#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206686.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_2206686_Fobs loop_ _publ_author_name 'Mack, Eric T.' 'Brown, Matthew J.' 'Krause, Jeanette A.' 'Lieberman, Deborah L.' 'Pinhas, Allan R.' _publ_section_title ; 2-(2-Bromo-4-chloroanilino)-2-phenylethanol ; _journal_coeditor_code FL6179 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2810 _journal_page_last o2812 _journal_volume 61 _journal_year 2005 _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 25.5382 _cell_length_b 25.5382 _cell_length_c 8.4031 _exptl_crystal_F_000 2624.00 _reflns_d_resolution_high 0.8319 _[local]_cod_data_source_file fl6179Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 694.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-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 83301.49 77185.25 1571.62 o 2 2 0 19943.47 19218.03 426.74 o -2 4 0 8997.32 8672.33 182.40 o 0 4 0 24642.47 24267.19 495.71 o 2 4 0 63095.71 60939.16 1497.94 o 4 4 0 2072.18 2438.49 57.40 o -4 6 0 345374.03 328630.03 6684.88 o -2 6 0 253.52 456.14 69.86 o 0 6 0 1429.38 1224.25 34.57 o 2 6 0 128009.73 125960.90 2805.16 o 4 6 0 154228.41 153485.86 3866.67 o 6 6 0 1437.31 1518.38 52.85 o -6 8 0 46367.06 50288.22 1117.95 o -4 8 0 65687.73 62820.97 1714.81 o -2 8 0 178548.11 172474.31 4616.97 o 0 8 0 19952.69 19901.68 430.63 o 2 8 0 10571.05 11277.98 261.65 o 4 8 0 12228.94 13492.45 313.48 o 6 8 0 1328.07 1326.08 51.85 o 8 8 0 26417.52 27422.54 729.87 o -8 10 0 139418.78 146720.23 3251.43 o -6 10 0 79158.20 83985.57 1711.56 o -4 10 0 170.67 228.57 17.61 o -2 10 0 18279.06 19989.89 416.93 o 0 10 0 39522.16 38985.94 1195.74 o 2 10 0 89687.95 91170.18 2028.45 o 4 10 0 150081.47 142333.25 3503.42 o 6 10 0 2524.62 3130.17 99.99 o 8 10 0 196110.50 198206.14 5137.01 o 10 10 0 128581.74 125677.81 3098.66 o -10 12 0 35281.13 35201.20 890.74 o -8 12 0 447.23 630.57 40.05 o -6 12 0 26418.83 26475.69 605.35 o -4 12 0 8095.47 10250.45 340.22 o -2 12 0 15555.03 13356.50 314.37 o 0 12 0 48021.77 48366.60 1204.26 o 2 12 0 858.63 1016.34 48.22 o 4 12 0 67602.15 66254.97 1476.19 o 6 12 0 50.22 24.33 18.41 o 8 12 0 1190.36 1099.83 53.17 o 10 12 0 51000.32 51207.27 1285.12 o 12 12 0 10202.40 10062.70 280.36 o -12 14 0 502.68 408.78 24.50 o -10 14 0 65.18 70.48 26.38 o -8 14 0 28658.68 27598.21 704.71 o -6 14 0 145249.25 132293.19 3293.78 o -4 14 0 11012.64 12699.99 336.98 o -2 14 0 138810.42 138575.97 3415.36 o 0 14 0 64690.55 67267.73 1665.05 o 2 14 0 4187.42 3825.22 120.67 o 4 14 0 6181.82 6671.56 192.31 o 6 14 0 6171.08 5703.39 169.82 o 8 14 0 92.26 108.08 26.31 o 10 14 0 25597.26 22275.34 579.78 o 12 14 0 12566.76 11591.03 173.89 o 14 14 0 