#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216967.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_2216967_Fobs loop_ _publ_author_name 'Chen, Guo-Feng' 'Ma, Guo-Chun' 'Hu, Jing' 'Zhang, Wen-Qin' _publ_section_title ; Bis[4-(2-hydroxyethylamino)phenyl] sulfone ; _journal_coeditor_code BX2122 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o174 _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 102.989 _cell_angle_gamma 90.000 _cell_length_a 25.6432 _cell_length_b 8.1177 _cell_length_c 15.3398 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file bx2122Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70919A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 474.29 _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 2167.93 2017.25 45.84 o 4 0 0 2049.89 1951.70 44.98 o 6 0 0 3213.09 2948.62 44.23 o 8 0 0 22302.24 21702.16 282.58 o 10 0 0 1315.58 1499.02 29.78 o 12 0 0 1234.84 1039.42 38.34 o 14 0 0 23.19 9.50 8.69 o 16 0 0 192.26 168.46 33.74 o 18 0 0 284.96 280.41 25.06 o 20 0 0 573.46 508.33 33.42 o 22 0 0 88.70 67.73 18.84 o 24 0 0 1.74 1.93 19.68 o 26 0 0 1097.15 1081.39 45.64 o 28 0 0 23.37 16.07 43.06 o 1 1 0 3061.87 2703.65 43.08 o 3 1 0 24397.29 23101.67 449.21 o 5 1 0 8057.70 7822.97 109.16 o 7 1 0 2888.41 2629.94 45.02 o 9 1 0 5046.62 5711.41 86.46 o 11 1 0 25.73 19.98 4.57 o 13 1 0 1695.87 1934.33 26.73 o 15 1 0 465.12 511.36 17.70 o 17 1 0 18.85 -2.07 8.69 o 19 1 0 644.14 575.40 28.28 o 21 1 0 378.19 390.20 19.62 o 23 1 0 536.20 503.52 25.23 o 25 1 0 176.48 154.72 17.29 o 27 1 0 542.05 513.97 32.79 o 29 1 0 228.78 221.72 40.06 o 0 2 0 3573.16 3587.26 57.32 o 2 2 0 7420.61 7096.06 72.00 o 4 2 0 1300.00 1414.01 22.29 o 6 2 0 670.55 706.07 15.55 o 8 2 0 3014.34 3095.85 76.26 o 10 2 0 2486.93 2614.87 52.48 o 12 2 0 1865.85 2034.17 78.19 o 14 2 0 157.21 177.54 16.93 o 16 2 0 28.71 43.08 10.31 o 18 2 0 282.27 310.29 17.48 o 20 2 0 97.47 98.65 12.29 o 22 2 0 1661.87 1483.84 33.76 o 24 2 0 28.00 44.06 15.66 o 26 2 0 1346.04 1291.75 44.62 o 28 2 0 315.90 299.25 31.53 o 1 3 0 10060.46 9878.25 100.57 o 3 3 0 1428.82 1462.10 23.93 o 5 3 0 85.56 54.84 11.72 o 7 3 0 1374.95 1519.91 30.36 o 9 3 0 3813.79 4213.16 58.68 o 11 3 0 2506.16 2461.60 55.47 o 13 3 0 729.58 707.44 30.21 o 15 3 0 486.16 447.60 22.79 o 17 3 0 599.04 566.43 22.82 o 19 3 0 110.55 70.90 13.15 o 21 3 0 38.81 22.61 11.96 o 23 3 0 60.93 30.67 14.62 o 25 3 0 580.10 544.77 34.41 o 27 3 0 4.28 23.03 24.21 o 0 4 0 191.80 305.56 19.27 o 2 4 0 293.85 341.06 14.13 o 4 4 0 3750.43 3347.24 39.26 o 6 4 0 613.04 642.62 18.58 o 8 4 0 1981.86 2167.52 26.83 o 10 4 0 3186.44 3336.21 40.89 o 12 4 0 542.24 480.98 19.36 o 14 4 