#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/75/2227580.hkl $ #------------------------------------------------------------------------------ # # 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_2227580_Fobs loop_ _publ_author_name 'Kang, Xin-Ping' 'An, Zhe' 'Kasimu, Rena' _publ_section_title ; Poly[[[[1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylato]cadmium]-\m-benzene-1,4-dicarboxylato] trihydrate] ; _journal_coeditor_code HB5699 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1490 _journal_page_last m1491 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 114.138 _cell_angle_beta 103.430 _cell_angle_gamma 100.295 _cell_length_a 9.7924 _cell_length_b 11.9788 _cell_length_c 13.3981 _exptl_crystal_F_000 690.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file hb5699Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.13 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 11537.20 -1.19 0.79 o 4 0 0 7018.79 7759.23 78.18 o 5 0 0 560.94 546.33 13.02 o 6 0 0 66.96 84.63 7.80 o 7 0 0 201.50 187.38 11.23 o 8 0 0 147.57 153.96 17.94 o 9 0 0 319.46 284.78 23.01 o 10 0 0 375.95 350.18 26.13 o -11 1 0 229.92 239.07 25.21 o -10 1 0 533.82 509.82 28.67 o -9 1 0 564.09 571.66 28.00 o -8 1 0 286.32 313.03 13.76 o -7 1 0 63.04 32.77 7.46 o -6 1 0 117.91 127.33 12.51 o -4 1 0 8115.47 7616.99 107.11 o -3 1 0 5436.80 5669.45 80.28 o -2 1 0 26.89 13.17 3.36 o -1 1 0 8341.56 9229.85 124.25 o 0 1 0 4734.19 7356.78 100.73 o 1 1 0 157.01 490.09 7.62 o 2 1 0 20443.26 23600.82 220.81 o 3 1 0 68.06 84.34 5.32 o 4 1 0 10576.92 11154.49 110.34 o 5 1 0 6991.60 7455.04 78.58 o 6 1 0 525.60 610.76 16.08 o 7 1 0 51.10 39.73 8.63 o 8 1 0 826.32 858.89 32.95 o 9 1 0 544.15 552.93 29.71 o 10 1 0 360.40 377.60 27.84 o -11 2 0 252.30 259.99 24.70 o -10 2 0 484.35 487.57 27.21 o -9 2 0 1170.92 1135.10 35.81 o -7 2 0 1.75 2.47 9.38 o -6 2 0 4176.10 4168.74 48.39 o -5 2 0 3701.46 3123.43 52.41 o -4 2 0 1158.97 1272.65 39.03 o -3 2 0 34.04 12.73 3.80 o -2 2 0 1286.06 686.78 17.43 o -1 2 0 5005.24 4383.79 62.82 o 0 2 0 12019.25 12459.94 166.79 o 1 2 0 654.12 1044.70 14.83 o 2 2 0 33.24 10.91 3.92 o 3 2 0 382.67 296.43 9.72 o 4 2 0 3128.73 2771.73 36.11 o 5 2 0 2252.98 2135.99 30.56 o 6 2 0 1265.02 1196.07 23.17 o 7 2 0 1031.51 1041.07 35.43 o 8 2 0 560.01 561.06 28.95 o 