#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203036.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_2203036_Fobs loop_ _publ_author_name 'Westcott, Steve A.' 'He, Xiao-Feng' 'Vogels, Christopher M.' 'Decken, Andreas' _publ_section_title ; A sulfanilamide derivative containing a boronate ester group ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o115 _journal_page_last o116 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.227 _cell_angle_beta 91.189 _cell_angle_gamma 105.430 _cell_length_a 6.6990 _cell_length_b 9.4253 _cell_length_c 16.4918 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ac6076Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SW in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.92 _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' 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 0 751.88 746.18 22.00 o 2 0 0 231.40 236.86 4.05 o 3 0 0 605.73 571.58 9.69 o 4 0 0 7.58 9.51 0.46 o 5 0 0 5.31 5.36 0.49 o 6 0 0 530.09 514.77 16.89 o 7 0 0 45.75 41.57 1.79 o -7 1 0 56.42 55.21 2.27 o -6 1 0 2.44 2.60 0.49 o -5 1 0 935.07 904.66 29.39 o -4 1 0 120.94 139.17 4.71 o -3 1 0 2408.87 2664.59 60.74 o -2 1 0 7.78 4.71 0.23 o -1 1 0 1742.82 1735.59 39.61 o 0 1 0 131.06 137.15 3.22 o 1 1 0 440.97 418.52 9.65 o 2 1 0 131.29 112.26 2.64 o 3 1 0 299.30 290.74 5.33 o 4 1 0 77.67 93.25 2.49 o 5 1 0 298.15 283.53 9.42 o 6 1 0 54.27 51.96 2.11 o -7 2 0 54.29 53.43 2.27 o -6 2 0 137.64 126.66 4.55 o -5 2 0 96.77 84.44 3.09 o -4 2 0 36.95 22.41 0.97 o -3 2 0 1021.16 999.79 34.51 o -2 2 0 1112.97 1085.94 24.80 o -1 2 0 59.41 53.10 1.26 o 0 2 0 3766.81 3927.07 89.45 o 1 2 0 663.48 617.29 14.12 o 2 2 0 605.79 551.47 12.63 o 3 2 0 1788.54 1855.14 42.37 o 4 2 0 43.99 40.60 1.62 o 5 2 0 42.96 39.46 1.62 o 6 2 0 14.04 13.80 0.97 o -7 3 0 155.75 153.78 5.52 o -6 3 0 66.49 68.36 2.60 o -5 3 0 3.39 3.09 0.49 o -4 3 0 586.86 587.19 19.16 o -3 3 0 0.53 4.06 0.23 o -2 3 0 341.25 334.69 7.69 o -1 3 0 1954.70 1946.89 56.84 o 0 3 0 3244.78 3147.74 71.77 o 1 3 0 852.58 894.50 20.50 o 2 3 0 360.56 329.32 7.69 o 3 3 0 312.74 293.27 9.74 o 4 3 0 14.38 11.04 0.81 o 5 3 0 43.59 40.60 1.79 o 6 3 0 321.63 328.83 11.04 o -7 4 0 59.58 50.02 2.11 o -6 4 0 69.05 59.11 2.27 o -5 4 0 81.81 74.54 2.76 o -4 4 0 14.87 15.43 0.81 o -3 4 0 6.93 6.26 0.34 o -2 4 0 397.63 375.64 6.99 o -1 4 0 185.00 162.11 4.63 o 0 4 0 41.39 51.48 