#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202347.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_2202347
loop_
_publ_author_name
'Cai, Jiwen'
'Ng, Seik Weng'
_publ_section_title
;
\m-Nitrato-nitratobis[tris(2-aminoethyl)amine]dicadmium(II) dinitrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m692
_journal_page_last               m694
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cd2 (N O3)2 (C6 H12 N4)2] (N O3)2'
_chemical_formula_moiety         'C12 H36 Cd2 N10 O6 2+, 2N O3 1-'
_chemical_formula_sum            'C12 H36 Cd2 N12 O12'
_chemical_formula_weight         765.33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.172(3)
_cell_length_b                   13.3650(10)
_cell_length_c                   8.4630(10)
_cell_measurement_temperature    298(2)
_cell_volume                     2733.9(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.859
_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               2202347
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'
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
Cd1 0.686730(10) 0.42386(3) 0.49993(7) 0.05020(10) Uani d . 1 . . Cd
Cd2 0.47977(4) 0.66661(3) 0.51563(6) 0.04590(10) Uani d . 1 . . Cd
O1 0.5905(2) 0.3825(3) 0.5319(9) 0.073(2) Uani d . 1 . . O
O2 0.6049(2) 0.5405(3) 0.5331(7) 0.0610(10) Uani d . 1 . . O
O3 0.52080(10) 0.4834(3) 0.5445(7) 0.065(2) Uani d . 1 . . O
O4 0.4084(2) 0.5485(4) 0.6479(7) 0.067(2) Uani d . 1 . . O
O5 0.4164(2) 0.5472(4) 0.3977(7) 0.067(2) Uani d . 1 . . O
O6 0.3628(2) 0.4400(3) 0.5112(9) 0.0680(10) Uani d . 1 . . O
O7 0.597(2) 0.166(2) 0.390(2) 0.113(6) Uani d PD 0.50 A 1 O
O8 0.614(2) 0.133(2) 0.629(4) 0.123(3) Uani d PD 0.50 A 1 O
O9 0.5310(5) 0.141(2) 0.549(6) 0.096(5) Uani d PD 0.50 A 1 O
O7' 0.590(2) 0.130(2) 0.384(2) 0.113(6) Uani d PD 0.50 A 2 O
O8' 0.6180(10) 0.141(2) 0.620(4) 0.123(3) Uani d PD 0.50 A 2 O
O9' 0.5338(6) 0.170(2) 0.565(6) 0.096(5) Uani d PD 0.50 A 2 O
O10 0.7116(7) 0.311(2) 0.084(4) 0.125(5) Uani d PD 0.50 B 3 O
O11 0.7814(9) 0.217(2) 0.059(4) 0.126(6) Uani d PD 0.50 B 3 O
O12 0.7240(10) 0.232(2) -0.1290(10) 0.168(9) Uani d PD 0.50 B 3 O
O10' 0.6980(6) 0.293(2) 0.059(3) 0.125(5) Uani d PD 0.50 B 4 O
O11' 0.7710(10) 0.208(2) 0.092(3) 0.126(6) Uani d PD 0.50 B 4 O
O12' 0.7490(10) 0.259(2) -0.1360(10) 0.168(9) Uani d PD 0.50 B 4 O
N1 0.7878(2) 0.4128(3) 0.4930(6) 0.0430(10) Uani d D 1 . . N
N2 0.7033(2) 0.2634(4) 0.4288(7) 0.067(2) Uani d D 1 . . N
N3 0.7110(2) 0.5341(4) 0.3102(6) 0.0590(10) Uani d D 1 . . N
