#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216056.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_2216056_Fobs loop_ _publ_author_name 'G\"ul, Zarife Sibel' 'Er\,sahin, Ferda' 'A\(gar, Erbil' 'I\,s\?ik, \,Samil' _publ_section_title ; (E)-4-Bromo-2-(2-methoxyphenyliminomethyl)phenol ; _journal_coeditor_code LW2037 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4241 _journal_volume 63 _journal_year 2007 _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 108.465 _cell_angle_gamma 90.000 _cell_length_a 32.9261 _cell_length_b 4.5564 _cell_length_c 17.7214 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file lw2037Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' samilf47 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 415.07 _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 0 395.28 522.28 60.75 o 6 0 0 29563.82 28614.77 391.01 o 8 0 0 40521.14 39227.79 670.17 o 10 0 0 8091.46 7517.35 168.30 o 12 0 0 140.08 214.09 54.79 o 14 0 0 882.63 992.79 58.39 o 16 0 0 175.31 152.82 43.32 o 18 0 0 85.94 27.51 50.91 o 20 0 0 2495.61 2338.69 68.30 o 22 0 0 2764.12 2476.71 98.81 o 24 0 0 2479.31 2484.22 88.90 o 26 0 0 5013.64 4916.98 124.75 o 28 0 0 5448.28 5534.22 101.86 o 30 0 0 3930.49 4005.02 74.78 o 32 0 0 3009.04 3165.60 161.19 o 34 0 0 2626.85 2918.16 258.78 o 36 0 0 1682.20 1858.53 53.96 o 38 0 0 993.63 1193.84 53.30 o 1 1 0 1696.07 1967.47 47.71 o 3 1 0 19926.01 19876.57 434.80 o 5 1 0 185.67 201.46 36.03 o 7 1 0 32737.54 30537.17 361.76 o 9 1 0 15684.51 14310.41 148.09 o 11 1 0 17120.26 16747.08 204.91 o 13 1 0 61333.47 59995.27 711.90 o 15 1 0 17171.50 15986.66 134.58 o 17 1 0 10436.56 9715.43 160.76 o 19 1 0 13643.34 12812.64 217.68 o 21 1 0 9091.83 9400.02 264.94 o 23 1 0 4703.98 4450.56 151.72 o 25 1 0 9468.98 9147.94 146.98 o 27 1 0 1367.86 1419.23 43.50 o 29 1 0 245.43 240.27 35.12 o 31 1 0 13.47 99.66 30.12 o 33 1 0 76.91 26.47 31.23 o 35 1 0 219.70 231.20 34.12 o 37 1 0 323.84 293.06 38.07 o 0 2 0 46618.70 44439.16 1336.64 o 2 2 0 11859.88 12020.66 157.81 o 4 2 0 25717.62 24928.18 173.59 o 6 2 0 17184.54 16706.43 213.07 o 8 2 0 3350.89 3287.53 43.31 o 10 2 0 4055.19 4073.00 84.26 o 12 2 0 13344.45 13690.46 108.27 o 14 2 0 1011.47 1081.93 40.21 o 16 2 0 1414.27 1471.22 51.57 o 18 2 0 13.53 11.85 37.01 o 20 2 0 2305.62 2267.90 48.75 o 22 2 0 3440.14 3391.44 83.68 o 24 2 0 2513.98 2687.15 82.99 o 26 2 0 1383.41 1489.78 49.92 o 28 2 0 3910.93 3878.48 68.64 o 30 2 0 3018.82 2857.82 54.16 o 32 2 0 393.21 438.11 32.16 o 34 2 0 957.24 995.97 57.48 o 36 2 0 834.87 837.86 48.82 o 1 3 0 164.25 205.71 37.05 o 3 3 0 1457.44 1450.06 41.90 o 5 3 0 1088.88 1090.93 40.38 o 7 3 0 