#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/95/2219540.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_2219540_Fobs loop_ _publ_author_name 'Lu, Jiu-Fu' _publ_section_title ; N'-(5-Bromo-2-methoxybenzylidene)-2-hydroxybenzohydrazide ; _journal_coeditor_code CI2679 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2048 _journal_volume 64 _journal_year 2008 _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 15.5300 _cell_length_b 15.5300 _cell_length_c 25.3080 _exptl_crystal_F_000 2816.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file ci2679Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in I41/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 972.95 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+3/4, x+1/4, z+1/4' '-x+1/2, -y, z+1/2' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-y+5/4, x+3/4, z+3/4' '-x+1, -y+1/2, z+1' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'y-3/4, -x-1/4, -z-1/4' 'x-1/2, y, -z-1/2' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' 'x, y+1/2, -z' '-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 0 2 0 2776.72 2495.43 94.70 o 2 2 0 41124.26 49903.31 1376.15 o -2 4 0 946625.81 864237.25 33300.61 o 0 4 0 955.67 937.41 67.60 o 2 4 0 55150.69 62591.77 1726.81 o 4 4 0 131401.67 140767.81 3857.26 o -4 6 0 287.11 252.02 78.84 o -2 6 0 27273.88 27230.67 773.81 o 0 6 0 6785.20 6575.79 216.57 o 2 6 0 18846.62 15599.35 460.97 o 4 6 0 277.13 465.41 140.23 o 6 6 0 10303.92 10268.95 376.29 o -6 8 0 21946.89 23207.22 690.03 o -4 8 0 60191.80 60597.05 1690.52 o -2 8 0 1259.57 1258.87 157.30 o 0 8 0 18797.22 19007.25 562.15 o 2 8 0 15629.41 15607.28 473.54 o 4 8 0 6368.46 6952.48 255.95 o 6 8 0 28.66 49.89 100.90 o 8 8 0 2303.66 2153.10 180.49 o -8 10 0 592.85 914.00 212.94 o -6 10 0 730.00 867.63 346.61 o -4 10 0 16110.72 15122.39 625.37 o -2 10 0 81.18 27.92 139.02 o 0 10 0 136.88 -10.73 115.61 o 2 10 0 114.62 328.04 116.76 o 4 10 0 2671.10 2723.25 163.57 o 6 10 0 3532.50 3250.85 277.79 o 8 10 0 4.20 -135.06 172.22 o 10 10 0 236.24 452.09 209.04 o -10 12 0 39.94 166.04 229.09 o -8 12 0 2051.28 2482.31 288.54 o -6 12 0 1088.59 1079.62 237.38 o -4 12 0 56.07 -36.67 191.08 o -2 12 0 8402.67 8175.19 612.60 o 0 12 0 248.84 131.61 180.01 o 2 12 0 759.54 660.60 154.28 o 4 12 0 379.58 314.96 152.18 o 6 12 0 244.80 191.05 141.40 o 8 12 0 374.93 638.48 202.60 o 10 12 0 431.90 840.04 365.47 o 12 12 0 64.37 273.25 287.91 o -12 14 0 7.48 -94.23 271.04 o -10 14 0 38.73 26.80 269.21 o -8 14 0 193.95 232.40 251.81 o -6 14 0 801.68 1144.51 265.83 o -4 14 0 21.77 -105.29 222.78 o -2 14 0 1016.82 909.73 281.50 o 0 14 0 963.66 