#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220702.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_2220702_Fobs loop_ _publ_author_name 'Sato, Kazuyuki' 'Shima, Hideki' 'Mizuguchi, Jin' _publ_section_title ; 2-(4-Hydroxyphenylsulfonyl)phenol ; _journal_coeditor_code BH2215 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o391 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.815 _cell_angle_gamma 90.000 _cell_length_a 10.9525 _cell_length_b 14.4404 _cell_length_c 7.0361 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8303 _[local]_cod_data_source_file bh2215Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ethanol-180C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 190.85 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 945.89 766.29 62.79 o 2 0 0 2025.47 1784.90 122.07 o 3 0 0 3640.46 3393.48 97.85 o 4 0 0 4913.45 4913.29 145.91 o 5 0 0 2416.01 2551.06 145.43 o 6 0 0 2126.35 2549.34 185.02 o 7 0 0 786.89 890.96 47.33 o 8 0 0 630.17 595.69 17.79 o 9 0 0 7972.35 6972.61 334.06 o 10 0 0 8.95 6.86 2.55 o 1 1 0 952.29 819.48 28.03 o 2 1 0 618.02 585.37 10.09 o 3 1 0 528.05 474.38 8.16 o 4 1 0 846.40 919.79 19.87 o 5 1 0 240.63 245.84 8.44 o 6 1 0 52.67 71.83 3.62 o 7 1 0 251.66 273.24 13.24 o 8 1 0 47.10 41.03 3.95 o 9 1 0 1358.01 1214.62 155.15 o 10 1 0 38.78 26.18 4.41 o 11 1 0 50.73 24.33 9.94 o 0 2 0 511.24 465.62 24.75 o 1 2 0 1591.87 1488.63 59.61 o 2 2 0 9727.77 9055.53 403.85 o 3 2 0 110.87 113.61 2.32 o 4 2 0 4311.70 4593.18 118.05 o 5 2 0 1140.78 1273.87 32.39 o 6 2 0 197.38 168.52 5.55 o 7 2 0 599.76 503.81 18.81 o 8 2 0 215.36 199.82 16.97 o 9 2 0 2.98 7.86 1.53 o 10 2 0 663.66 687.63 37.36 o 11 2 0 358.20 318.66 5.60 o 12 2 0 56.31 37.44 3.04 o 1 3 0 19915.23 20115.79 948.41 o 2 3 0 1019.54 1058.76 29.63 o 3 3 0 4375.67 4185.47 119.27 o 4 3 0 152.76 129.83 3.80 o 5 3 0 2669.49 2524.71 92.88 o 6 3 0 416.52 387.09 20.45 o 7 3 0 1024.63 1042.21 38.75 o 8 3 0 2422.60 2180.89 182.56 o 9 3 0 782.82 668.48 88.27 o 10 3 0 119.07 109.68 16.39 o 11 3 0 333.63 348.30 5.28 o 12 3 0 120.81 98.44 5.75 o 0 4 0 5808.35 5553.50 373.88 o 1 4 0 7855.82 7847.35 340.95 o 2 4 0 2764.45 2612.22 158.17 o 3 4 0 142.54 156.11 5.44 o 4 4 0 3.40 10.44 0.97 o 5 4 0 481.95 