0 1227.79 1211.42 30.03 o 16 4 0 2193.76 2054.14 40.94 o 18 4 0 2777.88 2738.45 58.90 o 20 4 0 2.25 -9.66 15.34 o 22 4 0 578.39 623.52 28.16 o 24 4 0 279.28 258.82 29.46 o 26 4 0 0.24 -22.68 29.57 o 1 5 0 1873.29 2011.16 35.70 o 3 5 0 665.09 647.02 23.25 o 5 5 0 2.30 3.62 8.75 o 7 5 0 423.11 433.28 15.62 o 9 5 0 360.40 416.66 15.71 o 11 5 0 7.77 27.03 13.67 o 13 5 0 1402.96 1495.69 49.90 o 15 5 0 1841.23 1783.54 46.67 o 17 5 0 149.42 197.19 24.44 o 19 5 0 398.17 422.14 30.39 o 21 5 0 1383.53 1437.18 47.69 o 23 5 0 235.70 321.05 33.18 o 25 5 0 475.53 552.08 62.87 o 0 6 0 308.15 348.55 58.59 o 2 6 0 44.61 16.73 12.19 o 4 6 0 119.76 97.44 14.18 o 6 6 0 558.72 586.84 26.49 o 8 6 0 24.88 22.19 14.91 o 10 6 0 5.31 3.30 20.05 o 12 6 0 44.10 -14.86 20.01 o 14 6 0 884.71 966.62 48.03 o 16 6 0 25.88 37.65 22.75 o 18 6 0 567.62 584.56 46.65 o 20 6 0 14.73 -17.67 56.55 o 22 6 0 13.71 11.60 30.10 o 1 7 0 384.67 434.93 23.98 o 3 7 0 1975.99 2064.14 54.20 o 5 7 0 266.74 239.78 23.75 o 7 7 0 74.68 29.49 17.62 o 9 7 0 3.28 7.16 16.97 o 11 7 0 28.38 26.52 25.83 o 13 7 0 59.46 58.72 27.59 o 15 7 0 309.60 310.85 37.18 o 17 7 0 339.43 457.03 48.20 o 19 7 0 12.98 -7.33 32.76 o 0 8 0 216.46 255.98 33.63 o 2 8 0 0.37 -12.29 15.80 o 4 8 0 343.99 348.28 33.96 o 6 8 0 561.23 613.72 34.18 o 8 8 0 22.65 -5.02 19.55 o 10 8 0 2.16 3.58 19.78 o 12 8 0 268.55 252.87 45.52 o 14 8 0 125.41 123.77 37.92 o 16 8 0 44.80 35.22 31.21 o 1 9 0 199.71 232.22 24.31 o 3 9 0 175.78 184.84 23.21 o 5 9 0 91.82 86.08 24.45 o 7 9 0 0.03 -1.44 22.10 o 9 9 0 18.82 -5.27 22.94 o -29 1 1 6.44 -20.15 31.32 o -27 1 1 0.01 -11.83 29.65 o -25 1 1 17.32 15.85 17.77 o -23 1 1 1510.94 1464.24 33.24 o -21 1 1 1360.60 1294.29 29.75 o -19 1 1 248.93 277.06 14.81 o -17 1 1 2031.68 1940.22 30.64 o -15 1 1 1.31 2.83 5.48 o -13 1 1 0.53 8.49 4.95 o -11 1 1 3914.52 3699.94 38.27 o -9 1 1 1925.83 2029.02 24.61 o -7 1 1 4303.22 4118.97 50.20 o -5 1 1 26242.14 25443.13 224.92 o -3 1 1 20014.06 19206.20 264.99 o -1 1 1 2171.37 2340.91 38.28 o 1 1 1 24193.62 20966.74 1167.57 o 3 1 1 5603.22 5970.75 88.15 o 5 1 1 19784.24 20398.03 428.53 o 7 1 1 3270.70 3088.43 51.85 o 9 1 1 1466.58 1339.85 37.92 o 11 1 1 1563.60 1812.42 30.10 o 13 1 1 3356.77 3411.98 71.06 o 15 1 1 71.11 50.72 9.83 o 17 1 1 41.48 59.25 10.63 o 19 1 1 29.78 31.98 13.51 o 21 1 1 3681.57 3457.31 108.18 o 23 1 1 1965.83 1891.96 50.34 o 25 1 1 341.18 341.71 22.35 o 27 1 1 13.16 10.69 16.06 o 29 1 1 258.45 303.06 32.44 o -28 2 1 78.60 116.82 35.51 o -26 2 1 109.39 116.28 24.73 o -24 2 1 61.14 49.06 19.00 o -22 2 1 2536.27 2405.03 42.82 o -20 2 1 1310.35 1260.90 34.98 o -18 2 1 4672.64 4364.69 52.66 o -16 2 1 1887.36 