#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/34/2233425.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_2233425_Fobs loop_ _publ_author_name 'Liu, Xing-Hai' 'Tan, Cheng-Xia' 'Weng, Jian-Quan' 'Liu, Hui-Jun' _publ_section_title ; (E)-(4-Bromobenzylidene)amino cyclopropanecarboxylate ; _journal_coeditor_code DS2156 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o493 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.270 _cell_angle_gamma 90.000 _cell_length_a 13.2089 _cell_length_b 13.7893 _cell_length_c 5.8714 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file ds2156Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R80529A1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.54 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 2908.06 2943.00 106.34 o 3 0 0 3168.70 3345.87 174.16 o 4 0 0 12864.94 10400.78 1213.67 o 5 0 0 8885.84 8264.24 187.39 o 6 0 0 35.46 45.68 8.92 o 7 0 0 17154.51 20005.16 6436.00 o 8 0 0 4766.07 4956.30 443.10 o 9 0 0 1119.88 1086.48 91.40 o 10 0 0 929.15 976.05 91.96 o 11 0 0 3058.85 4193.85 509.43 o 12 0 0 1883.65 2258.04 813.17 o 13 0 0 570.03 456.98 82.94 o 14 0 0 2549.38 2770.61 170.14 o 15 0 0 1730.51 2238.15 217.20 o 1 1 0 1009.18 1164.54 41.89 o 2 1 0 1935.07 2002.93 44.50 o 3 1 0 1508.86 1631.39 58.92 o 4 1 0 3714.92 3581.34 178.56 o 5 1 0 7199.81 5651.27 203.85 o 6 1 0 3418.78 3267.32 56.66 o 7 1 0 274.83 358.60 31.21 o 8 1 0 203.35 186.85 21.44 o 9 1 0 5962.89 5582.09 299.37 o 10 1 0 862.35 865.37 91.79 o 11 1 0 31.96 47.18 31.36 o 12 1 0 677.09 850.33 88.22 o 13 1 0 1153.89 1511.06 139.50 o 14 1 0 188.13 201.46 84.63 o 15 1 0 181.18 249.63 75.23 o 0 2 0 85.57 103.72 14.37 o 1 2 0 399.47 394.55 29.96 o 2 2 0 2.17 2.11 1.89 o 3 2 0 41.06 28.78 6.97 o 4 2 0 2.41 1.42 10.80 o 5 2 0 309.67 337.96 47.92 o 6 2 0 451.71 477.95 42.02 o 7 2 0 3.04 4.00 8.56 o 8 2 0 14.08 20.68 19.57 o 9 2 0 37.32 40.13 26.50 o 10 2 0 432.63 457.38 33.39 o 11 2 0 6.15 18.60 16.27 o 12 2 0 3.77 29.08 35.44 o 13 2 0 19.80 34.17 39.24 o 14 2 0 138.24 141.61 64.09 o 15 2 0 11.39 -10.38 43.80 o 1 3 0 471.76 521.96 26.14 o 2 3 0 1015.81 1001.57 49.35 o 3 3 0 58.65 62.80 5.63 o 4 3 0 125.24 108.01 26.29 o 5 3 0 1341.89 1391.25 43.04 o 6 3 0 2170.47 2061.65 219.67 o 7 3 0 531.45 570.64 42.66 o 8 3 0 175.96 143.06 19.87 o 9 3 0 1394.32 1386.49 199.55 o 10 3 0 158.01 164.12 31.93 o 11 3 0 15.68 12.48 10.00 o 12 3 0 837.49 867.05 80.72 o 13 3 0 752.20 920.99 115.26 o 14 3 0 71.11 58.61 44.63 o 15 3 0 53.88 65.42 45.88 o 1 4 0 137.12 110.43 10.52 o 2 4 0 1327.03 1265.56 35.34 o 3 4 0 6222.59 6848.06 318.59 o 4 4 0 7845.89 7915.57 218.72 o 5 4 0 2678.90 2572.32 72.80 o 6 4 0 177.03 152.84 24.45 