#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/90/2219095.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_2219095_Fobs loop_ _publ_author_name 'Yehye, Wagee A.' 'Ariffin, Azhar' 'Ng, Seik Weng' _publ_section_title ; N'-(3,5-Di-tert-butyl-4-hydroxybenzylidene)-2-hydroxybenzohydrazide methanol solvate ; _journal_coeditor_code LH2656 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1452 _journal_volume 64 _journal_year 2008 _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 96.389 _cell_angle_gamma 90.000 _cell_length_a 24.1841 _cell_length_b 11.1978 _cell_length_c 33.1119 _exptl_crystal_F_000 3456.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file lh2656Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 842.47 _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 2 0 0 14368.98 15.48 36.58 o 4 0 0 5714.33 5590.68 234.30 o 6 0 0 231.38 488.94 113.97 o 8 0 0 9917.90 10187.54 619.79 o 10 0 0 20873.68 17353.50 997.58 o 12 0 0 555.46 305.32 149.14 o 14 0 0 5551.64 6010.80 493.86 o 16 0 0 6875.15 7250.38 583.21 o 18 0 0 24.50 81.61 183.62 o 20 0 0 374.27 289.14 241.30 o 22 0 0 7571.60 6751.59 688.03 o 24 0 0 375.62 28.14 234.97 o 26 0 0 4424.94 3313.54 571.25 o 28 0 0 12.31 -175.88 298.99 o 1 1 0 43.53 -4.26 9.14 o 3 1 0 13622.31 17273.02 758.12 o 5 1 0 63068.02 55486.16 1291.46 o 7 1 0 15066.16 14051.15 397.21 o 9 1 0 6042.35 5486.94 189.61 o 11 1 0 1241.38 1084.51 83.07 o 13 1 0 19965.23 21497.14 883.23 o 15 1 0 939.56 746.97 261.71 o 17 1 0 4399.01 4765.73 350.67 o 19 1 0 5352.45 5364.39 396.46 o 21 1 0 1078.66 1431.69 252.19 o 23 1 0 677.67 649.55 222.15 o 25 1 0 353.97 157.03 243.77 o 27 1 0 144.09 271.66 371.81 o 0 2 0 71862.16 69302.52 1993.32 o 2 2 0 276.12 134.23 32.78 o 4 2 0 127509.82 126290.63 3469.12 o 6 2 0 29716.32 29528.20 771.03 o 8 2 0 18110.00 19197.35 469.32 o 10 2 0 2978.94 3391.45 126.11 o 12 2 0 1133.09 2096.46 281.40 o 14 2 0 10612.09 11821.18 378.16 o 16 2 0 4870.68 5322.02 227.57 o 18 2 0 2320.88 2593.50 538.54 o 20 2 0 2.54 -31.12 138.75 o 22 2 0 1929.00 1751.23 283.56 o 24 2 0 1599.33 1814.53 299.84 o 26 2 0 3237.34 3231.41 593.41 o 28 2 0 532.56 458.82 243.99 o 1 3 0 21390.82 20295.88 482.92 o 3 3 0 40718.37 39849.47 1029.92 o 5 3 0 2861.86 3131.13 130.33 o 7 3 0 10722.62 9964.83 302.84 o 9 3 0 287.96 290.97 82.83 o 11 3 0 504.79 525.70 66.11 o 13 3 0 4.73 1.89 48.07 o 15 3 0 1432.93 1523.28 129.23 o 17 3 0 533.84 943.76 215.78 o 19 3 0 399.90 568.74 182.55 o 21 3 0 532.02 1069.09 373.56 o 23 3 0 397.46 221.19 241.30 o 25 3 0 315.32 300.30 210.19 o 27 3 0 3860.95 3526.21 425.56 o 0 4 0 5107.77 4682.00 241.30 o 2 4 0 11703.26 8302.43 232.43 o 4 4 0 8407.82 7476.51 355.60 o 6 4 0 787.55 1053.38 119.34 o 8 4 0 17032.04 17777.00 