1958.41 32.41 o -14 2 1 6368.81 6202.94 75.22 o -12 2 1 580.08 546.45 17.49 o -10 2 1 12164.07 11979.74 134.48 o -8 2 1 295.59 182.78 15.16 o -6 2 1 20158.36 20087.46 172.08 o -4 2 1 3786.13 3477.37 41.47 o -2 2 1 41691.39 40469.64 589.54 o 0 2 1 35968.40 35009.30 320.02 o 2 2 1 2602.51 2839.86 33.83 o 4 2 1 4519.93 4848.55 81.95 o 6 2 1 4.74 4.46 6.93 o 8 2 1 1581.42 1854.55 40.34 o 10 2 1 17727.07 19657.20 299.47 o 12 2 1 456.00 432.00 22.71 o 14 2 1 247.57 350.01 22.38 o 16 2 1 292.23 269.58 24.56 o 18 2 1 796.45 796.10 30.07 o 20 2 1 0.42 -3.03 10.75 o 22 2 1 76.42 57.14 17.13 o 24 2 1 500.23 493.10 24.79 o 26 2 1 474.92 484.67 26.26 o 28 2 1 410.52 384.10 33.88 o -27 3 1 473.54 505.22 35.55 o -25 3 1 939.67 950.47 40.20 o -23 3 1 96.35 79.43 20.42 o -21 3 1 52.83 67.75 12.77 o -19 3 1 13.68 -12.42 9.78 o -17 3 1 305.80 329.50 21.48 o -15 3 1 481.26 501.24 20.77 o -13 3 1 1539.65 1635.69 32.07 o -11 3 1 266.00 328.84 12.44 o -9 3 1 1815.23 1622.59 23.97 o -7 3 1 1119.66 1072.94 19.85 o -5 3 1 3719.61 3375.07 57.64 o -3 3 1 87.70 95.63 6.61 o -1 3 1 192.62 304.98 11.36 o 1 3 1 391.61 427.20 12.95 o 3 3 1 16163.70 16279.51 157.84 o 5 3 1 1170.10 1216.83 21.64 o 7 3 1 12424.39 13281.46 155.16 o 9 3 1 2.23 -5.78 6.56 o 11 3 1 367.08 263.52 20.54 o 13 3 1 23.10 8.06 13.50 o 15 3 1 1946.56 1923.32 51.36 o 17 3 1 0.20 -11.46 15.54 o 19 3 1 1425.05 1398.56 42.37 o 21 3 1 644.47 623.71 23.18 o 23 3 1 30.75 50.35 15.44 o 25 3 1 429.84 524.79 35.71 o 27 3 1 58.47 65.05 26.55 o -26 4 1 243.48 208.50 36.95 o -24 4 1 0.76 -27.33 18.22 o -22 4 1 129.18 119.66 20.67 o -20 4 1 126.60 124.14 17.92 o -18 4 1 84.18 89.90 16.90 o -16 4 1 1983.05 2087.18 41.00 o -14 4 1 1.58 -13.20 11.54 o -12 4 1 873.07 857.79 23.83 o -10 4 1 3685.12 3835.89 45.22 o -8 4 1 2169.17 2338.78 27.85 o -6 4 1 1402.72 1692.60 25.67 o -4 4 1 6242.97 6845.01 75.58 o -2 4 1 2753.88 2926.61 41.45 o 0 4 1 141.31 147.24 10.65 o 2 4 1 1727.49 1953.56 34.66 o 4 4 1 205.75 148.41 11.04 o 6 4 1 43.41 47.95 8.41 o 8 4 1 1.36 62.85 44.02 o 10 4 1 181.38 187.47 21.10 o 12 4 1 148.90 143.28 20.88 o 14 4 1 938.10 933.96 50.77 o 16 4 1 117.02 95.81 20.90 o 18 4 1 88.88 57.02 17.98 o 20 4 1 9.21 -14.99 15.18 o 22 4 1 432.45 415.16 22.07 o 24 4 1 502.12 569.83 36.19 o 26 4 1 127.25 83.77 37.70 o -25 5 1 24.78 24.10 26.80 o -23 5 1 97.00 61.39 24.86 o -21 5 1 5.76 -30.21 20.14 o -19 5 1 339.54 312.59 27.20 o -17 5 1 16.39 11.28 18.72 o -15 5 1 1600.96 1580.47 43.83 o -13 5 1 8.73 -12.23 14.89 o -11 5 1 223.99 205.11 18.88 o -9 5 1 419.36 395.87 19.30 o -7 5 1 2051.54 2285.54 33.36 o -5 5 1 5.34 -1.82 9.21 o -3 5 1 1286.99 1310.43 32.44 o -1 5 1 1961.70 1938.51 35.14 o 1 