#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011530.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_2011530 loop_ _publ_author_name 'Huang, Jian' 'Li, Yi-Zhi' 'Sun, Gang-Chun' 'Dai, Rong-Bin' 'Li, Qin-Xi' 'Wang, Liu-Fang' 'Xia, Chun-Gu' _publ_section_title ; Tetraaqua(5-fluorouracil-1-acetato-O)copper(II) tetrahydrate ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first e489 _journal_page_last e490 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Cu (C6 H4 F N2 O4)2 (H2 O)4], 4H2 O' _chemical_formula_moiety 'C12 H16 Cu F2 N4 O12, 4H2 O' _chemical_formula_sum 'C12 H24 Cu F2 N4 O16' _chemical_formula_weight 581.89 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 92.470(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.3040(10) _cell_length_b 12.044(2) _cell_length_c 11.082(2) _cell_measurement_temperature 293(2) _cell_volume 1107.3(3) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.745 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2011530 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' 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 Cu .5000 .0000 .0000 .02271(10) Uani d S 1 . . Cu O1 .38908(15) .10354(12) .18221(11) .0403(3) Uani d D 1 . . O H1A .310(2) .122(2) .158(2) .060 Uiso d D 1 . . H H1B .380(3) .083(2) .2383(15) .060 Uiso d D 1 . . H O2 .39173(16) -.13307(11) .04805(12) .0411(3) Uani d D 1 . . O H2A .395(3) -.1775(17) .007(2) .062 Uiso d D 1 . . H H2B .3063(19) -.122(2) .051(2) .062 Uiso d D 1 . . H O3 .67913(12) -.03487(9) .11398(9) .0267(2) Uani d . 1 . . O O4 .85492(13) -.10260(10) -.01351(9) .0349(3) Uani d . 1 . . O O5 .97799(14) .11773(9) .29680(10) .0339(3) Uani d . 1 . . O O6 .67100(17) .03682(10) .61472(11) .0439(3) Uani d . 1 . . O N1 .87716(14) -.05803(10) .30885(10) .0230(3) Uani d . 1 . . N N2 .82678(15) .07368(10) .45618(11) .0264(3) Uani d . 1 . . N H2 .8433 .1392 .4850 .032 Uiso calc R 1 . . H F .62339(16) -.17610(10) .52978(12) .0625(4) Uani d . 1 . . F C1 .81274(16) -.07439(11) .08810(12) .0207(3) Uani d . 1 . . C C2 .93783(17) -.08952(13) .19217(12) .0250(3) Uani d . 1 . . C H2C .9712 -.1667 .1954 .030 Uiso calc R 1 . . H H2D 1.0320 -.0449 .1766 .030 Uiso calc R 1 . . H C3 .89914(17) .04936(12) .34906(12) .0227(3) Uani d . 1 . . C C4 .7316(2) .00494(12) .52158(14) .0291(3) Uani d . 1 . . C C5 .7137(2) -.10399(13) .47033(16) .0339(4) Uani d . 1 . . C C6 .78282(19) -.13151(13) .36918(14) .0301(3) Uani d . 1 . . C H6 .7671 -.2026 .3380 .036 Uiso calc R 1 . . H O7 .87955(14) .21563(10) .06382(10) .0304(2) Uani d D 1 . . O H7A .867(2) .2082(18) .1282(13) .046 Uiso d D 1 . . H H7B .950(2) .1856(17) .0536(19) .046 Uiso d D 1 . . H O8 .37913(18) -.23677(12) .25723(12) .0450(3) Uani d D 1 . . O H8A .343(3) -.1991(19) .298(2) .068 Uiso d D 1 . . H H8B .458(2) -.249(2) .287(2) .068 Uiso d 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 .01960(14) .02279(15) .02554(15) .00225(9) -.00148(10) .00515(9) O1 .0378(7) .0507(8) .0322(6) -.0040(6) .0007(5) .0129(6) O2 .0419(7) .0391(7) .0413(7) -.0105(6) -.0092(6) .0115(5) O3 .0231(5) .0343(6) .0227(5) .0086(4) .0007(4) .0001(4) O4 .0342(6) .0483(7) .0221(5) .0099(5) -.0003(4) -.0069(5) O5 .0437(6) .0303(6) .0286(5) -.0078(5) .0111(5) .0054(5) O6 .0649(8) .0339(6) .0352(7) .0055(6) .0273(6) .0032(5) N1 .0259(6) .0227(6) .0202(6) .0036(5) -.0006(5) .0002(5) N2 .0384(7) .0188(6) .0226(6) -.0014(5) .0062(5) -.0008(5) F .0824(9) .0397(6) .0686(8) -.0246(6) .0396(7) .0015(6) C1 .0256(7) .0158(6) .0207(7) -.0007(5) .0016(5) .0009(5) C2 .0251(7) .0275(8) .0227(7) .0069(6) .0024(6) -.0036(6) C3 .0261(7) .0220(7) .0197(6) .0023(6) -.0016(5) .0018(5) C4 .0333(8) .0273(8) .0270(8) .0008(6) .0047(6) .0062(6) C5 .0383(9) .0233(8) .0411(9) -.0084(6) .0128(7) .0051(7) C6 .0359(8) .0208(7) .0337(8) -.0038(6) .0016(6) -.0008(6) O7 .0341(6) .0312(6) .0262(5) .0029(5) .0058(5) .0059(5) O8 .0581(8) .0416(8) .0358(7) .0087(6) .0069(6) .0045(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 Cu O2 . 1.9241(13) y Cu O2 3_655 1.9241(13) y Cu O3 3_655 1.9551(10) y Cu O3 . 1.9551(10) y Cu O1 . 2.5771(14) y O1 H1A . .734(14) ? O1 H1B . .675(14) ? O2 H2A . .705(14) ? O2 H2B . .725(14) ? O3 C1 . 1.2519(17) y O4 C1 . 1.2409(17) y O5 C3 . 1.2144(18) y O6 C4 . 1.229(2) y N1 C6 . 1.374(2) y N1 C3 . 1.378(2) y N1 C2 . 1.4580(18) y N2 C4 . 1.373(2) y N2 C3 . 1.3847(19) y N2 H2 . .8600 ? F C5 . 1.3391(18) y C1 C2 . 1.5295(19) y C2 H2C . .9700 ? C2 H2D . .9700 ? C4 C5 . 1.435(2) y C5 C6 . 1.323(2) y C6 H6 . .9300 ? O7 H7A . .732(14) ? O7 H7B . .698(14) ? O8 H8A . .718(14) ? O8 H8B . .738(14) ?