710.96 278.78 o 2 14 0 420.73 333.97 213.98 o 4 14 0 38.07 -59.59 206.13 o 6 14 0 38.42 -64.77 200.18 o 8 14 0 37.13 19.31 259.36 o 10 14 0 13.23 -42.05 290.69 o 12 14 0 35.90 247.19 335.25 o 14 14 0 21.22 -140.58 381.65 o -10 16 0 99.31 -357.48 292.33 o -8 16 0 303.64 699.73 308.09 o -6 16 0 4.18 214.17 280.63 o -4 16 0 297.97 469.62 276.66 o -2 16 0 1.17 133.33 253.85 o 0 16 0 238.47 300.10 259.19 o 2 16 0 902.76 895.08 264.06 o 4 16 0 210.72 -136.76 380.71 o 6 16 0 15.61 -856.55 596.09 o 8 16 0 35.56 447.21 394.16 o 10 16 0 9.32 388.25 443.90 o -8 18 0 123.49 15.52 430.78 o -6 18 0 31.88 -154.44 311.36 o -4 18 0 107.99 -206.95 309.13 o -2 18 0 10.70 -147.56 284.44 o 0 18 0 30.42 -202.35 272.19 o 2 18 0 0.97 -106.21 273.52 o 4 18 0 3.85 72.12 453.90 o 6 18 0 142.92 822.53 748.25 o 0 1 1 633.13 447.27 18.74 o -1 2 1 3108.83 3447.94 82.89 o 1 2 1 11976.58 10453.82 212.42 o -2 3 1 118414.13 121202.80 2346.00 o 0 3 1 192943.73 191261.50 4030.81 o 2 3 1 764.19 467.43 32.38 o -3 4 1 982.00 757.74 43.53 o -1 4 1 147819.95 159986.70 3400.40 o 1 4 1 133819.78 132828.02 2676.33 o 3 4 1 30306.87 32503.74 644.23 o -4 5 1 15741.02 14736.19 308.86 o -2 5 1 5864.30 5848.37 144.91 o 0 5 1 156.01 121.98 32.72 o 2 5 1 2111.41 2765.23 83.48 o 4 5 1 3725.46 3310.15 103.14 o -5 6 1 1605.10 1892.76 102.77 o -3 6 1 5916.80 5908.31 154.59 o -1 6 1 9024.82 11294.73 256.16 o 1 6 1 24089.71 23046.55 485.71 o 3 6 1 2806.80 3010.36 95.35 o 5 6 1 11363.12 10199.63 367.80 o -6 7 1 2125.18 2273.50 97.11 o -4 7 1 23728.34 23866.11 491.26 o -2 7 1 16390.56 15046.21 335.13 o 0 7 1 7869.47 7570.32 177.64 o 2 7 1 5116.13 4899.70 132.17 o 4 7 1 6915.73 7403.97 183.06 o 6 7 1 5544.33 5112.99 148.15 o -7 8 1 34.43 -72.44 79.09 o -5 8 1 2034.07 2012.26 111.96 o -3 8 1 84143.12 83931.39 1910.19 o -1 8 1 9282.73 8986.59 223.57 o 1 8 1 14835.37 15147.89 325.82 o 3 8 1 2040.37 2606.80 102.75 o 5 8 1 6752.07 6183.78 170.84 o 7 8 1 2158.75 2310.11 109.75 o -8 9 1 470.88 468.71 126.95 o -6 9 1 1183.06 979.83 114.35 o -4 9 1 211.16 262.40 79.28 o -2 9 1 2255.60 2446.45 104.70 o 0 9 1 401.50 470.46 60.68 o 2 9 1 358.46 262.36 67.44 o 4 9 1 533.19 640.36 80.01 o 6 9 1 149.84 141.99 78.86 o 8 9 1 24.67 67.74 105.06 o -9 10 1 166.94 306.67 135.63 o -7 10 1 1376.96 1228.87 148.36 o -5 10 1 399.49 353.93 123.26 o -3 10 1 411.65 470.77 102.29 o -1 10 1 50.58 -20.43 80.31 o 1 10 1 5223.88 5134.17 162.48 o 3 10 1 15.15 12.41 73.11 o 5 10 1 1358.90 1358.98 100.55 o 7 10 1 198.08 216.41 90.44 o 9 10 1 1448.36 1375.26 153.87 o -10 11 1 34.80 96.07 156.86 o -8 11 1 337.41 360.57 148.30 o -6 11 1 3763.97 4095.76 278.20 o -4 11 1 486.16 619.35 