#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014358.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_2014358 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2006 _journal_volume 62 _journal_page_first m70 _journal_page_last m73 _publ_section_title ; Cadmium nitrate coordination polymers with substituted pyridazino[4,5-d]pyridazines ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Domasevitch, Konstantin V.' 'Solntsev, Pavlo V.' 'Sieler, Joachim' _chemical_formula_moiety 'C12 H14 Cd N6 O7' _chemical_formula_sum 'C12 H14 Cd N6 O7' _chemical_formula_iupac '[Cd (N O3)2 (C12 H12 N4) (H2 O)]' _chemical_formula_weight 466.69 _symmetry_cell_setting 'Monoclinic' _space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.3240(6) _cell_length_b 13.7493(12) _cell_length_c 15.9016(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.720(2) _cell_angle_gamma 90.00 _cell_volume 1601.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _exptl_crystal_density_diffrn 1.936 _diffrn_ambient_temperature 223(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 0.137861(18) 0.756844(9) 0.297044(8) 0.02741(6) Uani d . 1 . . Cd O1 0.0708(3) 0.88942(17) 0.19183(12) 0.0653(6) Uani d . 1 . . O O2 0.3435(2) 0.87139(13) 0.23819(11) 0.0496(4) Uani d . 1 . . O O3 0.2765(3) 0.99735(14) 0.16287(14) 0.0679(6) Uani d . 1 . . O O4 0.0278(2) 0.65929(13) 0.19025(11) 0.0491(4) Uani d . 1 . . O O5 -0.2048(2) 0.71757(12) 0.25436(11) 0.0453(4) Uani d . 1 . . O O6 -0.2428(3) 0.62394(18) 0.14619(13) 0.0735(6) Uani d . 1 . . O O7 0.4107(2) 0.67710(12) 0.28910(12) 0.0540(5) Uani d . 1 . . O N1 0.0709(2) 0.87605(11) 0.39335(10) 0.0273(3) Uani d . 1 . . N N2 0.2110(2) 0.86991(12) 0.45185(10) 0.0299(3) Uani d . 1 . . N N3 0.0837(2) 0.63115(11) 0.40074(10) 0.0297(3) Uani d . 1 . . N N4 0.2105(2) 0.55803(12) 0.38978(10) 0.0318(3) Uani d . 1 . . N N5 0.2307(3) 0.92121(14) 0.19618(12) 0.0407(4) Uani d . 1 . . N N6 -0.1435(2) 0.66600(14) 0.19607(11) 0.0378(4) Uani d . 1 . . N C1 -0.0626(2) 0.93988(12) 0.39941(11) 0.0248(3) Uani d . 1 . . C C2 -0.0686(2) 1.00334(12) 0.47017(10) 0.0243(3) Uani d . 1 . . C C3 -0.2108(2) 1.07218(13) 0.48243(11) 0.0268(4) Uani d . 1 . . C C4 -0.3637(3) 1.07904(16) 0.41914(12) 0.0344(4) Uani d . 1 . . C H4A -0.3367 1.1296 0.3796 0.041 Uiso d R 1 . . H H4B -0.4746 1.0960 0.4471 0.041 Uiso d R 1 . . H C5 -0.3890(3) 0.98282(17) 0.37189(13) 0.0385(5) Uani d . 1 . . C H5A -0.4786 0.9915 0.3279 0.046 Uiso d R 1 . . H H5B -0.4344 0.9347 0.4101 0.046 Uiso d R 1 . . H C6 -0.2109(3) 0.94614(14) 0.33376(12) 0.0318(4) Uani d . 1 . . C H6A -0.2302 0.8831 0.3092 0.038 Uiso d R 1 . . H H6B -0.1735 0.9897 0.2901 0.038 Uiso d R 1 . . H C7 0.0482(3) 0.37757(13) 0.54395(11) 0.0281(4) Uani d . 1 . . C C8 0.1992(3) 0.47678(14) 0.43262(12) 0.0296(4) Uani d . 1 . . C C9 0.0614(3) 0.46322(13) 0.49393(11) 0.0269(4) Uani d . 1 . . C C10 0.3340(3) 0.39718(16) 0.41759(14) 0.0405(5) Uani d . 1 . . C H10A 0.4475 0.4250 0.3999 0.049 Uiso d R 1 . . H H10B 0.2898 0.3553 0.3735 0.049 Uiso d R 1 . . H C11 0.3645(3) 0.33756(17) 0.49740(15) 0.0436(5) Uani d . 