N4 0.7134(3) 0.4629(5) 0.7493(6) 0.073(2) Uani d D 1 . . N
N5 0.5718(2) 0.4694(4) 0.5371(7) 0.054(2) Uani d . 1 . . N
N6 0.5351(2) 0.8194(3) 0.5264(7) 0.0480(10) Uani d D 1 . . N
N7 0.5320(3) 0.6666(5) 0.2913(7) 0.070(2) Uani d D 1 . . N
N8 0.4179(2) 0.7930(5) 0.4670(10) 0.110(4) Uani d D 1 . . N
N9 0.5109(3) 0.6730(5) 0.7690(6) 0.071(2) Uani d D 1 . . N
N10 0.3952(2) 0.5111(3) 0.5200(10) 0.0490(10) Uani d . 1 . . N
N11 0.5807(2) 0.1465(2) 0.5229(8) 0.079(2) Uani d D 1 . . N
N12 0.7391(2) 0.2537(3) 0.0052(7) 0.083(2) Uani d D 1 . . N
C1 0.7593(2) 0.2359(4) 0.4764(9) 0.062(2) Uani d D 1 . . C
C2 0.8003(2) 0.3136(4) 0.4301(8) 0.055(2) Uani d D 1 . . C
C3 0.7662(3) 0.5107(7) 0.2532(8) 0.061(2) Uani d D 1 . . C
C4 0.8055(2) 0.4934(5) 0.3869(7) 0.055(2) Uani d D 1 . . C
C5 0.7709(3) 0.4949(6) 0.7493(8) 0.066(3) Uani d D 1 . . C
C6 0.8068(3) 0.4250(5) 0.6574(7) 0.059(2) Uani d D 1 . . C
C7 0.5702(3) 0.7479(6) 0.2752(8) 0.066(2) Uani d D 1 . . C
C8 0.5815(3) 0.8025(7) 0.4209(9) 0.097(3) Uani d D 1 . . C
C9 0.4415(2) 0.8896(4) 0.5020(10) 0.083(2) Uani d D 1 . . C
C10 0.5001(3) 0.8979(5) 0.463(2) 0.136(6) Uani d D 1 . . C
C11 0.5569(3) 0.7411(6) 0.7859(9) 0.066(2) Uani d D 1 . . C
C12 0.5528(4) 0.8321(6) 0.6873(8) 0.089(3) Uani d D 1 . . C
H2n1 0.6787 0.2226 0.4757 0.081 Uiso calc R 1 . . H
H2n2 0.6997 0.2568 0.3234 0.081 Uiso calc R 1 . . H
H3n1 0.6867 0.5309 0.2297 0.071 Uiso calc R 1 . . H
H3n2 0.7104 0.5966 0.3495 0.071 Uiso calc R 1 . . H
H4n1 0.6919 0.5123 0.7873 0.087 Uiso calc R 1 . . H
H4n2 0.7094 0.4091 0.8124 0.087 Uiso calc R 1 . . H
H7n1 0.5511 0.6089 0.2875 0.084 Uiso calc R 1 . . H
H7n2 0.5090 0.6674 0.2076 0.084 Uiso calc R 1 . . H
H8n1 0.4075 0.7911 0.3648 0.132 Uiso calc R 1 . . H
H8n2 0.3875 0.7838 0.5267 0.132 Uiso calc R 1 . . H
H9n1 0.4832 0.6926 0.8328 0.086 Uiso calc R 1 . . H
H9n2 0.5215 0.6113 0.7994 0.086 Uiso calc R 1 . . H
H1a 0.7692 0.1727 0.4274 0.075 Uiso calc R 1 . . H
H1b 0.7604 0.2268 0.5901 0.075 Uiso calc R 1 . . H
H2a 0.8366 0.2934 0.4669 0.066 Uiso calc R 1 . . H
H2b 0.8017 0.3175 0.3157 0.066 Uiso calc R 1 . . H
H3a 0.7796 0.5656 0.1887 0.074 Uiso calc R 1 . . H
H3b 0.7647 0.4513 0.1875 0.074 Uiso calc R 1 . . H
H4a 0.8416 0.4770 0.3443 0.066 Uiso calc R 1 . . H
H4b 0.8092 0.5547 0.4472 0.066 Uiso calc R 1 . . H
H5a 0.7842 0.4984 0.8573 0.080 Uiso calc R 1 . . H
H5b 0.7735 0.5613 0.7038 0.080 Uiso calc R 1 . . H
H6a 0.8444 0.4502 0.6571 0.071 Uiso calc R 1 . . H
H6b 0.8070 0.3601 0.7090 0.071 Uiso calc R 1 . . H