9 2 0 1100.08 994.15 39.14 o 10 2 0 617.67 649.59 35.65 o -11 3 0 128.27 201.45 23.08 o -10 3 0 929.29 973.10 35.55 o -9 3 0 1500.38 1511.81 23.33 o -8 3 0 38.41 49.38 7.04 o -7 3 0 180.86 239.83 10.00 o -6 3 0 5175.17 4584.83 53.44 o -5 3 0 3869.47 3423.05 104.41 o -4 3 0 2952.49 2858.83 34.39 o -3 3 0 61.18 58.40 10.51 o -2 3 0 811.15 707.49 12.90 o -1 3 0 9631.82 8775.80 122.00 o 1 3 0 5698.97 5916.29 60.89 o 2 3 0 809.72 916.81 15.99 o 3 3 0 614.96 587.24 14.03 o 4 3 0 1756.24 1747.76 26.73 o 5 3 0 1096.49 1100.63 22.14 o 6 3 0 1499.33 1550.55 29.05 o 7 3 0 0.37 2.79 13.14 o 8 3 0 383.59 380.62 26.57 o 9 3 0 312.67 314.91 27.08 o -11 4 0 406.80 407.03 27.11 o -10 4 0 432.49 446.05 26.48 o -9 4 0 598.69 607.60 18.88 o -8 4 0 236.23 242.52 13.26 o -7 4 0 9.85 10.41 6.23 o -6 4 0 3539.81 3395.44 45.41 o -5 4 0 1379.08 1331.54 21.98 o -4 4 0 5824.57 5602.13 68.08 o -3 4 0 1247.89 1293.36 20.09 o -2 4 0 592.08 630.54 13.55 o -1 4 0 13304.36 13872.21 156.20 o 1 4 0 365.95 571.76 26.68 o 2 4 0 875.66 978.44 36.87 o 3 4 0 124.18 121.56 8.50 o 4 4 0 1169.62 1077.92 21.78 o 5 4 0 2287.64 2159.03 33.89 o 6 4 0 3.21 12.93 9.19 o 7 4 0 13.25 -2.73 13.62 o 8 4 0 251.21 312.53 26.60 o 9 4 0 440.04 451.35 31.81 o -10 5 0 510.15 538.80 28.03 o -9 5 0 698.34 662.38 28.41 o -8 5 0 0.52 -1.03 7.52 o -7 5 0 31.72 43.29 8.27 o -6 5 0 977.08 1050.37 21.56 o -5 5 0 2345.61 2240.05 31.83 o -4 5 0 5346.06 5343.31 127.49 o -3 5 0 29.02 75.21 10.46 o -2 5 0 4725.34 4719.41 50.58 o -1 5 0 7925.38 7998.99 81.52 o 0 5 0 2868.92 2868.77 51.97 o 1 5 0 353.80 317.94 11.38 o 2 5 0 221.82 283.09 12.27 o 3 5 0 1415.63 1362.32 24.86 o 4 5 0 1404.90 1420.29 26.87 o 5 5 0 689.27 747.60 22.21 o 6 5 0 291.19 364.78 24.98 o 7 5 0 0.19 -13.40 12.73 o 8 5 0 364.52 379.70 29.87 o -10 6 0 506.83 519.07 19.50 o -9 6 0 391.49 386.37 16.76 o -8 6 0 162.08 182.38 24.79 o -7 6 0 1058.17 1076.18 23.50 o -6 6 0 1355.78 1438.94 26.53 o -5 6 0 1573.93 1432.92 25.68 o -4 6 0 1654.93 1727.89 28.05 o -3 6 0 123.11 116.62 8.85 o -2 6 0 1114.24 1155.28 18.76 o -1 6 0 3573.97 3689.63 49.84 o 0 6 0 2229.58 2431.01 48.66 o 1 6 0 1768.98 1800.81 28.16 o 2 6 0 170.68 208.73 13.60 o 3 6 0 900.10 938.01 22.21 o 4 6 0 1591.13 1555.91 29.51 o 5 6 0 695.64 704.21 21.14 o 6 6 0 15.91 -18.52 12.35 o 7 6 0 4.14 13.62 16.35 o -10 7 0 229.28 