#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225281.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_2225281_Fobs loop_ _publ_author_name 'Suleiman Gwaram, Nura' 'Khaledi, Hamid' 'Mohd Ali, Hapipah' 'Robinson, Ward T.' 'Abdulla, Mahmood A.' _publ_section_title ; N'-[1-(5-Bromo-2-hydroxyphenyl)ethylidene]-3,4,5-trihydroxybenzohydrazide dimethyl sulfoxide solvate trihydrate ; _journal_coeditor_code HG2645 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o721 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.061 _cell_angle_gamma 90.000 _cell_length_a 21.5690 _cell_length_b 7.0302 _cell_length_c 28.4771 _exptl_crystal_F_000 2112.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file hg2645Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SN6_623 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 746.12 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 1745.89 1953.83 112.36 o 6 0 0 34272.23 33061.29 400.64 o 8 0 0 1961.12 1478.85 128.82 o 10 0 0 5335.82 5646.41 229.26 o 12 0 0 115.17 101.58 123.71 o 14 0 0 12916.20 12782.45 366.02 o 16 0 0 1031.86 1337.25 181.88 o 18 0 0 669.12 789.94 145.64 o 20 0 0 7342.87 7582.56 283.03 o 22 0 0 19191.47 19747.54 774.61 o 24 0 0 10977.80 11452.11 373.16 o 1 1 0 3137.53 3267.67 51.62 o 3 1 0 9799.24 9094.96 83.87 o 5 1 0 20223.00 21974.58 210.70 o 7 1 0 1640.39 1716.22 86.90 o 9 1 0 303.98 395.67 65.87 o 11 1 0 159.99 243.15 75.71 o 13 1 0 2436.93 2630.06 199.78 o 15 1 0 1515.61 1457.23 111.49 o 17 1 0 15978.74 15643.33 266.78 o 19 1 0 13618.55 13241.65 310.61 o 21 1 0 1571.83 1968.13 236.78 o 23 1 0 1470.57 1570.72 263.89 o 0 2 0 57944.19 57985.08 337.90 o 2 2 0 97008.29 100815.16 449.31 o 4 2 0 20.13 8.83 42.63 o 6 2 0 5056.64 4928.00 118.27 o 8 2 0 1942.28 1883.65 113.28 o 10 2 0 2875.90 3116.78 121.01 o 12 2 0 476.22 538.64 113.45 o 14 2 0 3336.56 3462.31 207.75 o 16 2 0 3648.90 3733.49 157.51 o 18 2 0 42.16 136.66 108.49 o 20 2 0 23.28 -80.58 147.56 o 22 2 0 1513.00 1067.30 206.50 o 24 2 0 340.02 507.98 203.55 o 1 3 0 20560.04 19959.44 160.52 o 3 3 0 17559.26 17222.43 170.77 o 5 3 0 18340.17 17674.75 191.26 o 7 3 0 6074.34 6261.16 184.46 o 9 3 0 15344.53 15384.82 177.60 o 11 3 0 62.35 -19.30 224.84 o 13 3 0 12430.23 12109.98 219.86 o 15 3 0 4259.00 4054.15 166.36 o 17 3 0 9345.62 9671.13 673.60 o 19 3 0 38844.21 39140.49 589.26 o 21 3 0 5882.43 5753.05 290.84 o 23 3 0 2500.80 2513.43 332.26 o 0 4 0 26872.47 26445.31 269.63 o 2 4 0 33037.69 32900.67 264.38 o 4 4 0 1984.96 1971.26 121.88 o 6 4 0 9025.59 8489.75 197.73 o 8 4 0 329.54 366.38 73.32 o 10 4 0 1604.07 1715.46 100.71 o 12 4 0 202.31 33.81 115.51 o 14 4 0 4771.46 5008.58 351.84 o 16 4 0 170.43 214.92 165.25 o 18 4 0 14635.45 14264.19 386.04 o 20 4 0 2472.77 