544.14 26.42 o 6 4 0 159.41 167.38 7.97 o 7 4 0 396.05 414.52 18.25 o 8 4 0 0.16 2.03 1.48 o 9 4 0 326.64 328.42 52.03 o 10 4 0 1038.10 1152.37 5.99 o 11 4 0 296.23 317.70 7.55 o 12 4 0 2.42 1.85 1.94 o 1 5 0 4412.90 4093.54 107.29 o 2 5 0 327.34 411.71 11.04 o 3 5 0 1387.47 1361.11 34.78 o 4 5 0 76.00 79.81 3.39 o 5 5 0 1737.05 1916.27 68.22 o 6 5 0 49.69 58.56 2.53 o 7 5 0 1253.38 1322.97 82.30 o 8 5 0 130.71 141.77 15.08 o 9 5 0 713.99 697.43 102.15 o 10 5 0 945.06 989.09 120.80 o 11 5 0 431.09 526.90 59.80 o 12 5 0 132.71 130.54 8.50 o 0 6 0 7760.80 7767.58 436.93 o 1 6 0 644.91 628.88 19.30 o 2 6 0 3231.73 3365.08 72.55 o 3 6 0 696.64 845.49 22.85 o 4 6 0 1364.55 1480.20 61.29 o 5 6 0 91.27 101.35 4.09 o 6 6 0 163.66 157.22 8.78 o 7 6 0 536.57 562.10 41.72 o 8 6 0 1494.42 1317.67 153.42 o 9 6 0 517.83 470.41 70.49 o 10 6 0 62.05 82.37 11.94 o 11 6 0 26.45 39.06 2.51 o 12 6 0 152.47 156.77 13.11 o 1 7 0 977.10 1037.98 52.85 o 2 7 0 520.00 534.00 10.99 o 3 7 0 569.39 611.22 13.79 o 4 7 0 261.07 302.06 11.00 o 5 7 0 98.22 123.61 5.31 o 6 7 0 49.53 47.84 2.61 o 7 7 0 540.56 586.70 36.15 o 8 7 0 77.23 75.71 8.43 o 9 7 0 0.58 4.09 1.65 o 10 7 0 87.27 107.87 2.35 o 11 7 0 3.86 8.35 2.56 o 12 7 0 474.24 456.10 34.51 o 0 8 0 72.53 39.57 2.50 o 1 8 0 54.25 41.13 2.10 o 2 8 0 6168.64 6326.75 270.33 o 3 8 0 115.47 120.82 5.29 o 4 8 0 3134.61 3337.01 87.49 o 5 8 0 1826.90 1955.90 108.52 o 6 8 0 134.60 145.42 4.97 o 7 8 0 725.13 738.91 50.32 o 8 8 0 475.39 498.02 44.91 o 9 8 0 5.39 7.29 1.76 o 10 8 0 115.46 99.86 13.80 o 11 8 0 1067.13 1078.36 63.22 o 1 9 0 2411.63 2628.77 80.96 o 2 9 0 60.59 66.83 3.96 o 3 9 0 193.77 197.80 7.42 o 4 9 0 30.85 33.49 2.98 o 5 9 0 114.94 115.78 4.07 o 6 9 0 118.77 119.90 7.63 o 7 9 0 94.85 84.03 7.25 o 8 9 0 229.91 224.54 21.40 o 9 9 0 16.88 21.56 4.14 o 10 9 0 82.36 75.87 15.93 o 11 9 0 143.04 154.53 5.35 o 0 10 0 618.21 644.68 8.08 o 1 10 0 36.11 35.53 1.64 o 2 10 0 116.77 98.87 2.32 o 3 10 0 1228.96 1242.79 58.58 o 4 10 0 31.53 34.10 1.48 o 5 10 0 83.60 86.24 2.17 o 6 10 0 1738.76 1809.86 70.44 o 7 10 0 45.08 39.41 2.77 o 8 10 0 2.42 4.71 1.51 o 9 10 0 359.89 314.41 32.94 o 10 10 0 0.62 1.00 1.56 o 1 11 0 1463.89 1693.21 20.51 o 2 11 0 468.49 499.25 14.16 o 3 11 0 