510.48 o 10 4 0 79.26 141.43 55.37 o 12 4 0 683.67 865.13 87.83 o 14 4 0 746.79 1075.13 139.28 o 16 4 0 21.02 -97.46 81.65 o 18 4 0 2770.89 3364.16 395.65 o 20 4 0 4.61 -94.90 132.84 o 22 4 0 3118.14 3858.89 391.98 o 24 4 0 152.65 123.15 199.65 o 26 4 0 330.05 823.29 298.29 o 1 5 0 291.62 149.85 56.14 o 3 5 0 2234.37 2328.92 113.27 o 5 5 0 1621.44 2323.70 288.18 o 7 5 0 320.58 598.88 208.16 o 9 5 0 313.97 1000.45 270.51 o 11 5 0 4640.34 5697.88 551.38 o 13 5 0 298.44 392.59 82.19 o 15 5 0 777.85 760.71 100.27 o 17 5 0 3199.81 3224.37 296.30 o 19 5 0 26.82 -21.37 128.61 o 21 5 0 917.98 1727.34 265.03 o 23 5 0 678.07 670.41 238.35 o 25 5 0 1073.21 1329.94 376.73 o 0 6 0 1303.29 1244.12 151.76 o 2 6 0 3169.81 3947.74 249.92 o 4 6 0 9034.32 9419.24 281.15 o 6 6 0 1993.68 3186.00 242.69 o 8 6 0 3369.44 2686.69 159.01 o 10 6 0 1198.21 1586.63 277.78 o 12 6 0 1453.66 1764.99 147.64 o 14 6 0 780.14 769.35 106.82 o 16 6 0 3712.21 4707.42 258.15 o 18 6 0 3433.79 4375.40 314.99 o 20 6 0 1013.45 1730.25 318.96 o 22 6 0 6.48 -36.12 151.21 o 24 6 0 115.10 88.92 212.91 o 1 7 0 4.88 33.84 61.51 o 3 7 0 48.42 187.02 66.27 o 5 7 0 2198.84 1723.74 127.91 o 7 7 0 1639.55 2445.22 158.31 o 9 7 0 5.43 110.55 81.94 o 11 7 0 1011.75 1264.41 145.10 o 13 7 0 3975.42 4522.18 214.58 o 15 7 0 2905.78 3159.06 188.59 o 17 7 0 266.21 221.25 122.77 o 19 7 0 155.79 -31.18 137.00 o 21 7 0 908.02 792.74 196.69 o 23 7 0 1475.36 1258.33 229.53 o 0 8 0 338.53 1460.53 243.77 o 2 8 0 9600.37 9070.97 331.54 o 4 8 0 0.00 320.04 92.09 o 6 8 0 5.61 196.00 116.32 o 8 8 0 7792.98 8285.38 288.50 o 10 8 0 387.08 467.58 111.93 o 12 8 0 331.84 295.82 109.65 o 14 8 0 3059.34 3901.06 213.06 o 16 8 0 509.31 501.42 137.76 o 18 8 0 5926.69 5505.46 359.93 o 20 8 0 1711.48 1689.14 307.09 o 22 8 0 166.05 200.98 206.72 o 1 9 0 15148.99 12746.03 640.38 o 3 9 0 96.83 1710.10 850.79 o 5 9 0 3117.57 3608.90 210.04 o 7 9 0 3615.57 3539.01 193.26 o 9 9 0 188.74 254.99 102.97 o 11 9 0 186.28 70.68 94.81 o 13 9 0 248.81 323.94 126.84 o 15 9 0 136.23 278.88 115.11 o 17 9 0 118.84 146.41 130.80 o 19 9 0 541.73 361.59 187.87 o 21 9 0 356.55 189.69 246.47 o 0 10 0 998.70 1062.02 199.99 o 2 10 0 2958.17 2918.01 203.84 o 4 10 0 1076.99 831.76 157.70 o 6 10 0 988.84 1250.35 135.53 o 8 10 0 114.10 684.15 120.36 o 10 10 0 206.79 186.37 105.20 o 12 10 0 135.28 127.85 107.48 o 14 10 0 314.95 309.07 121.47 o 16 10 0 175.12 359.63 132.91 o 18 10 0 78.86 20.64 166.96 o 1 11 0 2480.04 2472.42 199.22 o 3 11 0 461.63 445.23 120.55 o 5 11 0 180.22 220.05 140.54 o 7 11 0 0.05 57.54 115.03 o 9 11 0 128.79 11.65 119.06 o 11 11 0 17.92 -105.62 116.73 o 13 11 0 666.23 761.88 163.87 o 15 11 0 1155.01 1139.31 232.06 o 0 12 0 572.52 583.21 301.10 o 2 12 0 56.17 3.98 418.24 