#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/01/2230112.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_2230112_Fobs loop_ _publ_author_name 'Fu, Chun-Yan' 'Liu, Yong-Hui' 'Zhou, Zhong-Liu' 'Tang, Hong' _publ_section_title ; 4,4'-[4,4'-Sulfonylbis(p-phenyleneoxy)]dibutanoic acid ; _journal_coeditor_code PK2315 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1048 _journal_volume 67 _journal_year 2011 _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 94.711 _cell_angle_gamma 90.000 _cell_length_a 30.9454 _cell_length_b 8.0964 _cell_length_c 16.0322 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.7815 _[local]_cod_data_source_file pk2315Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.41 _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 10777.79 10460.73 165.03 o 6 0 0 2605.31 2608.23 46.92 o 8 0 0 69.59 91.92 12.43 o 10 0 0 6118.18 5342.91 134.59 o 12 0 0 4639.48 5266.29 136.18 o 14 0 0 5213.08 5275.96 207.71 o 16 0 0 5244.85 6428.78 168.54 o 18 0 0 521.35 399.87 56.63 o 20 0 0 47.61 57.90 18.59 o 22 0 0 1437.64 1302.90 112.48 o 24 0 0 1547.47 1601.24 72.67 o 26 0 0 48.29 28.33 22.59 o 28 0 0 409.67 411.58 45.28 o 30 0 0 604.69 565.69 88.08 o 32 0 0 340.39 309.29 74.94 o 34 0 0 840.12 637.00 103.14 o 36 0 0 22.58 1.49 48.69 o 38 0 0 977.05 1281.19 153.66 o 1 1 0 809.07 642.89 16.99 o 3 1 0 5852.37 6071.58 143.67 o 5 1 0 7162.53 7339.20 98.18 o 7 1 0 1665.64 1693.08 27.57 o 9 1 0 24503.39 23974.60 377.99 o 11 1 0 3878.64 3899.07 71.54 o 13 1 0 109.64 126.20 11.60 o 15 1 0 2983.11 3068.84 65.54 o 17 1 0 1255.99 1570.02 50.07 o 19 1 0 1699.28 1769.02 49.32 o 21 1 0 852.28 901.10 36.64 o 23 1 0 665.55 652.36 33.80 o 25 1 0 713.11 666.83 36.83 o 27 1 0 383.19 401.29 39.12 o 29 1 0 1089.10 1118.32 49.53 o 31 1 0 2334.81 2242.47 139.81 o 33 1 0 68.51 61.82 41.80 o 35 1 0 128.52 170.91 46.33 o 37 1 0 2.26 27.46 36.70 o 39 1 0 93.25 39.69 42.53 o 0 2 0 64254.34 61448.80 1347.41 o 2 2 0 18118.07 17814.72 346.33 o 4 2 0 7107.85 6688.57 160.22 o 6 2 0 60.50 69.29 10.06 o 8 2 0 9240.53 9929.40 231.07 o 10 2 0 2781.23 2980.26 118.57 o 12 2 0 168.58 192.77 14.70 o 14 2 0 2764.99 3189.75 67.41 o 16 2 0 1666.62 1593.00 41.23 o 18 2 0 15.78 4.88 6.88 o 20 2 0 304.65 347.08 22.34 o 22 2 0 591.31 638.57 30.51 o 24 2 0 801.30 823.02 33.05 o 26 2 0 64.37 67.29 26.04 o 28 2 0 2239.75 2150.65 67.06 o 30 2 0 37.76 38.94 24.40 o 32 2 0 514.75 591.78 51.17 o 34 2 0 1181.44 1186.21 111.15 o 36 2 0 283.67 161.16 83.48 o 38 2 0 3.89 -32.22 32.22 o 1 3 0 914.81 718.86 23.05 o 3 3 0 92.86 66.56 11.09 o 5 3 0 2839.70 2892.97 103.59 o 7 3 0 2149.92 2333.10 71.33 o 9 3 0 951.68 922.33 35.25 o 11 3 0 3156.22 