#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006101.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_2006101 loop_ _publ_author_name 'Chen, Wei' 'Lim, Meng-chay' _publ_section_title ; Two Isomeric Bis(n-propionamidoalaninato)copper(II) Hydrate Complexes, [Cu(C~6~H~11~N~2~O~3~)~2~].H~2~O ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 539 _journal_page_last 543 _journal_volume 53 _journal_year 1997 _chemical_formula_iupac '[Cu(C~6~H~11~N~2~O~3~)~2~] , H~2~O' _chemical_formula_moiety '[Cu(C~6~H~11~N~2~O~3~)~2~] , H~2~O' _chemical_formula_sum 'C12 H24 Cu N4 O7' _chemical_formula_weight 399.89 _space_group_IT_number 5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.00 _cell_angle_beta 119.52(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 18.357(3) _cell_length_b 5.7887(4) _cell_length_c 17.728(3) _cell_measurement_temperature 300(2) _cell_volume 1639.3(4) _diffrn_ambient_temperature 300(2) _exptl_crystal_density_diffrn 1.620 _refine_ls_R_factor_obs .0338 _refine_ls_wR_factor_obs .0730 _[local]_cod_cif_authors_sg_H-M 'C 2' _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. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2006101 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 .0253(3) .0262(3) .0235(3) .0055(4) .0122(2) .0013(4) O1 .034(2) .030(2) .037(2) .010(2) .010(2) .004(2) O2 .031(2) .032(2) .025(2) .008(2) .010(2) .002(2) O3 .039(2) .046(3) .025(2) .002(3) .006(2) .003(3) O4 .040(2) .033(3) .032(2) .005(2) .009(2) .001(2) O5 .030(2) .023(3) .032(2) .005(2) .013(2) .005(2) O6 .039(2) .040(2) .024(2) .002(3) .000(2) .007(3) N1 .028(2) .018(3) .024(2) .005(2) .012(2) .003(2) N2 .028(3) .044(4) .043(3) .003(3) .008(2) -.001(3) N3 .023(2) .020(2) .022(2) .001(2) .010(2) .001(2) N4 .040(3) .041(3) .035(3) .001(3) .006(2) -.003(3) C1 .036(3) .030(3) .037(3) .003(3) .023(3) .003(3) C2 .030(3) .041(4) .038(3) .015(4) .018(2) .007(4) C3 .025(3) .030(3) .037(3) .001(3) .016(3) .009(3) C4 .039(3) .026(3) .023(3) .000(3) .015(2) -.005(3) C5 .026(3) .026(4) .032(3) -.008(3) .016(2) -.004(3) C6 .050(4) .036(4) .035(3) .000(3) .018(3) -.009(3) C7 .023(3) .034(5) .029(3) .005(2) .013(2) .000(2) C8 .021(2) .028(3) .035(3) .008(4) .009(2) .000(4) C9 .023(3) .030(3) .031(3) -.002(3) .014(2) .005(3) C10 .029(3) .026(3) .022(3) .000(3) .009(2) .000(2) C11 .020(2) .021(4) .031(3) -.001(3) .002(2) .008(3) C12 .035(3) .027(4) .032(3) -.001(3) .013(2) -.007(3) OW .040(3) .029(4) .069(4) .000 .020(3) .000 OW' .031(3) .026(4) .098(5) .000 .024(3) .000 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 .24685(3) .0012 .76316(4) .0249(2) Uani d . 1 . Cu O1 .3517(2) .3132(8) .7679(2) .0370(10) Uani d . 1 . O O2 .1681(2) .0885(7) .6460(2) .0310(10) Uani d . 1 . O O3 .1194(2) -.0190(10) .5096(2) .0410(10) Uani d . 