#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223912.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_2223912_Fobs loop_ _publ_author_name 'Li, Yu-Feng' 'Liu, Hai-Xing' 'Jian, Fang-Fang' _publ_section_title ; Ethyl 3-(2,4-dichlorobenzylidene)carbazate ; _journal_coeditor_code LH2929 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2919 _journal_volume 65 _journal_year 2009 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 18.0210 _cell_length_b 18.0210 _cell_length_c 14.9830 _exptl_crystal_F_000 2144.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file lh2929Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' y-1 in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 504.90 _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, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 2 0 14828.98 15991.34 325.00 o -2 4 0 8132.65 8722.94 156.79 o 0 4 0 113.15 108.28 2.74 o 2 4 0 35870.47 36275.64 783.76 o 4 4 0 3497.25 3249.31 47.42 o -4 6 0 19844.66 20607.88 490.19 o -2 6 0 1998.35 1914.57 31.92 o 0 6 0 13261.62 14686.53 311.18 o 2 6 0 84017.38 84163.91 2607.52 o 4 6 0 20019.31 23769.38 525.76 o 6 6 0 275.32 305.09 12.10 o -6 8 0 66786.08 73429.26 2596.73 o -4 8 0 19686.31 21919.68 480.26 o -2 8 0 536.06 699.06 17.51 o 0 8 0 5903.58 6869.34 117.72 o 2 8 0 23574.12 24993.50 561.45 o 4 8 0 630.75 654.69 14.17 o 6 8 0 565.39 468.32 13.34 o 8 8 0 2289.03 2055.47 35.86 o -8 10 0 1620.13 1731.09 36.62 o -6 10 0 178.73 267.35 10.89 o -4 10 0 6136.96 6278.48 144.46 o -2 10 0 213.25 267.94 28.43 o 0 10 0 713.52 921.14 17.50 o 2 10 0 5769.66 6375.88 110.42 o 4 10 0 17599.46 17922.63 359.04 o 6 10 0 70.27 118.91 8.79 o 8 10 0 723.33 813.91 17.98 o 10 10 0 4921.38 5282.69 106.10 o -10 12 0 3632.37 4002.17 87.88 o -8 12 0 76.31 67.59 14.70 o -6 12 0 759.52 718.27 21.68 o -4 12 0 5590.73 5528.43 123.27 o -2 12 0 7172.54 7716.13 174.24 o 0 12 0 1164.27 1070.00 25.54 o 2 12 0 663.82 662.39 20.12 o 4 12 0 1271.14 1141.21 27.75 o 6 12 0 747.51 876.37 23.09 o 8 12 0 2168.95 2108.18 48.35 o 10 12 0 9319.87 9596.30 217.53 o 12 12 0 174.71 143.53 15.53 o -12 14 0 1234.45 1206.39 32.89 o -10 14 0 0.73 1.44 4.24 o -8 14 0 425.39 522.65 24.04 o -6 14 0 2741.35 2892.03 65.90 o -4 14 0 1148.21 988.22 27.74 o -2 14 0 7471.72 7414.00 151.96 o 0 14 0 257.27 219.58 15.17 o 2 14 0 2743.91 2511.32 58.70 o 4 14 0 7108.87 6916.63 140.37 o 6 14 0 380.55 449.54 20.24 o 8 14 0 3158.21 3456.78 73.96 o 10 14 0 8255.81 8365.80 186.62 o 12 14 0 820.53 791.49 31.12 o 14 14 0 208.46 232.67 17.97 o -14 16 0 12.97 32.14 9.53 o -12 16 0 518.95 626.75 22.69 o -10 16 0 2063.97 2154.66 54.49 o -8 16 0 426.89 