3493.33 71.95 o 13 3 0 300.98 378.38 21.76 o 15 3 0 1062.03 1112.81 36.22 o 17 3 0 0.29 -1.40 10.50 o 19 3 0 205.78 223.75 20.62 o 21 3 0 84.90 72.46 16.78 o 23 3 0 32.91 12.44 15.14 o 25 3 0 315.07 264.20 35.89 o 27 3 0 535.44 583.49 47.93 o 29 3 0 249.25 213.57 35.15 o 31 3 0 17.90 1.56 26.20 o 33 3 0 12.70 10.33 26.17 o 35 3 0 1.94 0.59 27.49 o 37 3 0 9.45 35.29 52.96 o 0 4 0 3167.30 3066.49 91.73 o 2 4 0 153.99 128.14 21.61 o 4 4 0 3179.94 3949.73 110.60 o 6 4 0 4421.69 4815.04 147.57 o 8 4 0 930.58 874.76 35.42 o 10 4 0 5696.76 6218.74 136.73 o 12 4 0 985.35 1076.27 41.79 o 14 4 0 1081.74 1197.36 39.35 o 16 4 0 1326.88 1200.34 40.63 o 18 4 0 1026.80 1036.56 41.59 o 20 4 0 2037.82 1850.72 55.54 o 22 4 0 363.66 327.21 27.76 o 24 4 0 481.43 476.37 61.69 o 26 4 0 339.37 320.44 38.47 o 28 4 0 380.40 391.92 42.69 o 30 4 0 3.72 3.09 31.99 o 32 4 0 268.48 285.26 57.92 o 34 4 0 39.27 31.80 37.04 o 36 4 0 9.13 -46.09 46.09 o 1 5 0 729.02 705.38 28.45 o 3 5 0 1834.43 1853.66 49.40 o 5 5 0 516.13 532.67 27.57 o 7 5 0 3890.73 3768.28 112.55 o 9 5 0 7712.72 8330.44 215.93 o 11 5 0 340.46 299.87 31.34 o 13 5 0 52.83 41.86 13.21 o 15 5 0 487.89 489.13 29.27 o 17 5 0 0.32 20.61 13.40 o 19 5 0 1561.25 1664.17 53.68 o 21 5 0 427.36 453.98 37.34 o 23 5 0 1440.30 1179.19 80.18 o 25 5 0 220.36 178.66 43.47 o 27 5 0 345.30 412.77 71.22 o 29 5 0 116.80 132.58 46.46 o 31 5 0 801.94 907.43 85.69 o 33 5 0 193.42 152.52 51.30 o 0 6 0 3301.01 3218.26 106.93 o 2 6 0 544.28 546.08 30.65 o 4 6 0 10261.20 10364.35 188.71 o 6 6 0 2869.27 2993.65 72.79 o 8 6 0 3583.49 3328.98 124.32 o 10 6 0 641.95 582.31 51.80 o 12 6 0 0.26 -17.73 17.73 o 14 6 0 505.16 478.13 38.13 o 16 6 0 212.46 213.89 28.37 o 18 6 0 692.88 597.09 44.02 o 20 6 0 45.05 -24.19 24.36 o 22 6 0 1051.40 1142.85 87.20 o 24 6 0 2189.19 2131.63 108.39 o 26 6 0 1.60 -28.49 28.49 o 28 6 0 238.18 144.43 48.63 o 30 6 0 8.94 0.24 39.00 o 32 6 0 30.71 7.39 49.84 o 1 7 0 286.57 275.53 25.99 o 3 7 0 125.86 178.65 39.09 o 5 7 0 26.99 28.74 18.90 o 7 7 0 0.38 -3.25 15.54 o 9 7 0 877.26 900.54 81.15 o 11 7 0 26.24 7.62 17.82 o 13 7 0 427.07 424.53 40.08 o 15 7 0 6.38 18.00 18.82 o 17 7 0 49.18 38.99 24.37 o 19 7 0 1038.53 1212.24 226.11 o 21 7 0 20.08 -25.28 30.70 o 23 7 0 175.55 165.06 46.66 o 25 7 0 316.89 394.65 101.86 o 27 7 0 93.95 71.69 43.69 o 29 7 0 257.14 376.54 95.91 o 0 8 0 59.74 48.62 41.06 o 2 8 0 99.93 175.37 47.57 o 4 8 0 8.73 2.81 22.81 o 6 8 0 22.25 29.57 26.38 o 8 8 0 616.75 623.03 90.73 o 10 8 0 328.83 340.53 37.50 o 12 8 0 289.55 347.75 43.74 o 14 8 0 15.67 26.64 17.26 o 16 8 0 10.22 12.56 17.24 o 18 8 0 243.18 253.84 37.44 o 20 8 0 444.08 391.38 59.78 o 22 8 0 65.85 