#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212639.hkl $ #------------------------------------------------------------------------------ # # 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_2212639_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; Redetermination of rhodanine at 173 K ; _journal_coeditor_code LH2312 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1363 _journal_page_last o1364 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.031 _cell_angle_gamma 90.000 _cell_length_a 7.1876 _cell_length_b 7.5574 _cell_length_c 9.9110 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file lh2312Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.81 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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' 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 0 128.39 111.90 0.99 o 4 0 0 88.65 107.87 1.60 o 6 0 0 1982.64 1940.07 23.93 o 8 0 0 142.46 140.42 2.36 o 1 1 0 233.68 246.73 1.45 o 2 1 0 149.41 155.19 0.94 o 3 1 0 6762.92 6957.94 47.01 o 4 1 0 562.36 573.61 4.74 o 5 1 0 30.76 30.94 0.58 o 6 1 0 120.91 118.10 1.39 o 7 1 0 161.05 154.69 1.72 o 8 1 0 8.65 7.27 0.61 o 9 1 0 256.63 285.30 5.33 o 0 2 0 4750.33 4573.09 100.52 o 1 2 0 1500.90 1587.71 11.02 o 2 2 0 62.49 87.73 0.71 o 3 2 0 125.60 130.97 0.99 o 4 2 0 467.94 497.05 3.64 o 5 2 0 100.60 104.82 1.17 o 6 2 0 1682.28 1679.78 14.70 o 7 2 0 132.69 122.94 1.84 o 8 2 0 77.00 75.50 1.36 o 1 3 0 478.46 493.34 3.60 o 2 3 0 121.97 104.01 0.78 o 3 3 0 5331.99 5344.92 36.26 o 4 3 0 363.07 357.54 2.83 o 5 3 0 156.29 155.23 2.03 o 6 3 0 13.30 12.69 0.51 o 7 3 0 25.39 25.47 0.72 o 8 3 0 27.48 25.90 0.94 o 0 4 0 3186.25 3212.99 71.47 o 1 4 0 1966.38 2066.12 20.15 o 2 4 0 52.15 58.53 0.59 o 3 4 0 48.12 42.14 0.41 o 4 4 0 273.34 279.94 2.01 o 5 4 0 21.00 19.77 0.46 o 6 4 0 571.77 587.56 7.64 o 7 4 0 1232.97 1220.24 15.41 o 8 4 0 179.14 179.62 2.91 o 1 5 0 11.25 17.95 0.33 o 2 5 0 328.05 329.92 2.59 o 3 5 0 624.61 625.49 4.55 o 4 5 0 2364.94 2383.25 25.50 o 5 5 0 3.09 3.06 0.29 o 6 5 0 110.05 111.43 1.87 o 7 5 0 88.53 89.58 1.95 o 0 6 0 513.86 493.48 11.36 o 1 6 0 421.44 425.70 4.24 o 2 6 0 0.57 1.01 0.12 o 3 6 0 25.13 20.25 0.34 o 4 6 0 0.83 1.48 0.24 o 5 6 0 1.47 1.32 0.27 o 6 6 0 35.09 35.62 0.94 o 7 6 0 712.82 714.81 9.34 o 1 7 0 24.21 25.45 0.43 o 2 7 0 615.73 604.67 6.71 o 3 7 0 80.41 81.82 1.05 o 4 7 0 1026.41 1034.81 11.26 o 5 7 0 0.07 -0.38 0.26 o 6 7 0 91.78 91.28 1.66 o 0 8 0 21.49 31.74 1.54 o 1 8 0 989.17 998.09 10.90 