470.04 26.35 o -6 16 0 3026.83 3021.44 79.87 o -4 16 0 1558.19 1499.39 41.54 o -2 16 0 666.60 663.39 21.56 o 0 16 0 3937.44 4006.48 84.56 o 2 16 0 588.93 618.67 22.43 o 4 16 0 68.59 111.27 11.94 o 6 16 0 4106.79 4107.92 98.83 o 8 16 0 1.81 4.14 8.11 o 10 16 0 2545.20 2498.81 67.38 o 12 16 0 370.98 373.39 18.67 o 14 16 0 17.33 11.77 7.92 o 16 16 0 15.26 14.08 23.65 o -14 18 0 0.09 1.60 9.01 o -12 18 0 480.98 492.30 37.72 o -10 18 0 709.50 713.20 20.56 o -8 18 0 85.19 84.97 10.62 o -6 18 0 0.42 2.88 8.20 o -4 18 0 128.99 113.89 10.45 o -2 18 0 76.89 113.44 11.92 o 0 18 0 971.84 943.07 39.87 o 2 18 0 2215.86 2489.90 66.89 o 4 18 0 954.44 911.32 34.51 o 6 18 0 4090.79 4330.92 127.77 o 8 18 0 135.03 128.22 16.22 o 10 18 0 480.66 532.18 25.64 o 12 18 0 276.09 278.82 22.12 o 14 18 0 72.17 77.48 45.22 o -12 20 0 380.61 350.62 35.12 o -10 20 0 2.00 -0.18 9.18 o -8 20 0 26.84 31.03 12.99 o -6 20 0 6.36 -1.45 6.13 o -4 20 0 493.35 612.58 21.89 o -2 20 0 496.99 467.35 25.01 o 0 20 0 1191.53 1249.79 44.61 o 2 20 0 7.35 126.43 81.68 o 4 20 0 28.42 21.12 9.90 o 6 20 0 3.86 7.42 11.42 o 8 20 0 6.96 19.81 10.87 o 10 20 0 106.33 98.38 15.09 o 12 20 0 47.64 32.97 11.92 o -6 22 0 32.24 39.53 12.34 o -4 22 0 495.97 591.10 23.84 o -2 22 0 257.99 247.45 28.08 o 0 22 0 31.15 62.13 15.83 o 2 22 0 26.93 29.04 13.98 o 4 22 0 611.08 585.73 41.72 o 6 22 0 893.13 907.28 52.24 o -2 3 1 110694.85 101854.20 3422.99 o 0 3 1 11223.03 12593.24 160.52 o 2 3 1 4143.14 3717.56 51.66 o -3 4 1 125020.95 118069.69 4166.34 o -1 4 1 1553.99 1403.95 19.13 o 1 4 1 2491.87 2452.32 20.46 o 3 4 1 6252.01 6604.11 72.65 o -4 5 1 463.74 458.04 6.50 o -2 5 1 137174.14 123287.47 3790.11 o 0 5 1 10411.82 11369.30 148.39 o 2 5 1 1340.35 1230.73 11.68 o 4 5 1 1921.02 1676.68 17.77 o -5 6 1 20903.34 22627.40 349.76 o -3 6 1 2676.14 2877.75 29.51 o -1 6 1 2668.42 2356.62 27.89 o 1 6 1 6339.11 6445.69 72.18 o 3 6 1 74.66 136.64 3.40 o 5 6 1 1731.15 1784.94 20.08 o -6 7 1 3396.97 2870.89 36.77 o -4 7 1 517.40 562.77 9.14 o -2 7 1 218.25 321.56 6.55 o 0 7 1 18681.50 20177.75 317.14 o 2 7 1 21671.05 23347.51 348.19 o 4 7 1 1353.92 1429.62 17.15 o 6 7 1 2937.93 3354.94 37.93 o -7 8 1 1315.90 1396.65 21.50 o -5 8 1 3573.85 3142.16 42.65 o -3 8 1 4998.35 5263.60 70.30 o -1 8 1 10087.19 10238.07 147.02 o 1 8 1 3398.27 3636.62 40.77 o 3 8 1 1509.38 1453.98 17.71 o 5 8 1 2675.97 2569.08 31.15 o 7 8 1 2419.64 2267.17 27.39 o -8 9 1 972.68 941.48 16.58 o -6 9 1 255.76 208.02 9.70 o -4 9 1 5518.59 5090.32 66.14 o -2 9 1 350.78 340.89 9.36 o 0 9 1 1026.92 1334.70 19.14 o 2 9 1 542.23 680.70 10.45 o 4 9 1 3986.44 3775.78 42.93 o 6 9 1 12247.08 11870.85 170.33 