344.96 344.71 32.21 o -14 16 0 5092.36 5291.22 166.69 o -12 16 0 41736.52 39984.88 874.30 o -10 16 0 2632.15 2457.59 77.42 o -8 16 0 12104.07 12301.29 378.07 o -6 16 0 28368.00 26881.18 792.02 o -4 16 0 1169.09 1110.20 55.79 o -2 16 0 389.61 435.73 38.08 o 0 16 0 34838.71 31931.47 811.01 o 2 16 0 16024.35 17253.25 473.78 o 4 16 0 31003.44 31167.33 796.43 o 6 16 0 40929.13 37272.60 948.17 o 8 16 0 64988.39 62071.61 1026.00 o 10 16 0 2135.38 1974.39 51.32 o 12 16 0 3204.45 3191.71 75.06 o 14 16 0 132.59 166.14 34.23 o 16 16 0 30772.54 29296.23 515.42 o -16 18 0 14679.84 14614.98 352.05 o -14 18 0 11779.74 11880.33 351.41 o -12 18 0 57994.46 55293.26 1525.57 o -10 18 0 1.75 60.00 26.11 o -8 18 0 879.92 855.83 40.75 o -6 18 0 2952.37 2838.73 72.54 o -4 18 0 1970.63 2028.03 56.80 o -2 18 0 7327.68 7042.07 110.85 o 0 18 0 50182.57 46549.93 587.61 o 2 18 0 22209.40 20942.60 283.47 o 4 18 0 9339.13 8870.56 128.03 o 6 18 0 16444.17 15837.43 226.96 o 8 18 0 747.61 744.50 32.34 o 10 18 0 582.86 644.32 48.26 o 12 18 0 10575.96 10442.63 223.97 o 14 18 0 4057.87 3885.83 103.46 o 16 18 0 2341.56 2287.00 72.88 o 18 18 0 21994.77 22420.54 398.58 o -18 20 0 2125.62 2180.69 78.66 o -16 20 0 1597.26 1529.10 82.37 o -14 20 0 42.57 38.22 32.48 o -12 20 0 863.65 888.98 76.92 o -10 20 0 66839.94 57482.96 2519.99 o -8 20 0 6651.02 6412.35 153.16 o -6 20 0 42298.20 41421.54 809.65 o -4 20 0 23869.01 22090.62 342.22 o -2 20 0 2736.80 2771.88 59.64 o 0 20 0 8447.24 7978.95 133.27 o 2 20 0 13831.33 13407.54 194.62 o 4 20 0 994.18 1010.62 36.55 o 6 20 0 7284.51 6797.12 139.01 o 8 20 0 43898.87 43671.69 692.95 o 10 20 0 2333.92 2337.60 67.52 o 12 20 0 29212.38 30244.08 586.03 o 14 20 0 11162.49 10780.01 238.35 o 16 20 0 2589.61 2593.86 77.11 o 18 20 0 7763.27 7939.46 171.80 o 20 20 0 3.95 49.97 28.49 o -20 22 0 586.20 509.70 55.42 o -18 22 0 162.35 174.58 35.21 o -16 22 0 1453.29 1594.58 83.91 o -14 22 0 208.23 200.36 78.73 o -12 22 0 2093.45 2096.98 100.67 o -10 22 0 38415.73 38030.20 1157.18 o -8 22 0 3140.37 2908.25 149.98 o -6 22 0 9532.06 9346.06 209.45 o -4 22 0 304.65 281.82 28.03 o -2 22 0 4280.38 4187.24 90.14 o 0 22 0 234.52 309.74 29.30 o 2 22 0 14747.08 14939.46 235.52 o 4 22 0 54577.28 55520.63 875.25 o 6 22 0 1513.68 1497.28 49.36 o 8 22 0 43910.42 43919.80 697.75 o 10 22 0 988.84 977.16 43.07 o 12 22 0 40.14 104.11 31.65 o 14 22 0 6436.80 6506.51 148.89 o 16 22 0 141.28 187.26 24.30 o 18 22 0 8.21 14.06 20.41 o 20 22 0 9461.70 8542.42 316.49 o -18 24 0 202.55 213.41 41.96 o -16 24 0 17723.95 18668.18 531.73 o -14 24 0 14808.28 13431.30 398.04 o -12 24 0 1208.16 1100.01 68.96 o -10 24 0 795.05 1201.40 148.40 o -8 24 0 234.99 370.96 38.84 o -6 24 0 361.96 430.19 35.60 