H7a 0.5557 0.7945 0.1976 0.080 Uiso calc R 1 . . H
H7b 0.6048 0.7219 0.2344 0.080 Uiso calc R 1 . . H
H8a 0.6097 0.7662 0.4789 0.116 Uiso calc R 1 . . H
H8b 0.5970 0.8671 0.3928 0.116 Uiso calc R 1 . . H
H9a 0.4367 0.9034 0.6134 0.099 Uiso calc R 1 . . H
H9b 0.4213 0.9403 0.4434 0.099 Uiso calc R 1 . . H
H10a 0.5039 0.8982 0.3488 0.163 Uiso calc R 1 . . H
H10b 0.5136 0.9617 0.5016 0.163 Uiso calc R 1 . . H
H11a 0.5907 0.7060 0.7587 0.079 Uiso calc R 1 . . H
H11b 0.5597 0.7610 0.8958 0.079 Uiso calc R 1 . . H
H12a 0.5273 0.8778 0.7385 0.107 Uiso calc R 1 . . H
H12b 0.5888 0.8641 0.6860 0.107 Uiso calc R 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
Cd1 0.0321(2) 0.0566(2) 0.0617(2) 0.0034(2) 0.0059(3) 0.0010(4)
Cd2 0.0360(2) 0.0551(2) 0.0465(2) -0.0107(2) 0.0002(3) -0.0003(3)
O1 0.047(2) 0.051(2) 0.121(4) 0.008(2) 0.003(4) -0.014(3)
O2 0.0400(10) 0.064(2) 0.079(4) -0.008(2) -0.005(3) 0.011(3)
O3 0.030(2) 0.064(2) 0.100(5) 0.006(2) 0.001(2) 0.002(3)
O4 0.056(3) 0.090(5) 0.055(3) -0.014(3) -0.005(2) -0.005(3)
O5 0.060(3) 0.082(4) 0.060(3) -0.025(3) 0.002(2) 0.016(3)
O6 0.059(2) 0.070(2) 0.075(3) -0.026(2) 0.002(4) 0.000(4)
O7 0.110(10) 0.15(2) 0.083(5) -0.060(10) 0.021(5) -0.039(6)
O8 0.086(6) 0.168(8) 0.115(6) 0.009(5) -0.015(5) 0.046(5)
O9 0.074(4) 0.07(2) 0.140(10) -0.026(4) 0.010(5) -0.010(10)
O7' 0.110(10) 0.15(2) 0.083(5) -0.060(10) 0.021(5) -0.039(6)
O8' 0.086(6) 0.168(8) 0.115(6) 0.009(5) -0.015(5) 0.046(5)
O9' 0.074(4) 0.07(2) 0.140(10) -0.026(4) 0.010(5) -0.010(10)
O10 0.084(8) 0.180(10) 0.120(10) -0.003(9) -0.034(8) -0.080(6)
O11 0.114(8) 0.149(8) 0.120(10) 0.013(7) -0.008(9) -0.008(6)
O12 0.34(3) 0.09(2) 0.081(6) 0.01(2) 0.028(8) 0.013(6)
O10' 0.084(8) 0.180(10) 0.120(10) -0.003(9) -0.034(8) -0.080(6)
O11' 0.114(8) 0.149(8) 0.120(10) 0.013(7) -0.008(9) -0.008(6)
O12' 0.34(3) 0.09(2) 0.081(6) 0.01(2) 0.028(8) 0.013(6)
N1 0.034(2) 0.047(2) 0.046(3) 0.006(2) 0.002(3) 0.001(3)
N2 0.053(3) 0.059(3) 0.090(4) -0.013(3) 0.016(3) -0.014(3)
N3 0.051(3) 0.064(4) 0.062(3) 0.001(3) -0.015(3) 0.007(3)
N4 0.081(4) 0.093(5) 0.045(3) 0.040(4) 0.012(3) -0.004(3)
N5 0.040(3) 0.063(3) 0.058(4) 0.005(2) 0.002(3) -0.001(3)
N6 0.038(2) 0.045(2) 0.061(3) -0.005(2) -0.004(4) 0.003(3)
N7 0.081(5) 0.081(5) 0.049(3) -0.021(4) 0.014(3) -0.015(3)
N8 0.046(3) 0.109(5) 0.180(10) 0.012(3) 0.001(5) 0.044(6)
N9 0.089(5) 0.088(5) 0.037(3) -0.037(4) 0.000(3) -0.004(3)
N10 0.028(2) 0.060(3) 0.059(3) -0.006(2) -0.006(4) 0.004(5)
N11 0.066(4) 0.083(4) 0.086(5) -0.024(3) 0.010(6) 0.014(5)