3846.12 3614.66 65.41 o 9 3 0 5327.48 4952.78 84.33 o 11 3 0 4663.89 4731.31 76.39 o 13 3 0 9468.12 9207.46 314.56 o 15 3 0 4606.10 4533.11 84.48 o 17 3 0 2995.92 2924.10 54.04 o 19 3 0 3049.49 2940.31 66.60 o 21 3 0 1582.72 1644.37 37.06 o 23 3 0 431.81 467.64 32.49 o 25 3 0 635.91 665.18 35.01 o 27 3 0 482.70 495.42 41.49 o 29 3 0 40.52 120.38 41.08 o 31 3 0 22.42 61.75 34.28 o 0 4 0 2040.08 2093.98 58.78 o 2 4 0 982.98 1001.22 42.17 o 4 4 0 1735.41 1779.35 44.54 o 6 4 0 2419.73 2506.31 50.96 o 8 4 0 1058.71 1030.72 43.84 o 10 4 0 286.01 278.87 36.60 o 12 4 0 1116.16 1171.47 50.38 o 14 4 0 1242.76 1263.55 48.61 o 16 4 0 561.93 508.86 45.52 o 18 4 0 462.29 491.11 48.65 o 20 4 0 11.67 36.44 45.14 o 22 4 0 379.03 404.50 41.82 o 24 4 0 653.08 652.31 53.40 o 26 4 0 704.06 731.62 75.53 o 1 5 0 19.42 9.27 39.52 o 3 5 0 77.91 87.70 43.40 o 5 5 0 320.40 301.08 40.94 o 7 5 0 151.87 144.78 47.05 o 9 5 0 33.38 12.74 48.74 o 11 5 0 456.98 462.06 53.19 o 13 5 0 483.78 468.97 41.84 o 15 5 0 214.93 211.45 48.41 o 17 5 0 241.55 211.40 41.65 o -37 1 1 15.81 18.52 37.29 o -35 1 1 160.61 152.84 33.91 o -33 1 1 58.16 82.26 32.73 o -31 1 1 2.46 53.22 29.97 o -29 1 1 6.87 0.88 27.69 o -27 1 1 380.25 415.61 32.48 o -25 1 1 752.99 827.72 35.65 o -23 1 1 42.96 -6.79 40.01 o -21 1 1 4.41 24.61 33.81 o -19 1 1 35.91 65.76 33.41 o -17 1 1 44.51 29.10 33.66 o -15 1 1 847.11 860.93 43.42 o -13 1 1 3502.79 3666.89 101.84 o -11 1 1 0.42 17.93 35.81 o -9 1 1 587.94 632.72 32.51 o -7 1 1 502.14 626.35 40.68 o -5 1 1 14015.71 14234.65 248.61 o -3 1 1 120.69 157.68 35.64 o -1 1 1 6676.59 7116.41 75.11 o 1 1 1 678.22 794.91 49.30 o 3 1 1 7067.76 7346.23 69.13 o 5 1 1 372.58 373.78 40.77 o 7 1 1 1627.70 1754.59 46.62 o 9 1 1 1172.62 1196.03 44.51 o 11 1 1 1111.84 1208.51 40.27 o 13 1 1 5601.03 6333.53 101.89 o 15 1 1 3288.13 3655.95 81.35 o 17 1 1 389.28 412.50 56.78 o 19 1 1 234.26 273.66 33.36 o 21 1 1 731.58 716.47 35.27 o 23 1 1 666.36 653.69 38.60 o 25 1 1 445.41 530.60 38.29 o 27 1 1 1335.26 1308.19 67.02 o 29 1 1 425.75 568.56 65.61 o 31 1 1 23.63 126.09 38.52 o 33 1 1 21.73 -1.89 36.95 o 35 1 1 8.99 -16.07 34.70 o 37 1 1 33.83 49.47 37.46 o -36 2 1 10.84 6.67 32.04 o -34 2 1 195.47 228.00 31.89 o -32 2 1 360.36 329.67 37.17 o -30 2 1 111.98 118.30 32.99 o -28 2 1 9.47 39.20 35.05 o -26 2 1 52.43 63.78 31.83 o -24 2 1 1.91 45.29 27.86 o -22 2 1 812.37 754.60 33.73 o -20 2 1 91.26 55.96 31.54 o -18 2 1 449.43 448.93 33.82 o -16 2 1 39.50 32.83 31.98 o -14 2 1 1180.27 1191.50 39.20 o -12 2 1 1590.52 1697.31 41.70 o -10 2 1 20.56 17.47 29.65 o -8 2 1 40.76 39.96 31.78 o -6 2 1 66.38 79.94 31.67 o -4 2 1 1437.12 1488.81 38.44 o -2 2 1 530.47 604.91 