#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223905.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_2223905_Fobs loop_ _publ_author_name 'Vembu, Nagarajan' 'Fronczek, Frank R.' _publ_section_title ; 4-Nitrophenyl 4-bromobenzenesulfonate ; _journal_coeditor_code LH2921 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2681 _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 105.932 _cell_angle_gamma 90.000 _cell_length_a 13.1500 _cell_length_b 8.3387 _cell_length_c 12.2920 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.6591 _[local]_cod_data_source_file lh2921Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.36 _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 2 0 0 74.88 74.19 2.62 o 3 0 0 7088.86 6346.20 68.39 o 4 0 0 276.70 299.33 6.12 o 5 0 0 8582.32 7792.64 84.72 o 6 0 0 6310.25 6020.52 66.60 o 7 0 0 7087.00 6938.92 75.73 o 8 0 0 3467.28 3421.93 41.34 o 9 0 0 66.55 74.64 6.95 o 10 0 0 1282.16 1299.07 25.52 o 11 0 0 3653.88 3733.06 67.88 o 12 0 0 1148.19 1185.20 31.32 o 13 0 0 1769.61 1835.02 51.93 o 14 0 0 1978.54 2245.22 62.26 o 15 0 0 173.37 203.64 23.80 o 16 0 0 0.64 -22.46 22.46 o 17 0 0 482.91 535.31 32.73 o 18 0 0 184.89 179.20 29.09 o 1 1 0 712.77 738.17 8.88 o 2 1 0 1227.30 1245.97 18.72 o 3 1 0 3811.89 3916.96 34.61 o 4 1 0 2765.75 2784.52 24.29 o 5 1 0 73.87 88.38 3.85 o 6 1 0 145.50 144.07 4.66 o 7 1 0 106.40 84.86 4.24 o 8 1 0 3420.91 3312.48 31.80 o 9 1 0 2398.76 2358.35 28.88 o 10 1 0 520.21 522.92 12.39 o 11 1 0 428.11 447.97 12.47 o 12 1 0 2930.65 2981.51 46.33 o 13 1 0 141.41 132.29 13.39 o 14 1 0 16.54 25.38 14.99 o 15 1 0 36.55 67.37 16.69 o 16 1 0 768.85 821.04 30.40 o 17 1 0 73.96 79.14 33.75 o 18 1 0 8.77 -4.76 20.74 o 0 2 0 3641.77 3407.13 60.67 o 1 2 0 4395.00 4382.95 45.70 o 2 2 0 4706.80 4867.82 43.56 o 3 2 0 62.82 70.88 3.15 o 4 2 0 484.43 518.40 6.87 o 5 2 0 2283.03 2293.83 21.34 o 6 2 0 20.79 41.93 7.24 o 7 2 0 845.53 811.29 9.63 o 8 2 0 2195.19 2127.15 24.72 o 9 2 0 2.29 1.11 7.00 o 10 2 0 525.50 517.31 12.18 o 11 2 0 41.01 34.03 6.94 o 12 2 0 12.60 3.47 12.51 o 13 2 0 47.04 47.80 19.49 o 14 2 0 27.05 13.16 12.85 o 15 2 0 624.12 663.47 21.26 o 16 2 0 37.54 63.33 19.84 o 17 2 0 17.89 24.15 16.52 o 18 2 0 1.90 23.08 