3841.48 4203.31 110.34 o 4 11 0 277.14 270.83 14.16 o 5 11 0 147.82 148.73 4.69 o 6 11 0 1702.78 1696.97 70.86 o 7 11 0 162.54 170.07 9.25 o 8 11 0 134.40 127.45 10.80 o 9 11 0 0.54 1.15 1.37 o 10 11 0 156.06 154.07 8.20 o 0 12 0 28.53 29.76 2.55 o 1 12 0 15.28 21.24 2.06 o 2 12 0 8.36 13.76 1.77 o 3 12 0 620.69 674.33 15.71 o 4 12 0 43.80 41.94 2.13 o 5 12 0 63.82 61.23 4.57 o 6 12 0 0.02 1.39 1.43 o 7 12 0 2.12 5.43 1.95 o 8 12 0 129.01 112.03 7.79 o 9 12 0 10.32 9.40 2.02 o 1 13 0 182.00 175.70 4.42 o 2 13 0 389.84 390.23 21.37 o 3 13 0 240.87 248.12 7.06 o 4 13 0 65.91 65.39 3.15 o 5 13 0 552.22 588.30 27.38 o 6 13 0 26.06 27.70 2.52 o 7 13 0 212.78 190.19 12.96 o 8 13 0 73.88 66.57 4.03 o 0 14 0 954.61 979.79 47.79 o 1 14 0 75.59 63.84 1.99 o 2 14 0 89.00 103.72 2.51 o 3 14 0 82.80 81.16 4.13 o 4 14 0 320.57 331.71 15.85 o 5 14 0 73.57 79.58 6.47 o 6 14 0 225.19 214.33 17.34 o 7 14 0 4.94 4.52 1.25 o 1 15 0 89.66 94.64 4.51 o 2 15 0 7.22 9.09 1.72 o 3 15 0 0.30 2.62 1.64 o 4 15 0 518.81 513.44 23.83 o 5 15 0 281.02 268.32 23.08 o 6 15 0 6.72 4.94 1.22 o 0 16 0 36.52 26.39 2.30 o 1 16 0 6.18 4.75 1.57 o 2 16 0 196.14 206.78 7.94 o 3 16 0 243.27 233.92 11.94 o 4 16 0 109.38 98.25 6.17 o 5 16 0 69.98 60.07 5.03 o 1 17 0 66.45 85.42 1.76 o 2 17 0 19.46 18.30 2.13 o -12 1 1 39.30 22.79 14.45 o -11 1 1 375.43 317.97 5.86 o -10 1 1 1.89 3.30 2.20 o -9 1 1 102.14 86.16 2.84 o -8 1 1 1396.40 1308.23 72.76 o -7 1 1 44.44 46.91 4.45 o -6 1 1 2213.13 2401.45 212.10 o -5 1 1 126.12 176.21 14.97 o -4 1 1 3272.60 3147.91 211.31 o -3 1 1 202.31 189.86 9.73 o -2 1 1 5832.04 5811.59 174.86 o -1 1 1 1573.56 1631.35 38.75 o 0 1 1 682.14 643.15 12.18 o 1 1 1 8221.00 8578.22 256.05 o 2 1 1 630.64 657.65 22.29 o 3 1 1 3025.28 2854.90 111.71 o 4 1 1 14.84 39.95 3.35 o 5 1 1 3.83 10.97 1.56 o 6 1 1 646.67 616.85 43.33 o 7 1 1 82.49 68.06 5.99 o 8 1 1 995.30 986.44 69.56 o 9 1 1 181.45 164.37 16.16 o 10 1 1 446.21 354.05 41.92 o 11 1 1 6.15 5.07 3.03 o -12 2 1 1.09 1.13 1.43 o -11 2 1 12.91 23.01 3.93 o -10 2 1 1.66 3.41 2.10 o -9 2 1 1173.54 1192.34 68.20 o -8 2 1 492.69 418.12 29.93 o -7 2 1 637.33 769.46 53.03 o -6 2 1 1399.51 1562.64 92.21 o -5 2 1 351.62 341.07 20.27 o -4 2 1 564.00 660.54 32.73 o -3 2 1 4.24 