#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211439.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_2211439_Fobs loop_ _publ_author_name 'Zhen, Xiao-Li' 'Han, Jian-Rong' 'Wang, Qun-Tao' 'Tian, Xia' 'Liu, Shou-Xin' _publ_section_title ; 4-(2,4-Dichlorobenzyloxy)-3-ethoxybenzaldehyde ; _journal_coeditor_code HB2214 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5794 _journal_page_last o5795 _journal_volume 62 _journal_year 2006 _space_group_IT_number 146 _symmetry_space_group_name_Hall 'R 3' _symmetry_space_group_name_H-M 'R 3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 19.8486 _cell_length_b 19.8486 _cell_length_c 10.3399 _exptl_crystal_F_000 1512.00 _reflns_d_resolution_high 0.7993 _[local]_cod_data_source_file hb2214Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61105B in R3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 968.59 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 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 -1 2 0 12014.37 10396.66 1290.25 o 0 3 0 34530.45 32783.20 484.20 o -2 4 0 6336.04 6316.88 124.29 o -4 5 0 4586.39 4967.08 86.53 o -1 5 0 16366.25 16593.18 170.99 o -3 6 0 1302.08 1523.73 25.03 o 0 6 0 18238.65 18036.51 230.58 o -5 7 0 282.12 317.88 20.25 o -2 7 0 785.32 885.22 19.13 o -7 8 0 57.89 53.80 5.90 o -4 8 0 29601.19 32328.31 333.68 o -1 8 0 6030.36 6323.62 70.16 o -6 9 0 5094.60 4818.36 97.80 o -3 9 0 12265.16 12712.85 118.70 o 0 9 0 176.98 160.03 10.89 o -8 10 0 31205.77 31425.27 370.10 o -5 10 0 25160.46 27494.29 287.71 o -2 10 0 4700.78 4738.01 73.78 o -10 11 0 1159.22 1225.93 22.50 o -7 11 0 1382.31 1274.59 20.94 o -4 11 0 1401.13 1442.78 22.90 o -1 11 0 3380.70 3268.30 42.16 o -9 12 0 519.15 512.67 15.09 o -6 12 0 700.62 644.88 16.93 o -3 12 0 4384.24 4382.25 53.37 o 0 12 0 285.05 281.21 14.00 o -11 13 0 1682.25 1614.55 31.89 o -8 13 0 2807.34 2778.74 46.44 o -5 13 0 1534.83 1655.70 26.34 o -2 13 0 8275.47 8345.52 104.55 o -13 14 0 7246.71 7228.67 92.77 o -10 14 0 816.65 818.42 22.98 o -7 14 0 811.52 904.34 30.81 o -4 14 0 3008.53 3046.39 49.46 o -1 14 0 2995.70 3137.51 58.87 o -12 15 0 369.57 373.74 29.72 o -9 15 0 1139.67 1185.69 30.64 o -6 15 0 126.54 134.38 19.30 o -3 15 0 19.56 1.81 16.65 o 0 15 0 1113.79 1033.69 42.62 o -14 16 0 1335.44 1281.50 40.43 o -11 16 0 267.82 258.60 20.67 o -8 16 0 402.05 428.74 22.84 o -5 16 0 931.71 832.18 27.74 o -2 16 0 1832.59 1851.52 45.43 o -16 17 0 649.60 591.23 38.78 o -13 17 0 5403.96 5363.76 91.44 o -10 17 0 796.02 847.44 33.23 o -7 17 0 304.64 282.93 30.88 o -4 17 0 220.52 286.06 24.48 o -1 17 0 66.10 77.78 25.18 o -15 18 0 1376.24 1278.88 49.22 o -12 18 0 3965.72 4022.00 73.58 o -9 18 0 1877.56 1949.99 42.90 