#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013276.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_2013276
loop_
_publ_author_name
'Zaman, Md. Badruz'
'Davis, Matthew J.'
'Smith, Mark D.'
'zur Loye, Hans-Conrad'
_publ_section_title
;
Bis[\m-1,2-bis(2-pyridyl)ethyne-\k^2^N:N']bis[aquadinitratocadmium(II)]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m234
_journal_page_last               m236
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cd2 (N O3)4 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C24 H20 Cd2 N8 O14'
_chemical_formula_sum            'C24 H20 Cd2 N8 O14'
_chemical_formula_weight         869.28
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.910(3)
_cell_length_b                   7.8559(8)
_cell_length_c                   19.263(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3013.0(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.916
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2013276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
Cd 0.375080(7) 0.233543(16) 0.158156(6) 0.01963(7) Uani d . 1 . . Cd
C1 0.49270(11) 0.2478(2) 0.04658(11) 0.0280(4) Uani d . 1 . . C
H1 0.4611 0.1816 0.0214 0.042(6) Uiso calc R 1 . . H
C2 0.55109(10) 0.2989(3) 0.01329(11) 0.0336(5) Uani d . 1 . . C
H2 0.5595 0.2671 -0.0335 0.038(6) Uiso calc R 1 . . H
C3 0.59648(10) 0.3964(3) 0.04948(11) 0.0349(5) Uani d . 1 . . C
H3 0.6366 0.4344 0.0277 0.035(6) Uiso calc R 1 . . H
C4 0.58330(10) 0.4388(2) 0.11790(10) 0.0295(4) Uani d . 1 . . C
H4 0.6143 0.5055 0.1437 0.033(6) Uiso calc R 1 . . H
C5 0.52409(9) 0.3821(2) 0.14806(9) 0.0220(4) Uani d . 1 . . C
C6 0.50804(9) 0.4105(2) 0.21998(9) 0.0223(4) Uani d . 1 . . C
C7 0.30083(9) 0.1170(2) 0.29482(10) 0.0262(4) Uani d . 1 . . C
H7 0.2668 0.1805 0.2719 0.031(5) Uiso calc R 1 . . H
C8 0.28641(10) 0.0447(3) 0.35847(11) 0.0336(5) Uani d . 1 . . C
H8 0.2432 0.0582 0.3787 0.042(6) Uiso calc R 1 . . H
C9 0.33526(11) -0.0469(3) 0.39227(10) 0.0356(5) Uani d . 1 . . C
H9 0.3263 -0.0974 0.4361 0.032(5) Uiso calc R 1 . . H
C10 0.39732(11) -0.0646(2) 0.36167(10) 0.0299(4) Uani d . 1 . . C
H10 0.4318 -0.1277 0.3841 0.030(5) Uiso calc R 1 . . H
C11 0.40889(9) 0.0107(2) 0.29768(9) 0.0219(4) Uani d . 1 . . C
C12 0.47307(8) -0.0023(2) 0.26376(9) 0.0232(4) Uani d . 1 . . C
N1 0.47884(8) 0.28748(18) 0.11247(8) 0.0218(3) Uani d . 1 . . N
N2 0.36103(7) 0.10118(18) 0.26397(8) 0.0211(3) Uani d . 1 . . N
N3 0.27536(9) 0.3079(2) 0.05851(9) 0.0318(4) Uani d . 1 . . N
N4 0.35745(8) 0.58649(19) 0.19734(8) 0.0244(3) Uani d . 1 . . N
O1 0.33331(7) 0.28351(16) 0.03544(7) 0.0313(3) Uani d . 1 . . O
O2 0.26403(7) 0.27369(17) 0.12142(8) 0.0336(3) Uani d . 1 . . O
O3 0.23002(8) 0.3656(2) 0.02124(8) 0.0511(4) Uani d . 1 . . O
O4 0.37963(7) 0.5586(2) 0.13786(8) 0.0338(3) Uani d . 1 . . O
O5 0.33949(7) 0.46129(16) 0.23400(7) 0.0314(3) Uani d . 1 . . O
