#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:32:24 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180748 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/69/2006952.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_2006952_Fobs loop_ _publ_author_name 'Ziemer, B.' 'Sauer, E.' _publ_section_title ; 4-Azidobenzenesulfonyl Chloride ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9700034 _journal_volume 54 _journal_year 1998 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 440.00 _cod_data_source_file qa0025sup2.hkl _cod_data_source_block sauer16 #BEGIN Tags that were not found in dictionaries: _shelx_title ' SAUER16' _shelx_refln_list_code 4 _shelx_f_calc_maximum 65.47 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 775.02 770.79 76.61 o 4 0 0 2648.19 2881.25 295.02 o 6 0 0 432.88 437.10 40.45 o 8 0 0 223.38 260.44 33.39 o 1 1 0 450.30 430.47 41.27 o 3 1 0 876.66 853.53 76.21 o 4 1 0 745.85 661.45 57.03 o 5 1 0 150.26 146.87 13.29 o 6 1 0 28.82 30.04 3.94 o 7 1 0 1.12 2.53 1.20 o 8 1 0 2.58 2.33 1.24 o 9 1 0 0.21 0.16 1.93 o 1 2 0 1243.75 1091.63 17.10 o 3 2 0 367.52 413.10 37.06 o 4 2 0 886.08 903.53 81.25 o 5 2 0 485.53 465.16 42.01 o 6 2 0 9.76 12.13 2.06 o 7 2 0 373.28 356.45 37.45 o 8 2 0 138.16 143.47 15.51 o 9 2 0 11.70 18.18 3.01 o 1 3 0 2219.65 2103.58 30.26 o 2 3 0 343.09 281.04 21.92 o 3 3 0 2298.00 2467.09 219.72 o 4 3 0 1409.48 1636.73 175.88 o 5 3 0 554.85 546.37 50.20 o 6 3 0 25.12 27.11 3.36 o 7 3 0 0.31 0.50 1.26 o 8 3 0 67.82 72.60 9.48 o 0 4 0 443.41 449.69 5.39 o 1 4 0 1091.28 1135.52 48.54 o 2 4 0 1080.45 1058.87 78.65 o 3 4 0 2165.23 2166.07 204.55 o 4 4 0 16.64 17.55 3.60 o 5 4 0 30.39 30.30 3.80 o 6 4 0 323.26 325.45 30.55 o 7 4 0 13.34 13.34 2.30 o 8 4 0 0.14 0.36 1.56 o 1 5 0 3565.14 3580.42 113.81 o 2 5 0 2.72 2.54 1.06 o 3 5 0 59.29 46.98 4.11 o 4 5 0 39.76 43.04 3.69 o 5 5 0 140.01 152.64 11.84 o 6 5 0 132.44 129.60 11.81 o 7 5 0 663.44 692.52 60.79 o 8 5 0 48.74 40.19 5.56 o 0 6 0 3.20 2.21 1.31 o 1 6 0 439.95 434.22 13.24 o 2 6 0 1965.27 1943.06 95.27 o 3 6 0 475.18 447.30 23.76 o 4 6 0 266.68 263.28 17.57 o 5 6 0 68.56 70.99 4.51 o 6 6 0 50.16 52.32 5.02 o 7 6 0 33.18 36.41 4.14 o 8 6 0 14.76 14.50 2.28 o 1 7 0 845.45 843.58 23.30 o 2 7 0 408.76 381.18 13.85 o 3 7 0 64.64 63.36 4.21 o 4 7 0 23.71 23.45 2.12 o 5 7 0 48.97 47.59 3.60 o 6 7 0 67.64 75.08 5.54 o 7 7 0 5.05 6.04 1.83 o 0 8 0 1104.03 1082.49 39.41 