35.73 o 0 2 1 6.92 14.46 31.64 o 2 2 1 251.37 264.31 30.77 o 4 2 1 369.55 367.02 34.86 o 6 2 1 1089.24 1049.59 36.92 o 8 2 1 1558.55 1729.52 41.51 o 10 2 1 64.07 54.90 41.52 o 12 2 1 2298.15 2506.42 60.19 o 14 2 1 1236.41 1180.30 40.80 o 16 2 1 4.70 20.32 35.03 o 18 2 1 208.64 207.30 35.39 o 20 2 1 196.60 224.75 40.00 o 22 2 1 9.18 34.32 42.13 o 24 2 1 697.34 623.77 45.87 o 26 2 1 175.71 159.62 61.45 o 28 2 1 1171.35 1085.62 50.98 o 30 2 1 160.23 93.28 33.39 o 32 2 1 39.53 62.35 37.80 o 34 2 1 77.15 104.04 36.06 o -33 3 1 139.29 212.48 44.69 o -31 3 1 274.94 244.89 36.18 o -29 3 1 10.33 -40.80 38.18 o -27 3 1 185.21 230.91 38.12 o -25 3 1 160.79 208.83 37.25 o -23 3 1 59.76 64.45 33.13 o -21 3 1 37.61 24.73 33.05 o -19 3 1 334.88 317.72 39.13 o -17 3 1 965.97 1000.44 53.42 o -15 3 1 65.95 81.60 35.56 o -13 3 1 548.13 538.54 38.90 o -11 3 1 0.31 -5.52 35.78 o -9 3 1 130.74 137.41 36.08 o -7 3 1 13.98 -8.93 33.13 o -5 3 1 874.72 866.80 41.62 o -3 3 1 73.53 98.10 34.84 o -1 3 1 1668.94 1829.01 38.44 o 1 3 1 2.04 33.07 37.19 o 3 3 1 3187.65 3379.11 57.68 o 5 3 1 664.49 707.90 38.29 o 7 3 1 24.30 -5.48 38.55 o 9 3 1 650.82 677.48 37.98 o 11 3 1 156.69 170.92 39.09 o 13 3 1 898.27 912.85 34.79 o 15 3 1 58.95 28.57 32.31 o 17 3 1 351.13 402.28 36.60 o 19 3 1 332.13 372.69 36.27 o 21 3 1 4.20 -12.41 34.53 o 23 3 1 37.80 57.84 35.29 o 25 3 1 98.32 166.64 36.91 o 27 3 1 122.40 79.43 35.20 o 29 3 1 36.23 8.03 37.47 o 31 3 1 38.00 13.90 33.03 o -26 4 1 89.30 93.85 39.01 o -24 4 1 95.36 51.25 37.88 o -22 4 1 176.59 186.23 40.45 o -20 4 1 27.27 59.11 41.69 o -18 4 1 1008.34 953.33 40.35 o -16 4 1 50.99 110.67 38.25 o -14 4 1 705.84 615.11 36.86 o -12 4 1 3.26 24.80 45.62 o -10 4 1 780.78 855.48 41.05 o -8 4 1 991.60 1041.34 43.86 o -6 4 1 5.26 66.39 37.78 o -4 4 1 118.28 88.16 36.12 o -2 4 1 169.84 202.81 39.05 o 0 4 1 333.17 323.31 38.41 o 2 4 1 1.16 1.36 33.94 o 4 4 1 34.89 45.04 36.88 o 6 4 1 30.60 15.94 33.65 o 8 4 1 28.27 69.66 34.56 o 10 4 1 89.21 99.33 34.93 o 12 4 1 28.51 85.74 33.98 o 14 4 1 276.57 299.40 35.51 o 16 4 1 637.68 730.65 47.22 o 18 4 1 10.73 -5.51 41.21 o 20 4 1 31.74 30.60 44.97 o 22 4 1 5.79 53.54 42.29 o 24 4 1 4.11 -28.01 42.65 o 26 4 1 107.86 126.87 41.07 o -17 5 1 2.69 37.60 50.30 o -15 5 1 30.66 48.40 42.25 o -13 5 1 86.75 81.45 40.96 o -11 5 1 28.40 56.26 37.98 o -9 5 1 80.42 100.52 39.67 o -7 5 1 127.31 77.82 38.35 o -5 5 1 60.24 62.79 46.35 o -3 5 1 33.69 19.18 41.56 o -1 5 1 46.96 59.84 35.20 o 1 5 1 27.24 40.88 42.55 o 3 5 1 22.57 43.47 39.65 o 5 5 1 44.64 68.64 40.72 o 7 5 1 45.04 42.55 35.64 o 9 5 1 210.51 110.99 40.06 o 11 5 1 277.36 258.29 43.43 o 13 5 1 205.51 196.98 41.98 o 15 5 1 210.65 