278.34 21.87 o -9 7 0 418.86 427.78 17.86 o -8 7 0 15.85 16.00 8.45 o -7 7 0 1081.46 1081.31 24.55 o -6 7 0 877.59 949.41 43.05 o -5 7 0 1196.92 1121.53 24.31 o -4 7 0 449.56 425.67 15.67 o -3 7 0 362.78 387.13 20.63 o -2 7 0 190.18 194.22 10.44 o -1 7 0 1085.48 1125.31 21.21 o 0 7 0 2896.59 2717.52 116.61 o 1 7 0 488.08 523.73 22.94 o 2 7 0 336.84 390.44 16.26 o 3 7 0 842.08 910.57 24.70 o 4 7 0 1167.86 1113.33 26.27 o 5 7 0 513.56 586.36 30.60 o 6 7 0 160.69 152.37 22.00 o 7 7 0 25.38 18.38 17.97 o -10 8 0 795.03 775.87 34.35 o -9 8 0 11.88 19.49 12.63 o -8 8 0 945.41 940.38 26.00 o -7 8 0 1873.23 1884.89 34.20 o -6 8 0 151.35 200.25 13.63 o -5 8 0 219.42 183.66 12.93 o -4 8 0 1324.01 1281.69 37.20 o -3 8 0 9.34 12.09 10.57 o -2 8 0 1066.89 993.83 32.63 o -1 8 0 2767.97 2901.57 39.97 o 0 8 0 1373.95 1376.26 34.11 o 1 8 0 23.64 21.45 8.77 o 2 8 0 21.12 29.46 9.41 o 3 8 0 461.40 507.74 19.28 o 4 8 0 1629.83 1736.26 34.62 o 5 8 0 422.20 449.70 29.40 o 6 8 0 128.72 128.95 22.54 o -10 9 0 475.01 485.76 29.40 o -9 9 0 142.09 153.30 19.49 o -8 9 0 3.23 7.33 11.06 o -7 9 0 1271.55 1291.00 28.79 o -6 9 0 2753.72 2690.20 43.28 o -5 9 0 3360.66 3376.18 70.79 o -4 9 0 971.31 1006.78 35.11 o -3 9 0 4613.60 4774.70 88.60 o -2 9 0 2.99 2.16 12.00 o -1 9 0 120.52 115.71 16.76 o 0 9 0 350.34 363.21 56.63 o 1 9 0 444.65 506.17 38.68 o 2 9 0 22.98 14.42 9.34 o 3 9 0 924.43 925.08 25.45 o 4 9 0 1079.79 1082.81 41.27 o 5 9 0 340.91 308.84 28.22 o -9 10 0 97.13 125.96 18.51 o -8 10 0 189.94 189.17 20.54 o -7 10 0 665.67 689.79 23.06 o -6 10 0 706.87 695.91 31.46 o -5 10 0 992.75 1018.97 36.82 o -4 10 0 297.76 283.13 22.38 o -3 10 0 2.64 8.16 12.60 o -2 10 0 3488.94 3404.15 72.09 o -1 10 0 4252.60 4050.44 81.04 o 0 10 0 486.92 578.36 29.59 o 1 10 0 745.98 849.71 34.73 o 2 10 0 708.22 815.41 62.19 o 3 10 0 307.19 308.89 18.38 o 4 10 0 63.78 59.58 19.40 o -8 11 0 45.33 38.19 14.06 o -7 11 0 454.07 457.22 27.90 o -6 11 0 751.76 741.21 33.97 o -5 11 0 781.82 771.49 33.90 o -4 11 0 72.91 95.68 17.43 o -3 11 0 238.87 273.93 23.30 o -2 11 0 1128.52 1040.50 38.38 o -1 11 0 947.77 986.72 37.59 o 0 11 0 699.70 756.79 34.32 o 1 11 0 16.97 19.43 15.08 o 2 11 0 182.04 152.85 21.27 o -7 12 0 483.86 473.66 29.78 o -6 12 0 348.07 324.34 25.43 o -5 12 0 262.62 301.00 25.43 o -4 12 0 65.48 90.66 17.90 o -3 12 0 