#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007191.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_2007191 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 451 _journal_page_last 453 _publ_section_title ; catena-Poly[[(di-2-pyridyl-N-amine)(propionato-O,O')copper(II)]-\m-nitrato-O:O'] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Sujittra Youngme' 'Chaveng Pakawatchai' 'Hoong-Kun Fun' _chemical_formula_moiety 'C13 H14 Cu N4 O5' _chemical_formula_sum 'C13 H14 Cu N4 O5' _chemical_formula_iupac '[Cu(NO3)(C3 H5 O2)(C10 H9 N3)]' _chemical_formula_weight 369.82 _symmetry_cell_setting monoclinic 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' _cell_length_a 12.615(2) _cell_length_b 9.5140(10) _cell_length_c 13.7210(10) _cell_angle_alpha 90.00 _cell_angle_beta 116.580(10) _cell_angle_gamma 90.00 _cell_volume 1472.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.668 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0323 _refine_ls_wR_factor_obs .0876 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cu .23252(2) .24655(3) .45955(2) .04113(12) Uani d . 1 . Cu N1 .3702(2) .4689(2) .3845(2) .0461(5) Uani d . 1 . N N2 .3452(2) .2252(2) .39884(14) .0377(4) Uani d . 1 . N N3 .2122(2) .4487(2) .43063(15) .0373(4) Uani d . 1 . N N4 -.0015(2) .2016(2) .2308(2) .0438(5) Uani d . 1 . N O1 -.0454(2) .2880(2) .2664(2) .0739(6) Uani d . 1 . O O2 -.0464(2) .1694(2) .13201(14) .0712(6) Uani d . 1 . O O3 .0915(2) .1391(2) .2925(2) .0768(6) Uani d . 1 . O O4 .1444(2) .2252(2) .5484(2) .0555(5) Uani d . 1 . O O5 .24595(15) .0557(2) .52834(14) .0515(4) Uani d . 1 . O C1 .3786(2) .0925(3) .3882(2) .0489(6) Uani d . 1 . C C2 .4671(3) .0645(3) .3604(2) .0590(7) Uani d . 1 . C C3 .5261(2) .1738(4) .3426(2) .0596(8) Uani d . 1 . C C4 .4939(2) .3084(4) .3509(2) .0542(6) Uani d . 1 . C C5 .4010(2) .3318(2) .3784(2) .0391(5) Uani d . 1 . C C6 .2826(2) .5278(2) .4044(2) .0373(5) Uani d . 1 . C C7 .2699(2) .6750(3) .3965(2) .0468(6) Uani d . 1 . C C8 .1850(3) .7371(3) .4159(2) .0511(6) Uani d . 1 . C C9 .1099(3) .6557(3) .4410(2) .0530(6) Uani d . 1 . C C10 .1259(2) .5138(3) .4475(2) .0469(6) Uani d . 1 . C C11 .1814(2) .1006(3) .5694(2) .0499(6) Uani d . 1 . C C12 .1494(3) .0096(3) .6420(3) .0765(9) Uani d . 1 . C H12A .1524(3) -.0871(3) .6234(3) .080 Uiso d R 1 . H H12B .0692(3) .0304(3) .6273(3) .080 Uiso d R 1 . H C13 .2233(4) .0268(5) .7539(3) .115(2) Uani d . 1 . C H13A .1984(4) -.0336(5) .7958(3) .080 Uiso d R 1 . H H13B .3032(4) .0042(5) .7686(3) .080 Uiso d R 1 . H H13C .2195(4) .1229(5) .7734(3) .080 Uiso d R 1 . H H1 .339(2) .021(3) .3967(19) .045(7) Uiso d . 1 . H H2 .482(3) -.013(3) .356(2) .065(9) Uiso d . 1 . H H3 .587(3) .172(3) .325(2) .063(8) Uiso d . 1 . H H4 .530(2) .371(3) .342(2) .051(8) Uiso d . 1 . H H7 .318(3) .729(3) .385(2) .060(9) Uiso d . 1 . H H8 .179(2) .824(3) .413(2) .046(7) Uiso d . 1 . H H9 .056(3) .684(4) .457(2) .073(9) Uiso d . 1 . H H10 .078(2) .454(3) .4644(19) .050(7) Uiso d . 1 . H H1N .407(2) .519(3) .3739(19) .038(7) 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 Cu .0509(2) .0323(2) .0490(2) .00699(12) .03025(14) .00465(12) N1 .0474(12) .0400(11) .0625(13) -.0021(9) .0349(11) -.0014(10) N2 .0400(9) .0382(10) .0331(9) .0079(8) .0147(8) -.0011(7) N3 .0414(9) .0332(9) .0399(9) .0056(8) .0205(8) .0022(7) N4 .0455(11) .0443(10) .0450(11) -.0060(9) .0233(10) .0003(9) O1 .0787(15) .0719(13) .0730(14) .0170(12) .0355(12) -.0101(11) O2 .0779(14) .085(2) .0392(10) .0134(12) .0158(10) .0001(10) O3 .0488(11) .095(2) .0616(12) .0164(11) .0028(9) -.0202(11) O4 .0700(12) .0482(11) .0665(11) .0102(8) .0468(10) .0105(8) O5 .0599(10) .0386(9) .0582(10) .0046(8) .0286(9) .0054(7) C1 .058(2) .0427(14) .0463(13) .0113(12) .0241(12) .0005(11) C2 .067(2) .055(2) .0530(15) .0253(15) .0251(13) -.0016(13) C3 .0454(14) .078(2) .057(2) .0185(14) .0248(13) -.0058(14) C4 .0421(13) .066(2) .058(2) .0030(14) .0254(12) -.0033(14) C5 .0353(11) .0449(13) .0338(10) .0031(10) .0124(9) -.0037(9) C6 .0380(11) .0368(11) .0347(11) -.0010(9) .0141(9) -.0034(9) C7 .0500(14) .0360(12) .0536(14) -.0087(11) .0224(12) -.0041(10) C8 .061(2) .0291(13) .061(2) .0030(11) .0257(13) -.0061(11) C9 .057(2) .0442(13) .066(2) .0123(12) .0347(14) -.0010(12) C10 .0519(14) .0428(13) .0565(14) .0074(11) .0337(12) .0057(11) C11 .0579(15) .0433(13) .0472(13) -.0043(12) .0224(12) .0054(11) C12 .093(2) .068(2) .078(2) -.012(2) .046(2) .018(2) C13 .121(3) .158(4) .075(3) -.050(3) .053(2) .016(3) 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 Cu N2 . 1.953(2) yes Cu N3 . 1.958(2) yes Cu O4 . 1.994(2) yes Cu O5 . 2.018(2) yes Cu C11 . 2.342(2) ? Cu O3 . 2.411(2) yes N1 C6 . 1.371(3) ? N1 C5 . 1.374(3) ? N2 C5 . 1.334(3) ? N2 C1 . 1.360(3) ? N3 C6 . 1.331(3) ? N3 C10 . 1.359(3) ? N4 O1 . 1.209(3) yes N4 O3 . 1.248(3) yes N4 O2 . 1.251(2) yes O4 C11 . 1.259(3) ? O5 C11 . 1.255(3) ? C1 C2 . 1.359(4) ? C2 C3 . 1.362(5) ? C3 C4 . 1.364(5) ? C4 C5 . 1.400(3) ? C6 C7 . 1.408(3) ? C7 C8 . 1.350(4) ? C8 C9 . 1.381(4) ? C9 C10 . 1.362(3) ? C11 C12 . 1.505(3) ? C12 C13 . 1.404(4) ? _cod_database_code 2007191