194.31 40.38 o -38 0 2 681.66 709.27 58.83 o -36 0 2 402.67 419.24 53.23 o -34 0 2 1157.03 1173.34 56.56 o -32 0 2 279.86 300.88 46.07 o -30 0 2 244.54 145.18 40.23 o -28 0 2 63.38 76.20 34.48 o -26 0 2 4093.13 4257.07 92.24 o -24 0 2 2202.56 2183.31 112.99 o -22 0 2 2361.47 2272.44 70.33 o -20 0 2 7118.65 6781.64 174.77 o -18 0 2 86868.95 88491.15 2079.78 o -16 0 2 16250.05 15387.62 476.09 o -14 0 2 30221.19 29040.84 657.76 o -12 0 2 68770.64 67095.76 1695.09 o -10 0 2 13620.42 13760.11 271.42 o -8 0 2 44972.52 45423.35 930.65 o -6 0 2 263.71 247.10 42.49 o -4 0 2 13933.13 14626.33 256.23 o -2 0 2 921.74 1337.13 100.58 o 0 0 2 205.23 286.16 73.75 o 2 0 2 68678.99 65508.59 724.40 o 4 0 2 653.55 635.98 64.44 o 6 0 2 9914.10 10044.79 116.85 o 8 0 2 15809.07 14543.95 120.48 o 10 0 2 31470.45 30106.13 252.63 o 12 0 2 12400.55 10812.69 90.42 o 14 0 2 30409.52 29083.97 126.16 o 16 0 2 19048.12 18411.09 205.25 o 18 0 2 23564.79 22477.65 1052.11 o 20 0 2 18583.79 17285.54 828.55 o 22 0 2 15157.19 14590.94 641.27 o 24 0 2 534.01 623.91 53.98 o 26 0 2 1462.15 1346.31 57.68 o 28 0 2 504.87 696.62 155.76 o 30 0 2 620.82 732.21 54.90 o 32 0 2 34.46 85.25 47.22 o 34 0 2 46.39 30.48 70.17 o 36 0 2 21.62 -10.78 74.49 o -37 1 2 892.83 944.56 35.65 o -35 1 2 1780.73 1775.92 45.49 o -33 1 2 3784.73 3620.68 101.13 o -31 1 2 1574.48 1822.82 38.90 o -29 1 2 2932.17 3070.15 47.54 o -27 1 2 4455.80 4620.83 39.64 o -25 1 2 10998.40 10920.77 276.31 o -23 1 2 3134.38 2984.71 56.29 o -21 1 2 10839.12 10915.59 216.08 o -19 1 2 2933.13 2737.50 37.85 o -17 1 2 2362.53 2262.38 39.87 o -15 1 2 267.70 374.25 30.22 o -13 1 2 32.97 9.90 30.34 o -11 1 2 817.98 864.54 36.60 o -9 1 2 1071.28 1035.08 40.12 o -7 1 2 14572.35 14622.19 299.78 o -5 1 2 172287.23 155590.66 9521.29 o -3 1 2 22354.80 23672.95 389.42 o -1 1 2 27809.61 28334.33 257.45 o 1 1 2 53786.20 52433.81 761.56 o 3 1 2 32183.01 31410.26 237.59 o 5 1 2 26462.70 26495.02 209.48 o 7 1 2 33647.35 32031.66 425.46 o 9 1 2 25925.75 24069.16 394.59 o 11 1 2 4639.12 4466.83 99.81 o 13 1 2 3603.29 3254.87 52.94 o 15 1 2 6876.76 6899.99 124.81 o 17 1 2 528.85 482.61 40.52 o 19 1 2 316.44 294.45 36.28 o 21 1 2 1184.15 1088.83 36.55 o 23 1 2 2228.83 2258.45 39.55 o 25 1 2 4379.27 4175.97 112.61 o 27 1 2 77.11 97.96 48.73 o 29 1 2 3220.38 3198.53 85.82 o 31 1 2 4055.02 4143.38 129.36 o 33 1 2 1729.86 1815.76 38.33 o 35 1 2 1200.56 1227.41 67.13 o -36 2 2 447.69 391.50 42.44 o -34 2 2 961.05 990.39 46.35 o -32 2 2 92.96 117.67 31.95 o -30 2 2 1208.73 1291.19 48.94 o -28 2 2 28.39 58.28 34.74 o -26 2 2 142.36 173.00 32.03 o -24 2 2 2689.22 2704.98 36.37 o -22 2 2 4025.83 4025.61 88.18 o -20 2 2 3218.61 