2749.49 252.80 o 1 5 0 412.87 388.51 69.93 o 3 5 0 1556.49 1500.66 97.04 o 5 5 0 1.06 24.85 70.61 o 7 5 0 602.65 781.16 95.60 o 9 5 0 8454.58 8709.57 269.71 o 11 5 0 369.05 534.52 146.81 o 13 5 0 768.70 863.38 160.29 o 15 5 0 1186.62 1310.03 183.58 o 17 5 0 63.95 161.75 168.62 o 19 5 0 383.38 590.36 196.93 o 0 6 0 11211.29 11031.38 283.10 o 2 6 0 13207.62 12983.39 214.28 o 4 6 0 2782.34 2970.28 149.58 o 6 6 0 2669.54 2797.40 146.77 o 8 6 0 50.63 222.68 172.80 o 10 6 0 4300.39 4633.76 362.05 o 12 6 0 364.63 206.13 157.41 o 14 6 0 525.58 605.57 199.18 o 16 6 0 8623.13 8357.47 333.17 o 1 7 0 10033.32 9748.14 435.26 o 3 7 0 4608.90 4936.49 367.16 o 5 7 0 4505.53 4557.44 240.80 o 7 7 0 1619.53 2034.44 195.78 o 9 7 0 444.73 639.64 168.82 o 11 7 0 324.35 209.89 180.46 o 13 7 0 1181.37 1069.13 279.77 o -23 1 1 287.76 356.84 261.65 o -21 1 1 1903.35 2042.55 139.57 o -19 1 1 15190.86 14206.55 361.21 o -17 1 1 42134.98 41383.16 411.06 o -15 1 1 32019.71 31056.32 332.80 o -13 1 1 4062.09 3893.19 135.25 o -11 1 1 15438.74 15152.08 201.21 o -9 1 1 145570.30 149095.97 762.84 o -7 1 1 27621.99 28580.79 229.01 o -5 1 1 472.19 515.53 40.56 o -3 1 1 32780.46 35164.71 620.54 o -1 1 1 32.98 -19.95 22.56 o 1 1 1 4618.01 5053.76 61.32 o 3 1 1 8579.66 9341.40 154.19 o 5 1 1 16599.21 17717.21 252.29 o 7 1 1 76493.91 75111.83 475.19 o 9 1 1 7145.21 8050.28 151.61 o 11 1 1 23024.68 23120.09 254.24 o 13 1 1 27093.92 26744.18 337.75 o 15 1 1 1131.27 1158.54 111.03 o 17 1 1 680.15 722.97 116.33 o 19 1 1 876.68 697.76 131.23 o 21 1 1 3735.37 3733.60 191.53 o 23 1 1 10823.65 10700.82 298.99 o -24 2 1 191.21 262.07 193.66 o -22 2 1 432.91 430.64 182.26 o -20 2 1 179.75 316.77 278.06 o -18 2 1 3265.99 3233.18 158.57 o -16 2 1 1076.22 1165.91 113.70 o -14 2 1 33030.73 31945.66 454.85 o -12 2 1 33975.39 34628.11 590.56 o -10 2 1 34312.39 36504.52 240.41 o -8 2 1 55612.35 57504.16 473.35 o -6 2 1 18902.95 18393.71 365.81 o -4 2 1 33.75 65.09 46.77 o -2 2 1 35129.41 37387.51 225.16 o 0 2 1 58638.77 61512.68 387.02 o 2 2 1 5765.49 6093.57 93.12 o 4 2 1 59846.82 57974.20 300.65 o 6 2 1 17294.40 17730.53 147.52 o 8 2 1 6054.35 5415.51 164.77 o 10 2 1 69689.25 70266.65 472.40 o 12 2 1 8343.42 8240.97 279.00 o 14 2 1 910.58 967.48 115.82 o 16 2 1 11449.87 11038.39 231.40 o 18 2 1 6304.64 6198.90 204.27 o 20 2 1 3016.75 3144.34 175.11 o 22 2 1 2080.54 1993.14 226.05 o 24 2 1 10547.08 10404.12 386.17 o -23 3 1 129.99 332.63 199.70 o -21 3 1 1247.96 1363.77 217.86 o -19 3 1 639.48 551.80 244.58 o -17 3 1 262.02 275.30 145.98 o -15 3 1 401.03 371.67 124.53 o -13 3 1 266.05 297.15 112.94 o -11 3 1 16775.02 16580.21 225.17 o -9 3 1 6992.77 6796.85 177.46 o -7 3 1 3927.87 4058.15 114.58 o -5 3 1 75.08 -18.11 84.25 o -3 3 1 825.98 755.33 