5 1 714.94 658.33 21.17 o 3 5 1 1181.46 1242.89 27.85 o 5 5 1 117.56 132.62 10.99 o 7 5 1 2806.67 2859.77 38.71 o 9 5 1 579.40 604.10 25.30 o 11 5 1 3361.17 3355.98 61.40 o 13 5 1 7.34 8.99 14.63 o 15 5 1 2018.85 1878.67 50.49 o 17 5 1 52.88 89.56 22.17 o 19 5 1 15.80 -4.99 18.81 o 21 5 1 38.27 46.80 23.81 o 23 5 1 57.65 34.48 21.21 o 25 5 1 265.15 187.35 38.37 o -22 6 1 94.15 141.21 29.32 o -20 6 1 251.50 242.51 49.27 o -18 6 1 1507.41 1489.69 59.96 o -16 6 1 136.85 133.78 27.94 o -14 6 1 188.34 278.06 32.77 o -12 6 1 142.78 118.00 25.43 o -10 6 1 1661.58 1587.51 67.31 o -8 6 1 3397.86 3665.11 55.58 o -6 6 1 782.98 866.48 25.91 o -4 6 1 3521.19 3595.59 54.82 o -2 6 1 1009.84 1101.52 32.71 o 0 6 1 1720.57 1748.14 36.49 o 2 6 1 0.63 -16.54 11.03 o 4 6 1 3676.98 3689.88 73.68 o 6 6 1 129.48 150.74 16.06 o 8 6 1 1917.70 1898.02 45.92 o 10 6 1 117.80 92.00 23.42 o 12 6 1 251.79 262.17 32.66 o 14 6 1 17.26 19.70 24.02 o 16 6 1 82.66 110.84 65.23 o 18 6 1 747.88 800.90 45.95 o 20 6 1 6.09 6.77 43.70 o 22 6 1 264.92 224.81 43.15 o -19 7 1 10.80 -8.14 30.35 o -17 7 1 44.29 35.56 30.71 o -15 7 1 5.14 15.96 26.36 o -13 7 1 206.35 155.72 30.14 o -11 7 1 82.53 49.12 24.81 o -9 7 1 21.53 15.70 15.54 o -7 7 1 576.38 617.51 25.70 o -5 7 1 1585.48 1579.94 49.50 o -3 7 1 136.43 112.73 18.27 o -1 7 1 78.94 85.12 15.75 o 1 7 1 468.71 477.82 24.03 o 3 7 1 1443.20 1513.21 36.95 o 5 7 1 334.09 327.81 27.09 o 7 7 1 161.54 165.44 21.16 o 9 7 1 9.67 16.44 25.21 o 11 7 1 304.05 370.18 36.67 o 13 7 1 22.76 12.92 27.85 o 15 7 1 487.93 532.93 101.97 o 17 7 1 0.02 -28.92 28.48 o 19 7 1 227.42 279.69 42.87 o -16 8 1 52.97 104.55 35.41 o -14 8 1 67.16 8.95 30.09 o -12 8 1 113.78 89.01 30.48 o -10 8 1 24.43 43.42 19.64 o -8 8 1 0.40 -9.48 33.59 o -6 8 1 115.27 92.31 38.98 o -4 8 1 59.32 45.47 18.78 o -2 8 1 31.99 16.26 16.35 o 0 8 1 76.64 71.73 17.08 o 2 8 1 128.76 98.42 19.26 o 4 8 1 754.63 744.49 30.13 o 6 8 1 432.35 544.11 31.82 o 8 8 1 365.19 326.01 27.55 o 10 8 1 33.06 86.04 28.34 o 12 8 1 17.31 9.57 29.13 o 14 8 1 338.27 403.95 45.70 o 16 8 1 13.20 -6.63 26.39 o -11 9 1 12.38 28.56 32.42 o -9 9 1 63.11 19.91 23.17 o -7 9 1 10.13 -24.72 22.99 o -5 9 1 83.06 60.71 24.11 o -3 9 1 383.46 457.63 29.71 o -1 9 1 258.65 339.56 27.07 o 1 9 1 74.54 42.76 27.67 o 3 9 1 36.12 58.08 22.87 o 5 9 1 6.71 15.71 22.07 o 7 9 1 296.52 310.26 31.03 o 9 9 1 40.88 54.32 31.19 o -30 0 2 207.43 205.00 59.77 o -28 0 2 98.89 49.70 45.20 o -26 0 2 265.41 220.85 47.77 o -24 0 2 7943.09 7806.38 216.36 o -22 0 2 8786.38 8497.64 179.08 o -20 0 2 216.09 183.20 23.24 o -18 0 2 137.66 136.23 14.03 o -16 0 2 0.47 -2.22 7.95 o -14 0 2 143.49 199.06 12.08 o -12 0 2 1888.00 