o -4 24 0 9737.21 9810.43 193.13 o -2 24 0 24149.24 23096.53 422.98 o 0 24 0 3751.97 3972.68 97.50 o 2 24 0 13422.41 13426.69 232.48 o 4 24 0 1202.57 1308.90 45.66 o 6 24 0 173.19 166.03 22.03 o 8 24 0 13386.06 13441.67 250.92 o 10 24 0 9823.38 10389.96 199.39 o 12 24 0 102.43 95.51 20.74 o 14 24 0 8501.19 8733.56 185.80 o 16 24 0 3057.02 3116.66 79.32 o 18 24 0 3655.98 3927.97 161.61 o -14 26 0 3.68 41.95 28.76 o -12 26 0 2077.62 2027.47 89.23 o -10 26 0 185.90 231.70 38.74 o -8 26 0 9082.13 8245.04 438.22 o -6 26 0 760.96 814.09 49.41 o -4 26 0 1697.74 1620.17 59.90 o -2 26 0 10398.79 10277.54 198.56 o 0 26 0 246.67 271.82 25.74 o 2 26 0 2146.35 2075.51 65.29 o 4 26 0 5840.91 5679.86 111.50 o 6 26 0 712.75 688.32 32.75 o 8 26 0 17496.94 17868.27 361.04 o 10 26 0 21492.71 21875.07 440.68 o 12 26 0 912.17 912.52 39.31 o 14 26 0 15477.38 16058.19 314.36 o 16 26 0 3269.90 3733.63 167.31 o -12 28 0 43.79 46.62 39.37 o -10 28 0 5475.92 5526.79 181.87 o -8 28 0 12012.56 11162.57 499.86 o -6 28 0 115.33 141.73 35.68 o -4 28 0 3382.39 3204.39 127.78 o -2 28 0 4.46 4.51 19.87 o 0 28 0 993.75 885.76 37.19 o 2 28 0 1006.84 1021.09 35.63 o 4 28 0 7278.64 7264.55 131.62 o 6 28 0 6.69 38.78 19.15 o 8 28 0 4595.25 4744.72 98.70 o 10 28 0 2073.09 2217.26 57.93 o 12 28 0 134.61 123.59 20.86 o -6 30 0 8624.01 8804.70 393.15 o -4 30 0 567.42 449.61 59.05 o -2 30 0 20259.21 20787.77 841.73 o 0 30 0 9805.89 9848.23 304.72 o 2 30 0 355.75 323.91 25.41 o 4 30 0 1876.72 1960.96 63.45 o 0 1 1 1952.43 2254.57 37.03 o -1 2 1 27315.91 27186.44 463.77 o 1 2 1 10086.17 10339.93 209.79 o -2 3 1 2025.58 2167.86 52.59 o 0 3 1 25128.39 27082.01 391.23 o 2 3 1 4822.79 4986.47 83.91 o -3 4 1 47745.50 49282.47 753.74 o -1 4 1 827.52 1036.52 36.24 o 1 4 1 116218.02 114620.47 2326.18 o 3 4 1 7050.86 6967.48 113.39 o -4 5 1 1201.74 1486.46 38.27 o -2 5 1 207260.23 201219.72 3010.94 o 0 5 1 37524.91 38012.05 571.34 o 2 5 1 429.90 493.90 14.91 o 4 5 1 10335.45 11815.06 179.73 o -5 6 1 20034.18 19901.68 406.34 o -3 6 1 61751.88 64159.64 1067.46 o -1 6 1 129753.09 127439.34 1913.22 o 1 6 1 12324.71 12496.59 260.69 o 3 6 1 10430.59 11201.60 178.04 o 5 6 1 18447.33 19776.97 287.32 o -6 7 1 29527.67 29290.02 608.55 o -4 7 1 21029.54 21421.42 394.79 o -2 7 1 72105.77 72252.57 1395.22 o 0 7 1 23973.88 24624.27 371.92 o 2 7 1 35211.42 35136.73 797.02 o 4 7 1 19571.11 19914.94 380.25 o 6 7 1 1388.25 1330.82 51.87 o -7 8 1 8726.75 9066.74 152.70 o -5 8 1 6386.80 7091.84 115.15 o -3 8 1 69753.53 70777.52 1305.01 o -1 8 1 70930.59 70938.01 1064.25 o 1 8 1 35493.15 36375.33 550.47 o 3 8 1 88410.47 90494.35 1660.32 o 5 8 1 9759.48 10352.83 181.89 o 7 8 1 2832.81 2915.49 122.19 o -8 9 1 544.10 346.47 