37.30 o 1 3 0 14392.32 14645.93 153.99 o 2 3 0 97.19 178.52 4.70 o 3 3 0 20973.47 21620.44 189.08 o 4 3 0 7666.81 7909.03 69.88 o 5 3 0 325.90 339.38 11.13 o 6 3 0 2413.50 2415.90 24.56 o 7 3 0 500.75 532.96 9.35 o 8 3 0 12065.06 12121.74 108.25 o 9 3 0 3221.66 3106.16 38.77 o 10 3 0 885.01 862.37 16.24 o 11 3 0 3005.32 2964.69 42.65 o 12 3 0 2247.77 2214.45 36.87 o 13 3 0 156.98 153.55 14.21 o 14 3 0 1608.29 1728.10 85.29 o 15 3 0 337.86 366.28 21.63 o 16 3 0 1476.25 1566.42 56.08 o 17 3 0 1162.30 1165.84 35.84 o 18 3 0 6.48 -9.10 25.51 o 0 4 0 17262.14 17120.32 281.22 o 1 4 0 553.81 513.56 9.52 o 2 4 0 474.91 506.04 8.73 o 3 4 0 591.50 607.85 13.68 o 4 4 0 681.76 786.90 9.88 o 5 4 0 4530.92 4563.32 45.85 o 6 4 0 3127.10 3225.37 32.46 o 7 4 0 244.81 241.02 14.10 o 8 4 0 1768.23 1693.66 32.18 o 9 4 0 2166.48 2106.92 30.01 o 10 4 0 580.04 594.09 15.61 o 11 4 0 1022.36 1024.78 37.32 o 12 4 0 480.65 495.01 18.56 o 13 4 0 1410.87 1396.47 29.84 o 14 4 0 494.34 536.95 21.82 o 15 4 0 93.40 99.55 18.76 o 16 4 0 219.19 206.04 19.41 o 17 4 0 167.67 153.98 23.48 o 18 4 0 17.44 -50.46 50.46 o 1 5 0 1319.65 1342.56 19.49 o 2 5 0 87.57 77.59 5.12 o 3 5 0 670.98 784.66 11.88 o 4 5 0 1148.35 1203.90 18.11 o 5 5 0 292.26 303.70 10.94 o 6 5 0 19.83 23.99 6.55 o 7 5 0 80.11 92.15 16.27 o 8 5 0 28.22 30.63 8.50 o 9 5 0 430.63 424.57 14.67 o 10 5 0 179.54 179.86 13.94 o 11 5 0 380.17 347.78 15.95 o 12 5 0 29.85 -0.78 13.43 o 13 5 0 8.76 11.97 17.29 o 14 5 0 2.40 -10.92 14.83 o 15 5 0 77.03 80.86 16.94 o 16 5 0 75.74 43.48 18.23 o 17 5 0 6.49 28.07 22.98 o 0 6 0 8424.72 8272.32 178.15 o 1 6 0 2119.64 2160.62 27.09 o 2 6 0 118.94 130.74 13.08 o 3 6 0 3838.91 3925.10 106.19 o 4 6 0 1098.52 1120.42 19.03 o 5 6 0 2266.99 2229.37 104.11 o 6 6 0 1364.72 1430.20 27.07 o 7 6 0 2263.94 2393.88 47.14 o 8 6 0 1878.87 1854.54 30.18 o 9 6 0 1197.36 1241.37 27.79 o 10 6 0 182.18 198.51 15.72 o 11 6 0 641.83 654.14 22.04 o 12 6 0 202.24 229.84 19.09 o 13 6 0 1325.31 1414.93 41.39 o 14 6 0 741.64 669.84 29.52 o 15 6 0 67.48 60.48 18.56 o 16 6 0 126.17 84.89 26.29 o 1 7 0 223.62 254.51 20.86 o 2 7 0 1927.90 1988.94 44.91 o 3 7 0 6217.79 6604.90 93.39 o 4 7 0 337.65 360.67 20.99 o 5 7 0 1208.78 1227.46 23.12 o 6 7 0 232.95 