1.95 o 1 4 0 2085.63 2071.16 47.31 o 2 4 0 176.69 174.16 4.13 o 3 4 0 0.59 1.62 0.32 o 4 4 0 0.61 1.79 0.49 o 5 4 0 2.33 1.79 0.49 o -7 5 0 11.34 10.39 0.81 o -6 5 0 7.79 8.77 0.81 o -5 5 0 609.90 592.39 19.49 o -4 5 0 1762.41 1648.39 53.43 o -3 5 0 177.54 172.37 6.50 o -2 5 0 18.05 7.19 0.39 o -1 5 0 194.68 175.86 5.20 o 0 5 0 75.85 82.64 4.30 o 1 5 0 107.55 109.37 2.70 o 2 5 0 201.99 181.71 6.17 o 3 5 0 87.13 81.03 2.92 o 4 5 0 2.23 5.20 0.65 o 5 5 0 52.75 54.89 2.27 o -7 6 0 16.73 24.85 1.30 o -6 6 0 31.65 30.85 1.46 o -4 6 0 95.94 106.04 3.73 o -3 6 0 1.08 0.49 0.32 o -2 6 0 0.69 0.32 0.23 o -1 6 0 29.18 33.06 3.25 o 0 6 0 66.65 69.89 4.63 o 1 6 0 434.78 403.46 9.42 o 2 6 0 95.01 92.56 3.41 o 3 6 0 39.17 31.18 1.46 o 4 6 0 0.26 1.46 0.49 o -6 7 0 25.16 36.70 1.79 o -5 7 0 41.25 64.79 2.60 o -3 7 0 559.94 524.67 17.21 o -2 7 0 87.66 106.36 3.73 o -1 7 0 213.16 198.92 4.82 o 0 7 0 68.82 73.70 3.98 o 1 7 0 5.74 4.71 0.65 o 2 7 0 132.15 116.43 4.22 o 3 7 0 45.58 40.11 1.79 o -6 8 0 1.29 1.14 0.65 o -4 8 0 43.22 77.13 2.92 o -3 8 0 4.07 4.38 0.65 o -2 8 0 20.90 21.92 1.14 o -1 8 0 402.67 377.27 8.90 o 0 8 0 18.50 19.49 0.80 o 1 8 0 13.81 15.75 0.97 o 2 8 0 54.02 55.05 2.27 o 3 8 0 0.58 0.00 0.49 o -5 9 0 44.65 41.57 1.95 o -4 9 0 299.91 300.09 10.23 o -3 9 0 141.65 152.48 5.52 o -1 9 0 6.39 6.12 0.51 o 0 9 0 101.50 102.95 3.90 o 1 9 0 89.85 79.24 3.09 o 2 9 0 10.47 12.50 1.14 o -4 10 0 8.99 16.24 1.14 o -3 10 0 35.34 37.84 1.79 o -2 10 0 42.59 43.68 1.95 o 0 -10 1 23.47 26.96 1.46 o 2 -10 1 0.19 1.30 0.65 o 3 -10 1 14.81 17.05 1.14 o 4 -10 1 0.34 0.49 0.65 o -2 -9 1 88.84 108.47 4.06 o -1 -9 1 1.21 1.46 0.49 o 0 -9 1 41.54 33.94 1.62 o 1 -9 1 127.00 137.05 4.87 o 2 -9 1 14.35 17.05 1.14 o 3 -9 1 29.08 28.58 1.46 o 4 -9 1 67.52 69.01 2.76 o 5 -9 1 75.07 80.54 3.25 o -3 -8 1 21.26 25.82 1.46 o -2 -8 1 28.29 25.98 1.30 o -1 -8 1 84.81 73.89 2.76 o 0 -8 1 203.36 208.50 7.15 o 1 -8 1 110.88 122.30 7.23 o 2 -8 1 48.31 39.53 1.62 o 3 -8 1 66.54 61.38 2.44 o 4 -8 1 16.71 17.70 1.14 o 5 -8 1 2.07 2.76 0.65 o 6 -8 1 15.87 16.56 1.14 o -3 -7 1 88.79 91.42 3.41 o -2 -7 1 66.24 77.13 2.92 o -1 -7 1 49.99 50.99 2.11 o 0 -7 1 5.46 7.64 2.35 o 1 -7 1 148.55 155.67 3.79 o 4 -7 1 820.71 816.64 26.79 o 5 -7 1 32.24 37.67 1.62 o 6 -7 1 51.80 47.25 2.11 o -4 -6 1 10.72 11.04 0.81 o -3 -6 1 21.88 25.01 1.30 o -2 -6 1 6.50 7.31 0.65 o -1 -6 1 8.51 8.12 0.97 o 0 -6 1 225.16 203.78 4.82 o 1 -6 1 57.67 57.16 1.49 o 2 -6 1 126.66 121.32 2.99 o 3 -6 1 292.77 277.11 6.55 o 4 -6 1 30.00 34.43 1.46 o 5 -6 1 29.78 28.09 1.46 o 6 -6 1 1.60 2.76 0.49 o 7 -6 1 48.95 45.47 1.95 o -5 -5 1 8.43 10.39 0.81 o -4 -5 1 8.43 12.50 0.81 o -3 -5 1 59.95 61.71 2.44 o -2 -5 1 23.75 24.52 1.14 o -1 -5 1 521.86 478.94 11.14 o 0 -5 1 44.94 48.15 1.26 o 1 -5 1 658.74 709.72 16.31 o 2 -5 1 8.75 2.85 0.49 o 3 -5 1 0.23 3.38 0.65 o 4 -5 1 64.36 68.20 2.60 o 5 -5 1 942.94 871.20 28.42 o 6 -5 1 52.01 44.49 1.95 o 7 -5 1 2.39 3.41 0.65 o -5 -4 1 23.66 24.36 1.30 o -4 -4 1 150.52 150.37 5.20 o -3 -4 1 704.81 709.30 23.22 o -2 -4 1 120.00 113.10 2.76 o -1 -4 1 1794.41 1772.45 40.53 o 0 -4 1 2413.26 2430.62 59.92 o 1 -4 1 225.74 246.87 5.74 o 2 -4 1 774.37 752.57 17.22 o 3 -4 1 252.30 230.06 5.40 o 4 -4 1 229.86 195.68 6.66 o 5 -4 1 132.18 123.09 4.38 o 6 -4 1 93.72 92.24 3.41 o 7 -4 1 0.56 0.32 0.49 o -6 -3 1 9.22 8.28 0.81 o -5 -3 1 46.68 43.68 1.79 o -4 -3 1 460.04 463.45 15.26 o -3 -3 1 38.42 42.22 1.62 o -2 -3 1 927.73 913.99 20.96 o -1 -3 1 802.62 847.05 19.41 o 0 -3 1 440.57 449.99 10.33 o 1 -3 1 427.39 466.29 10.68 o 2 -3 1 258.21 246.61 5.74 o 3 -3 1 7.48 19.08 0.57 o 4 -3 1 150.95 163.69 5.52 o 5 -3 1 96.61 96.78 3.41 o 6 -3 1 460.28 458.25 15.10 o 7 -3 1 117.10 121.79 4.38 o -6 -2 1 20.97 20.30 1.14 o -5 -2 1 157.11 143.06 5.03 o -4 -2 1 284.73 281.31 7.21 o -3 -2 1 157.12 167.26 5.52 o -2 -2 1 204.84 171.39 9.74 o -1 -2 1 9822.61 10738.70 244.52 o 0 -2 1 14622.67 16238.65 523.37 o 1 -2 1 299.24 277.68 6.43 o 2 -2 1 655.29 622.51 14.24 o 3 -2 1 71.28 85.41 2.52 o 4 -2 1 190.23 174.32 5.28 o 5 -2 1 223.40 221.82 7.47 o 6 -2 1 4.88 6.01 0.65 o 7 -2 1 1.99 4.06 0.65 o -7 -1 1 99.26 92.07 3.41 o -6 -1 1 27.76 25.17 1.30 o -5 -1 1 4.28 5.68 0.65 o -4 -1 1 786.71 837.92 21.02 o -3 -1 1 52.53 54.74 1.62 o -2 -1 1 249.01 268.60 8.34 o -1 -1 1 11700.31 13087.19 479.04 o 0 -1 1 864.34 855.61 27.61 o 1 -1 1 19.77 29.99 0.89 o 2 -1 1 1989.47 1955.51 44.55 o 3 -1 1 158.91 169.65 4.55 o 4 -1 1 327.64 369.27 12.18 o 5 -1 1 202.86 183.01 6.17 o 6 -1 1 344.54 324.29 10.88 o 7 -1 1 11.98 11.69 0.81 o -7 0 1 61.07 66.09 2.60 o -6 0 1 209.83 207.37 7.15 o -5 0 1 535.78 541.46 13.65 o -4 0 1 214.32 248.65 6.35 o -3 0 1 128.55 119.59 2.47 o -2 0 1 707.78 762.33 18.99 o -1 0 1 1058.10 1117.48 22.32 o 1 0 1 2659.02 2706.66 87.36 o 2 0 1 274.44 