o 8 9 1 1543.28 1460.56 19.34 o -9 10 1 699.74 819.38 15.46 o -7 10 1 1328.25 1283.44 19.68 o -5 10 1 1334.44 1358.59 22.09 o -3 10 1 13280.97 14850.00 248.20 o -1 10 1 2833.00 2279.52 28.03 o 1 10 1 9676.64 9980.71 133.35 o 3 10 1 3174.21 3472.24 43.51 o 5 10 1 150.75 183.16 7.21 o 7 10 1 1203.98 1305.29 21.22 o 9 10 1 1536.94 1534.13 23.09 o -10 11 1 1496.89 1497.15 28.55 o -8 11 1 895.20 848.80 18.82 o -6 11 1 4874.63 5039.13 79.24 o -4 11 1 33.25 22.32 3.40 o -2 11 1 1397.92 1407.81 23.75 o 0 11 1 4626.24 4238.99 63.88 o 2 11 1 6204.29 6500.36 82.78 o 4 11 1 3059.30 3233.64 44.71 o 6 11 1 961.63 1003.04 17.11 o 8 11 1 1625.29 1734.40 23.80 o 10 11 1 993.30 955.99 20.91 o -11 12 1 1673.25 1668.99 62.63 o -9 12 1 1829.51 1984.03 35.22 o -7 12 1 3515.90 3451.28 59.58 o -5 12 1 240.78 260.66 11.91 o -3 12 1 10.84 17.42 4.31 o -1 12 1 3490.05 3416.71 50.19 o 1 12 1 1624.67 1601.67 25.38 o 3 12 1 8155.09 8410.37 116.44 o 5 12 1 2280.81 2206.32 32.15 o 7 12 1 238.85 243.29 9.76 o 9 12 1 7.46 3.41 3.50 o 11 12 1 0.74 2.65 4.24 o -12 13 1 127.22 137.65 9.88 o -10 13 1 1281.63 1291.21 22.19 o -8 13 1 4022.53 4091.59 66.12 o -6 13 1 297.00 274.60 11.67 o -4 13 1 1194.80 1108.19 18.50 o -2 13 1 16.22 31.91 4.23 o 0 13 1 299.05 283.51 10.16 o 2 13 1 2627.53 2537.01 37.60 o 4 13 1 751.14 737.08 15.60 o 6 13 1 437.68 511.77 12.80 o 8 13 1 356.06 366.61 12.58 o 10 13 1 129.23 99.11 9.28 o 12 13 1 918.66 975.64 21.91 o -13 14 1 28.21 34.77 5.84 o -11 14 1 504.66 492.31 13.69 o -9 14 1 43.66 25.03 5.51 o -7 14 1 693.44 612.08 17.51 o -5 14 1 5.58 2.46 3.79 o -3 14 1 261.69 275.13 10.41 o -1 14 1 1681.91 1766.87 24.97 o 1 14 1 846.44 817.61 15.98 o 3 14 1 2.59 10.89 4.50 o 5 14 1 139.85 190.79 9.32 o 7 14 1 3507.43 3474.27 55.11 o 9 14 1 2422.37 2524.08 39.76 o 11 14 1 666.92 612.70 18.86 o 13 14 1 241.17 291.67 13.23 o -14 15 1 39.48 45.62 6.49 o -12 15 1 343.59 324.21 13.21 o -10 15 1 787.08 778.89 19.24 o -8 15 1 15.76 37.79 7.63 o -6 15 1 919.24 1008.85 31.82 o -4 15 1 785.39 718.12 19.72 o -2 15 1 1029.57 971.27 20.06 o 0 15 1 244.38 227.26 9.28 o 2 15 1 17.94 14.35 4.88 o 4 15 1 0.20 5.15 3.61 o 6 15 1 207.28 220.13 11.37 o 8 15 1 71.87 69.67 9.90 o 10 15 1 1936.06 1851.48 37.33 o 12 15 1 45.26 52.60 7.57 o 14 15 1 253.56 262.89 9.36 o -15 16 1 11.30 8.69 6.78 o -13 16 1 38.85 30.06 6.54 o -11 16 1 14.79 11.10 5.05 o -9 16 1 446.35 460.30 25.85 o -7 16 1 24.23 53.42 15.98 o -5 16 1 44.77 20.76 5.84 o -3 16 1 175.91 143.41 11.15 o -1 16 1 56.86 29.64 7.98 o 1 16 1 1806.78 1915.24 58.05 o 3 16 1 165.32 160.45 9.01 o 5 16 1 308.74 321.41 11.72 o 7 16 1 2.45 3.67 5.76 o 9 16 1 142.01 211.14 35.21 o 11 