267.80 23.32 o 7 7 0 721.43 672.51 19.89 o 8 7 0 2286.93 2328.59 57.22 o 9 7 0 1586.38 1634.56 35.78 o 10 7 0 148.73 161.44 17.70 o 11 7 0 954.38 1044.44 32.08 o 12 7 0 640.50 688.01 27.35 o 13 7 0 193.04 198.68 22.91 o 14 7 0 722.43 590.64 44.50 o 15 7 0 11.45 37.07 25.52 o 0 8 0 55.72 94.27 12.23 o 1 8 0 3.39 17.73 15.02 o 2 8 0 62.61 84.78 10.52 o 3 8 0 0.17 -12.54 13.01 o 4 8 0 150.46 175.75 11.38 o 5 8 0 27.94 40.71 13.00 o 6 8 0 0.32 -0.26 23.29 o 7 8 0 4.88 -5.46 11.26 o 8 8 0 77.02 72.39 14.45 o 9 8 0 904.50 992.88 28.98 o 10 8 0 126.52 158.02 21.85 o 11 8 0 314.13 310.26 66.73 o 12 8 0 492.98 491.17 37.54 o 13 8 0 39.65 49.77 27.59 o 14 8 0 2.26 -23.67 23.67 o 1 9 0 246.18 278.25 14.32 o 2 9 0 688.07 732.03 25.60 o 3 9 0 367.86 377.01 18.15 o 4 9 0 1435.18 1499.20 36.63 o 5 9 0 56.03 51.19 20.06 o 6 9 0 286.92 269.98 40.57 o 7 9 0 96.86 105.73 38.37 o 8 9 0 518.47 543.56 23.70 o 9 9 0 697.60 668.49 42.04 o 10 9 0 438.77 425.73 24.12 o 11 9 0 93.55 116.20 33.33 o 12 9 0 362.81 314.50 29.16 o 13 9 0 60.59 61.31 37.58 o 0 10 0 4926.97 5354.11 137.87 o 1 10 0 1445.04 1531.22 39.83 o 2 10 0 25.09 19.81 26.79 o 3 10 0 194.79 179.68 28.74 o 4 10 0 37.47 38.93 15.83 o 5 10 0 469.05 520.46 24.41 o 6 10 0 1445.68 1476.94 50.33 o 7 10 0 18.95 17.89 20.73 o 8 10 0 589.57 554.79 27.40 o 9 10 0 210.36 194.40 21.88 o 10 10 0 399.50 279.72 26.78 o 11 10 0 661.08 564.91 62.46 o 1 11 0 294.41 337.99 22.59 o 2 11 0 8.89 3.08 26.70 o 3 11 0 360.72 304.60 25.46 o 4 11 0 2.65 16.90 34.70 o 5 11 0 119.93 97.14 22.33 o 6 11 0 262.15 229.50 25.24 o 7 11 0 171.21 168.99 23.67 o 8 11 0 122.70 160.13 36.43 o 9 11 0 6.69 -8.29 36.94 o 1 12 0 184.06 122.93 47.08 o 2 12 0 16.35 -13.40 28.13 o -19 1 1 99.93 58.18 51.61 o -18 1 1 20.78 5.01 23.14 o -17 1 1 150.30 185.07 20.43 o -16 1 1 1577.15 1831.36 38.79 o -15 1 1 698.26 773.37 21.93 o -14 1 1 936.37 1024.28 39.43 o -13 1 1 648.11 678.81 19.55 o -12 1 1 958.86 932.07 21.05 o -11 1 1 6171.87 6370.08 128.77 o -10 1 1 4135.02 4120.41 49.05 o -9 1 1 1254.90 1201.88 18.08 o -8 1 1 3213.08 3065.35 29.68 o -7 1 1 6727.48 6843.31 57.55 o -6 1 1 419.03 434.22 6.70 o -5 1 1 4791.91 4869.66 41.07 o -4 1 1 3036.92 3072.87 27.51 o -3 1 1 6532.31 6428.04 54.19 o -2 1 1 