.0751(4) 0.2173(7) 0.4181(3) 0.0378(12) Uani d ? . . C
C12 -0.1897(5) 0.1826(9) 0.3371(4) 0.053(2) Uani d ? . . C
H12A -0.1747(5) 0.1492(9) 0.2819(4) 0.080 Uiso d ? R . H
H12B -0.2316(5) 0.0894(9) 0.3536(4) 0.080 Uiso d ? R . H
H12C -0.2374(5) 0.2877(9) 0.3235(4) 0.080 Uiso d ? R . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . . 2.010(4) yes
Cu1 N2 . . 2.013(4) yes
Cu1 Cl1 . . 2.224(2) yes
Cu1 Cl2 . . 2.242(2) yes
N1 C5 . . 1.346(6) yes
N1 C1 . . 1.359(7) yes
N2 C11 . . 1.345(6) yes
N2 C7 . . 1.346(6) yes
C1 C2 . . 1.370(8) yes
C2 C3 . . 1.353(8) yes
C3 C4 . . 1.397(9) yes
C4 C5 . . 1.376(7) yes
C5 C6 . . 1.508(8) yes
C6 C7 . . 1.496(7) yes
C7 C8 . . 1.379(7) yes
C8 C9 . . 1.358(8) yes
C9 C10 . . 1.371(8) yes
C10 C11 . . 1.391(7) yes
C11 C12 . . 1.479(7) yes