1 . O O4 .1305(2) -.3495(8) .7441(2) .0390(10) Uani d . 1 . O O5 .3317(2) -.0721(7) .8793(2) .0290(10) Uani d . 1 . O O6 .3732(2) -.0010(10) 1.0177(2) .0413(9) Uani d . 1 . O N1 .2922(2) -.2098(8) .7063(3) .0240(10) Uani d . 1 . N N2 .4819(3) .2860(10) .8821(3) .0430(10) Uani d . 1 . N N3 .1911(2) .1745(8) .8198(3) .0220(10) Uani d . 1 . N N4 .0110(3) -.3040(10) .6187(3) .0440(10) Uani d . 1 . N C1 .3585(3) -.1050(10) .6920(4) .0320(10) Uani d . 1 . C C2 .4323(3) -.020(2) .7768(3) .0360(10) Uani d . 1 . C C3 .4186(3) .2060(10) .8087(4) .0310(10) Uani d . 1 . C C4 .2157(3) -.2730(10) .6235(3) .0300(10) Uani d . 1 . C C5 .1644(3) -.0520(10) .5885(3) .027(2) Uani d . 1 . C C6 .2303(4) -.4020(10) .5575(4) .041(2) Uani d . 1 . C C7 .1179(3) .0570(10) .8172(3) .028(2) Uani d . 1 . C C8 .0508(3) -.008(2) .7264(3) .0290(10) Uani d . 1 . C C9 .0675(3) -.2350(10) .6966(3) .0280(10) Uani d . 1 . C C10 .2576(3) .2130(10) .9123(3) .0270(10) Uani d . 1 . C C11 .3258(3) .0290(10) .9398(3) .0290(10) Uani d . 1 . C C12 .2953(3) .4500(10) .9223(3) .033(2) Uani d . 1 . C OW .0000 -.6770(10) .5000 .049(2) Uani d S 1 . O OW' .5000 .6780(10) 1.0000 .055(2) Uani d S 1 . O H1A .3094 -.3500 .7312 .050 Uiso d . 1 . H H1B .3890 -.1834 .6658 .050 Uiso d . 1 . H H1C .3387 .0132 .6524 .050 Uiso d . 1 . H H2A .5293 .1941 .9132 .050 Uiso d . 1 . H H2B .4689 .4034 .9103 .050 Uiso d . 1 . H H2C .4489 -.1234 .8247 .050 Uiso d . 1 . H H2D .4788 .0038 .7633 .050 Uiso d . 1 . H H3 .1784 .3366 .7900 .050 Uiso d . 1 . H H4A -.0415 -.2108 .5911 .050 Uiso d . 1 . H H4B .0096 -.4318 .5842 .050 Uiso d . 1 . H H4C .1793 -.3433 .6401 .050 Uiso d . 1 . H H6A .1800 -.4990 .5112 .050 Uiso d . 1 . H H6B .2684 -.5264 .5807 .050 Uiso d . 1 . H H6C .2593 -.2941 .5288 .050 Uiso d . 1 . H H7A .1388 -.0635 .8606 .050 Uiso d . 1 . H H7B .0986 .1786 .8430 .050 Uiso d . 1 . H H8A .0387 .0988 .6885 .050 Uiso d . 1 . H H8B -.0018 .0003 .7224 .050 Uiso d . 1 . H H10 .2186 .1686 .9494 .050 Uiso d . 1 . H H12A .3200 .5051 .8864 .050 Uiso d . 1 . H H12B .3382 .4861 .9843 .050 Uiso d . 1 . H H12C .2400 .5449 .9011 .050 Uiso d . 1 . H H .0507 -.7586 .4988 .050 Uiso d . 1 . H H' .5408 .7686 1.0098 .050 Uiso d . 1 . H 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 O5 . 1.920(4) y Cu O2 . 1.923(4) y Cu N1 . 2.006(4) y Cu N3 . 2.019(4) y Cu O1 . 2.610(4) y Cu O4 . 2.843(5) y O1 C3 . 1.242(7) y O2 C5 . 1.281(6) y O3 C5 . 1.239(6) y O4 C9 . 1.237(6) y O5 C11 . 1.272(7) y O6 C11 . 1.230(6) y N1 C1 . 1.491(7) y N1 C4 . 1.493(6) y N2 C3 . 1.328(7) y N3 C7 . 1.487(7) y N3 C10 . 1.501(6) y N4 C9 . 1.317(7) y C1 C2 . 1.526(8) y C2 C3 . 1.494(11) y C4 C6 . 1.519(8) y C4 C5 . 1.525(8) y C7 C8 . 1.514(7) y C8 C9 . 1.503(10) y C10 C12 . 1.507(8) y C10 C11 . 1.528(8) y