32.68 101.83 o 24 8 0 42.98 39.58 59.76 o 1 9 0 37.07 42.82 30.23 o 3 9 0 64.69 59.90 32.83 o 5 9 0 116.13 101.93 36.84 o 7 9 0 17.18 -11.00 27.13 o 9 9 0 531.05 614.85 169.39 o 11 9 0 97.87 34.83 53.05 o 13 9 0 16.35 -14.13 33.53 o 15 9 0 136.47 119.60 40.90 o 0 10 0 510.90 616.75 100.56 o 2 10 0 162.56 232.91 47.80 o 4 10 0 155.92 102.21 54.94 o 6 10 0 0.43 -38.60 38.60 o 8 10 0 423.28 446.30 86.39 o 10 10 0 5.81 52.79 48.05 o -39 1 1 12.41 35.63 39.45 o -37 1 1 1.70 -10.27 32.39 o -35 1 1 0.43 7.07 41.03 o -33 1 1 134.94 153.44 46.32 o -31 1 1 149.90 127.55 23.01 o -29 1 1 714.45 783.46 43.99 o -27 1 1 84.80 106.28 20.13 o -25 1 1 595.83 581.20 51.01 o -23 1 1 741.51 757.03 37.05 o -21 1 1 1657.06 1645.95 49.45 o -19 1 1 18.79 22.67 13.96 o -17 1 1 0.79 0.55 9.04 o -15 1 1 1915.12 1775.37 38.77 o -13 1 1 309.12 238.67 15.07 o -11 1 1 1568.74 1738.38 33.26 o -9 1 1 8959.06 8270.07 154.78 o -7 1 1 434.61 465.66 14.75 o -5 1 1 23921.69 23045.97 360.59 o -3 1 1 4207.89 3722.47 110.79 o -1 1 1 5723.52 6136.54 115.75 o 1 1 1 72.42 68.26 5.09 o 3 1 1 76959.00 74333.29 2287.39 o 5 1 1 2289.23 2487.50 37.63 o 7 1 1 1733.83 1888.98 30.95 o 9 1 1 8434.42 8263.18 121.96 o 11 1 1 1488.94 1468.73 46.82 o 13 1 1 428.11 378.12 33.50 o 15 1 1 85.40 117.29 11.58 o 17 1 1 545.08 495.28 45.26 o 19 1 1 830.32 926.50 35.56 o 21 1 1 24.96 5.21 11.77 o 23 1 1 34.15 39.79 16.00 o 25 1 1 456.19 457.55 30.54 o 27 1 1 996.53 1053.68 45.41 o 29 1 1 531.76 632.29 79.51 o 31 1 1 467.46 436.05 43.28 o 33 1 1 32.16 -7.97 44.66 o 35 1 1 34.87 -8.38 35.60 o 37 1 1 54.13 86.33 44.90 o 39 1 1 23.72 41.42 43.60 o -38 2 1 204.72 176.72 51.29 o -36 2 1 841.61 796.82 82.83 o -34 2 1 45.68 41.85 26.58 o -32 2 1 82.09 61.20 26.76 o -30 2 1 118.83 130.70 27.52 o -28 2 1 2378.41 2400.80 71.42 o -26 2 1 1320.02 1413.59 51.83 o -24 2 1 1005.21 992.52 41.69 o -22 2 1 1038.07 984.45 33.82 o -20 2 1 1444.17 1430.90 41.81 o -18 2 1 732.92 581.63 37.71 o -16 2 1 8606.48 8747.07 152.56 o -14 2 1 4614.68 5076.00 94.00 o -12 2 1 1083.36 1057.35 30.21 o -10 2 1 832.43 690.96 28.83 o -8 2 1 161.30 44.91 38.10 o -6 2 1 8990.12 9497.72 223.42 o -4 2 1 7792.46 7294.93 141.47 o -2 2 1 9545.35 9461.26 206.46 o 0 2 1 47687.35 46597.53 837.17 o 2 2 1 13918.39 14854.50 274.86 o 4 2 1 65523.70 64802.46 1163.25 o 6 2 1 6638.41 7189.38 123.44 o 8 2 1 7753.94 7654.76 183.98 o 10 2 1 987.03 865.63 31.54 o 12 2 1 10376.52 10842.50 185.39 o 14 2 1 4188.20 4357.61 86.93 o 16 2 1 26.81 18.73 7.01 o 18 2 1 3806.95 3411.48 114.41 o 20 2 1 1017.71 1084.66 36.84 o 22 2 1 2337.03 2351.69 59.67 o 24 2 1 112.33 120.38 16.26 o 26 2 1 3333.31 3300.49 92.95 o 28 2 1 315.80 269.69 35.41 o 