252.51 5.04 o 3 0 1 419.66 486.22 8.27 o 4 0 1 73.85 69.95 1.94 o 5 0 1 172.98 160.93 5.52 o 6 0 1 37.12 39.46 1.62 o 7 0 1 0.16 0.16 0.49 o -7 1 1 78.96 80.38 3.09 o -6 1 1 254.72 249.75 8.44 o -5 1 1 102.29 107.82 3.73 o -4 1 1 284.05 270.37 8.93 o -3 1 1 2549.05 2938.01 154.51 o -2 1 1 1788.88 1935.82 106.61 o -1 1 1 11727.81 12752.97 338.74 o 0 1 1 158.15 147.00 3.44 o 1 1 1 996.87 975.11 22.28 o 2 1 1 172.15 147.38 3.44 o 3 1 1 3.69 5.00 0.28 o 4 1 1 155.93 161.74 5.52 o 5 1 1 810.42 786.60 25.66 o 6 1 1 28.03 24.52 1.30 o -7 2 1 68.94 70.80 2.76 o -6 2 1 311.39 292.95 9.74 o -5 2 1 23.10 27.61 1.30 o -4 2 1 312.95 336.95 11.04 o -3 2 1 135.70 167.42 3.90 o -2 2 1 880.91 836.54 19.18 o -1 2 1 1108.52 1089.56 24.92 o 0 2 1 1036.05 906.75 20.67 o 1 2 1 0.09 0.16 0.16 o 2 2 1 2684.77 2757.16 62.92 o 3 2 1 314.74 331.87 7.69 o 4 2 1 31.43 26.63 1.30 o 5 2 1 25.23 25.66 1.30 o 6 2 1 64.95 66.90 2.60 o -7 3 1 0.44 0.00 0.49 o -6 3 1 305.66 309.35 10.39 o -5 3 1 358.51 337.76 11.20 o -4 3 1 0.00 0.00 0.32 o -3 3 1 1248.82 1225.10 28.02 o -2 3 1 53.12 61.32 1.49 o -1 3 1 484.77 485.72 11.14 o 0 3 1 886.02 809.74 18.60 o 1 3 1 681.35 617.98 14.24 o 2 3 1 41.08 56.34 2.03 o 3 3 1 67.38 66.42 2.44 o 4 3 1 1.49 1.62 0.49 o 5 3 1 4.83 6.82 0.65 o 6 3 1 5.39 6.01 0.65 o -7 4 1 2.88 2.76 0.65 o -6 4 1 0.66 0.00 0.32 o -5 4 1 243.38 224.74 7.63 o -4 4 1 254.49 218.73 7.31 o -3 4 1 228.60 221.42 5.17 o -2 4 1 164.80 168.08 3.18 o -1 4 1 824.51 894.51 20.55 o 0 4 1 117.12 115.21 2.76 o 1 4 1 4.76 6.58 0.39 o 2 4 1 34.07 36.55 1.87 o 3 4 1 74.04 71.94 2.60 o 4 4 1 40.96 40.92 1.79 o 5 4 1 58.40 65.28 2.60 o -7 5 1 64.07 59.92 2.44 o 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8 1 0.05 0.73 0.34 o 0 8 1 3.55 3.91 0.81 o 1 8 1 0.19 0.16 0.49 o 2 8 1 137.12 129.26 4.71 o 3 8 1 147.30 160.44 5.68 o -5 9 1 1.37 2.76 0.81 o -4 9 1 1.15 1.79 0.65 o -3 9 1 1.55 1.62 0.65 o -2 9 1 185.15 179.27 6.33 o -1 9 1 5.17 4.87 0.65 o 0 9 1 3.94 4.38 0.65 o 1 9 1 65.97 67.88 2.76 o 2 9 1 0.01 1.14 0.65 o -3 10 1 15.06 14.45 1.14 o -2 10 1 226.00 239.36 8.28 o 0 -10 2 63.73 60.57 2.60 o 1 -10 2 0.38 0.32 0.49 o 3 -10 2 0.02 0.00 0.65 o 4 -10 2 33.57 29.55 1.62 o -2 -9 2 59.43 62.03 2.60 o -1 -9 2 13.71 14.29 0.97 o 0 -9 2 4.38 8.77 0.81 o 1 -9 2 34.61 41.08 1.79 o 2 -9 2 8.59 7.56 0.57 o 3 -9 2 1.19 0.49 0.49 o 4 -9 2 2.88 1.62 0.65 o 5 -9 2 5.82 5.03 0.81 o -3 -8 2 65.41 72.91 2.92 o -2 -8 2 48.64 50.83 2.11 o -1 -8 2 24.08 22.25 1.14 o 0 -8 2 0.29 1.14 0.49 o 1 -8 2 445.19 433.34 10.16 o 2 -8 2 0.37 0.57 0.34 o 3 -8 2 384.81 368.78 12.34 o 4 -8 2 3.92 4.38 0.65 o 5 -8 2 47.56 46.60 2.11 o 6 -8 2 27.19 34.91 1.79 o -4 -7 2 16.71 17.54 1.14 o -3 -7 2 16.33 15.75 0.97 o -2 -7 2 2.12 1.30 0.49 o -1 -7 2 123.84 126.34 4.55 o 0 -7 2 124.22 122.47 3.10 o 1 -7 2 50.31 54.98 1.49 o 2 -7 2 0.26 0.16 0.23 o 3 -7 2 154.47 160.60 3.90 o 5 -7 2 0.28 3.25 0.65 o 6 -7 2 194.08 189.99 6.66 o -4 -6 2 112.06 103.44 3.73 o -3 -6 2 121.74 124.06 4.38 o -2 -6 2 636.53 604.73 19.81 o -1 -6 2 0.21 0.16 0.32 o 0 -6 2 289.70 313.11 7.35 o 1 -6 2 315.56 303.22 7.12 o 2 -6 2 26.81 29.95 5.28 o 3 -6 2 138.21 143.38 3.50 o 4 -6 2 541.52 516.88 17.05 o 5 -6 2 48.04 46.44 1.95 o 6 -6 2 4.33 4.55 0.65 o 7 -6 2 21.80 25.01 1.30 o -5 -5 2 46.42 38.81 1.79 o -4 -5 2 23.25 22.90 1.14 o -3 -5 2 181.42 177.49 6.01 o -2 -5 2 30.59 30.37 1.30 o -1 -5 2 233.39 226.41 9.09 o 0 -5 2 49.25 46.91 1.71 o 1 -5 2 2137.32 2107.06 48.11 o 2 -5 2 180.31 203.60 6.58 o 3 -5 2 213.32 202.38 4.82 o 4 -5 2 270.18 267.29 8.93 o 5 -5 2 129.24 135.11 4.71 o 6 -5 2 195.01 182.85 6.33 o 7 -5 2 72.84 64.31 2.60 o -5 -4 2 91.00 89.47 3.25 o -4 -4 2 85.22 82.17 3.09 o -2 -4 2 506.75 491.87 16.08 o -1 -4 2 496.23 452.66 10.45 o 0 -4 2 1622.18 1788.70 85.25 o 1 -4 2 101.71 86.15 2.07 o 2 -4 2 594.85 579.98 13.32 o 3 -4 2 31.22 24.74 1.14 o 4 -4 2 858.93 887.65 20.44 o 5 -4 2 33.64 27.77 1.30 o 6 -4 2 235.36 230.43 7.79 o 7 -4 2 0.43 0.00 0.49 o -6 -3 2 103.89 102.14 3.73 o -5 -3 2 48.92 49.37 1.95 o -4 -3 2 0.04 2.76 0.49 o -3 -3 2 25.26 21.60 0.97 o -2 -3 2 1638.07 1692.04 44.25 o -1 -3 2 5241.91 5839.84 210.29 o 0 -3 2 438.49 434.24 9.99 o 1 -3 2 4036.49 4065.71 92.66 o 2 -3 2 9.71 15.04 0.57 o 3 -3 2 737.30 754.87 17.34 o 4 -3 2 1794.34 1838.60 42.03 o 5 -3 2 2.74 3.73 0.49 o 6 -3 2 1.85 1.95 0.49 o 7 -3 2 206.59 193.73 6.82 o -6 -2 2 106.74 101.98 3.73 o -5 -2 2 98.20 99.06 3.57 o -4 -2 2 1429.96 1540.05 55.86 o -3 -2 2 251.86 239.68 7.96 o -2 -2 2 117.17 125.46 3.41 o -1 -2 2 2170.83 2263.89 51.67 o 0 -2 2 975.20 982.54 22.39 o 1 -2 2 1148.49 1163.85 26.58 o 2 -2 2 281.13 303.92 7.00 o 3 -2 2 192.62 227.26 5.28 o 4 -2 2 11.72 17.47 0.57 o 5 -2 2 684.86 644.02 21.11 o 6 -2 2 37.10 36.21 1.62 o 7 -2 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