2939.57 2812.34 36.20 o -1 1 1 75.11 89.59 2.65 o 0 1 1 1427.48 1314.43 59.62 o 1 1 1 1401.81 1400.22 12.04 o 2 1 1 47.90 58.40 3.29 o 3 1 1 9888.69 9864.67 77.80 o 4 1 1 9383.23 9173.93 70.08 o 5 1 1 2857.32 2846.27 24.57 o 6 1 1 650.63 677.52 9.19 o 7 1 1 1.75 7.98 4.02 o 8 1 1 1893.68 1884.12 22.43 o 9 1 1 4085.51 4022.89 50.04 o 10 1 1 5995.53 6048.96 135.18 o 11 1 1 40.38 39.48 14.67 o 12 1 1 2300.66 2329.31 37.81 o 13 1 1 443.36 466.28 16.78 o 14 1 1 929.23 1035.75 24.05 o 15 1 1 921.12 1026.07 28.02 o 16 1 1 337.94 367.30 21.87 o 17 1 1 555.62 610.43 28.59 o 18 1 1 209.84 125.17 57.10 o -18 2 1 719.79 634.69 29.88 o -17 2 1 327.68 393.83 21.39 o -16 2 1 0.71 12.44 14.91 o -15 2 1 63.15 77.87 14.32 o -14 2 1 734.72 784.39 36.87 o -13 2 1 2746.22 2808.47 45.31 o -12 2 1 753.32 791.45 29.92 o -11 2 1 679.58 673.00 33.49 o -10 2 1 2035.97 1950.02 29.48 o -9 2 1 2.88 22.10 7.35 o -8 2 1 5142.24 5103.51 84.85 o -7 2 1 3946.93 4002.78 35.94 o -6 2 1 4695.26 4973.06 43.59 o -5 2 1 5742.12 5525.47 47.58 o -4 2 1 7509.58 7140.33 63.38 o -3 2 1 2396.71 2402.05 38.37 o -2 2 1 16523.28 16641.00 142.49 o -1 2 1 8770.80 8627.91 86.68 o 0 2 1 52149.27 47911.17 900.06 o 1 2 1 40370.91 38152.18 355.20 o 2 2 1 13082.60 13618.59 110.41 o 3 2 1 1610.58 1725.94 17.00 o 4 2 1 112.88 84.74 3.45 o 5 2 1 73.30 50.33 3.57 o 6 2 1 7276.19 7063.73 56.82 o 7 2 1 4666.18 4487.87 38.05 o 8 2 1 912.56 911.42 12.38 o 9 2 1 2088.58 1948.87 25.97 o 10 2 1 0.26 -6.73 8.33 o 11 2 1 4089.65 4245.50 52.32 o 12 2 1 1268.41 1330.42 26.68 o 13 2 1 1532.59 1553.52 30.59 o 14 2 1 1453.88 1550.28 32.86 o 15 2 1 696.07 750.09 24.22 o 16 2 1 16.60 6.43 20.10 o 17 2 1 474.47 464.18 27.24 o -18 3 1 18.92 29.37 24.72 o -17 3 1 0.73 -10.14 16.58 o -16 3 1 231.18 250.30 22.52 o -15 3 1 7.92 8.03 12.98 o -14 3 1 78.54 108.04 15.86 o -13 3 1 5.97 -9.89 20.16 o -12 3 1 21.38 35.54 16.24 o -11 3 1 414.39 409.88 13.21 o -10 3 1 246.71 266.58 13.05 o -9 3 1 56.03 59.74 7.28 o -8 3 1 1241.55 1261.87 15.93 o -7 3 1 1832.02 1982.06 21.42 o -6 3 1 1011.46 1149.61 23.96 o -5 3 1 9.67 37.64 3.80 o -4 3 1 365.91 453.51 15.06 o -3 3 1 3.95 3.67 2.22 o -2 3 1 2952.99 3000.54 35.84 o -1 3 1 107.55 98.65 6.19 o 0 3 1 1781.12 1795.55 22.56 o 1 3 1 