205.70 233.83 23.17 o -2 12 0 526.04 539.76 30.19 o -1 12 0 496.83 507.19 30.13 o 0 12 0 680.47 656.61 33.94 o 1 -13 1 252.00 213.58 24.13 o 2 -13 1 94.12 131.07 20.60 o 3 -13 1 153.18 176.18 22.89 o 4 -13 1 896.35 874.69 39.33 o 5 -13 1 304.14 333.32 25.87 o -1 -12 1 521.02 577.18 32.51 o 0 -12 1 894.18 821.49 36.76 o 1 -12 1 251.29 277.89 24.28 o 2 -12 1 5.45 13.94 14.67 o 3 -12 1 248.71 231.83 22.67 o 4 -12 1 698.77 678.67 33.65 o 5 -12 1 738.61 831.01 35.68 o 6 -12 1 262.95 294.12 24.86 o 7 -12 1 8.17 19.49 13.02 o -3 -11 1 132.49 153.64 21.97 o -2 -11 1 530.28 566.61 31.17 o -1 -11 1 923.26 880.60 36.79 o 0 -11 1 1472.42 1356.14 44.57 o 1 -11 1 499.82 467.50 28.09 o 2 -11 1 0.53 0.06 12.35 o 3 -11 1 1129.73 1152.91 40.44 o 4 -11 1 1172.85 1319.76 43.43 o 5 -11 1 1177.48 1094.30 39.27 o 6 -11 1 169.47 191.99 20.44 o 7 -11 1 57.80 45.77 29.63 o 8 -11 1 373.84 349.81 30.57 o -4 -10 1 290.50 332.97 19.40 o -3 -10 1 106.00 103.21 21.44 o -2 -10 1 132.87 214.31 26.06 o -1 -10 1 234.59 261.80 23.27 o 0 -10 1 3157.05 3148.29 69.30 o 1 -10 1 3463.14 3490.62 73.49 o 2 -10 1 0.00 1.52 12.06 o 3 -10 1 2478.61 2464.31 58.28 o 4 -10 1 4688.31 4735.90 91.33 o 5 -10 1 1464.78 1416.20 43.30 o 6 -10 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113.49 145.23 11.46 o -2 -4 1 4241.95 4241.40 48.11 o -1 -4 1 6109.81 5398.27 100.82 o 0 -4 1 2632.66 2863.15 40.35 o 1 -4 1 3857.03 3613.62 41.29 o 2 -4 1 712.78 581.56 12.85 o 3 -4 1 3892.39 4055.18 135.74 o 4 -4 1 9671.95 9406.48 76.82 o 5 -4 1 2581.59 2390.86 25.07 o 6 -4 1 94.58 107.46 6.52 o 7 -4 1 499.26 538.68 12.82 o 8 -4 1 820.26 810.63 31.05 o 9 -4 1 1166.25 1074.15 36.35 o 10 -4 1 175.57 169.71 20.19 o 11 -4 1 17.71 -13.81 15.11 o -9 -3 1 6.90 12.92 15.94 o -8 -3 1 0.30 -6.32 14.00 o -7 -3 1 2572.81 2367.00 36.95 o -6 -3 1 583.35 548.65 17.39 o -5 -3 1 172.77 187.42 10.76 o -4 -3 1 7.06 0.09 5.11 o -3 -3 1 85.07 135.35 7.46 o -2 -3 1 32.29 37.87 7.08 o -1 -3 1 199.10 133.30 11.33 o 0 -3 1 13596.50 17139.65 228.91 o 1 -3 1 742.32 970.02 17.17 o 2 -3 1 762.36 712.82 12.72 o 3 -3 1 3260.19 3556.59 39.90 o 4 -3 1 10655.14 11057.07 111.72 o 5 -3 1 246.82 300.31 10.38 o 6 -3 1 163.18 185.78 10.68 o 7 -3 1 806.20 851.43 35.01 o 8 -3 1 1756.64 1727.95 32.72 o 9 -3 1 1275.81 1173.40 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