1 . . C H11A 0.4226 0.3778 0.5392 0.052 Uiso d R 1 . . H H11B 0.4447 0.2842 0.4856 0.052 Uiso d R 1 . . H C12 0.1865(3) 0.29816(15) 0.53230(14) 0.0381(5) Uani d . 1 . . C H12A 0.2097 0.2672 0.5855 0.046 Uiso d R 1 . . H H12B 0.1380 0.2501 0.4944 0.046 Uiso d R 1 . . H H1 0.5163 0.6875 0.2714 0.057 Uiso d R 1 . . H H2 0.4027 0.6197 0.3143 0.057 Uiso d 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 0.02906(9) 0.02883(9) 0.02443(9) -0.00138(5) 0.00369(5) -0.00270(5) O1 0.0409(10) 0.1007(16) 0.0541(11) -0.0094(10) -0.0040(8) 0.0224(11) O2 0.0409(9) 0.0488(9) 0.0591(10) 0.0030(7) 0.0016(8) 0.0191(8) O3 0.0746(14) 0.0518(11) 0.0778(13) 0.0082(10) 0.0201(11) 0.0322(10) O4 0.0296(8) 0.0623(11) 0.0556(10) 0.0032(7) -0.0002(7) -0.0209(8) O5 0.0427(9) 0.0451(8) 0.0485(9) 0.0025(7) 0.0098(7) -0.0083(7) O6 0.0484(11) 0.1027(17) 0.0689(13) -0.0167(11) -0.0156(9) -0.0349(12) O7 0.0364(8) 0.0490(10) 0.0770(12) 0.0078(7) 0.0211(8) 0.0271(9) N1 0.0303(8) 0.0275(7) 0.0241(7) -0.0010(6) 0.0014(6) -0.0024(6) N2 0.0294(8) 0.0317(8) 0.0286(8) 0.0031(6) 0.0013(6) -0.0025(6) N3 0.0323(8) 0.0283(8) 0.0287(8) -0.0016(6) 0.0059(6) 0.0025(6) N4 0.0317(8) 0.0318(8) 0.0320(8) 0.0001(6) 0.0094(7) 0.0031(6) N5 0.0410(10) 0.0433(10) 0.0381(9) 0.0048(8) 0.0096(8) 0.0077(8) N6 0.0339(9) 0.0407(10) 0.0388(10) -0.0009(7) -0.0029(8) -0.0060(7) C1 0.0274(9) 0.0247(8) 0.0225(8) -0.0025(7) 0.0024(7) -0.0002(6) C2 0.0258(8) 0.0248(8) 0.0225(8) -0.0017(6) 0.0022(7) 0.0003(6) C3 0.0257(9) 0.0300(9) 0.0249(8) 0.0012(7) 0.0026(7) 0.0005(7) C4 0.0280(9) 0.0447(11) 0.0304(10) 0.0080(8) -0.0014(8) -0.0026(8) C5 0.0286(10) 0.0501(12) 0.0367(11) -0.0028(9) -0.0043(8) -0.0049(9) C6 0.0358(10) 0.0335(10) 0.0260(9) -0.0006(8) -0.0043(8) -0.0038(7) C7 0.0309(9) 0.0273(9) 0.0262(9) -0.0002(7) 0.0047(7) 0.0011(7) C8 0.0309(9) 0.0301(9) 0.0279(9) -0.0008(7) 0.0072(7) 0.0018(7) C9 0.0290(9) 0.0275(8) 0.0242(8) -0.0008(7) 0.0039(7) 0.0011(6) C10 0.0421(12) 0.0368(11) 0.0432(12) 0.0071(9) 0.0202(10) 0.0064(9) C11 0.0394(12) 0.0394(11) 0.0525(13) 0.0089(9) 0.0128(10) 0.0066(10) C12 0.0442(12) 0.0297(10) 0.0408(11) 0.0060(9) 0.0139(9) 0.0072(8) 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 O7 . 2.2841(16) y Cd1 N1 . 2.3003(15) y Cd1 O4 . 2.3017(16) y Cd1 O2 . 2.3792(16) y Cd1 N3 . 2.4249(15) y Cd1 O1 . 2.518(2) y Cd1 O5 . 2.6471(17) y O1 N5 . 1.251(3) y O2 N5 . 1.259(2) y O3 N5 . 1.222(2) y O4 N6 . 1.263(2) y O5 N6 . 1.254(2) y O6 N6 . 1.216(2) y O7 H1 . 0.8393 no O7 H2 . 0.8875 no N1 C1 . 1.318(2) y N1 N2 . 1.379(2) y N2 C3 3_576 1.314(2) y N3 C7 3_566 1.320(2) y N3 N4 . 1.381(2) y N4 C8 . 1.311(2) y C1 C2 . 1.425(2) y C1 C6 . 1.500(3) no C2 C2 3_576 1.376(4) y C2 C3 . 1.423(2) y C3 N2 3_576 1.314(2) no C3 C4 . 1.499(3) no C4 C5 . 1.532(3) no C4 H4A . 0.9600 no C4 H4B . 0.9600 no C5 C6 . 1.531(3) no C5 H5A . 0.9599 no C5 H5B . 0.9599 no C6 H6A . 0.9600 no C6 H6B . 0.9601 no C7 N3 3_566 1.320(2) no C7 C9 . 1.425(2) y C7 C12 . 1.503(3) no C8 C9 . 1.424(2) y C8 C10 . 1.495(3) no C9 C9 3_566 1.369(4) y C10 C11 . 1.525(3) no C10 H10A . 0.9600 no C10 H10B . 0.9599 no C11 C12 . 1.523(3) no C11 H11A . 0.9600 no C11 H11B . 0.9600 no C12 H12A . 0.9600 no C12 H12B . 0.9600 no