o 2 8 0 0.87 0.94 0.25 o 3 8 0 177.26 173.78 2.29 o 4 8 0 0.75 0.75 0.26 o 5 8 0 0.33 0.04 0.32 o 1 9 0 1.79 2.76 0.54 o 2 9 0 22.88 24.56 0.64 o 3 9 0 328.87 339.89 4.57 o -9 0 1 605.91 628.67 14.84 o -7 0 1 445.91 427.29 5.73 o -5 0 1 0.44 -0.08 0.27 o -3 0 1 1189.06 1217.55 15.28 o -1 0 1 1431.27 1457.88 13.00 o 1 0 1 449.87 471.90 4.14 o 3 0 1 41.40 43.95 0.76 o 5 0 1 1041.26 1080.73 11.69 o 7 0 1 1339.84 1364.06 17.08 o -9 1 1 9.13 8.18 0.68 o -8 1 1 12.65 11.30 0.57 o -7 1 1 10.05 9.07 0.37 o -6 1 1 1290.95 1248.58 11.01 o -5 1 1 23.49 31.37 0.55 o -4 1 1 244.58 259.82 2.09 o -3 1 1 277.83 322.42 2.15 o -2 1 1 13.12 10.69 0.13 o -1 1 1 1367.57 1345.26 8.53 o 0 1 1 404.54 346.08 4.86 o 1 1 1 3589.87 3569.36 23.14 o 2 1 1 685.96 723.68 4.69 o 3 1 1 13.68 9.17 0.22 o 4 1 1 1425.83 1390.48 11.27 o 5 1 1 13.34 17.40 0.33 o 6 1 1 11.99 11.17 0.40 o 7 1 1 151.08 147.25 1.66 o 8 1 1 164.13 165.91 2.34 o -9 2 1 681.50 695.77 9.27 o -8 2 1 89.04 87.91 1.49 o -7 2 1 388.54 384.30 5.02 o -6 2 1 636.44 612.08 5.57 o -5 2 1 7.26 5.24 0.26 o -4 2 1 0.37 -0.18 0.12 o -3 2 1 779.46 751.86 4.88 o -2 2 1 1.73 1.39 0.16 o -1 2 1 1.52 2.34 0.10 o 0 2 1 1264.07 1303.83 8.42 o 1 2 1 3544.87 3523.79 25.24 o 2 2 1 12.75 10.49 0.21 o 3 2 1 27.05 39.43 0.38 o 4 2 1 37.35 33.58 0.40 o 5 2 1 3.81 3.53 0.23 o 6 2 1 144.77 133.53 1.55 o 7 2 1 510.80 510.60 5.90 o 8 2 1 10.69 10.66 0.56 o -8 3 1 21.86 17.49 1.05 o -7 3 1 5.79 6.77 0.51 o -6 3 1 475.11 482.73 5.51 o -5 3 1 695.27 700.88 9.27 o -4 3 1 113.20 122.71 1.03 o -3 3 1 908.27 899.23 6.10 o -2 3 1 12.70 21.30 0.24 o -1 3 1 0.06 -0.08 0.05 o 0 3 1 498.18 468.84 3.44 o 1 3 1 485.40 484.16 3.72 o 2 3 1 34.69 37.60 0.40 o 3 3 1 394.47 372.64 2.60 o 4 3 1 607.65 615.09 5.00 o 5 3 1 131.01 132.89 1.29 o 6 3 1 196.86 202.17 2.57 o 7 3 1 64.96 59.67 1.30 o 8 3 1 358.05 362.69 5.14 o -8 4 1 14.78 15.99 0.81 o -7 4 1 29.70 30.74 0.92 o -6 4 1 20.85 18.74 0.68 o -5 4 1 249.97 262.16 3.44 o -4 4 1 0.20 -0.01 0.12 o -3 4 1 729.33 765.08 4.98 o -2 4 1 1468.01 1508.07 11.56 o -1 4 1 8.57 9.70 0.16 o 0 4 1 1350.74 1346.96 10.45 o 1 4 1 38.30 20.64 0.27 o 2 4 1 226.16 243.03 2.05 o 3 4 1 26.97 27.28 0.43 o 4 4 1 584.16 568.92 4.25 o 5 4 1 306.06 326.50 3.39 o 6 4 1 160.70 159.27 2.46 o 7 4 1 389.43 390.55 5.38 o 8 4 1 39.58 41.28 1.18 o -7 5 1 46.62 44.07 1.11 o -6 5 1 246.55 238.41 3.42 o -5 5 1 401.66 386.39 4.45 o -4 5 1 169.45 180.17 1.79 o -3 5 1 698.57 680.59 4.94 o -2 5 1 239.21 245.37 1.97 o -1 5 1 19.82 22.27 0.27 o 0 5 1 76.39 