o 1 8 0 997.28 961.60 33.46 o 2 8 0 100.63 106.48 4.80 o 3 8 0 0.48 0.45 1.04 o 4 8 0 8.19 14.61 7.07 o 5 8 0 417.03 441.55 27.44 o 6 8 0 42.22 43.57 3.61 o 7 8 0 27.33 28.05 2.79 o 1 9 0 76.66 76.47 2.42 o 2 9 0 26.35 23.84 1.92 o 3 9 0 260.05 258.35 17.21 o 4 9 0 322.60 331.48 18.18 o 5 9 0 17.72 18.47 2.37 o 6 9 0 0.02 0.11 1.28 o 0 10 0 507.66 490.05 20.61 o 1 10 0 184.61 186.77 5.08 o 2 10 0 0.12 1.07 1.96 o 3 10 0 145.13 143.92 8.80 o 4 10 0 131.16 146.26 11.29 o 5 10 0 5.21 5.48 2.10 o 1 11 0 0.66 2.80 1.64 o 2 11 0 10.03 11.23 1.52 o 3 11 0 2.44 4.34 1.43 o 4 11 0 274.05 281.47 23.19 o 0 12 0 74.41 76.23 2.34 o 1 12 0 136.08 132.10 9.08 o 2 12 0 259.76 282.43 17.84 o 3 12 0 13.69 13.07 2.18 o -9 0 1 563.83 575.38 99.63 o -7 0 1 91.91 101.92 16.14 o -5 0 1 202.93 239.32 27.50 o -3 0 1 2229.05 146.87 3.35 x 1 0 1 1261.46 1403.91 9.67 o 3 0 1 1768.96 1764.48 189.63 o 5 0 1 324.64 337.12 39.39 o 7 0 1 31.59 30.33 3.73 o -9 1 1 23.74 26.81 4.02 o -8 1 1 62.17 54.56 8.39 o -7 1 1 13.18 11.99 3.01 o -6 1 1 505.81 516.72 51.66 o -5 1 1 163.37 150.26 13.88 o -4 1 1 848.17 799.98 79.80 o -2 1 1 1308.91 1269.45 11.64 o -1 1 1 1133.36 1026.82 8.53 o 0 1 1 84.59 74.42 6.38 o 1 1 1 1351.13 1264.47 96.78 o 3 1 1 0.16 3.12 2.44 o 4 1 1 122.03 127.32 12.50 o 5 1 1 128.82 114.10 11.16 o 6 1 1 53.64 49.41 5.36 o 7 1 1 80.11 81.37 7.94 o 8 1 1 4.86 11.22 2.02 o -9 2 1 16.28 16.62 3.21 o -8 2 1 23.11 25.36 4.28 o -7 2 1 239.74 240.33 26.42 o -6 2 1 70.14 76.01 8.18 o -5 2 1 814.83 859.16 84.78 o -4 2 1 2629.53 2634.64 208.83 o -3 2 1 243.01 242.83 20.99 o -2 2 1 0.24 4.38 1.28 o -1 2 1 1072.39 1041.39 28.68 o 0 2 1 26.17 18.87 2.08 o 1 2 1 1707.23 1709.11 150.38 o 3 2 1 15.80 19.51 3.68 o 4 2 1 3996.31 4117.91 373.20 o 5 2 1 184.85 180.57 15.83 o 6 2 1 125.67 122.12 14.06 o 7 2 1 220.65 219.32 24.78 o 8 2 1 37.88 38.25 4.39 o -9 3 1 23.31 18.27 3.72 o -8 3 1 121.95 129.55 12.96 o -7 3 1 139.10 129.31 11.37 o -6 3 1 243.58 247.61 25.81 o -5 3 1 194.68 189.76 17.02 o -4 3 1 966.44 1056.98 80.38 o -3 3 1 546.16 475.87 42.88 o -2 3 1 1678.80 1583.02 24.12 o 1 3 1 819.71 861.91 62.38 o 2 3 1 1397.33 1395.08 118.72 o 3 3 1 1058.31 1070.27 82.69 o 4 3 1 2135.80 2350.13 213.90 o 5 3 1 71.82 73.34 6.86 o 6 3 1 463.36 449.36 42.47 o 7 3 1 67.89 64.92 8.40 o 8 3 1 102.41 114.01 11.47 o -8 4 1 148.90 148.36 14.52 o -7 4 1 20.96 22.50 3.15 o -6 4 1 578.97 581.05 47.75 o -5 4 1 78.88 97.68 8.32 o -4 