o -6 18 0 1168.04 1237.36 70.68 o -3 18 0 334.00 376.75 33.56 o 0 18 0 23.59 32.32 26.85 o -17 19 0 205.45 227.69 32.62 o -14 19 0 933.48 909.77 38.80 o -11 19 0 997.80 912.14 32.28 o -8 19 0 49.07 -5.36 16.11 o -5 19 0 1998.66 1839.74 49.44 o -2 19 0 41.20 17.46 27.22 o -19 20 0 551.42 588.80 46.56 o -16 20 0 13.68 -27.94 27.94 o -13 20 0 316.64 309.85 25.12 o -10 20 0 63.33 59.59 18.52 o -7 20 0 116.28 70.02 23.51 o -4 20 0 583.68 600.59 42.50 o -1 20 0 132.30 94.09 34.62 o -18 21 0 149.58 186.14 38.46 o -15 21 0 130.03 122.81 30.26 o -12 21 0 262.49 292.99 25.92 o -9 21 0 45.76 40.11 21.01 o -6 21 0 860.59 943.54 48.61 o -3 21 0 123.82 45.24 33.02 o 0 21 0 386.33 461.45 48.24 o -20 22 0 95.26 146.84 40.25 o -17 22 0 240.72 283.20 38.35 o -14 22 0 139.55 180.05 29.93 o -11 22 0 503.20 528.33 32.05 o -8 22 0 28.75 -1.79 25.62 o -5 22 0 189.55 194.42 36.86 o -2 22 0 473.56 417.75 45.51 o -19 23 0 299.40 377.23 45.51 o -16 23 0 1151.05 1066.86 54.37 o -13 23 0 835.70 871.62 39.40 o -10 23 0 352.32 378.45 35.82 o -7 23 0 697.78 785.50 52.37 o -4 23 0 705.08 818.23 53.54 o -15 24 0 38.24 58.49 32.21 o -12 24 0 570.32 753.07 40.03 o -9 24 0 359.00 331.82 57.72 o -1 1 1 8358.07 7766.85 120.24 o -3 2 1 2695.38 2793.98 41.90 o 0 2 1 18247.25 18020.29 454.51 o -5 3 1 19647.13 18939.43 188.26 o -2 3 1 28991.14 29473.13 382.66 o 1 3 1 30620.63 30312.94 310.28 o -7 4 1 22880.31 23196.29 203.90 o -4 4 1 1296.29 1402.66 23.21 o -1 4 1 23862.64 24189.39 369.03 o 2 4 1 4148.70 3926.85 42.83 o -9 5 1 6616.73 6955.97 68.25 o -6 5 1 14305.30 13320.52 205.97 o -3 5 1 12657.03 12104.44 169.56 o 0 5 1 4264.32 4238.44 49.72 o 3 5 1 1337.85 1491.14 21.47 o -11 6 1 1022.89 1110.63 21.42 o -8 6 1 11119.71 11800.30 117.34 o -5 6 1 683.21 636.68 14.21 o -2 6 1 17680.39 18021.80 188.86 o 1 6 1 9067.89 8158.55 112.15 o 4 6 1 9122.36 10076.44 148.95 o -13 7 1 498.12 508.98 16.87 o -10 7 1 6635.12 6486.41 68.29 o -7 7 1 3934.89 4146.26 117.49 o -4 7 1 10792.68 11470.79 141.50 o -1 7 1 18565.42 17598.44 168.91 o 2 7 1 292.83 322.90 15.14 o 5 7 1 1639.61 1535.12 23.86 o -15 8 1 156.95 139.66 15.85 o -12 8 1 2003.51 2062.13 29.81 o -9 8 1 12726.54 13699.16 136.20 o -6 8 1 4575.99 5119.38 61.50 o -3 8 1 4702.50 4931.41 58.43 o 0 8 1 1760.75 1594.14 23.20 o 3 8 1 2043.95 2122.72 35.92 o 6 8 1 1384.45 1342.29 26.66 o -17 9 1 3187.25 3289.15 65.34 o -14 9 1 7765.21 7493.17 79.62 o -11 9 1 7586.98 7451.34 86.84 o -8 9 1 1901.50 1889.58 30.19 o -5 9 1 9580.33 10810.31 185.11 o -2 9 1 7199.84 8175.37 84.11 o 1 9 1 1427.73 1353.16 21.75 o 4 9 1 683.97 759.55 19.89 o 7 9 1 351.30 340.03 21.42 o -19 10 1 898.56 933.63 30.34 o -16 10 1 322.67 398.94 26.15 o -13 10 1 2267.92 2225.43 