92.09 0.78 o 1 5 1 968.78 959.26 7.88 o 2 5 1 1.27 0.87 0.10 o 3 5 1 1429.57 1399.14 10.58 o 4 5 1 114.08 122.35 1.59 o 5 5 1 46.52 46.88 0.83 o 6 5 1 5.85 5.98 0.46 o 7 5 1 73.37 78.94 1.58 o -7 6 1 58.80 61.65 1.36 o -6 6 1 391.22 390.21 5.27 o -5 6 1 2.06 2.17 0.35 o -4 6 1 14.17 13.78 0.45 o -3 6 1 14.41 12.33 0.36 o -2 6 1 1332.89 1314.03 10.00 o -1 6 1 0.37 0.46 0.19 o 0 6 1 980.16 935.74 7.19 o 1 6 1 16.79 18.49 0.37 o 2 6 1 34.26 35.17 0.42 o 3 6 1 0.03 0.17 0.14 o 4 6 1 321.49 320.95 3.71 o 5 6 1 44.63 43.33 0.82 o 6 6 1 328.17 323.40 4.48 o 7 6 1 30.16 32.62 1.01 o -6 7 1 18.61 16.87 0.73 o -5 7 1 232.20 238.16 3.35 o -4 7 1 7.14 7.77 0.44 o -3 7 1 907.16 913.42 8.94 o -2 7 1 321.75 323.78 2.75 o -1 7 1 185.74 187.64 2.03 o 0 7 1 7.50 7.44 0.29 o 1 7 1 607.19 603.72 5.95 o 2 7 1 89.08 81.88 0.89 o 3 7 1 426.83 437.08 4.91 o 4 7 1 7.40 7.57 0.38 o 5 7 1 2.14 2.21 0.30 o 6 7 1 0.73 -0.04 0.36 o -5 8 1 2.80 2.26 0.37 o -4 8 1 9.58 8.97 0.42 o -3 8 1 15.77 17.53 0.57 o -2 8 1 361.19 363.45 4.20 o -1 8 1 39.94 37.02 0.64 o 0 8 1 454.42 447.45 10.66 o 1 8 1 1.77 1.30 0.24 o 2 8 1 216.96 213.04 2.95 o 3 8 1 57.72 58.76 0.92 o 4 8 1 767.32 787.59 8.69 o 5 8 1 26.27 28.51 0.91 o -3 9 1 312.95 315.43 5.27 o -2 9 1 7.13 6.40 0.38 o -1 9 1 33.32 32.78 0.63 o 0 9 1 16.48 17.93 1.27 o 1 9 1 401.26 423.22 19.85 o 2 9 1 11.75 10.98 0.75 o 3 9 1 292.84 299.87 4.10 o -8 0 2 544.31 561.33 7.46 o -6 0 2 255.08 228.51 3.23 o -4 0 2 387.26 420.39 5.40 o 0 0 2 1024.99 1057.66 9.38 o 2 0 2 53.86 51.30 0.63 o 4 0 2 3661.33 3528.51 43.89 o 6 0 2 4.57 4.43 0.39 o 8 0 2 127.51 125.23 3.91 o -9 1 2 1.90 1.56 0.42 o -8 1 2 11.65 8.16 0.51 o -7 1 2 66.65 63.75 0.92 o -6 1 2 46.90 40.37 0.68 o -5 1 2 3941.25 3884.10 34.17 o -4 1 2 297.85 319.22 2.54 o -3 1 2 125.07 140.33 1.06 o -2 1 2 102.37 99.59 0.81 o -1 1 2 6.50 12.90 0.17 o 0 1 2 4589.59 4580.94 34.57 o 2 1 2 230.55 244.01 2.19 o 3 1 2 18.01 16.10 0.28 o 4 1 2 150.74 154.92 1.56 o 5 1 2 0.58 0.20 0.23 o 6 1 2 12.78 14.23 0.44 o 7 1 2 817.51 825.04 10.47 o 8 1 2 14.64 14.85 0.67 o -9 2 2 97.22 100.06 1.99 o -8 2 2 488.53 485.14 5.71 o -7 2 2 76.12 69.73 1.21 o -6 2 2 150.78 140.18 1.52 o -5 2 2 131.23 126.03 1.23 o -4 2 2 39.79 54.63 0.78 o -3 2 2 467.66 479.53 3.44 o -1 2 2 932.09 958.10 6.59 o 0 2 2 99.44 94.63 0.69 o 1 2 2 65.99 61.15 0.60 o 2 2 2 282.73 309.02 2.44 o 3 2 2 6.02 8.71 0.20 o 4 2 2 3194.60 3253.88 33.89 o 5 2 2 374.93 359.93 3.11 o 6 2 2 333.50 334.05 3.21 o 7 2 2 14.84 15.11 0.64 o 8 2 2 10.74 10.80 