4 1 88.90 85.17 7.18 o -3 4 1 553.47 602.72 36.77 o -2 4 1 559.96 497.81 19.63 o -1 4 1 195.53 205.53 3.52 o 0 4 1 648.72 617.19 20.22 o 1 4 1 166.63 167.66 12.16 o 2 4 1 893.08 748.12 61.73 o 3 4 1 9.86 13.34 1.08 o 4 4 1 6.24 8.04 1.76 o 5 4 1 169.80 173.53 14.62 o 6 4 1 1952.47 1966.70 174.87 o 7 4 1 52.50 60.28 7.00 o 8 4 1 293.00 275.29 29.91 o -8 5 1 719.66 721.41 59.56 o -7 5 1 3.09 2.86 2.05 o -6 5 1 53.31 57.20 5.12 o -5 5 1 40.05 37.44 3.57 o -4 5 1 251.51 228.58 13.57 o -3 5 1 29.19 37.26 2.80 o -2 5 1 4286.51 4238.41 66.63 o -1 5 1 676.31 739.63 10.32 o 0 5 1 453.21 420.62 10.65 o 1 5 1 40.66 33.57 2.35 o 2 5 1 3984.27 4169.02 318.09 o 3 5 1 10.99 9.95 2.05 o 4 5 1 0.64 2.48 1.10 o 5 5 1 323.38 343.07 29.12 o 6 5 1 3.21 6.04 1.28 o 7 5 1 6.78 4.78 1.52 o 8 5 1 330.44 299.68 27.91 o -8 6 1 39.62 43.55 5.90 o -7 6 1 16.88 16.48 2.04 o -6 6 1 134.23 144.18 10.43 o -5 6 1 49.55 46.11 3.70 o -4 6 1 73.48 72.96 5.20 o -3 6 1 59.33 64.33 3.61 o -2 6 1 63.67 55.69 2.34 o -1 6 1 84.27 92.64 2.41 o 0 6 1 1.60 1.83 2.06 o 1 6 1 1643.68 1651.65 75.00 o 2 6 1 969.30 922.33 48.54 o 3 6 1 705.51 698.81 38.45 o 4 6 1 773.93 773.47 58.15 o 5 6 1 31.31 36.50 3.73 o 6 6 1 114.22 125.94 10.49 o 7 6 1 243.36 252.86 22.32 o -7 7 1 27.94 31.23 2.77 o -6 7 1 489.79 486.54 33.67 o -5 7 1 279.18 269.97 17.99 o -4 7 1 258.56 264.58 16.09 o -3 7 1 782.71 772.02 41.46 o -2 7 1 12.08 8.31 1.08 o -1 7 1 627.55 619.66 15.04 o 0 7 1 1841.05 1799.86 50.26 o 1 7 1 442.04 491.29 18.99 o 2 7 1 165.72 167.38 6.98 o 3 7 1 573.88 572.28 38.49 o 4 7 1 3.22 4.98 1.88 o 5 7 1 50.81 47.88 4.02 o 6 7 1 48.04 47.89 3.43 o 7 7 1 18.57 18.55 2.42 o -7 8 1 72.62 87.10 6.91 o -6 8 1 35.63 35.76 2.75 o -5 8 1 34.74 37.33 3.75 o -4 8 1 149.80 129.93 7.95 o -3 8 1 20.40 22.84 2.18 o -2 8 1 1.96 1.99 1.25 o -1 8 1 563.81 546.00 16.16 o 0 8 1 195.85 189.96 6.52 o 1 8 1 43.89 43.28 3.41 o 2 8 1 375.45 362.61 22.65 o 3 8 1 304.58 321.11 19.97 o 4 8 1 628.59 607.21 39.62 o 5 8 1 247.77 242.30 18.25 o 6 8 1 4.36 5.80 1.36 o -6 9 1 9.50 11.72 1.64 o -5 9 1 501.85 511.87 33.82 o -4 9 1 2.06 6.12 1.26 o -3 9 1 27.25 26.86 2.17 o -2 9 1 36.91 37.18 2.85 o -1 9 1 366.62 354.48 15.84 o 0 9 1 803.70 779.60 25.83 o 1 9 1 727.88 719.83 24.91 o 2 9 1 51.48 51.17 1.91 o 3 9 1 55.88 46.29 3.92 o 4 9 1 0.40 1.70 1.41 o 5 9 1 810.99 833.68 50.70 o 6 9 1 6.84 6.60 2.32 o -6 10 1 8.43 8.15 2.16 o -5 10 1 237.76 235.07 14.94 o -4 10 1 