o 4 12 0 3856.55 3466.93 388.62 o 6 12 0 34.88 187.30 189.29 o 8 12 0 2.32 -134.14 164.44 o 10 12 0 90.52 201.84 198.14 o 12 12 0 1037.14 712.93 238.94 o 1 13 0 13.68 303.46 214.62 o 3 13 0 29.05 59.66 176.15 o 5 13 0 706.19 806.58 390.80 o -27 1 1 344.32 127.83 206.43 o -25 1 1 583.38 420.68 213.64 o -23 1 1 1738.41 2422.11 642.66 o -21 1 1 2501.01 2731.71 318.97 o -19 1 1 1125.45 1118.65 213.82 o -17 1 1 186.83 106.97 158.29 o -15 1 1 375.35 389.19 134.30 o -13 1 1 6374.35 6747.63 296.96 o -11 1 1 1539.87 1937.99 107.96 o -9 1 1 104.70 109.52 45.78 o -7 1 1 2326.99 2496.95 146.59 o -5 1 1 29306.27 29034.88 875.48 o -3 1 1 39570.34 35001.16 948.76 o 1 1 1 23877.62 12028.45 956.77 o 3 1 1 3910.14 3414.73 105.91 o 5 1 1 10978.88 10352.69 256.72 o 7 1 1 22778.96 22274.38 614.84 o 9 1 1 42.56 -13.13 56.25 o 11 1 1 2708.32 1884.75 120.68 o 13 1 1 8620.61 9833.51 361.19 o 15 1 1 784.57 1133.70 178.79 o 17 1 1 1654.85 2452.17 260.98 o 19 1 1 520.06 1026.64 370.75 o 21 1 1 50.35 131.64 176.93 o 23 1 1 15.92 52.54 170.85 o 25 1 1 1671.09 2005.74 843.86 o 27 1 1 514.26 705.96 259.64 o -28 2 1 1357.71 1029.47 370.75 o -26 2 1 557.89 345.16 229.32 o -24 2 1 766.97 609.27 223.63 o -22 2 1 4316.99 4047.11 602.91 o -20 2 1 47.89 807.91 201.62 o -18 2 1 11.85 90.59 130.85 o -16 2 1 512.23 385.28 176.21 o -14 2 1 163.63 663.03 145.01 o -12 2 1 55583.49 55948.79 1452.14 o -10 2 1 163.59 112.13 38.92 o -8 2 1 2034.59 2474.28 124.95 o -6 2 1 5746.04 6584.94 237.94 o -4 2 1 20735.25 21276.33 572.70 o -2 2 1 3128.08 2875.01 104.64 o 0 2 1 250.64 178.47 37.28 o 2 2 1 827.93 492.35 84.38 o 4 2 1 507.21 442.96 99.31 o 6 2 1 7023.85 6492.84 221.67 o 8 2 1 1535.34 1127.17 103.64 o 10 2 1 2104.90 2808.68 137.46 o 12 2 1 823.12 878.63 172.93 o 14 2 1 10850.41 11702.92 377.04 o 16 2 1 1248.53 1942.93 161.14 o 18 2 1 2011.84 2327.95 271.94 o 20 2 1 171.45 -54.72 138.66 o 22 2 1 4919.87 4594.12 406.63 o 24 2 1 1445.98 1408.51 277.33 o 26 2 1 3832.45 3809.03 421.33 o 28 2 1 200.73 543.66 249.47 o -27 3 1 530.94 529.68 255.81 o -25 3 1 0.02 115.03 187.85 o -23 3 1 12.70 159.97 186.80 o -21 3 1 4513.00 5101.09 635.27 o -19 3 1 3274.51 3057.22 251.25 o -17 3 1 3621.79 4092.35 253.35 o -15 3 1 792.83 1059.60 115.89 o -13 3 1 66.76 -41.76 46.38 o -11 3 1 110.53 585.09 254.97 o -9 3 1 29464.74 29926.33 718.64 o -7 3 1 770.68 884.33 75.86 o -5 3 1 788.98 637.61 66.54 o -3 3 1 170.35 159.18 56.97 o -1 3 1 3555.84 2331.90 200.90 o 1 3 1 17504.24 15538.04 377.54 o 3 3 1 24034.53 23440.00 623.17 o 5 3 1 312.40 328.39 55.32 o 7 3 1 11282.38 11506.65 340.41 o 9 3 1 24953.47 26127.82 638.45 o 11 3 1 14289.39 14659.10 389.03 o 13 3 1 429.82 428.98 86.37 o 15 3 1 3277.93 3555.59 188.15 o 17 3 1 1115.11 941.78 116.69 o 19 