o 7 4 0 10673.88 8939.43 550.50 o 8 4 0 4755.07 4920.74 318.44 o 9 4 0 219.77 203.53 30.74 o 10 4 0 1496.99 1332.51 107.25 o 11 4 0 2748.17 2559.29 181.66 o 12 4 0 1069.48 1209.23 145.96 o 13 4 0 230.09 255.06 82.46 o 14 4 0 1521.25 1345.53 268.41 o 15 4 0 1437.93 1828.65 302.57 o 1 5 0 5004.79 4998.06 98.55 o 2 5 0 6654.17 6221.52 171.63 o 3 5 0 3204.22 2895.98 71.76 o 4 5 0 1023.82 1189.91 47.78 o 5 5 0 6148.64 6837.09 406.02 o 6 5 0 6178.20 6242.01 151.04 o 7 5 0 5.90 24.04 13.50 o 8 5 0 619.74 559.49 53.00 o 9 5 0 5476.60 5441.51 575.82 o 10 5 0 563.66 553.88 65.41 o 11 5 0 19.95 21.88 16.45 o 12 5 0 503.59 614.79 58.26 o 13 5 0 1776.79 2376.03 250.19 o 14 5 0 229.97 184.55 94.83 o 0 6 0 59.48 66.15 72.95 o 1 6 0 956.76 999.20 31.61 o 2 6 0 2.59 3.35 8.08 o 3 6 0 785.79 784.56 20.99 o 4 6 0 92.25 92.99 10.77 o 5 6 0 221.75 235.20 19.70 o 6 6 0 1659.19 1894.50 85.28 o 7 6 0 36.88 37.35 4.29 o 8 6 0 22.77 17.75 17.56 o 9 6 0 212.66 183.11 27.18 o 10 6 0 2599.58 2367.35 193.05 o 11 6 0 107.90 110.13 42.11 o 12 6 0 21.10 28.29 23.54 o 13 6 0 45.97 59.02 36.82 o 14 6 0 473.88 360.05 52.02 o 1 7 0 28.44 27.84 19.96 o 2 7 0 635.66 599.67 36.38 o 3 7 0 211.24 223.97 21.18 o 4 7 0 511.75 594.89 35.08 o 5 7 0 3.97 1.08 7.48 o 6 7 0 838.81 838.46 30.36 o 7 7 0 371.14 427.27 56.58 o 8 7 0 82.66 98.25 40.98 o 9 7 0 39.58 55.05 29.82 o 10 7 0 23.43 27.30 19.63 o 11 7 0 164.58 147.21 31.37 o 12 7 0 332.74 341.80 72.93 o 13 7 0 260.74 317.96 64.56 o 14 7 0 41.41 13.00 29.54 o 0 8 0 5281.13 5114.67 173.30 o 1 8 0 923.16 883.41 34.82 o 2 8 0 40.04 50.22 28.50 o 3 8 0 6403.99 6233.35 442.13 o 4 8 0 2616.80 2545.34 96.26 o 5 8 0 177.26 170.50 14.53 o 6 8 0 401.45 400.54 23.83 o 7 8 0 2988.29 2881.72 234.40 o 8 8 0 3143.97 3072.84 255.74 o 9 8 0 94.54 67.68 38.94 o 10 8 0 1663.62 1363.82 195.47 o 11 8 0 1705.49 1585.54 168.78 o 12 8 0 166.26 166.49 56.94 o 13 8 0 1.75 1.69 26.88 o 1 9 0 5692.48 5153.85 214.29 o 2 9 0 4733.52 4304.78 173.82 o 3 9 0 1557.15 1628.35 144.69 o 4 9 0 58.09 64.31 40.39 o 5 9 0 2701.17 2553.63 209.63 o 6 9 0 5546.50 5936.00 131.00 o 7 9 0 31.72 23.53 13.43 o 8 9 0 1287.70 1273.48 104.06 o 9 9 0 2230.22 2208.30 265.62 o 10 9 0 179.23 188.01 40.69 o 11 9 0 0.89 -8.70 26.51 o 12 9 0 563.10 604.16 77.95 o 13 9 0 1812.51 2484.44 350.32 o 0 10 0 122.24 133.20 97.89 o 1 10 0 832.14 716.07 45.13 o 2 10 0 6.61 9.51 18.85 o 3 10 0 1705.19 1688.27 149.95 o 4 10 0 648.19 685.12 47.94 o 5 10 0 9.42 8.25 11.68 o 6 10 0 932.01 947.61 97.39 o 7 10 0 286.01 270.48 18.71 o 8 10 0 452.44 423.02 50.63 o 9 10 0 240.34 234.85 51.05 o 10 10 0 2414.54 2895.45 425.98 o 11 10 0 209.69 212.66 51.20 o 12 10 0 25.60 32.46 27.63 o 1 11 0 215.04 