30 2 1 0.82 -5.95 21.64 o 32 2 1 99.45 51.06 27.34 o 34 2 1 569.75 467.15 74.36 o 36 2 1 15.04 55.99 40.29 o 38 2 1 55.34 142.20 48.11 o -37 3 1 22.83 -44.51 48.47 o -35 3 1 44.38 13.02 34.02 o -33 3 1 459.92 441.38 48.31 o -31 3 1 642.13 684.77 54.80 o -29 3 1 45.95 25.65 26.53 o -27 3 1 1565.24 1582.81 69.60 o -25 3 1 5.90 11.42 26.30 o -23 3 1 2144.19 2073.63 74.35 o -21 3 1 241.24 169.44 35.90 o -19 3 1 3205.56 3063.38 79.30 o -17 3 1 4698.40 4911.07 98.68 o -15 3 1 56.42 31.97 10.26 o -13 3 1 7206.45 6924.17 126.49 o -11 3 1 205.70 157.73 18.65 o -9 3 1 26134.32 27559.30 511.12 o -7 3 1 11988.61 11392.33 269.32 o -5 3 1 16548.74 17819.44 404.95 o -3 3 1 189.42 195.79 14.65 o -1 3 1 1252.06 1556.04 41.11 o 1 3 1 1762.47 1711.77 39.67 o 3 3 1 24441.24 24744.41 455.80 o 5 3 1 166.28 122.46 16.15 o 7 3 1 2832.19 3556.86 114.41 o 9 3 1 7929.77 8666.45 151.98 o 11 3 1 2982.92 3084.34 66.48 o 13 3 1 181.29 255.95 18.64 o 15 3 1 631.18 611.67 29.39 o 17 3 1 559.67 585.88 34.41 o 19 3 1 994.59 943.21 37.79 o 21 3 1 269.32 264.03 24.93 o 23 3 1 232.66 157.90 51.92 o 25 3 1 565.73 579.67 36.71 o 27 3 1 3721.21 3635.52 111.69 o 29 3 1 594.36 737.26 55.27 o 31 3 1 728.30 875.35 62.01 o 33 3 1 15.03 15.29 27.44 o 35 3 1 8.38 -31.89 31.89 o 37 3 1 32.94 68.16 41.24 o -36 4 1 22.85 38.44 40.59 o -34 4 1 22.09 7.68 34.88 o -32 4 1 389.92 457.25 74.02 o -30 4 1 16.06 -26.32 26.32 o -28 4 1 8.35 8.39 29.37 o -26 4 1 1055.67 1191.30 109.09 o -24 4 1 1128.66 1134.92 59.22 o -22 4 1 3473.02 3409.38 101.30 o -20 4 1 3105.34 3122.55 75.44 o -18 4 1 979.32 1026.40 52.86 o -16 4 1 1475.41 1451.82 45.13 o -14 4 1 815.53 789.30 31.63 o -12 4 1 38.94 27.44 18.89 o -10 4 1 1942.84 2210.19 206.84 o -8 4 1 150.87 85.51 27.99 o -6 4 1 5023.43 5028.32 110.74 o -4 4 1 960.94 834.24 31.61 o -2 4 1 1307.17 1424.93 37.93 o 0 4 1 82.22 108.89 12.22 o 2 4 1 343.96 442.75 21.76 o 4 4 1 3518.16 3900.41 110.19 o 6 4 1 299.31 283.85 22.77 o 8 4 1 7280.15 8098.43 197.42 o 10 4 1 52.37 48.58 11.91 o 12 4 1 2332.78 2418.09 59.23 o 14 4 1 0.11 9.08 10.53 o 16 4 1 512.93 571.76 31.22 o 18 4 1 4533.77 4687.55 101.15 o 20 4 1 1416.35 1299.41 47.27 o 22 4 1 4494.12 4425.08 102.48 o 24 4 1 1.42 5.69 20.52 o 26 4 1 70.63 95.01 27.54 o 28 4 1 60.59 81.82 28.83 o 30 4 1 91.78 89.53 30.98 o 32 4 1 617.17 622.89 69.95 o 34 4 1 466.53 509.08 77.59 o 36 4 1 307.22 273.43 86.43 o -33 5 1 5.04 -42.80 67.40 o -31 5 1 0.19 18.00 35.92 o -29 5 1 805.90 876.76 81.92 o -27 5 1 42.47 -7.25 32.91 o -25 5 1 351.42 365.92 70.28 o -23 5 1 123.77 197.56 40.62 o -21 5 1 1.51 -4.51 27.08 o -19 5 1 337.53 308.65 30.76 o -17 5 1 478.88 435.96 34.33 o -15 5 1 55.13 22.97 12.85 o -13 