3 1 8760.04 7971.33 483.75 o 21 3 1 111.87 282.51 190.29 o 23 3 1 4.77 173.93 192.46 o 25 3 1 60.25 47.16 268.39 o 27 3 1 1037.73 1025.28 272.51 o -26 4 1 2102.50 1946.52 335.65 o -24 4 1 698.06 688.70 241.73 o -22 4 1 4856.71 4413.09 413.03 o -20 4 1 465.61 410.50 158.60 o -18 4 1 33.48 67.65 122.92 o -16 4 1 462.79 672.89 121.34 o -14 4 1 5099.54 5361.49 202.75 o -12 4 1 24.41 1168.40 477.09 o -10 4 1 1520.61 1424.57 108.27 o -8 4 1 11320.00 12064.91 805.54 o -6 4 1 11586.87 13204.96 393.75 o -4 4 1 7405.05 7618.07 265.94 o -2 4 1 3831.95 3322.05 124.46 o 0 4 1 26434.46 23747.99 641.32 o 2 4 1 15252.36 13670.68 349.89 o 4 4 1 35376.09 33570.57 888.59 o 6 4 1 33739.81 35779.25 948.59 o 8 4 1 6153.89 5734.88 269.29 o 10 4 1 24394.27 24074.97 672.66 o 12 4 1 4.40 135.09 60.55 o 14 4 1 2789.30 2889.35 145.94 o 16 4 1 1403.39 1456.05 143.95 o 18 4 1 137.23 267.41 128.64 o 20 4 1 732.48 988.75 228.68 o 22 4 1 544.73 775.57 313.77 o 24 4 1 63.95 287.22 213.34 o 26 4 1 211.72 233.38 226.56 o -25 5 1 660.16 520.06 525.87 o -23 5 1 1977.91 1911.31 248.58 o -21 5 1 542.46 260.63 153.25 o -19 5 1 1821.09 1709.80 214.28 o -17 5 1 148.97 202.84 105.96 o -15 5 1 127.36 105.98 74.15 o -13 5 1 1641.26 2080.29 132.60 o -11 5 1 14516.68 15004.89 416.55 o -9 5 1 7958.28 8619.60 299.42 o -7 5 1 7482.95 7984.78 278.85 o -5 5 1 11352.22 11658.83 390.03 o -3 5 1 1432.81 2427.55 355.83 o -1 5 1 1084.62 995.97 84.33 o 1 5 1 73.08 83.07 44.81 o 3 5 1 156.26 238.12 64.55 o 5 5 1 933.30 846.67 88.64 o 7 5 1 504.75 910.25 96.22 o 9 5 1 210.19 124.63 64.15 o 11 5 1 911.60 1083.20 108.66 o 13 5 1 434.04 654.27 89.88 o 15 5 1 2342.08 2682.96 152.69 o 17 5 1 2890.44 2625.21 195.63 o 19 5 1 3355.47 3520.82 351.43 o 21 5 1 604.08 637.45 253.22 o 23 5 1 2013.23 2708.51 361.59 o 25 5 1 4675.96 5163.88 578.64 o -24 6 1 530.70 420.03 191.83 o -22 6 1 14.84 34.83 146.78 o -20 6 1 3310.47 3915.82 307.51 o -18 6 1 5253.45 5129.36 278.77 o -16 6 1 2944.51 3361.70 221.83 o -14 6 1 433.37 406.96 95.29 o -12 6 1 367.70 487.78 90.23 o -10 6 1 5541.92 6843.88 270.29 o -8 6 1 990.92 917.94 165.52 o -6 6 1 3612.99 4522.07 302.60 o -4 6 1 65.23 333.50 64.34 o -2 6 1 5597.88 6428.01 237.08 o 0 6 1 40.26 29.50 55.85 o 2 6 1 6313.06 7856.05 241.67 o 4 6 1 4438.51 5891.25 202.76 o 6 6 1 1085.24 1399.89 104.65 o 8 6 1 11963.19 12485.40 403.85 o 10 6 1 867.74 1077.61 115.17 o 12 6 1 39.52 106.10 125.41 o 14 6 1 15.21 144.55 82.78 o 16 6 1 129.28 305.05 118.53 o 18 6 1 1067.95 1287.21 224.71 o 20 6 1 646.53 856.90 265.15 o 22 6 1 9.29 197.43 164.40 o 24 6 1 1469.91 1296.92 294.49 o -23 7 1 37.62 2.42 166.58 o -21 7 1 856.11 878.63 239.13 o -19 7 1 1915.43 1967.38 273.19 o -17 7 1 1163.53 1529.61 174.94 o -15 7 1 2999.43 3120.80 336.49 