275.78 49.74 o 2 11 0 133.28 136.86 88.83 o 3 11 0 298.66 326.75 31.61 o 4 11 0 232.24 252.74 28.20 o 5 11 0 76.95 77.78 40.23 o 6 11 0 61.52 57.60 23.55 o 7 11 0 26.63 35.05 38.40 o 8 11 0 30.19 56.45 37.98 o 9 11 0 0.30 -7.17 34.83 o 10 11 0 82.35 52.05 41.35 o 11 11 0 178.04 117.69 103.75 o 0 12 0 234.69 295.22 50.47 o 1 12 0 687.70 663.49 110.96 o 2 12 0 2.77 15.37 24.86 o 3 12 0 2107.17 2124.40 167.78 o 4 12 0 248.60 235.33 33.58 o 5 12 0 56.43 59.24 35.06 o 6 12 0 129.71 122.84 44.01 o 7 12 0 555.64 638.91 205.40 o 8 12 0 957.47 1018.28 165.34 o 9 12 0 110.19 120.73 61.96 o 10 12 0 683.99 752.53 112.44 o 1 13 0 2149.61 2366.03 217.55 o 2 13 0 2402.21 2788.48 232.71 o 3 13 0 808.81 866.20 121.96 o 4 13 0 37.90 31.69 15.45 o 5 13 0 1187.86 1156.71 133.54 o 6 13 0 2173.23 2258.20 282.50 o 7 13 0 105.83 119.03 82.87 o 8 13 0 1000.07 1157.40 204.62 o 9 13 0 726.54 872.54 222.35 o 0 14 0 367.71 404.23 83.47 o 1 14 0 452.54 482.06 70.38 o 2 14 0 127.64 133.59 84.81 o 3 14 0 840.56 916.34 160.52 o 4 14 0 536.06 471.45 90.73 o 5 14 0 17.67 -0.37 17.10 o 6 14 0 245.22 265.51 70.32 o 7 14 0 621.43 725.13 105.33 o 8 14 0 518.22 535.77 104.87 o 1 15 0 370.10 393.60 108.71 o 2 15 0 2.10 1.75 37.78 o 3 15 0 197.06 150.97 83.49 o 4 15 0 47.58 42.55 30.85 o 5 15 0 106.45 98.39 67.30 o 6 15 0 24.61 20.96 39.71 o 0 16 0 28.61 44.13 52.86 o 1 16 0 203.17 197.09 140.49 o 2 16 0 16.32 12.23 20.51 o 3 16 0 228.40 176.90 43.02 o -15 1 1 936.23 1188.06 140.93 o -14 1 1 264.49 307.62 84.28 o -13 1 1 329.29 391.27 99.12 o -12 1 1 639.21 753.21 93.74 o -11 1 1 1607.03 1722.19 225.75 o -10 1 1 433.50 442.49 26.77 o -9 1 1 1045.33 995.30 40.25 o -8 1 1 3000.45 2730.53 179.79 o -7 1 1 1897.96 1736.38 73.84 o -6 1 1 492.37 542.48 28.44 o -5 1 1 2067.73 2248.27 109.99 o -4 1 1 5703.45 5962.52 110.23 o -3 1 1 2866.27 2911.24 68.99 o -2 1 1 123.98 126.17 7.56 o -1 1 1 697.42 768.39 37.61 o 0 1 1 4000.98 3891.97 63.88 o 1 1 1 1171.12 1235.51 46.41 o 2 1 1 87.67 89.09 8.71 o 3 1 1 5124.78 4709.54 220.80 o 4 1 1 494.12 465.03 18.24 o 5 1 1 54.48 47.46 13.18 o 6 1 1 2557.07 2524.92 108.26 o 7 1 1 3041.71 2517.26 109.65 o 8 1 1 49.38 39.20 13.76 o 9 1 1 467.69 601.96 54.38 o 10 1 1 1300.12 1398.75 122.82 o 11 1 1 229.42 355.58 44.89 o 12 1 1 157.25 164.98 70.26 o 13 1 1 265.63 324.31 64.86 o 14 1 1 999.90 1134.40 96.69 o 15 1 1 161.24 182.94 88.97 o -15 2 1 203.28 278.14 82.79 o -14 2 1 1267.74 1300.45 169.42 o -13 2 1 3203.72 4993.74 573.28 o -12 2 1 2103.36 2048.27 134.22 o -11 2 1 61.47 94.91 41.95 o -10 2 1 4216.52 4431.44 323.45 o -9 2 1 2823.83 2422.74 153.02 o -8 2 1 1151.30 1173.45 116.20 o -7 2 1 306.61 270.90 14.38 o -6 2 1 24916.42 28126.88 2331.01 