88.06 o -1 3 1 3643.97 3866.82 80.17 o 1 3 1 17811.30 17738.49 150.91 o 3 3 1 9036.10 8874.74 125.30 o 5 3 1 1313.90 1594.65 85.02 o 7 3 1 2274.66 2171.64 79.14 o 9 3 1 8658.06 8032.79 440.65 o 11 3 1 9861.38 10257.34 273.17 o 13 3 1 789.54 1037.96 106.98 o 15 3 1 68.74 232.75 117.69 o 17 3 1 71.51 357.49 166.12 o 19 3 1 365.19 352.03 166.78 o 21 3 1 215.60 -155.35 163.58 o 23 3 1 104.50 -23.27 195.82 o -22 4 1 632.99 572.71 212.70 o -20 4 1 2578.67 2410.99 239.36 o -18 4 1 4251.29 3898.42 438.94 o -16 4 1 1615.06 1724.70 194.75 o -14 4 1 2383.85 2211.05 194.74 o -12 4 1 35256.08 34619.08 640.31 o -10 4 1 9666.73 9680.29 320.67 o -8 4 1 10248.33 10314.51 266.70 o -6 4 1 7428.00 7341.22 184.12 o -4 4 1 2229.02 2293.22 93.87 o -2 4 1 422.98 524.96 67.98 o 0 4 1 5373.31 5195.83 110.37 o 2 4 1 53558.54 53585.18 347.56 o 4 4 1 10382.17 10270.16 154.42 o 6 4 1 386.56 347.27 65.95 o 8 4 1 2554.26 2298.84 96.25 o 10 4 1 10534.71 9633.36 255.85 o 12 4 1 7751.29 7970.01 344.46 o 14 4 1 239.17 185.70 106.24 o 16 4 1 2269.63 2281.84 201.51 o 18 4 1 39.11 28.36 165.04 o 20 4 1 73.33 194.18 190.02 o -19 5 1 1115.77 1040.15 210.01 o -17 5 1 6954.05 6284.08 307.05 o -15 5 1 15309.61 16076.46 399.04 o -13 5 1 11059.30 10091.46 592.73 o -11 5 1 4513.00 4747.79 239.13 o -9 5 1 15729.78 15393.66 467.69 o -7 5 1 6063.01 6087.35 243.83 o -5 5 1 1881.46 2142.52 121.81 o -3 5 1 436.46 371.04 80.94 o -1 5 1 12779.86 12385.74 247.36 o 1 5 1 8911.13 8671.33 145.31 o 3 5 1 389.05 353.19 77.46 o 5 5 1 38218.98 36679.02 398.81 o 7 5 1 17700.86 17936.84 223.25 o 9 5 1 16382.94 16838.71 682.68 o 11 5 1 6749.46 6556.87 252.66 o 13 5 1 13364.93 13107.95 447.17 o 15 5 1 1723.93 1610.82 188.68 o 17 5 1 717.72 536.62 179.32 o 19 5 1 899.61 437.98 193.71 o -16 6 1 67.76 154.43 172.81 o -14 6 1 3180.90 3330.09 244.25 o -12 6 1 6890.65 6931.13 300.58 o -10 6 1 4159.14 4352.75 243.37 o -8 6 1 639.08 562.32 150.76 o -6 6 1 394.21 350.10 105.11 o -4 6 1 411.62 431.33 163.33 o -2 6 1 296.19 320.86 140.73 o 0 6 1 7800.89 7593.17 308.25 o 2 6 1 4927.90 4862.37 179.51 o 4 6 1 61.42 37.15 119.92 o 6 6 1 2797.57 2705.36 191.98 o 8 6 1 4015.09 4224.93 405.18 o 10 6 1 3221.89 3426.76 223.38 o 12 6 1 8427.74 8321.56 677.57 o 14 6 1 4689.85 4942.62 272.56 o 16 6 1 1149.87 1325.68 213.05 o -13 7 1 657.75 771.17 201.78 o -11 7 1 760.98 966.95 203.61 o -9 7 1 567.83 447.57 171.84 o -7 7 1 138.52 121.86 159.82 o -5 7 1 44.62 -0.12 112.03 o -3 7 1 289.89 372.86 152.30 o -1 7 1 48.82 154.91 149.80 o 1 7 1 3360.24 4177.78 333.68 o 3 7 1 146.46 176.49 218.48 o 5 7 1 2284.32 2405.40 196.62 o 7 7 1 922.06 964.70 176.35 o 9 7 1 225.47 64.13 220.18 o 11 7 1 2402.39 2281.83 334.81 o 13 7 1 2374.94 2896.98 338.78 o 6 8 1 3479.18 3569.44 342.19 o -24 