0.66 o -8 3 2 162.21 156.30 2.58 o -7 3 2 355.25 348.79 5.84 o -6 3 2 1043.92 989.09 14.67 o -5 3 2 1287.97 1322.64 14.13 o -4 3 2 163.37 158.69 1.71 o -3 3 2 749.35 814.46 5.54 o -2 3 2 8.85 9.05 0.17 o -1 3 2 0.07 0.84 0.06 o 0 3 2 748.84 759.27 5.05 o 1 3 2 3453.84 3360.33 27.04 o 2 3 2 2773.59 2931.13 23.89 o 3 3 2 0.22 1.08 0.14 o 4 3 2 166.00 159.95 1.39 o 5 3 2 179.87 179.86 1.82 o 6 3 2 36.18 35.69 0.81 o 7 3 2 717.63 728.03 9.47 o 8 3 2 294.41 302.66 4.42 o -8 4 2 438.93 451.00 6.59 o -7 4 2 10.37 10.48 0.60 o -6 4 2 38.66 42.86 1.10 o -5 4 2 82.06 72.57 0.99 o -4 4 2 301.05 313.76 3.08 o -3 4 2 1511.97 1536.50 10.42 o -1 4 2 82.17 67.13 0.67 o 0 4 2 78.21 75.74 0.76 o 1 4 2 0.81 2.09 0.12 o 2 4 2 14.70 9.23 0.23 o 3 4 2 298.00 301.55 2.64 o 4 4 2 1757.69 1752.20 16.84 o 5 4 2 982.75 981.66 12.63 o 6 4 2 10.58 13.05 0.62 o 7 4 2 154.63 154.33 2.52 o -8 5 2 4.00 3.32 0.54 o -7 5 2 0.05 -0.51 0.34 o -6 5 2 1174.42 1172.31 13.75 o -5 5 2 367.73 379.29 4.38 o -4 5 2 0.33 1.96 0.75 o -3 5 2 112.52 111.01 1.43 o -2 5 2 1.24 1.20 0.14 o -1 5 2 263.13 265.64 2.38 o 0 5 2 484.87 491.72 4.38 o 1 5 2 1153.18 1110.66 9.77 o 2 5 2 937.72 950.64 7.18 o 3 5 2 44.88 36.91 0.54 o 4 5 2 0.69 1.37 0.24 o 5 5 2 37.05 39.59 0.77 o 6 5 2 6.68 5.58 0.47 o 7 5 2 102.83 108.48 1.96 o -7 6 2 4.30 3.07 0.44 o -6 6 2 11.12 12.08 0.82 o -5 6 2 194.77 193.24 2.44 o -4 6 2 17.27 20.87 0.54 o -3 6 2 1488.42 1532.08 18.61 o -2 6 2 616.68 617.30 5.07 o -1 6 2 1228.86 1254.75 10.92 o 0 6 2 35.01 31.11 0.40 o 1 6 2 92.63 95.21 1.19 o 2 6 2 3.98 4.21 0.26 o 3 6 2 142.50 131.30 1.68 o 4 6 2 67.73 71.03 1.09 o 5 6 2 1456.28 1482.14 20.58 o 6 6 2 1.23 1.08 0.38 o -6 7 2 815.72 831.88 10.64 o -5 7 2 6.38 7.13 1.25 o -4 7 2 20.41 20.21 0.55 o -3 7 2 12.42 12.71 0.51 o -2 7 2 0.07 0.09 0.13 o -1 7 2 150.54 144.92 1.40 o 0 7 2 607.86 618.32 5.50 o 1 7 2 49.46 44.76 0.47 o 2 7 2 765.35 752.84 8.22 o 3 7 2 140.84 132.90 1.71 o 4 7 2 89.79 83.20 1.24 o 5 7 2 13.38 14.75 0.54 o -5 8 2 0.13 0.02 0.28 o -4 8 2 3.31 3.11 0.30 o -3 8 2 991.27 984.14 10.71 o -2 8 2 131.39 130.97 1.64 o -1 8 2 181.51 182.71 2.14 o 0 8 2 4.89 5.02 0.41 o 1 8 2 34.55 34.87 0.95 o 2 8 2 70.76 70.13 0.86 o 3 8 2 169.32 167.52 2.10 o 4 8 2 8.67 10.92 0.47 o -3 9 2 9.26 8.22 0.48 o -2 9 2 7.87 7.40 0.43 o -1 9 2 27.54 26.76 0.57 o 0 9 2 319.71 328.10 12.50 o 1 9 2 83.07 86.66 2.83 o 2 9 2 554.36 579.55 16.61 o 3 9 2 65.12 64.43 0.86 o -9 0 3 147.25 157.33 4.66 o -7 0 3 0.34 -0.47 0.31 o -5 0 3 949.97 871.79 10.94 o -3 