7.16 0.59 o -2 2 1 1702.25 1746.80 59.36 o -1 2 1 297.27 338.65 6.75 o 0 2 1 8650.43 9194.14 190.61 o 1 2 1 114.81 127.60 2.50 o 2 2 1 100.44 123.00 4.20 o 3 2 1 47.55 52.41 1.87 o 4 2 1 176.49 221.16 10.55 o 5 2 1 2378.97 2748.40 135.42 o 6 2 1 56.97 61.17 3.08 o 7 2 1 50.66 44.80 3.23 o 8 2 1 149.15 160.59 13.32 o 9 2 1 1070.84 1134.21 79.97 o 10 2 1 28.47 22.09 3.10 o 11 2 1 6.32 4.07 1.68 o 12 2 1 0.43 0.78 1.91 o -12 3 1 15.83 9.42 1.87 o -11 3 1 40.93 45.59 4.95 o -10 3 1 230.61 236.28 15.18 o -9 3 1 312.33 322.08 18.45 o -8 3 1 40.49 33.83 2.47 o -7 3 1 2.11 2.51 0.91 o -6 3 1 447.64 500.42 32.05 o -5 3 1 387.73 456.16 26.50 o -4 3 1 21.53 31.33 1.90 o -3 3 1 2.28 6.10 1.06 o -2 3 1 622.66 626.67 20.29 o -1 3 1 1445.16 1472.72 39.21 o 0 3 1 682.19 708.57 9.48 o 1 3 1 5.44 8.80 0.65 o 2 3 1 637.28 658.85 21.67 o 3 3 1 146.73 152.34 5.91 o 4 3 1 1392.39 1466.40 69.37 o 5 3 1 51.80 56.56 2.84 o 6 3 1 11.59 11.79 1.07 o 7 3 1 144.52 144.72 15.01 o 8 3 1 39.05 48.06 7.19 o 9 3 1 41.48 48.94 4.29 o 10 3 1 23.99 27.45 4.45 o 11 3 1 4.06 2.71 1.69 o 12 3 1 2.03 10.15 7.28 o -12 4 1 30.10 24.44 6.47 o -11 4 1 30.39 32.56 6.01 o -10 4 1 3.92 13.03 4.54 o -9 4 1 122.66 120.18 6.67 o -8 4 1 474.23 503.10 15.59 o -7 4 1 523.79 514.07 39.92 o -6 4 1 832.12 1019.83 58.17 o -5 4 1 2806.42 3314.55 196.89 o -4 4 1 810.36 874.48 52.25 o -3 4 1 248.53 236.00 12.47 o -2 4 1 155.16 163.96 9.02 o -1 4 1 1180.97 1149.98 30.02 o 0 4 1 362.26 318.92 5.75 o 1 4 1 176.75 161.84 4.86 o 2 4 1 1384.07 1391.78 37.76 o 3 4 1 5705.36 6389.69 253.96 o 4 4 1 2347.06 2432.01 115.62 o 5 4 1 658.87 737.96 39.56 o 6 4 1 3.54 7.43 0.87 o 7 4 1 103.21 111.70 9.88 o 8 4 1 209.16 215.91 14.26 o 9 4 1 494.64 480.36 46.93 o 10 4 1 2.34 3.94 1.95 o 11 4 1 558.40 447.24 69.57 o 12 4 1 241.22 219.96 4.15 o -12 5 1 68.13 53.43 11.27 o -11 5 1 6.67 5.85 1.66 o -10 5 1 48.12 47.40 4.65 o -9 5 1 856.16 911.51 12.26 o -8 5 1 498.12 538.31 10.38 o -7 5 1 271.94 260.61 22.68 o -6 5 1 738.38 822.59 52.55 o -5 5 1 374.34 447.79 32.21 o -4 5 1 13.01 19.78 1.56 o -3 5 1 80.00 85.31 5.61 o -2 5 1 48.24 54.62 2.60 o -1 5 1 45.41 51.98 1.64 o 0 5 1 1012.36 1041.02 20.70 o 1 5 1 4.49 6.37 0.58 o 2 5 1 1163.94 1240.87 32.54 o 3 5 1 117.29 130.71 3.84 