136.98 o -2 11 1 372.68 340.42 122.80 o 0 11 1 499.66 485.55 97.22 o 2 11 1 3215.01 3271.90 165.39 o 4 11 1 343.07 306.58 88.25 o 6 11 1 1.62 -16.17 91.19 o 8 11 1 27.44 -44.55 129.57 o 10 11 1 10.96 -61.30 144.00 o -11 12 1 1.96 133.85 167.97 o -9 12 1 148.04 -122.15 155.23 o -7 12 1 181.92 243.13 151.92 o -5 12 1 10248.40 10091.42 479.26 o -3 12 1 14.93 -109.21 129.09 o -1 12 1 0.33 4.33 131.01 o 1 12 1 1373.71 1491.87 136.76 o 3 12 1 5.65 -11.73 117.10 o 5 12 1 1892.90 2032.55 139.18 o 7 12 1 63.96 164.56 127.09 o 9 12 1 199.17 163.27 143.27 o 11 12 1 19.15 -6.94 159.32 o -12 13 1 15.74 145.23 186.00 o -10 13 1 168.01 384.69 175.55 o -8 13 1 62.49 -162.88 160.53 o -6 13 1 9.31 -26.56 151.03 o -4 13 1 570.29 607.68 158.50 o -2 13 1 36.59 44.37 140.12 o 0 13 1 60.49 42.52 138.46 o 2 13 1 23.41 -16.50 134.33 o 4 13 1 11.52 24.49 109.81 o 6 13 1 41.26 214.40 125.14 o 8 13 1 0.51 47.45 176.58 o 10 13 1 60.10 233.06 166.01 o 12 13 1 8.55 202.47 185.71 o -13 14 1 10.46 -239.20 200.74 o -11 14 1 10.01 -21.47 194.02 o -9 14 1 141.53 49.13 182.91 o -7 14 1 25.04 -81.34 171.64 o -5 14 1 437.98 277.46 172.22 o -3 14 1 28.37 -66.14 156.07 o -1 14 1 234.14 177.81 155.72 o 1 14 1 129.19 284.90 155.86 o 3 14 1 314.08 267.04 149.54 o 5 14 1 44.39 140.20 136.62 o 7 14 1 52.57 242.26 179.70 o 9 14 1 41.31 -85.85 194.98 o 11 14 1 5.00 401.17 231.76 o 13 14 1 25.10 14.68 251.86 o -12 15 1 10.47 -306.30 204.20 o -10 15 1 29.22 43.26 200.77 o -8 15 1 2.32 -263.90 191.90 o -6 15 1 159.46 -1.39 183.18 o -4 15 1 90.15 -255.10 173.00 o -2 15 1 83.28 -26.99 165.93 o 0 15 1 591.47 740.19 175.49 o 2 15 1 205.42 270.77 165.32 o 4 15 1 5.40 -209.69 151.81 o 6 15 1 126.94 49.46 232.89 o 8 15 1 30.25 -21.25 219.47 o 10 15 1 6.20 -160.65 218.02 o 12 15 1 2.50 152.55 253.24 o -11 16 1 1.56 39.09 218.91 o -9 16 1 52.06 37.95 206.96 o -7 16 1 588.09 303.71 224.43 o -5 16 1 0.50 -112.15 220.71 o -3 16 1 8.85 -35.36 185.34 o -1 16 1 95.62 40.71 178.94 o 1 16 1 33.32 264.95 177.52 o 3 16 1 177.34 -65.73 168.54 o 5 16 1 57.23 -26.07 180.33 o 7 16 1 90.45 76.43 258.86 o 9 16 1 0.54 -228.99 274.27 o 11 16 1 3.38 -139.84 319.74 o -10 17 1 26.58 -67.45 287.86 o -8 17 1 6.40 98.23 216.73 o -6 17 1 80.59 -5.28 208.34 o -4 17 1 137.53 -144.52 199.81 o -2 17 1 132.46 314.36 195.18 o 0 17 1 0.04 -276.23 184.16 o 2 17 1 22.91 33.05 187.00 o 4 17 1 183.24 374.40 199.10 o 6 17 1 249.42 184.27 307.69 o 8 17 1 0.17 379.88 360.10 o 10 17 1 27.15 -38.88 459.83 o -7 18 1 150.74 394.00 233.90 o -5 18 1 5.14 72.26 245.57 o -3 18 1 24.38 -55.99 232.75 o -1 18 1 14.01 109.30 224.37 o 1 18 1 9.19 -146.43 212.33 o 3 18 1 3.82 -112.37 217.61 o 5 18 