4436.51 4721.91 49.99 o 2 3 1 335.68 351.15 5.66 o 3 3 1 184.70 176.46 8.33 o 4 3 1 1931.56 2086.00 21.03 o 5 3 1 21.27 16.00 6.09 o 6 3 1 628.30 689.36 10.31 o 7 3 1 4.99 21.35 12.06 o 8 3 1 285.04 265.48 15.25 o 9 3 1 10.75 15.61 4.53 o 10 3 1 609.54 639.24 12.63 o 11 3 1 806.13 775.89 17.45 o 12 3 1 447.69 445.21 16.55 o 13 3 1 161.27 144.69 13.85 o 14 3 1 2.51 -6.79 15.92 o 15 3 1 72.52 121.61 17.50 o 16 3 1 4.46 -15.93 15.93 o 17 3 1 70.27 52.72 21.02 o 18 3 1 31.44 -34.45 34.45 o -18 4 1 385.93 357.89 61.18 o -17 4 1 3.37 15.17 15.34 o -16 4 1 0.36 27.13 18.92 o -15 4 1 57.14 71.28 14.05 o -14 4 1 299.10 289.92 16.70 o -13 4 1 2479.07 2549.74 72.85 o -12 4 1 722.23 704.00 17.94 o -11 4 1 15.30 9.37 9.80 o -10 4 1 301.65 305.07 11.86 o -9 4 1 2.36 1.55 4.75 o -8 4 1 1214.76 1176.03 18.58 o -7 4 1 5303.66 5492.93 106.76 o -6 4 1 2257.26 2357.55 50.30 o -5 4 1 1388.84 1351.26 16.38 o -4 4 1 459.23 425.49 5.99 o -3 4 1 1074.78 1183.41 15.32 o -2 4 1 15.86 29.87 6.38 o -1 4 1 3432.76 3513.13 39.59 o 0 4 1 2615.31 2428.91 37.19 o 1 4 1 12442.19 12293.19 172.95 o 2 4 1 29.14 39.13 3.85 o 3 4 1 229.19 248.60 5.32 o 4 4 1 168.49 205.09 13.46 o 5 4 1 796.47 809.12 25.14 o 6 4 1 3666.59 3648.56 36.47 o 7 4 1 1906.88 1939.03 24.35 o 8 4 1 59.02 69.50 6.62 o 9 4 1 2533.08 2524.33 60.70 o 10 4 1 18.47 20.05 6.50 o 11 4 1 845.91 882.21 23.99 o 12 4 1 129.52 141.26 13.87 o 13 4 1 191.17 236.11 32.18 o 14 4 1 70.86 103.99 13.95 o 15 4 1 298.14 332.88 20.51 o 16 4 1 2.52 15.55 43.03 o 17 4 1 101.86 145.31 26.80 o -17 5 1 286.19 226.37 43.61 o -16 5 1 1993.85 1776.89 48.92 o -15 5 1 589.08 566.78 39.43 o -14 5 1 144.15 151.06 16.16 o -13 5 1 289.70 313.99 16.66 o -12 5 1 77.84 83.41 12.70 o -11 5 1 1914.73 1910.67 38.63 o -10 5 1 2531.96 2539.22 36.62 o -9 5 1 524.43 543.74 16.43 o -8 5 1 2488.88 2518.08 37.52 o -7 5 1 4925.26 5137.02 64.96 o -6 5 1 67.04 73.39 4.90 o -5 5 1 2605.22 2681.15 39.23 o -4 5 1 390.51 330.43 8.60 o -3 5 1 15592.09 16874.90 165.30 o -2 5 1 3442.42 3272.63 74.77 o -1 5 1 4521.06 4503.73 48.52 o 0 5 1 1270.31 1384.18 18.32 o 1 5 1 2254.18 2433.73 43.41 o 2 5 1 1181.86 1090.30 15.19 o 3 5 1 9252.09 9488.50 100.49 o 4 5 1 4470.81 4519.93 50.26 o 5 5 1 775.62 813.67 12.46 o 6 