o 4 5 1 1224.65 1387.31 76.69 o 5 5 1 434.39 531.12 28.73 o 6 5 1 448.30 515.64 48.55 o 7 5 1 7.65 12.77 1.36 o 8 5 1 4.78 11.31 1.59 o 9 5 1 1.23 2.55 2.19 o 10 5 1 10.17 12.69 3.48 o 11 5 1 201.94 171.20 28.57 o 12 5 1 6.24 8.12 1.96 o -12 6 1 30.68 25.55 5.07 o -11 6 1 582.27 548.62 72.11 o -10 6 1 77.79 66.92 3.60 o -9 6 1 10.46 16.18 3.21 o -8 6 1 93.81 113.47 2.49 o -7 6 1 27.21 36.13 4.35 o -6 6 1 345.21 320.38 29.05 o -5 6 1 456.15 594.53 44.75 o -4 6 1 271.28 292.24 19.54 o -3 6 1 208.32 216.50 9.80 o -2 6 1 475.35 498.10 23.38 o -1 6 1 1164.17 1215.12 45.91 o 0 6 1 2424.94 2659.38 71.37 o 1 6 1 157.61 155.56 4.04 o 2 6 1 2.39 8.08 0.82 o 3 6 1 1.32 3.70 0.55 o 4 6 1 339.49 425.19 20.99 o 5 6 1 18.29 22.70 1.31 o 6 6 1 308.97 375.06 30.91 o 7 6 1 1.33 5.71 1.62 o 8 6 1 71.50 101.55 10.83 o 9 6 1 114.80 90.58 10.95 o 10 6 1 280.43 248.63 39.48 o 11 6 1 360.66 327.48 51.44 o 12 6 1 74.82 59.39 2.10 o -12 7 1 0.89 0.98 2.32 o -11 7 1 4.18 3.73 1.57 o -10 7 1 233.99 256.44 25.44 o -9 7 1 156.23 177.92 7.36 o -8 7 1 198.80 227.93 6.80 o -7 7 1 169.78 155.32 15.96 o -6 7 1 1202.77 1204.99 100.71 o -5 7 1 16.26 17.68 1.82 o -4 7 1 1314.06 1425.90 61.65 o -3 7 1 70.52 83.30 3.78 o -2 7 1 386.38 406.95 16.26 o -1 7 1 825.09 846.53 37.67 o 0 7 1 1420.53 1448.77 45.59 o 1 7 1 1064.82 1113.72 48.87 o 2 7 1 97.55 116.32 4.93 o 3 7 1 1603.05 1802.73 63.25 o 4 7 1 5.18 3.57 0.70 o 5 7 1 327.85 344.07 30.95 o 6 7 1 6.66 15.85 2.35 o 7 7 1 125.41 128.31 11.70 o 8 7 1 672.60 721.49 101.22 o 9 7 1 92.33 91.64 17.77 o 10 7 1 622.57 594.62 83.44 o 11 7 1 14.59 23.40 4.68 o -11 8 1 1.11 10.84 5.23 o -10 8 1 1.39 3.46 1.79 o -9 8 1 4.35 5.98 2.19 o -8 8 1 565.85 655.17 42.20 o -7 8 1 955.57 998.45 107.66 o -6 8 1 73.48 80.26 7.08 o -5 8 1 175.65 173.90 11.23 o -4 8 1 28.06 33.32 2.96 o -3 8 1 449.53 467.96 16.56 o -2 8 1 21.30 25.93 2.03 o -1 8 1 42.90 38.62 2.13 o 0 8 1 24.53 32.28 1.25 o 1 8 1 350.74 368.99 12.83 o 2 8 1 1159.71 1257.53 39.07 o 3 8 1 909.69 1050.95 10.59 o 4 8 1 510.88 583.34 36.95 o 5 8 1 25.67 26.94 2.21 o 6 8 1 152.07 174.93 14.28 o 7 8 1 0.44 4.11 1.53 o 8 8 1 81.61 79.87 10.39 o 9 8 1 24.88 29.91 5.00 o 10 8 1 94.07 85.85 14.65 o 11 8 1 8.62 12.63 2.57 o -11 9 1 4.11 7.63 1.63 o -10 