N12 0.128(6) 0.069(4) 0.052(4) -0.003(4) -0.007(6) -0.014(5)
C1 0.065(4) 0.049(3) 0.072(6) 0.008(3) 0.012(4) -0.008(4)
C2 0.044(3) 0.060(4) 0.061(4) 0.010(3) 0.007(3) -0.004(3)
C3 0.057(5) 0.075(6) 0.052(4) -0.013(4) 0.003(4) 0.022(4)
C4 0.034(3) 0.059(4) 0.071(4) -0.007(3) 0.006(3) 0.009(3)
C5 0.085(7) 0.067(6) 0.047(4) 0.013(5) -0.014(4) -0.007(4)
C6 0.056(4) 0.059(4) 0.063(4) 0.005(4) -0.009(3) -0.004(4)
C7 0.052(4) 0.070(5) 0.077(5) -0.004(4) 0.029(4) -0.002(5)
C8 0.084(6) 0.113(7) 0.094(6) -0.054(5) 0.034(5) -0.017(6)
C9 0.081(5) 0.082(5) 0.085(5) 0.036(4) -0.011(7) 0.007(7)
C10 0.088(6) 0.049(4) 0.272(19) 0.002(4) 0.001(9) 0.023(8)
C11 0.058(5) 0.076(6) 0.064(5) -0.012(4) -0.005(4) -0.004(4)
C12 0.104(7) 0.100(7) 0.065(5) -0.069(5) -0.023(5) 0.000(5)
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
Cd1 N1 . 2.447(4) yes
Cd1 N2 . 2.263(5) yes
Cd1 N3 . 2.257(5) yes
Cd1 N4 . 2.268(6) yes
Cd1 O1 . 2.407(4) yes
Cd1 O2 . 2.534(4) yes
Cd2 N6 . 2.442(4) yes
Cd2 N7 . 2.280(6) yes
Cd2 N8 . 2.294(6) yes
Cd2 N9 . 2.274(6) yes
Cd2 O3 . 2.654(4) yes
Cd2 O4 . 2.593(5) yes
Cd2 O5 . 2.426(5) yes
O1 N5 . 1.246(6) no
O2 N5 . 1.244(5) no
O3 N5 . 1.247(5) no
O4 N10 . 1.238(8) no
O5 N10 . 1.248(8) no
O6 N10 . 1.234(5) no
O7 N11 . 1.221(7) no
O8 N11 . 1.217(7) no
O9 N11 . 1.224(7) no
O7' N11 . 1.218(7) no
O8' N11 . 1.218(7) no
O9' N11 . 1.226(7) no
O10 N12 . 1.215(7) no
O11 N12 . 1.221(7) no
O12 N12 . 1.225(7) no
O10' N12 . 1.213(7) no
O11' N12 . 1.223(7) no
O12' N12 . 1.223(7) no
N1 C2 . 1.460(5) no
N1 C4 . 1.467(6) no
N1 C6 . 1.474(6) no
N2 C1 . 1.459(6) no
N3 C3 . 1.453(6) no
N4 C5 . 1.455(6) no
N6 C12 . 1.438(6) no
N6 C10 . 1.450(6) no
N6 C8 . 1.452(6) no
N7 C7 . 1.433(6) no
N8 C9 . 1.443(6) no
N9 C11 . 1.444(6) no
C1 C2 . 1.488(6) no
C3 C4 . 1.495(6) no
C5 C6 . 1.492(6) no
C7 C8 . 1.459(7) no
C9 C10 . 1.457(7) no
C11 C12 . 1.478(7) no
N2 H2n1 . 0.90 no
N2 H2n2 . 0.90 no
N3 H3n1 . 0.90 no
N3 H3n2 . 0.90 no
N4 H4n1 . 0.90 no
N4 H4n2 . 0.90 no
N7 H7n1 . 0.90 no
N7 H7n2 . 0.90 no
N8 H8n1 . 0.90 no
N8 H8n2 . 0.90 no
N9 H9n1 . 0.90 no
N9 H9n2 . 0.90 no
C1 H1a . 0.97 no
C1 H1b . 0.97 no
C2 H2a . 0.97 no
C2 H2b . 0.97 no
C3 H3a . 0.97 no
C3 H3b . 0.97 no
C4 H4a . 0.97 no
C4 H4b . 0.97 no
C5 H5a . 0.97 no
C5 H5b . 0.97 no
C6 H6a . 0.97 no
C6 H6b . 0.97 no
C7 H7a . 0.97 no
C7 H7b . 0.97 no
C8 H8a . 0.97 no
C8 H8b . 0.97 no
C9 H9a . 0.97 no
C9 H9b . 0.97 no
C10 H10a . 0.97 no
C10 H10b . 0.97 no
C11 H11a . 0.97 no
C11 H11b . 0.97 no
C12 H12a . 0.97 no
C12 H12b . 0.97 no