0 2 14520.29 14340.81 385.85 o -22 0 2 10462.79 10225.46 330.07 o -20 0 2 8692.33 8059.61 278.36 o -18 0 2 14034.46 14708.37 322.01 o -16 0 2 2505.08 2655.70 161.59 o -14 0 2 506.02 727.25 115.91 o -12 0 2 218.45 75.53 93.24 o -10 0 2 100659.42 102307.55 2038.67 o -8 0 2 22015.85 22755.88 351.27 o -6 0 2 374.32 255.05 116.90 o -4 0 2 96258.27 96334.95 576.48 o -2 0 2 7954.81 8830.92 87.99 o 2 0 2 8360.36 8396.99 172.80 o 4 0 2 8804.43 9520.67 122.02 o 6 0 2 27758.13 29806.23 405.75 o 8 0 2 624.97 363.19 117.47 o 10 0 2 32559.98 34981.07 524.35 o 12 0 2 39379.02 39171.89 593.58 o 14 0 2 60533.81 58753.87 793.33 o 16 0 2 304.80 383.62 174.78 o 18 0 2 1163.02 1414.30 170.56 o 20 0 2 12641.47 12619.02 345.69 o 22 0 2 474.66 530.56 466.75 o 24 0 2 683.82 957.61 209.52 o -25 1 2 3439.63 3475.32 232.72 o -23 1 2 4233.37 4166.04 213.48 o -21 1 2 3872.71 4029.91 164.74 o -19 1 2 100.68 88.74 107.53 o -17 1 2 8147.05 7598.23 199.25 o -15 1 2 284.50 261.47 91.44 o -13 1 2 3168.86 2968.16 118.66 o -11 1 2 18120.42 18214.06 213.34 o -9 1 2 10449.89 11221.75 206.95 o -7 1 2 23758.25 23002.57 165.26 o -5 1 2 30200.25 30387.87 225.65 o -3 1 2 113.20 180.95 39.61 o -1 1 2 1064.73 746.45 56.60 o 1 1 2 4365.59 4683.23 112.79 o 3 1 2 3714.00 3633.65 109.12 o 5 1 2 5763.84 5489.46 109.92 o 7 1 2 31820.54 31497.12 253.26 o 9 1 2 11410.66 11736.51 178.30 o 11 1 2 14246.74 13747.66 280.23 o 13 1 2 948.45 877.86 97.44 o 15 1 2 11663.03 11120.89 222.87 o 17 1 2 22221.54 21979.33 316.70 o 19 1 2 3237.70 3237.06 174.70 o 21 1 2 213.36 198.95 130.36 o 23 1 2 1319.21 1306.66 147.42 o -24 2 2 652.30 463.07 167.99 o -22 2 2 181.71 368.23 184.94 o -20 2 2 49.40 66.15 185.85 o -18 2 2 18104.45 18153.77 474.00 o -16 2 2 3187.34 3408.50 150.39 o -14 2 2 615.02 672.32 65.01 o -12 2 2 21.07 -19.45 51.03 o -10 2 2 25.56 35.56 45.73 o -8 2 2 1858.14 1913.26 66.83 o -6 2 2 2936.15 3071.18 95.33 o -4 2 2 2127.84 2416.53 176.87 o -2 2 2 91762.12 95432.35 428.63 o 0 2 2 206256.66 215358.28 845.03 o 2 2 2 87.18 138.67 42.28 o 4 2 2 23094.32 23261.71 427.48 o 6 2 2 5736.67 5708.92 149.92 o 8 2 2 2651.72 2870.62 112.12 o 10 2 2 7576.08 8133.89 252.45 o 12 2 2 5824.44 5670.89 178.01 o 14 2 2 961.94 1097.28 113.82 o 16 2 2 2169.84 2375.63 143.45 o 18 2 2 4958.43 5080.02 188.49 o 20 2 2 146.82 167.12 120.30 o 22 2 2 11.65 -172.13 172.13 o -23 3 2 13695.47 14673.82 1349.18 o -21 3 2 8144.78 8541.87 339.39 o -19 3 2 877.80 914.33 187.31 o -17 3 2 3062.70 3145.19 208.09 o -15 3 2 892.15 1053.44 225.96 o -13 3 2 21121.93 20861.45 261.85 o -11 3 2 2755.91 2720.66 91.77 o -9 3 2 3305.35 3310.33 110.98 o -7 3 2 24722.72 25253.67 392.77 o -5 3 2 31459.51 30433.71 398.83 o -3 3 2 3979.97 4122.14 116.50 o -1 3 2 1051.26 918.62 50.17 o 1 3 2 