o -5 2 1 390.94 348.88 17.40 o -4 2 1 1728.06 1773.33 120.37 o -3 2 1 9057.69 10252.85 189.24 o -1 2 1 10657.40 10636.55 327.70 o 0 2 1 45.17 49.75 6.87 o 1 2 1 60784.30 74664.41 2038.42 o 2 2 1 13915.90 13039.82 303.21 o 3 2 1 119.68 115.17 8.12 o 4 2 1 1754.51 1736.59 69.01 o 5 2 1 7381.87 6842.66 103.72 o 6 2 1 4237.01 4158.75 97.73 o 7 2 1 179.13 185.51 11.99 o 8 2 1 2890.13 2444.03 160.93 o 9 2 1 10643.28 6633.64 447.61 o 10 2 1 513.73 439.36 45.87 o 11 2 1 22.97 24.98 18.89 o 12 2 1 2462.70 2771.00 340.12 o 13 2 1 1802.88 2029.32 242.87 o 14 2 1 3.43 2.35 26.18 o -15 3 1 1273.93 1567.40 215.52 o -14 3 1 613.30 630.13 111.65 o -13 3 1 175.84 170.70 64.67 o -12 3 1 1132.89 1186.14 111.30 o -11 3 1 2610.64 2310.81 180.89 o -10 3 1 586.71 552.45 86.74 o -9 3 1 1906.21 1678.95 223.61 o -8 3 1 3664.47 3386.02 299.53 o -7 3 1 3543.16 3828.62 147.42 o -6 3 1 1098.23 1264.98 58.52 o -5 3 1 2657.49 2823.75 203.90 o -4 3 1 12567.32 13084.53 255.42 o -3 3 1 2398.56 2463.41 78.51 o -2 3 1 314.72 335.86 11.00 o -1 3 1 1998.10 1930.23 105.89 o 0 3 1 6840.22 6864.00 126.77 o 1 3 1 813.51 861.72 24.20 o 2 3 1 20.33 21.08 9.86 o 3 3 1 14295.74 13883.23 309.62 o 4 3 1 1741.32 1657.68 79.12 o 5 3 1 368.08 404.89 14.11 o 6 3 1 2540.75 2479.10 87.19 o 7 3 1 4342.81 4006.71 208.65 o 8 3 1 1202.62 1116.07 96.07 o 9 3 1 625.39 581.83 47.33 o 10 3 1 2861.05 2476.00 291.68 o 11 3 1 315.66 323.44 34.83 o 12 3 1 179.84 172.12 85.10 o 13 3 1 215.35 256.27 59.47 o 14 3 1 968.59 1166.86 160.26 o -15 4 1 0.28 15.37 40.68 o -14 4 1 176.62 146.65 71.37 o -13 4 1 735.20 637.19 85.55 o -12 4 1 17.03 12.88 16.47 o -11 4 1 44.86 41.24 26.22 o -10 4 1 12.86 15.60 15.37 o -9 4 1 1322.66 1493.86 306.23 o -8 4 1 123.70 108.44 12.99 o -7 4 1 632.59 697.78 41.34 o -6 4 1 297.94 294.43 16.64 o -5 4 1 52.00 71.70 8.68 o -4 4 1 205.92 221.70 21.05 o -3 4 1 270.28 314.90 17.26 o -2 4 1 1955.83 2221.88 154.64 o -1 4 1 7613.85 7935.74 133.42 o 0 4 1 11468.42 11484.17 223.24 o 1 4 1 148.30 177.59 12.45 o 2 4 1 220.09 253.01 15.49 o 3 4 1 1580.44 1678.25 70.78 o 4 4 1 25.21 33.29 11.36 o 5 4 1 278.41 255.37 13.65 o 6 4 1 356.76 354.12 17.82 o 7 4 1 1322.81 1258.39 79.94 o 8 4 1 139.38 157.13 21.80 o 9 4 1 164.51 155.63 22.15 o 10 4 1 106.01 92.15 37.48 o 11 4 1 301.87 248.63 40.48 o 12 4 1 623.78 662.62 61.06 o 13 4 1 45.61 35.07 31.14 o 14 4 1 96.88 103.94 64.76 o -14 5 1 136.19 107.57 55.26 o -13 5 1 221.15 182.88 24.47 o -12 5 1 411.36 417.47 43.12 o -11 5 1 343.90 330.49 39.00 o -10 5 1 7.15 10.60 24.49 o -9 5 1 9.61 22.81 19.13 o -8 5 1 1273.93 1215.47 40.97 o -7 5 1 503.15 518.86 55.18 o -6 5 1 10.17 13.25 13.15 o -5 5 1 954.99 1002.50 32.60 o -4 5 1 184.01 172.00 