O6 0.35314(8) 0.73257(15) 0.22109(8) 0.0320(3) Uani d . 1 . . O
O1W 0.37703(8) -0.03747(18) 0.11165(9) 0.0290(3) Uani d . 1 . . O
H1W 0.3742(14) -0.104(4) 0.1440(17) 0.065(11) Uiso d . 1 . . H
H2W 0.3468(13) -0.055(3) 0.0848(14) 0.051(8) Uiso d . 1 . . H
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
Cd 0.02036(10) 0.01888(9) 0.01966(10) -0.00015(5) 0.00178(5) 0.00147(4)
C1 0.0291(11) 0.0315(11) 0.0234(10) 0.0039(8) 0.0009(8) -0.0013(7)
C2 0.0353(12) 0.0412(12) 0.0243(11) 0.0069(9) 0.0089(9) 0.0034(9)
C3 0.0276(11) 0.0422(12) 0.0348(12) 0.0014(9) 0.0107(9) 0.0114(9)
C4 0.0256(10) 0.0308(10) 0.0322(11) -0.0046(8) 0.0026(8) 0.0058(8)
C5 0.0223(9) 0.0201(9) 0.0235(9) 0.0028(7) 0.0014(7) 0.0041(7)
C6 0.0192(9) 0.0191(9) 0.0285(9) -0.0008(7) -0.0012(7) 0.0008(7)
C7 0.0234(10) 0.0270(9) 0.0282(10) -0.0035(7) 0.0014(8) -0.0011(7)
C8 0.0306(11) 0.0397(12) 0.0303(11) -0.0050(9) 0.0085(9) 0.0001(9)
C9 0.0482(13) 0.0373(11) 0.0214(10) -0.0062(10) 0.0065(9) 0.0055(8)
C10 0.0372(11) 0.0280(10) 0.0247(10) -0.0003(9) -0.0046(9) 0.0038(8)
C11 0.0254(10) 0.0174(8) 0.0228(9) -0.0027(7) -0.0016(8) -0.0013(6)
C12 0.0275(10) 0.0169(8) 0.0251(10) -0.0004(7) -0.0049(7) 0.0009(7)
N1 0.0207(8) 0.0219(8) 0.0227(8) 0.0019(6) 0.0035(6) 0.0020(6)
N2 0.0231(8) 0.0182(7) 0.0220(8) -0.0025(6) 0.0012(6) -0.0002(6)
N3 0.0349(10) 0.0348(9) 0.0258(9) 0.0048(8) -0.0041(7) -0.0030(7)
N4 0.0242(8) 0.0193(8) 0.0296(9) 0.0015(6) -0.0043(7) -0.0005(6)
O1 0.0307(8) 0.0341(7) 0.0290(8) 0.0013(6) 0.0028(6) -0.0024(6)
O2 0.0281(8) 0.0504(9) 0.0223(8) 0.0045(6) -0.0014(6) 0.0046(6)
O3 0.0459(10) 0.0779(12) 0.0297(8) 0.0245(9) -0.0111(7) 0.0043(8)
O4 0.0375(9) 0.0317(8) 0.0321(8) 0.0046(6) 0.0080(6) -0.0044(6)
O5 0.0349(8) 0.0214(7) 0.0380(8) -0.0015(6) -0.0006(6) 0.0061(6)
O6 0.0431(9) 0.0193(7) 0.0337(8) -0.0011(6) 0.0004(7) -0.0067(5)
O1W 0.0364(9) 0.0214(7) 0.0292(8) -0.0033(6) 0.0018(7) -0.0007(6)
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
Cd N1 . 2.2852(15) y
Cd N2 . 2.3052(15) y
Cd O1W . 2.3102(14) y
Cd O2 . 2.3429(15) y
Cd O5 . 2.4162(14) y
Cd O1 . 2.5364(14) y
Cd O4 . 2.5848(16) y
Cd Cd 3_655 6.1045(6) ?
C1 N1 . 1.336(3) ?
C1 C2 . 1.387(3) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.375(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.384(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.388(3) ?
C4 H4 . 0.9500 ?
C5 N1 . 1.354(2) ?
C5 C6 . 1.439(2) ?
C6 C6 3_655 1.200(4) ?
C7 N2 . 1.344(2) ?
C7 C8 . 1.381(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.374(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.376(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.387(3) ?
C10 H10 . 0.9500 ?
C11 N2 . 1.355(2) ?
C11 C12 . 1.439(2) ?
C11 O6 1_545 2.861(2) ?
C12 C12 3_655 1.196(3) ?
N3 O3 . 1.239(2) ?
N3 O1 . 1.251(2) ?
N3 O2 . 1.262(2) ?
N4 O6 . 1.2383(18) ?
N4 O4 . 1.247(2) ?
N4 O5 . 1.2625(19) ?
O1W H1W . 0.81(3) ?
O1W H2W . 0.81(3) ?