0 3 107.28 122.73 1.76 o -1 0 3 474.56 453.78 4.00 o 1 0 3 1930.64 2089.79 22.57 o 3 0 3 160.92 163.72 2.29 o 5 0 3 1842.19 1783.17 22.00 o 7 0 3 48.07 46.26 1.14 o -9 1 3 27.10 26.46 0.85 o -8 1 3 826.88 805.34 9.07 o -7 1 3 101.55 99.76 1.24 o -6 1 3 877.39 839.72 7.52 o -5 1 3 294.74 275.54 2.43 o -4 1 3 0.86 2.01 0.15 o -3 1 3 16.41 18.72 0.42 o -2 1 3 205.17 174.27 1.34 o -1 1 3 24.80 24.38 0.23 o 0 1 3 55.41 66.77 0.53 o 1 1 3 112.28 116.65 1.14 o 2 1 3 747.91 701.66 6.27 o 3 1 3 124.18 134.56 1.36 o 4 1 3 74.15 73.84 0.88 o 5 1 3 69.22 67.23 0.89 o 6 1 3 239.15 238.72 2.41 o 7 1 3 153.57 156.18 2.20 o 8 1 3 521.97 538.67 6.33 o -9 2 3 314.96 311.50 4.57 o -8 2 3 34.17 34.18 0.88 o -7 2 3 64.80 60.02 1.27 o -6 2 3 1.54 1.72 0.40 o -5 2 3 1228.78 1271.27 9.70 o -4 2 3 140.13 129.08 1.20 o -3 2 3 678.59 773.30 5.28 o -2 2 3 107.22 96.16 0.80 o -1 2 3 10.30 5.69 0.13 o 0 2 3 424.90 457.79 3.32 o 1 2 3 101.45 131.25 1.09 o 2 2 3 1213.93 1281.22 11.13 o 3 2 3 274.12 279.25 2.41 o 4 2 3 184.09 179.12 1.65 o 5 2 3 851.50 820.93 6.79 o 6 2 3 149.01 155.01 2.10 o 7 2 3 84.12 86.85 1.45 o 8 2 3 0.33 0.12 0.47 o -8 3 3 409.08 405.98 5.64 o -7 3 3 1.47 0.32 0.81 o -6 3 3 0.23 1.87 0.45 o -5 3 3 484.07 455.24 5.30 o -4 3 3 15.15 11.92 0.28 o -3 3 3 229.99 257.44 2.27 o -2 3 3 1233.19 1278.22 9.17 o -1 3 3 650.81 656.76 4.98 o 0 3 3 14.87 11.26 0.22 o 1 3 3 1382.22 1435.09 11.74 o 2 3 3 676.44 646.65 5.66 o 3 3 3 220.85 245.69 2.38 o 4 3 3 11.08 8.66 0.28 o 5 3 3 48.06 44.02 0.72 o 6 3 3 95.66 99.05 1.52 o 7 3 3 5.51 4.93 0.58 o -8 4 3 74.89 73.25 1.57 o -7 4 3 1.07 0.59 0.38 o -6 4 3 8.47 10.12 0.75 o -5 4 3 272.65 278.11 3.10 o -4 4 3 1174.74 1177.22 13.82 o -3 4 3 38.09 37.19 0.44 o -2 4 3 848.88 833.27 7.02 o -1 4 3 235.66 240.52 1.69 o 0 4 3 152.02 154.50 1.34 o 1 4 3 0.11 0.54 0.24 o 2 4 3 308.79 300.16 3.24 o 3 4 3 21.60 21.22 0.33 o 4 4 3 598.19 554.54 5.53 o 5 4 3 88.47 89.70 1.43 o 6 4 3 10.61 9.40 0.54 o 7 4 3 20.43 17.52 0.77 o -8 5 3 57.35 48.60 1.29 o -7 5 3 386.63 388.33 5.35 o -6 5 3 237.23 238.49 2.96 o -5 5 3 273.35 260.91 3.14 o -4 5 3 156.94 152.83 1.95 o -3 5 3 25.11 27.18 0.39 o -2 5 3 47.04 44.03 0.54 o -1 5 3 1028.02 1045.94 8.47 o 0 5 3 8.72 12.17 0.27 o 1 5 3 1247.26 1231.04 9.26 o 2 5 3 68.12 68.55 0.63 o 3 5 3 4.42 5.25 0.29 o 4 5 3 27.92 27.39 0.62 o 5 5 3 229.61 231.60 4.44 o 6 5 3 106.16 109.52 1.90 o 7 5 3 144.79 152.29 2.53 o -7 6 3 0.98 0.83 0.41 o -6 6 3 18.37 18.07 0.60 o 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