13.54 o -3 5 1 454.90 462.94 18.82 o -2 5 1 21.59 42.14 19.78 o -1 5 1 1119.61 1176.50 51.19 o 0 5 1 3406.30 3445.07 139.66 o 1 5 1 371.81 417.92 23.70 o 2 5 1 24.99 42.51 18.31 o 3 5 1 64.30 59.61 13.56 o 4 5 1 90.16 71.46 11.58 o 5 5 1 597.09 658.82 32.96 o 6 5 1 641.63 644.70 45.32 o 7 5 1 1371.00 1367.50 50.17 o 8 5 1 720.23 687.94 34.45 o 9 5 1 148.01 138.86 24.80 o 10 5 1 79.25 80.14 31.70 o 11 5 1 170.46 181.92 22.83 o 12 5 1 25.89 23.05 15.99 o 13 5 1 169.01 202.18 54.85 o 14 5 1 671.07 709.79 96.33 o -14 6 1 826.44 681.47 90.38 o -13 6 1 1374.47 1251.73 171.07 o -12 6 1 849.16 708.38 118.53 o -11 6 1 92.24 107.24 38.09 o -10 6 1 2675.88 2954.77 247.52 o -9 6 1 4199.51 4746.99 241.59 o -8 6 1 132.44 145.08 17.07 o -7 6 1 1092.08 1194.67 70.97 o -6 6 1 8321.25 8518.35 449.07 o -5 6 1 2013.51 2088.10 163.93 o -4 6 1 3.13 5.70 5.46 o -3 6 1 3350.34 3482.91 117.48 o -2 6 1 6248.49 6044.01 482.63 o -1 6 1 2137.30 2226.19 45.69 o 0 6 1 43.12 38.60 6.41 o 1 6 1 13033.37 12279.44 363.07 o 2 6 1 5476.56 5235.62 274.17 o 3 6 1 110.39 155.22 16.68 o 4 6 1 3522.42 3784.89 177.99 o 5 6 1 3286.34 3115.10 95.66 o 6 6 1 2481.77 2348.45 78.52 o 7 6 1 8.40 8.58 4.63 o 8 6 1 1853.66 1958.42 74.26 o 9 6 1 6535.26 6921.90 563.11 o 10 6 1 5.70 10.31 17.21 o 11 6 1 94.95 115.15 23.78 o 12 6 1 1384.21 1358.74 145.55 o 13 6 1 607.33 601.09 59.00 o -14 7 1 1424.73 1535.58 209.06 o -13 7 1 18.78 20.15 15.50 o -12 7 1 1704.90 1724.85 180.51 o -11 7 1 1708.99 1564.73 104.48 o -10 7 1 291.48 314.34 38.11 o -9 7 1 314.61 304.79 45.39 o -8 7 1 2348.47 2769.64 95.72 o -7 7 1 3898.34 4474.10 121.10 o -6 7 1 100.02 146.37 37.90 o -5 7 1 3588.68 4076.98 296.63 o -4 7 1 7020.88 7464.20 237.34 o -3 7 1 883.58 987.51 26.98 o -2 7 1 310.76 338.57 18.06 o -1 7 1 4659.09 4618.64 105.74 o 0 7 1 10203.55 10060.97 275.24 o 1 7 1 13.29 31.99 17.56 o 2 7 1 636.83 658.35 40.96 o 3 7 1 7675.13 7553.02 255.28 o 4 7 1 2660.44 2432.98 97.13 o 5 7 1 18.49 16.04 17.35 o 6 7 1 2338.14 2288.03 172.02 o 7 7 1 4049.30 4036.04 108.50 o 8 7 1 799.51 851.28 55.95 o 9 7 1 450.79 411.41 44.84 o 10 7 1 1975.95 1938.42 140.80 o 11 7 1 539.37 504.85 61.99 o 12 7 1 122.29 132.66 28.78 o 13 7 1 332.49 312.22 63.43 o -13 8 1 880.34 853.81 107.63 o -12 8 1 18.78 10.88 24.46 o -11 8 1 45.19 29.07 34.36 o -10 8 1 284.13 325.12 49.89 o -9 8 1 2332.85 2270.68 225.71 o -8 8 1 99.80 91.55 34.90 o -7 8 1 814.91 858.64 61.12 o -6 8 1 724.27 817.94 52.44 o -5 8 1 399.22 344.35 53.25 o -4 8 1 1.49 -3.70 8.46 o -3 8 1 46.14 43.61 16.00 o -2 8 1 1624.14 1603.71 58.94 o -1 8 1 3453.35 3301.19 135.78 o 0 8 1 5499.29 5608.65 180.29 o 1 8 1 17.02 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