41.89 o -10 10 1 506.54 519.19 14.78 o -7 10 1 1652.40 1542.30 39.38 o -4 10 1 19948.70 22601.33 325.12 o -1 10 1 3780.98 3833.97 45.74 o 2 10 1 1273.85 1241.50 21.98 o 5 10 1 1499.89 1419.43 29.32 o 8 10 1 1678.27 1625.51 47.21 o -21 11 1 320.52 348.88 27.19 o -18 11 1 352.71 346.22 23.10 o -15 11 1 1017.26 1019.79 44.11 o -12 11 1 742.01 757.21 19.07 o -9 11 1 10214.68 9934.87 140.18 o -6 11 1 358.52 343.97 12.11 o -3 11 1 139.00 233.22 10.85 o 0 11 1 4374.67 4165.87 47.40 o 3 11 1 5298.82 5214.82 64.99 o 6 11 1 735.31 680.03 27.86 o 9 11 1 1100.71 1099.32 35.94 o -23 12 1 223.54 220.12 27.82 o -20 12 1 606.34 647.49 30.90 o -17 12 1 559.08 497.63 27.95 o -14 12 1 9904.10 10127.11 247.96 o -11 12 1 1587.61 1525.49 30.02 o -8 12 1 8766.33 8499.16 200.70 o -5 12 1 3226.68 3266.01 99.36 o -2 12 1 1661.44 1591.08 24.60 o 1 12 1 1872.45 1910.04 29.93 o 4 12 1 942.51 919.37 29.71 o 7 12 1 22.96 25.26 18.60 o 10 12 1 139.19 141.09 28.72 o -22 13 1 214.18 193.73 29.37 o -19 13 1 1688.77 1596.51 45.87 o -16 13 1 147.58 110.76 19.29 o -13 13 1 2733.95 2813.96 46.76 o -10 13 1 649.60 654.76 31.32 o -7 13 1 2202.70 2146.72 43.17 o -4 13 1 1797.18 1704.15 33.67 o -1 13 1 12260.41 12139.49 141.72 o 2 13 1 10886.21 10567.72 129.65 o 5 13 1 1287.99 1261.42 42.61 o 8 13 1 381.37 416.86 32.79 o 11 13 1 291.40 357.73 37.43 o -24 14 1 375.99 372.36 44.73 o -21 14 1 87.66 65.70 30.04 o -18 14 1 2771.08 2698.49 71.01 o -15 14 1 2521.48 2340.51 62.54 o -12 14 1 1206.55 1239.93 49.38 o -9 14 1 1289.98 1248.54 33.50 o -6 14 1 1407.06 1398.46 34.88 o -3 14 1 1135.47 1008.59 36.25 o 0 14 1 4299.20 4049.39 70.96 o 3 14 1 1340.13 1220.34 47.57 o 6 14 1 71.28 72.64 24.32 o 9 14 1 188.94 206.95 33.37 o -23 15 1 110.28 133.01 35.41 o -20 15 1 237.53 160.04 31.42 o -17 15 1 625.83 624.12 38.07 o -14 15 1 2692.75 2675.89 68.85 o -11 15 1 12743.73 13069.03 217.55 o -8 15 1 1803.61 1849.97 41.80 o -5 15 1 421.06 382.87 31.74 o -2 15 1 231.29 218.70 28.71 o 1 15 1 4395.79 4147.37 90.01 o 4 15 1 176.14 147.64 35.01 o 7 15 1 197.37 213.21 36.79 o -22 16 1 357.87 445.75 52.01 o -19 16 1 498.02 495.06 39.12 o -16 16 1 251.56 249.27 30.44 o -13 16 1 1142.67 1186.43 37.27 o -10 16 1 3832.53 3846.04 116.53 o -7 16 1 2185.86 2201.01 52.31 o -4 16 1 73.52 68.85 15.27 o -1 16 1 459.38 437.44 27.02 o 2 16 1 245.81 247.84 31.77 o 5 16 1 415.11 524.87 47.23 o 8 16 1 484.00 538.47 47.74 o -24 17 1 337.11 372.74 45.60 o -21 17 1 42.95 37.18 31.17 o -18 17 1 566.86 594.89 41.14 o -15 17 1 842.60 799.28 42.60 o -12 17 1 721.98 678.63 50.51 o -9 17 1 5145.92 5096.61 126.34 o -6 17 1 15.20 7.82 15.43 o -3 17 1 514.43 545.15 30.26 o 0 17 1 88.48 69.72 26.44 o 3 17 1 91.38 102.20 33.28 o 6 17 