o -13 7 1 674.29 1058.68 122.17 o -11 7 1 4231.64 4546.29 236.19 o -9 7 1 509.88 422.49 101.40 o -7 7 1 2919.71 2339.64 142.95 o -5 7 1 47.81 119.79 65.20 o -3 7 1 1268.68 1652.17 115.33 o -1 7 1 1505.33 1982.57 181.76 o 1 7 1 135.37 185.04 70.13 o 3 7 1 449.48 648.16 84.89 o 5 7 1 1690.34 1399.23 110.82 o 7 7 1 0.03 164.42 73.64 o 9 7 1 27.74 63.32 86.31 o 11 7 1 1258.83 1144.41 182.07 o 13 7 1 850.86 865.38 140.21 o 15 7 1 150.06 249.75 101.70 o 17 7 1 522.49 538.78 136.56 o 19 7 1 135.48 267.13 148.74 o 21 7 1 328.65 277.86 165.57 o 23 7 1 243.54 380.49 183.19 o -22 8 1 550.16 773.31 206.58 o -20 8 1 2.70 260.28 164.41 o -18 8 1 606.36 728.62 160.68 o -16 8 1 6.03 53.83 114.34 o -14 8 1 5154.07 4292.14 221.68 o -12 8 1 319.18 416.19 115.86 o -10 8 1 251.74 80.42 108.51 o -8 8 1 2868.44 3877.95 192.92 o -6 8 1 0.13 -70.20 67.31 o -4 8 1 162.86 407.79 88.27 o -2 8 1 397.69 840.33 110.99 o 0 8 1 12700.42 12051.17 404.40 o 2 8 1 850.96 1455.34 222.92 o 4 8 1 4006.48 3643.26 176.95 o 6 8 1 1375.71 1805.87 202.05 o 8 8 1 2175.57 2512.60 158.25 o 10 8 1 1452.98 1676.07 144.47 o 12 8 1 344.68 188.36 103.13 o 14 8 1 262.13 368.24 170.69 o 16 8 1 359.01 456.46 136.44 o 18 8 1 121.25 379.85 149.37 o 20 8 1 55.34 -23.55 151.28 o 22 8 1 475.89 410.48 190.07 o -21 9 1 100.63 61.39 171.69 o -19 9 1 6.75 48.17 138.36 o -17 9 1 79.67 176.46 203.49 o -15 9 1 233.92 54.82 106.62 o -13 9 1 91.46 -49.01 105.93 o -11 9 1 428.91 482.78 146.84 o -9 9 1 7664.56 6346.30 268.24 o -7 9 1 3574.34 3828.99 201.77 o -5 9 1 9745.85 9628.67 322.42 o -3 9 1 50872.58 48439.86 1320.57 o -1 9 1 728.46 1505.92 355.11 o 1 9 1 3780.53 4412.81 285.84 o 3 9 1 1042.56 1520.80 166.41 o 5 9 1 37.89 292.98 122.23 o 7 9 1 1109.39 1362.53 136.08 o 9 9 1 17.03 263.83 99.29 o 11 9 1 240.43 68.04 93.27 o 13 9 1 4754.15 4238.35 229.70 o 15 9 1 208.73 194.73 111.92 o 17 9 1 4.17 118.68 132.86 o 19 9 1 1319.01 1621.99 402.35 o -18 10 1 305.19 -12.09 159.07 o -16 10 1 625.07 1252.13 186.03 o -14 10 1 4.35 124.60 102.56 o -12 10 1 51.25 -60.47 123.40 o -10 10 1 2370.09 2405.45 183.65 o -8 10 1 629.59 835.95 127.43 o -6 10 1 9539.46 9104.84 323.01 o -4 10 1 2663.95 2773.31 201.21 o -2 10 1 3883.46 3635.00 298.94 o 0 10 1 2305.22 2975.74 330.83 o 2 10 1 1201.38 1076.12 144.69 o 4 10 1 326.92 340.68 114.54 o 6 10 1 208.36 231.27 98.52 o 8 10 1 3099.63 2981.41 192.83 o 10 10 1 0.14 126.43 98.91 o 12 10 1 635.39 500.64 126.28 o 14 10 1 275.07 416.95 154.05 o 16 10 1 568.48 823.18 176.90 o 18 10 1 1101.52 1159.08 232.32 o -15 11 1 633.72 788.01 218.05 o -13 11 1 17.57 197.55 157.23 o -11 11 1 158.02 77.34 120.62 o -9 11 1 1857.44 1985.63 259.63 o -7 11 1 675.33 704.96 127.28 o -5 11 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