#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/45/2014560.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_2014560
loop_
_publ_author_name
'Luo, Jun'
'Liu, Bao-Shu'
'Zhou, Xi-Geng'
'Weng, Lin-Hong'
'Li, Yan-Rong'
'Wu, Hui-Xia'
_publ_section_title
;
catena-Poly[[bis(quinoxaline-\kN)cobalt(II)]-di-(\m-dicyanamide-\k^2^N^1^:N^5^)]
and
catena-poly[[bis(quinoxaline-\kN)copper(II)]-di-(\m-dicyanamide-\k^2^N^1^:N^5^)]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m520
_journal_page_last               m522
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (C2 N3)2 (C8 H6 N2)~2~]'
_chemical_formula_moiety         'C20 H12 Cu N10'
_chemical_formula_sum            'C20 H12 Cu N10'
_chemical_formula_weight         455.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.730(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.205(4)
_cell_length_b                   7.2185(16)
_cell_length_c                   14.766(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1892.7(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.600
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (25 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2014560
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.0000 0.38666(6) 0.2500 0.0417(2) Uani d S 1 . . Cu
N1 0.12330(14) 0.3819(3) 0.20479(16) 0.0445(6) Uani d . 1 . . N
N2 0.25147(17) 0.3724(4) 0.12576(18) 0.0609(8) Uani d . 1 . . N
N3 -0.03098(15) 0.5876(3) 0.15554(18) 0.0487(7) Uani d . 1 . . N
N4 -0.04521(16) 0.8871(3) 0.07737(16) 0.0524(7) Uani d . 1 . . N
N5 -0.03213(15) 1.1869(4) 0.15542(17) 0.0476(7) Uani d . 1 . . N
C1 0.19513(17) 0.3825(4) 0.25919(19) 0.0397(7) Uani d . 1 . . C
C2 0.20550(18) 0.3885(4) 0.35657(19) 0.0497(8) Uani d . 1 . . C
H2 0.1641 0.3892 0.3839 0.060 Uiso calc R 1 . . H
C3 0.27632(19) 0.3932(5) 0.4102(2) 0.0566(9) Uani d . 1 . . C
H3 0.2831 0.3985 0.4745 0.068 Uiso calc R 1 . . H
C4 0.3390(2) 0.3902(5) 0.3707(2) 0.0623(10) Uani d . 1 . . C
H4 0.3870 0.3934 0.4088 0.075 Uiso calc R 1 . . H
C5 0.3307(2) 0.3826(5) 0.2774(2) 0.0613(10) Uani d . 1 . . C
H5 0.3730 0.3797 0.2517 0.074 Uiso calc R 1 . . H
C6 0.25879(18) 0.3790(4) 0.2196(2) 0.0463(8) Uani d . 1 . . C
C7 0.1829(2) 0.3693(5) 0.0764(2) 0.0612(10) Uani d . 1 . . C
H7 0.1757 0.3625 0.0122 0.073 Uiso calc R 1 . . H
C8 0.11951(19) 0.3756(4) 0.1152(2) 0.0516(8) Uani d . 1 . . C
H8 0.0722 0.3754 0.0753 0.062 Uiso calc R 1 . . H
C9 -0.03709(16) 0.7317(4) 0.12296(19) 0.0374(7) Uani d . 1 . . C
C10 -0.03790(16) 1.0439(4) 0.12180(19) 0.0374(7) Uani d . 1 . . C
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 0.0598(4) 0.0257(3) 0.0368(3) 0.000 0.0046(2) 0.000
N1 0.0568(17) 0.0410(15) 0.0354(13) -0.0041(13) 0.0098(12) -0.0036(11)
N2 0.068(2) 0.076(2) 0.0426(15) -0.0121(17) 0.0192(15) -0.0045(15)
N3 0.0617(18) 0.0347(16) 0.0474(15) 0.0000(12) 0.0070(13) 0.0007(12)
N4 0.086(2) 0.0349(15) 0.0322(13) -0.0042(14) 0.0037(13) 0.0015(12)
N5 0.0611(19) 0.0340(15) 0.0472(16) -0.0039(13) 0.0109(13) -0.0027(12)
C1 0.0502(19) 0.0297(16) 0.0381(15) 0.0002(15) 0.0075(14) -0.0026(13)
C2 0.051(2) 0.059(2) 0.0396(17) 0.0018(17) 0.0116(15) -0.0050(16)
C3 0.060(2) 0.068(2) 0.0388(17) 0.0009(19) 0.0034(16) -0.0046(17)
C4 0.047(2) 0.077(3) 0.060(2) -0.0013(19) 0.0046(17) -0.010(2)
C5 0.051(2) 0.078(3) 0.059(2) -0.005(2) 0.0190(18) -0.014(2)
C6 0.057(2) 0.0408(18) 0.0428(17) -0.0056(17) 0.0150(15) -0.0021(15)
C7 0.077(3) 0.071(3) 0.0370(17) -0.015(2) 0.0159(18) -0.0042(17)
C8 0.060(2) 0.049(2) 0.0425(17) -0.0084(17) 0.0048(16) -0.0055(15)
C9 0.0399(19) 0.0390(18) 0.0318(16) -0.0038(14) 0.0047(13) -0.0063(13)
C10 0.0412(19) 0.0392(17) 0.0304(16) -0.0013(14) 0.0049(14) 0.0078(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N3 2 2.005(3) y
Cu1 N3 . 2.005(3) n
Cu1 N5 1_545 2.003(3) y
Cu1 N5 2_545 2.003(3) n
Cu1 N1 2 2.479(3) n
Cu1 N1 . 2.479(3) y
N1 C8 . 1.311(4) n
N1 C1 . 1.376(4) n
N2 C7 . 1.299(4) n
N2 C6 . 1.363(4) n
N3 C9 . 1.141(4) n
N4 C9 . 1.300(4) n
N4 C10 . 1.300(4) n
N5 C10 . 1.140(4) n
N5 Cu1 1_565 2.003(3) n
C1 C2 . 1.409(4) n
C1 C6 . 1.409(4) n
C2 C3 . 1.357(4) n
C2 H2 . 0.9300 n
C3 C4 . 1.391(5) n
C3 H3 . 0.9300 n
C4 C5 . 1.355(4) n
C4 H4 . 0.9300 n
C5 C6 . 1.397(4) n
C5 H5 . 0.9300 n
C7 C8 . 1.397(5) n
C7 H7 . 0.9300 n
C8 H8 . 0.9300 n