16 1 121.89 124.33 9.04 o 13 16 1 84.56 78.17 8.15 o 15 16 1 4.48 1.23 5.17 o -16 17 1 0.18 -0.30 9.20 o -14 17 1 5.38 3.15 6.19 o -12 17 1 116.12 121.66 13.82 o -10 17 1 506.55 506.38 14.14 o -8 17 1 340.70 340.14 15.54 o -6 17 1 33.71 15.54 6.47 o -4 17 1 325.63 364.29 13.09 o -2 17 1 149.71 196.27 10.45 o 0 17 1 22.69 44.71 8.18 o 2 17 1 581.93 503.87 17.51 o 4 17 1 11.32 15.68 5.60 o 6 17 1 86.57 92.44 10.48 o 8 17 1 2352.47 2474.10 54.32 o 10 17 1 4.95 2.49 4.87 o 12 17 1 24.73 28.69 7.18 o 14 17 1 113.06 128.99 13.73 o 16 17 1 18.83 10.64 13.57 o -13 18 1 1.68 1.99 5.85 o -11 18 1 1.75 11.97 7.13 o -9 18 1 106.16 123.95 9.84 o -7 18 1 310.32 381.26 18.67 o -5 18 1 1157.29 1064.96 21.23 o -3 18 1 837.49 801.58 20.97 o -1 18 1 929.02 973.91 23.89 o 1 18 1 898.39 893.41 24.30 o 3 18 1 142.46 160.96 13.48 o 5 18 1 665.81 753.29 23.75 o 7 18 1 110.54 90.89 13.99 o 9 18 1 105.00 81.69 11.38 o 11 18 1 14.99 11.56 6.38 o 13 18 1 288.79 301.10 22.90 o -12 19 1 7.68 2.78 5.83 o -10 19 1 4.18 5.41 6.00 o -8 19 1 376.01 470.11 16.49 o -6 19 1 611.99 551.37 19.30 o -4 19 1 305.20 261.99 11.32 o -2 19 1 60.98 58.79 8.34 o 0 19 1 6.10 3.49 5.50 o 2 19 1 262.22 311.27 12.58 o 4 19 1 204.46 272.97 20.34 o 6 19 1 317.99 303.00 16.37 o 8 19 1 989.98 1084.28 47.83 o 10 19 1 191.08 211.42 14.03 o 12 19 1 27.01 26.62 6.19 o -11 20 1 107.64 89.15 22.84 o -9 20 1 1.69 7.85 7.62 o -7 20 1 0.06 -0.57 3.51 o -5 20 1 61.30 42.08 6.21 o -3 20 1 720.95 636.79 19.24 o -1 20 1 477.84 498.96 17.52 o 1 20 1 423.54 484.40 36.49 o 3 20 1 533.81 614.58 18.23 o 5 20 1 5.68 8.27 11.07 o 7 20 1 380.23 435.85 21.18 o 9 20 1 5.10 7.48 5.82 o 11 20 1 44.63 51.46 8.86 o -10 21 1 56.06 39.13 10.97 o -8 21 1 231.65 242.06 15.74 o -6 21 1 216.41 237.03 11.24 o -4 21 1 0.92 8.41 6.42 o -2 21 1 25.65 17.47 9.46 o 0 21 1 59.32 63.52 9.53 o 2 21 1 40.63 23.90 8.68 o 4 21 1 26.13 23.66 7.94 o 6 21 1 408.56 430.24 23.53 o 8 21 1 1.08 0.40 6.18 o 10 21 1 11.89 10.76 6.59 o -7 22 1 22.05 24.19 7.06 o -5 22 1 5.28 1.54 4.59 o -3 22 1 197.45 176.42 12.41 o -1 22 1 17.90 9.43 5.91 o 1 22 1 70.62 77.99 10.49 o 3 22 1 177.80 236.88 26.79 o 5 22 1 24.90 145.88 54.18 o 7 22 1 65.30 45.11 9.85 o -4 23 1 79.60 66.19 12.45 o -2 23 1 59.08 50.72 6.73 o 0 23 1 160.69 208.12 14.54 o 2 23 1 0.15 -0.76 4.95 o 4 23 1 479.33 473.40 21.83 o 1 1 2 591.72 466.87 3.51 o 0 2 2 908.29 764.09 5.54 o 2 2 2 27708.05 28564.85 489.40 o -1 3 2 59783.67 57750.85 1576.05 o 1 3 2 863.32 748.15 6.47 o 3 3 2 10.58 21.73 1.82 o -2 4 2 254925.41 204442.09 10852.89 o 0 4 2 34886.01 35695.19 625.65 o 2 4 2 77576.73 76847.75 1596.03 o 4 4 2 22184.27 24123.29 395.27 o -3 5 