5 1 147.76 124.30 8.68 o 7 5 1 101.75 84.98 7.60 o 8 5 1 2157.58 2083.53 31.52 o 9 5 1 8821.33 8983.45 200.64 o 10 5 1 2259.04 2249.90 32.76 o 11 5 1 133.36 117.03 12.98 o 12 5 1 923.14 912.06 23.16 o 13 5 1 1125.05 1164.95 47.24 o 14 5 1 930.59 909.09 26.73 o 15 5 1 366.93 368.49 20.50 o 16 5 1 296.48 235.91 20.90 o 17 5 1 1071.78 667.69 48.43 o -17 6 1 3.11 -29.22 33.88 o -16 6 1 39.47 25.47 25.29 o -15 6 1 0.57 14.29 21.63 o -14 6 1 179.46 199.11 62.26 o -13 6 1 603.34 638.18 25.74 o -12 6 1 96.05 132.07 19.06 o -11 6 1 77.57 89.77 29.03 o -10 6 1 326.64 340.96 18.88 o -9 6 1 27.91 37.47 9.29 o -8 6 1 996.77 974.78 17.67 o -7 6 1 1308.42 1383.34 27.51 o -6 6 1 17.79 18.57 8.17 o -5 6 1 251.57 249.54 7.06 o -4 6 1 1006.73 1012.23 17.58 o -3 6 1 535.72 623.48 12.72 o -2 6 1 1129.58 1202.34 18.23 o -1 6 1 19.82 25.88 7.34 o 0 6 1 1270.88 1247.31 19.45 o 1 6 1 1816.17 1848.95 36.01 o 2 6 1 57.56 68.17 6.16 o 3 6 1 68.69 81.28 16.68 o 4 6 1 282.73 288.59 8.50 o 5 6 1 694.29 676.66 13.45 o 6 6 1 1420.36 1448.27 26.47 o 7 6 1 405.62 418.86 13.17 o 8 6 1 367.20 357.51 15.09 o 9 6 1 942.43 917.34 50.78 o 10 6 1 68.50 56.59 9.86 o 11 6 1 245.19 251.76 32.41 o 12 6 1 211.41 243.02 18.61 o 13 6 1 348.79 283.51 36.14 o 14 6 1 217.22 230.33 21.66 o 15 6 1 141.24 134.35 17.56 o 16 6 1 30.27 -9.55 34.39 o -16 7 1 97.56 13.97 35.66 o -15 7 1 148.38 71.57 30.34 o -14 7 1 4.01 -20.09 22.87 o -13 7 1 2.27 18.77 15.77 o -12 7 1 243.36 275.55 21.91 o -11 7 1 243.53 266.63 19.36 o -10 7 1 303.30 329.92 18.27 o -9 7 1 316.83 320.29 15.41 o -8 7 1 1145.62 1164.99 26.72 o -7 7 1 164.16 179.21 15.57 o -6 7 1 52.15 57.18 10.83 o -5 7 1 49.53 34.68 6.08 o -4 7 1 1091.91 1138.28 24.17 o -3 7 1 148.95 164.87 9.23 o -2 7 1 749.00 740.83 21.85 o -1 7 1 269.66 271.74 8.23 o 0 7 1 48.61 59.72 6.28 o 1 7 1 161.20 156.45 8.58 o 2 7 1 3300.53 3491.92 47.94 o 3 7 1 251.93 270.16 10.79 o 4 7 1 506.41 508.10 15.57 o 5 7 1 128.78 130.03 7.89 o 6 7 1 177.54 178.36 13.03 o 7 7 1 163.64 168.37 12.95 o 8 7 1 6.57 0.69 14.19 o 9 7 1 1045.07 1059.33 42.11 o 10 7 1 316.11 339.83 20.45 o 11 7 1 12.96 10.84 16.33 o 12 7 1 9.53 -5.20 16.52 o 13 7 1 100.14 91.23 20.43 o 14 7 1 0.60 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