40.43 35.38 3.59 o -3 10 1 89.77 87.12 5.78 o -2 10 1 138.18 124.21 7.26 o -1 10 1 489.05 481.65 19.59 o 0 10 1 212.87 215.20 6.26 o 1 10 1 200.08 198.63 9.17 o 2 10 1 83.37 79.73 2.16 o 3 10 1 389.47 400.38 20.81 o 4 10 1 3.42 3.82 1.29 o 5 10 1 107.70 107.17 8.40 o -5 11 1 144.79 154.20 13.02 o -4 11 1 315.00 307.85 20.26 o -3 11 1 226.04 220.82 13.25 o -2 11 1 492.28 510.38 26.33 o -1 11 1 35.85 35.75 3.21 o 0 11 1 304.49 311.12 11.20 o 1 11 1 88.14 90.73 4.27 o 2 11 1 76.63 86.06 6.40 o 3 11 1 472.94 472.46 34.04 o 4 11 1 17.67 17.42 2.22 o -3 12 1 32.26 36.94 3.83 o -2 12 1 119.39 122.15 9.85 o -1 12 1 198.13 199.96 10.99 o 0 12 1 52.05 46.75 3.26 o 1 12 1 644.49 638.20 25.45 o 2 12 1 5.05 5.54 1.77 o 3 12 1 19.23 26.95 2.74 o 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75.93 85.29 8.40 o 7 2 2 22.68 37.79 4.71 o 8 2 2 55.07 46.98 5.36 o -9 3 2 24.04 30.02 4.21 o -8 3 2 196.79 200.71 20.48 o -7 3 2 43.58 42.41 5.62 o -6 3 2 6.06 9.51 1.70 o -5 3 2 222.76 227.59 23.27 o -4 3 2 1058.22 1039.38 61.36 o -3 3 2 1060.31 1111.42 24.02 o -2 3 2 111.50 119.73 4.61 o -1 3 2 3803.06 4030.39 11.87 o 0 3 2 488.98 416.85 25.43 o 1 3 2 0.31 2.65 1.04 o 2 3 2 3509.02 3449.23 305.39 o 3 3 2 5.87 5.35 1.21 o 4 3 2 570.49 588.04 43.41 o 5 3 2 269.67 248.83 21.42 o 6 3 2 280.87 281.89 30.69 o 7 3 2 265.94 277.80 28.77 o 8 3 2 0.52 0.21 1.34 o -9 4 2 260.21 261.07 25.17 o -8 4 2 168.50 135.84 37.78 o -7 4 2 61.69 66.43 7.44 o -6 4 2 1.77 2.27 1.19 o -5 4 2 118.66 118.58 9.60 o -4 4 2 773.84 772.20 52.04 o -3 4 2 4235.88 4247.09 117.21 o -2 4 2 1893.80 1886.81 22.59 o -1 4 2 2951.56 3354.42 67.68 o 0 4 2 7.27 5.26 1.32 o 1 4 2 179.57 146.08 10.20 o 2 4 2 800.72 775.59 51.06 o 3 4 2 1432.19 1377.41 120.50 o 4 4 2 140.67 141.19 12.09 o 5 4 2 502.43 516.01 43.47 o 6 4 2 203.61 206.13 20.94 o 7 4 2 2.07 5.11 1.44 o 8 4 2 11.55 11.82 2.37 o -8 5 2 0.04 0.61 1.66 o -7 5 2 380.46 404.48 34.14 o -6 5 2 2.35 3.01 1.06 o -5 5 2 133.25 121.64 8.43 o -4 5 2 122.20 119.60 8.23 o -3 5 2 858.57 863.97 66.26 o -2 5 2 29.46 27.47 1.66 o -1 5 2 688.52 703.65 22.49 o 0 5 2 956.33 917.72 39.70 o 1 5 2 2339.02 2220.76 134.80 o 2 5 2 135.55 133.15 10.30 o 3 5 2 240.00 237.16 17.26 o 4 5 2 211.43 215.56 19.90 o 5 5 2 0.77 0.76 1.39 o 6 5 2 416.06 406.91 37.72 o 7 5 2 258.44 237.44 26.63 o -8 6 2 53.99 57.58 6.76 o -7 6 2 19.27 14.71 2.53 o -6 6 2 97.16 96.65 6.22 o -5 6 2 114.81 111.12 7.65 o -4 6 2 454.91 