2 929.16 848.01 10.44 o -1 5 2 18955.07 20452.96 335.85 o 1 5 2 16462.05 18110.92 255.23 o 3 5 2 2934.24 2801.48 25.75 o 5 5 2 4430.74 4548.71 70.42 o -4 6 2 6630.84 6349.48 83.75 o -2 6 2 1930.50 2032.85 23.60 o 0 6 2 21308.45 23072.44 368.92 o 2 6 2 3085.09 2908.33 30.48 o 4 6 2 5082.00 5646.27 61.28 o 6 6 2 5866.04 5348.53 62.89 o -5 7 2 572.83 820.96 14.00 o -3 7 2 27103.78 30631.87 543.27 o -1 7 2 2967.25 3210.60 35.59 o 1 7 2 15279.93 15595.73 217.18 o 3 7 2 441.13 408.56 7.18 o 5 7 2 17107.03 19792.34 301.36 o 7 7 2 792.54 725.31 12.70 o -6 8 2 243.70 254.38 7.57 o -4 8 2 31737.20 34632.59 614.03 o -2 8 2 5511.79 5927.13 79.56 o 0 8 2 6003.54 5446.61 66.13 o 2 8 2 285.42 279.47 5.14 o 4 8 2 1685.24 1703.86 20.42 o 6 8 2 22010.27 25920.30 434.97 o 8 8 2 119.42 185.61 6.43 o -7 9 2 717.87 761.38 13.06 o -5 9 2 25042.99 27241.14 522.85 o -3 9 2 2252.68 2390.89 30.30 o -1 9 2 724.39 693.01 10.45 o 1 9 2 13.78 8.88 3.30 o 3 9 2 951.95 867.25 11.85 o 5 9 2 2184.30 2331.03 27.59 o 7 9 2 535.65 566.42 11.26 o 9 9 2 4162.25 4150.73 56.03 o -8 10 2 1571.42 1508.51 23.80 o -6 10 2 2679.03 2976.08 44.86 o -4 10 2 1112.32 1086.45 16.61 o -2 10 2 5874.42 5824.91 85.05 o 0 10 2 3213.50 2959.59 37.65 o 2 10 2 2660.45 2481.02 31.16 o 4 10 2 2.66 1.84 2.96 o 6 10 2 12300.58 12840.19 187.33 o 8 10 2 904.36 933.52 15.32 o 10 10 2 7615.52 7665.89 111.84 o -9 11 2 6074.81 6296.54 98.43 o -7 11 2 301.11 376.32 12.00 o -5 11 2 56.83 105.78 6.35 o -3 11 2 1677.24 1453.59 22.73 o -1 11 2 197.22 215.40 7.08 o 1 11 2 108.64 128.01 5.79 o 3 11 2 5249.30 5567.53 75.08 o 5 11 2 1313.90 1226.43 21.35 o 7 11 2 51.43 56.42 6.11 o 9 11 2 303.36 300.08 9.89 o 11 11 2 34.76 59.06 15.58 o -10 12 2 3488.88 3593.88 56.29 o -8 12 2 12100.35 12679.74 225.39 o -6 12 2 6625.87 6856.36 114.99 o -4 12 2 405.42 435.23 11.72 o -2 12 2 1031.01 1032.85 16.53 o 0 12 2 6748.47 6455.44 84.91 o 2 12 2 1425.06 1456.96 23.69 o 4 12 2 1244.28 1333.48 23.60 o 6 12 2 183.69 149.92 9.58 o 8 12 2 3009.02 2832.30 43.40 o 10 12 2 2284.71 2296.69 36.28 o 12 12 2 99.50 112.27 7.83 o -11 13 2 14.07 17.59 5.11 o -9 13 2 521.50 558.34 15.55 o -7 13 2 20.87 16.50 7.64 o -5 13 2 330.28 314.31 10.03 o -3 13 2 380.52 304.09 9.82 o -1 13 2 701.79 657.43 13.46 o 1 13 2 1669.50 1785.65 27.06 o 3 13 2 2201.91 2152.79 36.60 o 5 13 2 1493.49 1539.45 28.46 o 7 13 2 595.40 586.07 17.54 o 9 13 2 493.78 506.52 14.23 o 11 13 2 1073.09 1116.06 23.93 o 13 13 2 173.87 149.57 8.48 o -12 14 2 2.19 3.35 3.42 o -10 14 2 257.81 236.84 9.27 o -8 14 2 421.74 374.09 10.75 o -6 14 2 2353.85 2366.58 44.56 o -4 14 2 150.40 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