31368.62 30697.68 201.11 o 3 3 2 4828.95 5271.59 104.97 o 5 3 2 4770.92 5035.16 102.25 o 7 3 2 989.68 853.91 86.06 o 9 3 2 26197.40 24285.95 367.66 o 11 3 2 23639.56 22419.79 274.56 o 13 3 2 4042.73 4100.02 163.59 o 15 3 2 35275.73 34993.31 833.22 o 17 3 2 22595.85 21759.51 399.63 o 19 3 2 4998.34 5226.86 277.15 o 21 3 2 5586.68 5699.40 290.17 o -22 4 2 5951.25 5904.25 423.34 o -20 4 2 776.07 540.42 194.52 o -18 4 2 193.85 225.14 176.49 o -16 4 2 557.61 774.14 164.91 o -14 4 2 843.06 783.18 162.84 o -12 4 2 11756.00 12320.22 339.07 o -10 4 2 13399.23 13514.23 205.88 o -8 4 2 25340.12 24983.32 321.80 o -6 4 2 6175.60 6128.25 153.31 o -4 4 2 15716.83 15179.65 314.50 o -2 4 2 15513.02 15735.93 218.81 o 0 4 2 19995.19 19482.99 179.22 o 2 4 2 51380.33 51833.14 338.79 o 4 4 2 2.15 5.80 59.25 o 6 4 2 65.16 55.83 60.28 o 8 4 2 4088.30 3966.10 176.96 o 10 4 2 9356.11 8946.19 329.42 o 12 4 2 13841.00 13181.94 509.31 o 14 4 2 11760.48 12265.09 250.37 o 16 4 2 1537.90 1303.14 272.39 o 18 4 2 4118.44 4479.51 254.31 o 20 4 2 358.93 196.72 189.97 o -19 5 2 903.27 947.51 212.96 o -17 5 2 13.60 90.26 291.68 o -15 5 2 21.25 147.11 156.92 o -13 5 2 3594.44 3490.58 227.32 o -11 5 2 2.09 -36.51 133.81 o -9 5 2 3008.47 3044.06 216.98 o -7 5 2 8.53 149.90 86.25 o -5 5 2 806.92 835.22 100.57 o -3 5 2 1829.77 2028.97 122.48 o -1 5 2 42.45 -31.52 104.65 o 1 5 2 129.50 129.73 72.99 o 3 5 2 30.45 99.76 86.64 o 5 5 2 1.75 40.08 89.60 o 7 5 2 3696.26 3970.98 166.51 o 9 5 2 2802.68 2725.92 257.00 o 11 5 2 134.71 -121.29 129.39 o 13 5 2 1485.77 1550.04 216.21 o 15 5 2 357.43 350.80 262.17 o 17 5 2 930.87 986.48 191.09 o 19 5 2 544.55 390.18 203.32 o -16 6 2 2758.96 2491.40 448.31 o -14 6 2 2466.02 2319.85 487.46 o -12 6 2 1703.26 1610.41 199.02 o -10 6 2 6835.14 6618.90 405.18 o -8 6 2 11735.91 11491.68 895.20 o -6 6 2 1254.69 1382.28 126.03 o -4 6 2 19688.39 18968.14 307.81 o -2 6 2 9793.30 9752.17 281.01 o 0 6 2 112.31 -37.77 129.41 o 2 6 2 3793.80 3746.95 156.56 o 4 6 2 8637.15 8676.94 214.65 o 6 6 2 5438.47 5164.25 196.70 o 8 6 2 3757.83 4419.32 230.73 o 10 6 2 2645.66 2618.73 202.64 o 12 6 2 20179.12 20829.10 433.68 o 14 6 2 357.06 315.52 335.38 o 16 6 2 5407.23 5318.99 408.02 o -13 7 2 1250.02 1343.96 208.51 o -11 7 2 195.32 290.63 178.36 o -9 7 2 10781.94 11038.97 352.84 o -7 7 2 9767.56 9516.55 365.74 o -5 7 2 7172.28 7234.40 281.09 o -3 7 2 5505.12 5226.74 272.96 o -1 7 2 2308.51 2264.87 279.77 o 1 7 2 2938.87 3274.35 316.09 o 3 7 2 2519.31 2637.92 163.89 o 5 7 2 2536.09 2442.70 367.44 o 7 7 2 236.81 -91.36 202.59 o 9 7 2 2737.92 3353.80 344.46 o 11 7 2 5745.93 5487.52 415.39 o 13 7 2 6930.40 7041.84 478.95 o -6 8 2 518.30 829.09 300.20 o -4 8 2 419.40 53.34 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