9 1 201.08 191.94 15.24 o -9 9 1 9.96 13.95 1.84 o -8 9 1 6.25 9.16 1.92 o -7 9 1 5.42 6.53 1.61 o -6 9 1 212.72 230.22 14.32 o -5 9 1 340.04 343.50 19.39 o -4 9 1 6.55 8.96 1.50 o -3 9 1 638.13 636.22 21.72 o -2 9 1 1.39 6.06 1.41 o -1 9 1 50.54 51.43 4.58 o 0 9 1 4.53 11.55 2.39 o 1 9 1 2.39 9.99 2.41 o 2 9 1 107.78 93.97 5.29 o 3 9 1 310.69 293.52 13.63 o 4 9 1 120.53 115.06 5.64 o 5 9 1 295.12 281.13 23.57 o 6 9 1 331.99 379.69 30.37 o 7 9 1 58.05 77.54 6.16 o 8 9 1 1.76 6.79 1.68 o 9 9 1 82.45 98.80 10.94 o 10 9 1 53.79 46.09 7.68 o 11 9 1 10.03 14.04 2.27 o -10 10 1 5.68 7.13 1.49 o -9 10 1 36.57 40.86 2.21 o -8 10 1 8.53 14.70 2.03 o -7 10 1 158.33 151.59 13.91 o -6 10 1 394.27 412.39 29.44 o -5 10 1 3240.43 3375.43 179.61 o -4 10 1 376.19 363.11 19.17 o -3 10 1 428.35 451.92 15.86 o -2 10 1 293.40 309.10 17.61 o -1 10 1 290.54 323.07 6.09 o 0 10 1 384.47 439.69 20.66 o 1 10 1 119.33 133.48 3.75 o 2 10 1 753.13 813.43 60.55 o 3 10 1 559.45 581.66 25.03 o 4 10 1 2326.38 2365.48 115.55 o 5 10 1 1026.65 958.85 67.75 o 6 10 1 3.95 4.34 1.58 o 7 10 1 99.00 94.44 7.12 o 8 10 1 12.42 11.09 2.25 o 9 10 1 122.28 112.97 11.76 o 10 10 1 2.69 4.43 1.39 o -10 11 1 0.15 0.54 1.31 o -9 11 1 63.19 56.49 3.67 o -8 11 1 36.88 35.78 2.55 o -7 11 1 102.38 97.07 8.81 o -6 11 1 504.65 519.83 42.21 o -5 11 1 26.19 22.65 2.38 o -4 11 1 58.65 56.23 4.38 o -3 11 1 159.26 166.07 7.02 o -2 11 1 121.23 138.35 4.18 o -1 11 1 115.47 115.37 2.56 o 0 11 1 0.59 2.98 1.55 o 1 11 1 119.19 111.69 7.39 o 2 11 1 219.09 234.77 11.87 o 3 11 1 3.41 10.43 2.21 o 4 11 1 302.39 334.00 15.25 o 5 11 1 421.59 411.48 11.68 o 6 11 1 310.36 297.26 22.10 o 7 11 1 173.33 150.68 8.21 o 8 11 1 96.78 84.27 8.63 o 9 11 1 4.53 2.84 1.45 o -9 12 1 404.02 440.95 25.21 o -8 12 1 278.70 261.99 21.05 o -7 12 1 80.52 79.58 10.73 o -6 12 1 964.33 989.52 96.24 o -5 12 1 2.26 5.01 1.59 o -4 12 1 63.79 59.98 4.79 o -3 12 1 302.03 327.98 16.19 o -2 12 1 232.25 259.14 10.50 o -1 12 1 294.66 276.42 8.15 o 0 12 1 1054.59 1098.73 33.46 o 1 12 1 88.89 114.77 10.74 o 2 12 1 134.09 139.09 9.99 o 3 12 1 2023.05 1988.56 120.20 o 4 12 1 68.81 78.26 5.37 o 5 12 1 133.72 130.11 14.76 o 6 12 1 545.92 488.59 39.25 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