1 210.96 234.55 41.02 o -23 18 1 50.35 45.09 38.12 o -20 18 1 519.69 591.23 46.51 o -17 18 1 784.72 805.35 50.93 o -14 18 1 1273.72 1296.58 40.44 o -11 18 1 896.98 831.12 33.97 o -8 18 1 1539.56 1496.83 35.48 o -5 18 1 166.52 127.59 22.01 o -2 18 1 550.92 560.89 39.68 o 1 18 1 10.47 -3.60 31.03 o 4 18 1 266.35 282.79 54.76 o -22 19 1 74.37 70.19 46.73 o -19 19 1 892.04 841.34 48.96 o -16 19 1 34.52 -2.41 27.22 o -13 19 1 178.51 156.77 23.75 o -10 19 1 322.77 360.19 27.91 o -7 19 1 1284.63 1197.16 40.19 o -4 19 1 461.18 480.17 31.90 o -1 19 1 41.53 -7.14 28.00 o 2 19 1 403.92 442.14 71.73 o -21 20 1 104.67 149.17 36.79 o -18 20 1 183.49 173.44 34.92 o -15 20 1 67.07 92.64 24.43 o -12 20 1 1443.16 1485.91 48.07 o -9 20 1 44.05 4.57 19.23 o -6 20 1 793.50 796.06 37.15 o -3 20 1 480.61 506.12 41.71 o 0 20 1 289.35 270.14 39.69 o -20 21 1 476.66 597.85 103.59 o -17 21 1 449.73 523.78 43.42 o -14 21 1 32.21 21.79 24.47 o -11 21 1 368.19 371.83 26.52 o -8 21 1 26.38 16.51 24.07 o -5 21 1 565.55 522.75 82.52 o -2 21 1 87.28 82.69 34.39 o -19 22 1 1254.67 1332.50 60.18 o -16 22 1 715.52 851.14 49.70 o -13 22 1 248.18 269.88 29.82 o -10 22 1 447.70 512.89 35.22 o -7 22 1 34.12 39.33 27.41 o -4 22 1 105.30 51.93 34.41 o -18 23 1 19.36 21.19 35.58 o -15 23 1 699.84 721.72 61.79 o -12 23 1 70.64 19.71 34.68 o -9 23 1 842.86 887.27 61.93 o -6 23 1 79.55 58.73 34.61 o -17 24 1 5.44 -0.28 37.63 o -14 24 1 37.31 82.62 35.41 o -11 24 1 212.39 261.52 35.04 o -8 24 1 8.31 9.83 37.95 o 0 1 2 5916.49 5919.67 63.51 o -2 2 2 8848.39 8776.14 92.18 o 1 2 2 34011.30 35256.04 521.92 o -4 3 2 31519.92 31998.92 280.10 o -1 3 2 2811.72 2978.69 42.49 o 2 3 2 8107.30 7923.52 79.42 o -6 4 2 20922.29 20270.59 191.46 o -3 4 2 32842.23 32663.52 381.13 o 0 4 2 5604.86 5857.87 59.85 o 3 4 2 7441.09 7964.22 81.54 o -8 5 2 5585.82 5985.71 60.30 o -5 5 2 4779.50 4794.78 51.34 o -2 5 2 18599.58 18199.20 309.39 o 1 5 2 532.55 558.04 13.10 o 4 5 2 10545.90 11459.70 115.64 o -10 6 2 14883.77 16407.76 141.82 o -7 6 2 16599.04 16206.16 173.08 o -4 6 2 3687.46 3438.92 74.07 o -1 6 2 11801.78 11349.92 138.55 o 2 6 2 5349.28 5905.26 93.61 o 5 6 2 193.35 222.01 12.72 o -12 7 2 3126.28 3144.12 43.69 o -9 7 2 5262.86 5908.28 60.92 o -6 7 2 9308.34 8683.37 151.77 o -3 7 2 16740.36 17039.04 282.51 o 0 7 2 6122.66 6193.03 98.50 o 3 7 2 1548.66 1433.95 23.98 o 6 7 2 1711.57 1656.58 30.11 o -14 8 2 1235.03 1130.85 32.78 o -11 8 2 817.62 913.19 18.98 o -8 8 2 1663.09 1531.55 30.10 o -5 8 2 1178.51 1317.10 27.60 o -2 8 2 13415.97 13788.42 229.96 o 1 8 2 2167.53 2129.73 35.42 o 4 8 2 7449.39 7169.65 73.76 o 7 8 2 1680.88 1701.50 32.06 o -16 9 2 3153.02 3096.69 50.63 o -13 9 2 714.16 644.54 17.87 o -10 9 2 4023.43 3991.72 48.18 o -7 9 2 25.66 16.77 6.48 o -4 9 2 4152.70 4460.39 64.95 o -1 9 2 10126.98 10883.59 133.72 o 2 9 2 7967.71 7913.23 113.00 o 5 9 2 1106.92 1070.99 22.13 o 8 9 2 3601.39 3597.25 79.49 o -18 10 2 914.14 885.89 31.23 o -15 10 2 416.64 419.04 17.61 o -12 10 2 974.68 831.14 20.33 o -9 10 2 774.39 707.07 36.03 o -6 10 2 4823.27 5305.83 127.60 o -3 10 2 6394.91 6349.88 153.94 o 0 10 2 608.78 621.45 16.86 o 3 10 2 268.79 245.92 12.95 o 6 10 2 3537.21 3607.34 70.60 o 9 10 2 458.22 535.30 25.52 o -20 11 2 212.65 189.46 25.20 o -17 11 2 156.78 142.71 18.66 o -14 11 2 866.83 807.92 28.29 o -11 11 2 2237.52 2175.23 36.88 o -8 11 2 3046.08 3218.07 61.56 o -5 11 2 1996.90 2262.41 115.55 o -2 11 2 6753.91 6530.54 120.79 o 1 11 2 1918.56 1874.22 30.48 o 4 11 2 12385.54 12432.28 219.17 o 7 11 2 321.29 345.01 35.09 o 10 11 2 399.14 369.55 31.36 o -22 12 2 469.37 528.36 36.27 o -19 12 2 934.15 982.85 37.68 o -16 12 2 88.19 110.31 19.37 o -13 12 2 9796.04 10015.99 120.05 o -10 12 2 1358.33 1314.26 33.32 o -7 12 2 1973.55 1807.86 42.44 o -4 12 2 1810.50 1858.39 34.93 o -1 12 2 1790.43 1748.71 42.02 o 2 12 2 638.48 629.92 26.54 o 5 12 2 301.10 307.97 26.30 o 8 12 2 1139.31 1214.33 42.09 o 11 12 2 17.59 0.46 28.06 o -24 13 2 324.07 415.88 71.08 o -21 13 2 49.84 -14.94 29.89 o -18 13 2 229.65 191.21 29.39 o -15 13 2 119.81 143.03 19.17 o -12 13 2 1535.20 1707.89 41.01 o -9 13 2 159.60 193.02 23.56 o -6 13 2 414.54 414.86 21.59 o -3 13 2 1585.79 1646.77 37.50 o 0 13 2 2519.93 2582.85 45.86 o 3 13 2 2157.61 2153.86 48.84 o 6 13 2 145.44 174.07 31.88 o 9 13 2 457.57 409.62 30.53 o -23 14 2 597.73 635.65 56.98 o -20 14 2 1110.34 994.75 53.52 o -17 14 2 852.76 834.50 42.44 o -14 14 2 3786.38 3640.84 66.39 o -11 14 2 7373.46 7249.53 138.87 o -8 14 2 1341.13 1263.24 53.33 o -5 14 2 6029.33 5759.59 141.68 o -2 14 2 6975.66 7057.11 142.35 o 1 14 2 2445.92 2356.53 54.34 o 4 14 2 1035.41 1018.28 45.25 o 7 14 2 91.66 91.14 31.77 o 10 14 2 59.38 105.30 38.15 o -22 15 2 18.24 32.06 31.31 o -19 15 2 97.62 49.89 27.02 o -16 15 2 447.72 420.84 52.86 o -13 15 2 9771.57 9697.30 175.93 o -10 15 2 996.36 912.67 31.42 o -7 15 2 67.63 33.44 14.45 o -4 15 2 1388.09 1290.90 58.64 o -1 15 2 2165.66 1962.69 46.82 o 2 15 2 1084.35 1025.20 45.26 o 5 15 2 29.68 21.46 28.72 o 8 15 2 525.15 569.62 46.97 o -24 16 2 35.14 -24.89 37.13 o -21 16 2 599.94 669.63 60.11 o -18 16 2 265.75 245.20 31.96 o -15 16 2 2185.35 2160.78 50.77 o -12 16 2 142.30 142.54 20.39 o -9 16 2 33.27 10.53 26.59 o -6 16 2 443.59 505.13 26.51 o -3 16 2 284.32 282.23 20.81 o 0 16 2 487.31 544.58 30.66 o 3 16 2 32.58 -5.31 26.42 o 6 16 2 776.37 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