5 1 402.49 506.08 41.55 o -11 5 1 0.07 3.88 9.53 o -9 5 1 11.87 15.46 15.79 o -7 5 1 84.39 101.58 15.75 o -5 5 1 36.47 14.84 18.62 o -3 5 1 22.72 35.25 11.21 o -1 5 1 379.26 363.11 22.62 o 1 5 1 666.52 780.73 30.13 o 3 5 1 1206.89 1129.47 36.72 o 5 5 1 244.13 227.45 23.61 o 7 5 1 748.42 801.15 37.08 o 9 5 1 625.92 622.37 44.00 o 11 5 1 0.06 18.90 18.63 o 13 5 1 897.13 840.97 36.03 o 15 5 1 333.17 324.65 25.44 o 17 5 1 1.72 -4.27 12.78 o 19 5 1 7.42 -0.95 14.70 o 21 5 1 44.96 37.86 18.00 o 23 5 1 464.95 371.82 50.28 o 25 5 1 535.35 429.59 67.53 o 27 5 1 313.28 240.05 55.58 o 29 5 1 37.35 56.81 36.92 o 31 5 1 37.00 36.54 38.11 o 33 5 1 4.24 -34.70 34.70 o -32 6 1 123.40 372.50 95.44 o -30 6 1 2.01 -35.69 35.69 o -28 6 1 76.44 58.52 40.09 o -26 6 1 7.84 -36.27 36.27 o -24 6 1 186.78 215.69 48.02 o -22 6 1 57.07 61.64 67.06 o -20 6 1 243.34 146.16 37.48 o -18 6 1 4.56 -5.15 16.67 o -16 6 1 52.49 24.71 19.35 o -14 6 1 28.62 23.82 23.47 o -12 6 1 862.57 882.68 96.38 o -10 6 1 975.40 1041.38 61.61 o -8 6 1 180.09 199.58 47.26 o -6 6 1 4310.22 4079.17 89.75 o -4 6 1 106.76 109.92 16.76 o -2 6 1 187.92 178.96 19.02 o 0 6 1 1063.88 1193.93 52.05 o 2 6 1 547.14 535.82 30.40 o 4 6 1 80.27 84.83 15.85 o 6 6 1 1986.49 2179.72 132.83 o 8 6 1 58.34 78.71 16.67 o 10 6 1 514.42 521.48 31.90 o 12 6 1 0.36 -5.57 12.82 o 14 6 1 6.69 -14.30 14.30 o 16 6 1 106.68 116.70 23.56 o 18 6 1 472.32 431.55 38.12 o 20 6 1 4.96 -5.80 17.25 o 22 6 1 115.43 124.79 38.04 o 24 6 1 0.29 -29.54 29.54 o 26 6 1 66.86 62.13 36.49 o 28 6 1 14.34 21.56 37.34 o 30 6 1 40.41 8.64 38.10 o -29 7 1 218.31 388.95 100.46 o -27 7 1 101.91 57.26 55.06 o -25 7 1 427.63 343.71 58.20 o -23 7 1 3.77 -28.67 28.67 o -21 7 1 270.21 216.03 47.42 o -19 7 1 213.32 250.84 47.31 o -17 7 1 31.16 24.75 20.11 o -15 7 1 168.85 186.83 37.80 o -13 7 1 177.88 223.09 45.12 o -11 7 1 166.18 155.31 27.03 o -9 7 1 8.48 -14.10 14.10 o -7 7 1 292.05 312.08 47.97 o -5 7 1 797.43 695.89 47.42 o -3 7 1 397.69 392.99 36.47 o -1 7 1 5150.30 5079.46 130.80 o 1 7 1 84.64 72.20 21.73 o 3 7 1 10279.70 10466.05 195.39 o 5 7 1 19.36 22.60 16.78 o 7 7 1 590.40 557.57 41.91 o 9 7 1 687.87 640.08 45.38 o 11 7 1 96.24 154.68 35.08 o 13 7 1 76.14 80.99 19.07 o 15 7 1 159.09 134.43 22.51 o 17 7 1 63.09 45.29 18.52 o 19 7 1 305.26 386.42 40.03 o 21 7 1 50.24 90.43 36.38 o 23 7 1 58.62 46.01 37.81 o 25 7 1 321.65 288.30 55.89 o 27 7 1 340.31 324.35 61.94 o -24 8 1 112.61 117.36 68.74 o -22 8 1 243.33 181.79 164.23 o -20 8 1 930.73 864.46 80.69 o -18 8 1 231.35 148.90 40.81 o -16 8 1 552.38 615.52 60.61 o -14 8 1 537.45 541.48 83.52 o -12 8 1 19.15 9.45 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