1982.82 32.62 o -10 0 2 2066.74 2352.81 40.01 o -8 0 2 2536.23 2410.74 44.97 o -6 0 2 21909.22 21482.94 439.89 o -4 0 2 9779.02 10382.35 145.18 o -2 0 2 9682.14 9076.03 185.72 o 0 0 2 11300.88 11378.18 224.92 o 2 0 2 648.80 580.73 22.06 o 4 0 2 17524.92 16533.58 216.19 o 6 0 2 2818.05 2611.68 42.28 o 8 0 2 3716.07 3610.01 56.59 o 10 0 2 22671.47 23214.37 304.76 o 12 0 2 2260.51 2652.04 48.02 o 14 0 2 709.14 916.95 26.58 o 16 0 2 51.92 58.30 12.84 o 18 0 2 3209.74 3092.18 85.04 o 20 0 2 733.27 629.57 37.49 o 22 0 2 6069.19 5466.74 133.88 o 24 0 2 95.82 132.81 30.42 o 26 0 2 1.74 -38.77 25.92 o 28 0 2 299.60 301.49 42.31 o -29 1 2 13.90 14.62 32.75 o -27 1 2 219.44 183.58 41.45 o -25 1 2 8.17 0.02 26.42 o -23 1 2 1280.78 1289.55 39.45 o -21 1 2 165.80 184.77 14.69 o -19 1 2 73.25 87.70 10.48 o -17 1 2 0.46 -10.12 6.75 o -15 1 2 1270.95 1261.51 19.30 o -13 1 2 2181.44 2362.30 30.70 o -11 1 2 10661.21 10832.50 88.56 o -9 1 2 6221.77 6436.44 54.71 o -7 1 2 5523.01 5426.38 51.94 o -5 1 2 2.93 -1.90 5.98 o -3 1 2 2826.29 2614.60 43.20 o -1 1 2 1330.29 1218.50 24.38 o 1 1 2 17345.80 17643.94 191.33 o 3 1 2 112524.17 113264.55 3589.70 o 5 1 2 10643.48 10430.43 117.70 o 7 1 2 15435.45 15707.67 184.49 o 9 1 2 970.75 1110.81 26.99 o 11 1 2 1550.69 1312.89 55.14 o 13 1 2 528.52 559.62 18.20 o 15 1 2 61.06 77.66 10.83 o 17 1 2 17.14 18.86 10.08 o 19 1 2 1578.55 1570.22 42.63 o 21 1 2 595.43 591.19 28.63 o 23 1 2 5.24 -0.66 15.95 o 25 1 2 10.59 -25.75 17.50 o 27 1 2 60.02 31.16 18.71 o -28 2 2 396.82 457.57 81.08 o -26 2 2 2.13 -12.80 28.60 o -24 2 2 855.85 802.35 34.41 o -22 2 2 126.57 140.91 20.47 o -20 2 2 2441.62 2451.47 37.23 o -18 2 2 120.36 147.00 16.47 o -16 2 2 2446.42 2382.33 33.24 o -14 2 2 6903.90 7004.87 74.88 o -12 2 2 205.47 200.61 14.81 o -10 2 2 1250.93 1220.30 24.19 o -8 2 2 3.43 5.42 5.10 o -6 2 2 793.97 802.41 13.28 o -4 2 2 639.14 569.78 10.99 o -2 2 2 138.08 127.82 7.13 o 0 2 2 5983.53 6248.83 86.73 o 2 2 2 66947.34 62825.63 567.51 o 4 2 2 40929.03 39765.21 512.52 o 6 2 2 262.54 374.06 12.17 o 8 2 2 4736.88 5094.74 93.93 o 10 2 2 299.43 288.61 26.03 o 12 2 2 169.87 210.55 17.50 o 14 2 2 13.51 5.63 10.38 o 16 2 2 1443.39 1421.46 56.41 o 18 2 2 1367.17 1327.27 37.84 o 20 2 2 1142.16 1103.69 58.27 o 22 2 2 413.01 420.13 28.02 o 24 2 2 245.27 247.18 25.28 o 26 2 2 0.27 11.71 21.23 o 28 2 2 7.00 11.05 25.09 o -27 3 2 345.81 462.44 108.82 o -25 3 2 25.80 17.14 21.67 o -23 3 2 2.69 -17.95 16.44 o -21 3 2 1197.69 1198.33 34.00 o -19 3 2 746.24 672.52 20.40 o -17 3 2 422.72 461.24 21.21 o -15 3 2 2051.95 2000.12 37.47 o -13 3 2 42.30 37.15 11.87 o -11 3 2 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