19.51 o -6 9 1 3105.66 2538.39 46.77 o -4 9 1 60685.56 60041.02 867.60 o -2 9 1 47020.87 49307.66 741.71 o 0 9 1 18802.35 20401.83 311.50 o 2 9 1 1294.36 1258.79 28.91 o 4 9 1 56247.28 58527.42 1036.96 o 6 9 1 61818.07 64122.18 1236.59 o 8 9 1 230.99 370.71 19.50 o -9 10 1 10634.36 11489.45 216.63 o -7 10 1 10248.83 10301.90 184.15 o -5 10 1 19431.68 21644.43 348.52 o -3 10 1 56224.32 59012.37 851.87 o -1 10 1 1971.45 2138.06 43.42 o 1 10 1 73451.61 72126.86 1133.37 o 3 10 1 25330.47 25062.14 422.88 o 5 10 1 33632.05 34612.23 749.98 o 7 10 1 36204.68 36328.21 644.29 o 9 10 1 1123.94 1253.79 36.39 o -10 11 1 17634.57 17170.12 317.24 o -8 11 1 16.72 46.26 12.99 o -6 11 1 31191.98 32003.87 589.09 o -4 11 1 20.92 142.54 12.50 o -2 11 1 50219.63 52997.83 836.33 o 0 11 1 2427.84 2410.21 53.36 o 2 11 1 25210.32 24586.28 417.12 o 4 11 1 2618.59 2977.72 63.86 o 6 11 1 16983.13 17595.80 303.72 o 8 11 1 8538.57 8530.75 166.96 o 10 11 1 53141.90 54355.11 1150.45 o -11 12 1 7901.07 7717.09 186.34 o -9 12 1 22117.49 21511.90 371.10 o -7 12 1 40637.09 39894.82 670.49 o -5 12 1 3221.13 2912.90 56.41 o -3 12 1 3634.32 3212.59 63.61 o -1 12 1 508.57 628.95 24.38 o 1 12 1 32512.35 34218.50 575.53 o 3 12 1 2.08 -13.25 13.25 o 5 12 1 14677.38 14125.74 322.25 o 7 12 1 10246.62 11062.49 210.69 o 9 12 1 25447.43 23797.23 465.37 o 11 12 1 6809.43 6365.61 143.50 o -12 13 1 12322.75 11713.28 141.83 o -10 13 1 818.10 870.49 38.30 o -8 13 1 953.34 871.49 31.52 o -6 13 1 1241.28 807.87 31.26 o -4 13 1 21299.54 20792.82 357.43 o -2 13 1 1162.90 1296.55 36.33 o 0 13 1 162.69 225.51 17.42 o 2 13 1 17797.58 18697.72 397.85 o 4 13 1 34127.64 34455.29 614.55 o 6 13 1 1895.73 1958.25 53.03 o 8 13 1 16547.58 17140.10 377.26 o 10 13 1 301.47 286.24 28.75 o 12 13 1 31807.08 30087.26 370.53 o -13 14 1 1934.74 1734.47 34.91 o -11 14 1 1716.79 1894.46 62.11 o -9 14 1 29476.56 27562.53 818.83 o -7 14 1 5443.24 5472.59 122.14 o -5 14 1 24309.29 20912.44 1231.99 o -3 14 1 1731.94 1428.78 56.69 o -1 14 1 26063.45 25291.85 431.47 o 1 14 1 27019.32 27175.47 488.52 o 3 14 1 63.97 122.10 16.95 o 5 14 1 7584.14 7290.65 162.18 o 7 14 1 50.48 81.19 19.05 o 9 14 1 24502.07 24447.25 481.62 o 11 14 1 4783.99 4560.67 67.66 o 13 14 1 6845.06 6049.02 75.94 o -14 15 1 2.88 76.41 23.98 o -12 15 1 25090.85 23654.58 319.27 o -10 15 1 12631.73 12210.30 162.13 o -8 15 1 24098.84 23630.13 467.33 o -6 15 1 22762.11 21805.39 696.76 o -4 15 1 32751.85 29980.83 731.25 o -2 15 1 123.59 264.02 21.40 o 0 15 1 21493.12 22372.69 407.67 o 2 15 1 16975.05 17134.02 317.52 o 4 15 1 6792.87 6692.93 137.82 o 6 15 1 3628.51 3228.82 85.14 o 8 15 1 11341.64 10453.79 231.66 o 10 15 1 55618.30 53498.87 502.31 o 12 15 1 1206.18 1179.97 