1 0.13 -495.83 330.56 o 7 18 1 0.73 189.40 358.44 o -4 19 1 18.37 -242.82 252.08 o -2 19 1 12.44 -106.80 261.10 o 0 19 1 18.52 380.89 235.46 o 2 19 1 2.80 -63.46 225.44 o 4 19 1 1.29 -369.75 439.54 o 1 1 2 63949.32 66807.89 1292.83 o 0 2 2 940.21 1253.99 50.76 o 2 2 2 1836.11 1531.03 45.24 o -1 3 2 22040.45 23073.54 502.91 o 1 3 2 2304.02 2472.70 64.72 o 3 3 2 32440.74 32635.35 643.73 o -2 4 2 101464.99 102380.62 2076.35 o 0 4 2 104601.68 107626.26 2085.76 o 2 4 2 70255.77 71904.66 1401.39 o 4 4 2 20.02 26.29 39.10 o -3 5 2 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448.88 193.38 o -3 15 2 1.44 -96.64 168.42 o -1 15 2 128.03 246.59 169.36 o 1 15 2 53.50 -64.92 159.72 o 3 15 2 396.69 492.81 162.66 o 5 15 2 3.51 -145.45 174.52 o 7 15 2 0.85 242.26 215.95 o 9 15 2 26.59 -152.93 230.06 o 11 15 2 9.08 40.53 232.23 o -10 16 2 2.55 -64.66 211.24 o -8 16 2 24.65 254.54 204.79 o -6 16 2 9.54 6.43 193.78 o -4 16 2 6.89 -225.71 183.66 o -2 16 2 85.99 88.67 186.16 o 0 16 2 5.34 -156.14 177.87 o 2 16 2 88.42 163.62 177.21 o 4 16 2 10.30 -1.63 172.53 o 6 16 2 64.81 236.61 449.66 o 8 16 2 3.72 277.69 326.62 o 10 16 2 1.23 -68.31 292.87 o -9 17 2 64.31 46.00 221.70 o -7 17 2 0.20 206.03 219.47 o -5 17 2 120.22 -307.02 204.68 o -3 17 2 1.38 5.45 199.45 o -1 17 2 3.13 218.57 191.47 o 1 17 2 24.47 -16.89 205.43 o 3 17 2 2.83 -102.55 203.77 o 5 17 2 220.58 128.99 284.61 o 7 17 2 161.03 1075.04 547.84 o 9 17 2 15.73 64.87 362.46 o -8 18 2 11.68 -626.73 417.82 o -6 18 2 51.05 83.20 249.54 o -4 18 2 15.49 -44.94 238.79 o -2 18 2 4.95 208.52 237.97 o 0 18 2 0.07 -129.32 223.23 o 2 18 2 5.50 133.65 222.13 o 4 18 2 16.86 -186.07 222.64 o 6 18 2 4.51 157.09 417.18 o -5 19 2 5.09 -180.87 423.22 o -3 19 2 1.34 -275.19 242.99 o -1 19 2 2.80 -54.50 234.64 o 1 19 2 0.30 -80.33 232.87 o 3 19 2 3.05 -45.72 241.91 o 5 19 2 3.78 161.11 491.37 o 0 1 3 503.59 579.32 23.57 o -1 2 3 4424.64 5074.03 120.29 o 1 2 3 10588.39 11114.21 225.12 o -2 3 3 5212.06 6802.14 163.02 o 0 3 3 73872.80 79932.01 1611.71 o 2 3 3 60.98 139.36 32.60 o -3 4 3 15858.57 14462.83 298.76 o -1 4 3 560.77 485.69 35.64 o 1 4 3 18512.31 21619.56 433.55 o 3 4 3 27107.29 29221.10 579.91 o -4 5 3 5579.41 4933.61 127.26 o -2 5 3 29021.89 26569.94 589.11 o 0 5 3 9791.22 9416.32 203.02 o 2 5 3 50.54 175.14 41.49 o 4 5 3 17484.02 18401.15 379.95 o -5 6 3 6069.69 6367.96 161.91 o -3 6 3 34.93 149.49 55.63 o -1 6 3 233.32 285.99 44.66 o 1 6 3 14388.92 12418.35 265.22 o 3 6 3 3919.71 3114.56 99.16 o 5 6 3 129.41 171.17 57.51 o -6 7 3 89.50 -10.39 63.97 o -4 7 3 16135.77 16390.19 367.63 o -2 7 3 2841.82 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