#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011530.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # 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_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e489 _journal_page_last e490 _journal_paper_doi 10.1107/S0108270100013044 _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 _chemical_name_systematic ; Tetraaqua(5-fluoro-uracil-1-acetato-O)-copper (II) tetrahydrate ; _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_reflns_used 150 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 16.94 _cell_measurement_theta_min 16.06 _cell_volume 1107.3(3) _computing_cell_refinement CAD-4/PC _computing_data_collection 'CAD-4/PC (Enraf-Nonius, 1989)' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1989)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .999 _diffrn_measured_fraction_theta_max .999 _diffrn_measurement_device_type 'Enraf-nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0 _diffrn_reflns_av_sigmaI/netI .028 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1941 _diffrn_reflns_theta_full 24.96 _diffrn_reflns_theta_max 24.96 _diffrn_reflns_theta_min 2.45 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 400 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.090 _exptl_absorpt_correction_T_max .897 _exptl_absorpt_correction_T_min .851 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(TEXSAN; Molecular Structure Corporation, 1989)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.745 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 598 _exptl_crystal_size_max .30 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .10 _refine_diff_density_max .29 _refine_diff_density_min -.34 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 160 _refine_ls_number_reflns 1941 _refine_ls_number_restraints 34 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all .021 _refine_ls_R_factor_gt .020 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.4440P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .056 _reflns_number_gt 1838 _reflns_number_total 1941 _reflns_threshold_expression I>2\s(I) _cod_data_source_file qa0320.cif _cod_data_source_block I _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 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). '_geom_angle_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 (29 times). '_geom_torsion_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 (26 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2011530 _cod_database_fobs_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_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 Cu O2 . 3_655 180.00(4) y O2 Cu O3 . 3_655 90.35(5) y O2 Cu O3 3_655 3_655 89.65(5) y O2 Cu O3 . . 89.65(5) y O2 Cu O3 3_655 . 90.35(5) y O3 Cu O3 3_655 . 180.00(8) y O2 Cu O1 . . 89.95(5) y O2 Cu O1 3_655 . 90.05(5) y O3 Cu O1 3_655 . 96.58(4) y O3 Cu O1 . . 83.42(4) y Cu O1 H1A . . 101.8(19) ? Cu O1 H1B . . 127(2) ? H1A O1 H1B . . 109(2) ? Cu O2 H2A . . 115(2) ? Cu O2 H2B . . 109(2) ? H2A O2 H2B . . 104(2) ? C1 O3 Cu . . 126.21(9) y C6 N1 C3 . . 121.16(12) y C6 N1 C2 . . 119.33(12) y C3 N1 C2 . . 119.02(12) y C4 N2 C3 . . 127.30(13) y C4 N2 H2 . . 116.3 ? C3 N2 H2 . . 116.3 ? O4 C1 O3 . . 126.84(13) y O4 C1 C2 . . 116.26(12) y O3 C1 C2 . . 116.90(12) y N1 C2 C1 . . 112.85(11) y N1 C2 H2C . . 109.0 ? C1 C2 H2C . . 109.0 ? N1 C2 H2D . . 109.0 ? C1 C2 H2D . . 109.0 ? H2C C2 H2D . . 107.8 ? O5 C3 N1 . . 123.29(13) y O5 C3 N2 . . 121.89(13) y N1 C3 N2 . . 114.81(12) y O6 C4 N2 . . 121.38(14) y O6 C4 C5 . . 125.38(15) y N2 C4 C5 . . 113.23(14) y C6 C5 F . . 121.79(15) y C6 C5 C4 . . 121.54(14) y F C5 C4 . . 116.67(14) y C5 C6 N1 . . 121.87(14) y C5 C6 H6 . . 119.1 ? N1 C6 H6 . . 119.1 ? H7A O7 H7B . . 104(2) ? H8A O8 H8B . . 103(2) ? 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) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O7 H7A O5 1_555 .732(14) 2.319(18) 2.9228(16) 141(2) O1 H1A O4 3_655 .734(14) 2.075(18) 2.6971(17) 143(3) O1 H1B O6 3_656 .675(14) 2.232(16) 2.8753(17) 160(3) O2 H2A F 2_544 .705(14) 2.59(2) 3.0096(19) 120(2) O2 H2B O7 3_655 .725(14) 2.26(2) 2.7128(17) 121(2) N2 H2 O7 2_555 .86 1.97 2.8300(17) 176 O7 H7A O8 4_666 .732(14) 2.540(17) 3.0402(18) 127.4(19) O7 H7B O4 3_755 .698(14) 1.974(14) 2.6706(16) 176(2) O8 H8A O6 3_656 .718(14) 2.184(19) 2.8350(19) 151(3) O8 H8A O7 4_656 .718(14) 2.65(2) 3.0402(18) 116(2) O8 H8B O1 4_656 .738(14) 2.20(2) 2.783(2) 137(3) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion _geom_torsion_publ_flag O2 Cu O3 C1 . 102.87(13) y O2 Cu O3 C1 3_655 -77.13(13) y O3 Cu O3 C1 3_655 -116.00(10) y O1 Cu O3 C1 . -167.14(12) y Cu O3 C1 O4 . -2.8(2) y Cu O3 C1 C2 . 177.08(9) y C6 N1 C2 C1 . 80.72(16) y C3 N1 C2 C1 . -91.41(15) y O4 C1 C2 N1 . -178.05(13) y O3 C1 C2 N1 . 2.05(18) y C6 N1 C3 O5 . -178.02(14) y C2 N1 C3 O5 . -6.0(2) y C6 N1 C3 N2 . 3.28(19) y C2 N1 C3 N2 . 175.26(11) y C4 N2 C3 O5 . 178.02(15) y C4 N2 C3 N1 . -3.3(2) y C3 N2 C4 O6 . -178.49(15) y C3 N2 C4 C5 . 2.0(2) y O6 C4 C5 C6 . 179.79(17) y N2 C4 C5 C6 . -.7(2) y O6 C4 C5 F . -.1(3) y N2 C4 C5 F . 179.47(15) y F C5 C6 N1 . -179.18(15) y C4 C5 C6 N1 . 1.0(3) y C3 N1 C6 C5 . -2.4(2) y C2 N1 C6 C5 . -174.35(15) y loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168307743