3188.21 81.08 o -18 2 2 11815.70 11565.88 166.93 o -16 2 2 6837.06 6721.29 142.57 o -14 2 2 16342.06 15580.37 238.47 o -12 2 2 19639.52 19004.59 366.52 o -10 2 2 16838.61 16344.46 296.13 o -8 2 2 14261.99 14209.53 215.70 o -6 2 2 8339.20 8032.54 110.10 o -4 2 2 11683.62 11702.40 168.75 o -2 2 2 517.72 499.90 29.06 o 0 2 2 6035.42 6362.02 63.25 o 2 2 2 9.55 1.60 33.99 o 4 2 2 3321.23 3281.47 48.79 o 6 2 2 2977.66 2923.06 46.47 o 8 2 2 13122.60 13307.01 286.11 o 10 2 2 12791.78 12506.51 173.74 o 12 2 2 6985.62 6631.81 85.76 o 14 2 2 3516.39 3088.23 47.18 o 16 2 2 7988.95 7429.97 59.90 o 18 2 2 8912.73 8695.62 179.84 o 20 2 2 4873.61 4729.29 140.03 o 22 2 2 6815.02 6724.00 169.82 o 24 2 2 957.99 1056.96 59.62 o 26 2 2 2638.80 2629.37 67.67 o 28 2 2 379.89 438.51 45.60 o 30 2 2 121.07 109.41 49.51 o 32 2 2 80.54 89.41 47.34 o 34 2 2 0.45 51.21 37.33 o -33 3 2 522.47 540.34 45.95 o -31 3 2 1766.82 1714.74 100.81 o -29 3 2 2062.89 1974.66 49.99 o -27 3 2 1187.64 1227.59 77.01 o -25 3 2 1835.72 1971.74 80.15 o -23 3 2 2967.29 2932.80 46.67 o -21 3 2 3231.38 3328.33 104.55 o -19 3 2 78.34 103.63 31.72 o -17 3 2 91.44 90.88 32.77 o -15 3 2 61.74 93.01 36.04 o -13 3 2 204.61 148.67 35.86 o -11 3 2 800.58 851.82 40.21 o -9 3 2 1985.03 2004.09 39.38 o -7 3 2 564.19 521.80 33.06 o -5 3 2 9282.72 9425.41 177.66 o -3 3 2 4730.64 4715.29 45.93 o -1 3 2 2944.62 2872.34 46.38 o 1 3 2 15231.76 15585.05 208.91 o 3 3 2 11132.23 11169.40 128.00 o 5 3 2 4162.32 4198.54 49.27 o 7 3 2 4839.51 4968.00 73.00 o 9 3 2 5237.53 4949.98 126.63 o 11 3 2 1529.81 1521.42 41.72 o 13 3 2 1293.85 1414.41 42.18 o 15 3 2 519.43 592.19 37.56 o 17 3 2 137.39 138.38 35.91 o 19 3 2 2.10 24.98 33.39 o 21 3 2 105.28 78.77 41.38 o 23 3 2 922.37 959.88 37.93 o 25 3 2 1099.00 958.59 46.55 o 27 3 2 522.27 478.95 37.35 o 29 3 2 1060.77 977.51 45.20 o 31 3 2 523.52 559.63 39.25 o -28 4 2 7.89 27.27 41.07 o -26 4 2 125.23 107.42 39.19 o -24 4 2 142.99 114.02 36.52 o -22 4 2 366.29 334.98 39.70 o -20 4 2 349.73 388.13 42.73 o -18 4 2 1868.78 1886.01 78.25 o -16 4 2 565.11 558.27 50.03 o -14 4 2 274.03 348.29 57.19 o -12 4 2 3567.22 3547.57 95.18 o -10 4 2 2716.45 2809.83 56.31 o -8 4 2 1030.29 997.07 38.88 o -6 4 2 2391.95 2366.55 67.44 o -4 4 2 1953.53 1817.60 75.44 o -2 4 2 67.53 92.65 32.35 o 0 4 2 24.83 32.42 41.08 o 2 4 2 2.68 11.52 41.38 o 4 4 2 500.19 475.19 40.63 o 6 4 2 782.37 811.34 37.79 o 8 4 2 1320.34 1323.53 48.17 o 10 4 2 993.17 1042.05 63.56 o 12 4 2 609.62 592.40 43.79 o 14 4 2 1060.88 1076.86 40.22 o 16 4 2 412.67 376.36 35.70 o 18 4 2 549.85 498.40 38.57 o 20 4 2 907.89 898.61 56.76 o 22 4 2 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