441.82 23.88 o -3 6 2 20.46 14.94 1.59 o -2 6 2 1006.34 974.44 27.01 o -1 6 2 1.17 2.54 1.10 o 0 6 2 431.89 424.89 19.92 o 1 6 2 1293.74 1278.87 75.67 o 2 6 2 219.32 223.76 14.83 o 3 6 2 1290.04 1263.58 86.97 o 4 6 2 428.14 420.14 29.02 o 5 6 2 339.62 334.88 23.87 o 6 6 2 31.92 35.12 3.99 o 7 6 2 86.04 81.68 8.11 o -8 7 2 26.16 29.35 4.07 o -7 7 2 194.73 199.60 15.48 o -6 7 2 1.18 0.48 1.53 o -5 7 2 18.75 15.20 1.92 o -4 7 2 285.33 282.28 16.20 o -3 7 2 2.68 1.02 0.95 o -2 7 2 4.95 6.51 1.19 o -1 7 2 545.09 501.63 18.38 o 0 7 2 538.80 507.49 21.17 o 1 7 2 924.18 970.35 63.23 o 2 7 2 996.36 939.50 65.09 o 3 7 2 137.24 134.21 8.42 o 4 7 2 435.38 441.29 36.91 o 5 7 2 18.83 21.15 2.08 o 6 7 2 202.13 211.71 16.29 o 7 7 2 1.07 0.20 1.52 o -7 8 2 6.55 9.00 2.23 o -6 8 2 31.82 36.67 3.80 o -5 8 2 184.61 199.70 13.42 o -4 8 2 15.22 13.19 2.93 o -3 8 2 195.55 207.65 13.63 o -2 8 2 93.51 91.59 3.65 o -1 8 2 308.57 296.18 14.85 o 0 8 2 893.58 848.76 45.00 o 1 8 2 402.90 406.86 19.75 o 2 8 2 198.90 202.30 13.58 o 3 8 2 426.16 423.39 29.82 o 4 8 2 137.74 156.10 12.22 o 5 8 2 78.52 85.28 7.47 o 6 8 2 56.02 52.82 3.80 o -6 9 2 18.64 18.60 2.87 o -5 9 2 9.82 6.85 1.54 o -4 9 2 5.04 5.75 3.31 o -3 9 2 103.42 88.56 5.25 o -2 9 2 694.93 649.96 24.95 o -1 9 2 257.41 246.96 8.49 o 0 9 2 1639.84 1579.90 78.11 o 1 9 2 0.11 1.03 1.32 o 2 9 2 131.65 141.97 8.42 o 3 9 2 660.26 697.61 39.14 o 4 9 2 814.20 828.58 64.94 o 5 9 2 10.69 9.53 1.66 o -6 10 2 296.10 294.54 22.65 o -5 10 2 26.05 24.04 3.75 o -4 10 2 134.13 131.38 9.28 o -3 10 2 41.67 45.11 3.33 o -2 10 2 37.29 45.02 3.20 o -1 10 2 15.10 17.88 1.74 o 0 10 2 210.90 210.37 8.16 o 1 10 2 55.33 57.92 3.92 o 2 10 2 72.38 69.76 5.00 o 3 10 2 0.42 1.20 1.64 o 4 10 2 8.74 10.66 1.67 o 5 10 2 33.49 31.36 3.49 o -5 11 2 1.30 0.53 1.46 o -4 11 2 247.08 231.43 14.63 o -3 11 2 13.89 12.65 1.82 o -2 11 2 314.17 288.58 16.59 o -1 11 2 252.92 242.34 15.04 o 0 11 2 0.70 0.53 1.04 o 1 11 2 136.01 142.49 9.08 o 2 11 2 222.44 224.04 13.42 o 3 11 2 49.84 47.41 3.64 o 4 11 2 181.20 196.08 16.91 o -3 12 2 12.00 12.30 1.76 o -2 12 2 145.74 149.30 11.30 o -1 12 2 64.64 63.74 5.97 o 0 12 2 15.59 15.58 2.40 o 1 12 2 112.62 123.48 7.01 o 2 12 2 288.57 317.72 16.89 o -9 0 3 324.83 351.95 41.55 o -7 0 3 263.76 280.55 37.93 o -5 0 3 283.69 322.04 49.67 o -3 0 3 816.37 858.09 35.76 o 1 0 3 1845.40 2130.44 15.90 o 3 0 3 1309.21 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