27.46 o 14 15 1 127.85 120.53 15.43 o -15 16 1 178.71 181.43 18.59 o -13 16 1 4509.13 4259.83 80.55 o -11 16 1 191.82 204.77 18.00 o -9 16 1 254.15 310.29 20.27 o -7 16 1 3111.26 3135.43 68.20 o -5 16 1 1666.13 1508.37 54.14 o -3 16 1 2666.40 2564.03 66.19 o -1 16 1 46367.91 43212.25 770.09 o 1 16 1 2136.35 2066.32 54.21 o 3 16 1 31809.87 30381.17 786.17 o 5 16 1 9910.27 9318.11 200.90 o 7 16 1 18416.44 18055.12 183.36 o 9 16 1 9201.43 8808.45 94.46 o 11 16 1 11857.19 11819.30 125.95 o 13 16 1 9654.53 9457.55 140.03 o 15 16 1 435.62 460.44 22.53 o -16 17 1 5276.13 4929.63 92.78 o -14 17 1 7924.21 7916.61 137.74 o -12 17 1 5.38 45.99 18.00 o -10 17 1 3635.16 3409.08 66.80 o -8 17 1 10446.90 10061.19 146.29 o -6 17 1 15102.11 14494.69 187.37 o -4 17 1 1490.58 1375.91 35.87 o -2 17 1 6188.03 6413.57 107.37 o 0 17 1 530.33 538.63 27.27 o 2 17 1 26297.37 24443.19 308.08 o 4 17 1 14342.10 13918.00 150.69 o 6 17 1 851.03 745.36 21.20 o 8 17 1 3107.88 3022.08 42.15 o 10 17 1 29309.22 28080.65 275.16 o 12 17 1 2903.08 2874.56 53.36 o 14 17 1 8253.81 7940.48 119.41 o 16 17 1 2805.04 2790.13 55.33 o -17 18 1 340.35 382.55 29.71 o -15 18 1 8911.13 8853.65 148.84 o -13 18 1 1314.22 1313.43 45.57 o -11 18 1 27774.90 26812.37 452.69 o -9 18 1 2406.12 2342.58 47.68 o -7 18 1 8723.61 7989.62 114.72 o -5 18 1 1865.87 1822.50 48.18 o -3 18 1 2347.28 2091.85 39.57 o -1 18 1 20.30 63.74 11.23 o 1 18 1 9192.23 8488.92 91.47 o 3 18 1 12578.50 12301.32 130.41 o 5 18 1 12593.29 12324.66 126.12 o 7 18 1 35321.55 34257.74 331.78 o 9 18 1 802.85 739.69 21.58 o 11 18 1 20528.55 20087.04 234.76 o 13 18 1 5596.55 5619.45 86.01 o 15 18 1 2425.01 2478.03 61.97 o 17 18 1 2965.75 3084.72 58.24 o -18 19 1 1209.85 1249.27 45.48 o -16 19 1 8.41 42.41 18.52 o -14 19 1 6590.82 5974.00 129.84 o -12 19 1 20956.39 20962.97 345.32 o -10 19 1 495.90 547.12 33.80 o -8 19 1 7076.82 6806.08 115.73 o -6 19 1 421.28 415.28 21.10 o -4 19 1 6192.54 5809.14 89.50 o -2 19 1 24477.00 23984.85 255.83 o 0 19 1 37734.55 36496.71 349.41 o 2 19 1 146.25 196.37 13.79 o 4 19 1 2239.69 2194.36 34.19 o 6 19 1 1094.70 1068.44 25.36 o 8 19 1 26452.62 26217.11 299.65 o 10 19 1 2160.92 2204.30 42.24 o 12 19 1 460.47 507.08 21.41 o 14 19 1 3.49 29.22 13.90 o 16 19 1 15838.87 15659.29 201.72 o 18 19 1 4198.20 4348.29 77.02 o -19 20 1 83.03 136.05 22.25 o -17 20 1 1904.82 1858.23 83.29 o -15 20 1 1806.46 1706.06 50.27 o -13 20 1 504.91 691.83 34.38 o -11 20 1 2289.44 2643.47 70.74 o -9 20 1 3631.16 3370.76 72.53 o -7 20 1 36211.55 34252.96 476.58 o -5 20 1 2420.89 2308.95 81.67 o -3 20 1 19979.68 19873.46 268.12 o -1 20 1 18530.19 18669.09 194.00 o 1 20 1 1235.61 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