#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:32:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180788 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/19/2011928.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_2011928_Fobs loop_ _publ_author_name 'Schr\"oder, J\"org' 'Wenzel, Herbert' 'Stammler, Hans-Georg' 'Stammler, Anja' 'Neumann, Beate' 'Tschesche, Harald' _publ_section_title ; Novel heterocyclic inhibitors of matrix metalloproteinases: three 6H-1,3,4-thiadiazines ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 593 _journal_page_last 596 _journal_volume 57 _journal_year 2001 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.480 _cell_angle_gamma 90.000 _cell_length_a 10.6130 _cell_length_b 11.1930 _cell_length_c 16.3990 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8392 _cod_data_source_file av1070IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' JOSCH15 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.12 _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' 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 -13 0 192.84 90.63 92.87 o 2 -13 0 118.10 105.18 83.17 o 0 -12 0 620.11 645.98 99.58 o 1 -12 0 35.53 63.78 83.92 o 2 -12 0 153.33 229.75 87.27 o 3 -12 0 69.84 -88.39 88.39 o 4 -12 0 11.55 18.65 66.02 o 5 -12 0 14.02 0.00 85.04 o 1 -11 0 160.96 226.76 76.09 o 2 -11 0 242.32 226.02 85.41 o 3 -11 0 85.84 135.39 82.05 o 4 -11 0 264.38 406.54 92.87 o 5 -11 0 8.89 5.97 75.71 o 6 -11 0 138.96 -6.34 89.51 o 0 -10 0 844.31 953.68 100.70 o 1 -10 0 23.89 -4.48 76.09 o 2 -10 0 65.67 97.34 66.76 o 3 -10 0 1.93 14.55 66.02 o 4 -10 0 584.36 566.17 98.84 o 5 -10 0 29.03 0.00 82.05 o 6 -10 0 262.61 407.65 80.93 o 7 -10 0 18.46 54.83 72.36 o 8 -10 0 68.21 92.12 81.31 o 1 -9 0 822.86 764.96 98.46 o 2 -9 0 1290.21 1210.28 105.18 o 3 -9 0 411.06 412.13 83.17 o 4 -9 0 705.62 800.02 92.50 o 5 -9 0 185.97 138.74 83.54 o 6 -9 0 137.97 174.55 69.75 o 7 -9 0 118.09 0.00 88.02 o 8 -9 0 483.54 557.21 105.18 o 9 -9 0 328.51 310.31 96.60 o 0 -8 0 4935.80 4615.48 158.51 o 1 -8 0 64.06 107.41 67.51 o 2 -8 0 1676.86 1799.57 102.19 o 3 -8 0 261.70 322.24 75.34 o 4 -8 0 126.01 4.10 82.05 o 5 -8 0 28.35 -38.79 67.88 o 6 -8 0 57.15 159.63 67.51 o 7 -8 0 1207.58 1256.16 110.40 o 8 -8 0 127.50 78.70 75.71 o 9 -8 0 351.68 381.92 85.78 o 1 -7 0 259.54 243.18 64.90 o 2 -7 0 973.55 870.14 77.58 o 3 -7 0 326.19 307.70 71.98 o 4 -7 0 49.80 84.66 68.25 o 5 -7 0 144.19 246.53 76.46 o 6 -7 0 214.04 259.59 77.95 o 7 -7 0 193.74 182.38 77.20 o 8 -7 0 122.29 248.40 73.85 o 9 -7 0 241.20 229.00 82.43 o 10 -7 0 319.57 400.57 100.33 o 0 -6 0 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75.71 o 11 -4 0 108.05 61.17 71.24 o 2 -3 0 3799.56 3787.87 105.92 o 3 -3 0 2054.08 2178.51 78.32 o 4 -3 0 600.65 663.51 56.32 o 5 -3 0 1888.00 1961.44 92.50 o 6 -3 0 174.19 226.02 58.93 o 7 -3 0 1535.52 1491.50 94.73 o 8 -3 0 910.57 928.69 91.75 o 9 -3 0 401.76 494.18 83.92 o 10 -3 0 320.51 314.04 83.92 o 11 -3 0 240.80 118.23 80.93 o 12 -3 0 4.04 -73.10 78.32 o 0 -2 0 10738.31 10601.62 164.48 o 1 -2 0 3258.11 3148.23 85.78 o 2 -2 0 341.63 400.94 51.10 o 3 -2 0 1808.44 1822.70 69.75 o 4 -2 0 5206.90 5445.71 133.15 o 5 -2 0 2223.98 2133.01 91.38 o 6 -2 0 210.27 299.87 52.22 o 7 -2 0 1299.43 1198.35 88.02 o 8 -2 0 915.78 1063.33 91.00 o 9 -2 0 464.43 437.12 76.09 o 10 -2 0 75.07 66.39 67.51 o 11 -2 0 262.09 306.21 77.20 o 12 -2 0 1290.95 1413.18 125.69 o 1 -1 0 1728.04 1808.90 53.71 o 2 -1 0 5272.72 5151.06 133.52 o 3 -1 0 2521.42 2381.78 80.19 o 4 -1 0 4470.98 4653.53 118.60 o 5 -1 0 2606.06 2938.24 97.34 o 6 -1 0 775.97 868.64 62.29 o 7 -1 0 1449.35 1529.54 91.38 o 8 -1 0 1890.05 1975.24 107.79 o 9 -1 0 1472.51 1469.50 103.69 o 10 -1 0 339.27 540.80 78.70 o 11 -1 0 421.83 421.45 86.16 o 12 -1 0 21.81 57.81 76.46 o 1 0 0 2584.48 2209.61 566.17 o 3 0 0 7009.69 7038.52 294.64 o 4 0 0 21921.29 21479.97 887.11 o 5 0 0 7.73 -37.51 62.47 o 6 0 0 144.32 156.03 37.53 o 7 0 0 1013.74 1040.92 83.73 o 8 0 0 2606.66 2585.01 95.50 o 9 0 0 2221.93 2172.36 84.86 o 10 0 0 379.11 409.12 57.75 o 11 0 0 232.01 359.46 56.99 o 12 0 0 23.87 88.22 92.68 o 1 1 0 1715.92 1858.13 54.45 o 2 1 0 5247.59 5136.89 108.53 o 3 1 0 2482.09 2379.91 86.16 o 4 1 0 4480.84 4352.91 118.60 o 5 1 0 2596.30 2307.55 96.97 o 6 1 0 752.89 684.02 70.86 o 7 1 0 1443.75 1410.19 95.11 o 8 1 0 1919.03 1832.02 118.60 o 9 1 0 1482.24 1581.39 115.99 o 10 1 0 340.27 347.61 84.29 o 11 1 0 423.22 567.28 93.62 o 12 1 0 23.41 -87.27 87.27 o 0 2 0 10751.80 10001.89 160.75 o 1 2 0 3252.71 3213.49 86.53 o 2 2 0 345.79 356.93 48.11 o 3 2 0 1821.75 1770.85 72.36 o 4 2 0 5218.11 4853.44 131.28 o 5 2 0 2215.59 1874.91 91.00 o 6 2 0 220.34 324.11 62.66 o 7 2 0 1289.51 1284.88 89.51 o 8 2 0 918.44 665.00 91.75 o 9 2 0 452.65 383.41 89.51 o 10 2 0 72.48 117.86 77.20 o 11 2 0 267.47 197.67 97.34 o 12 2 0 1284.96 1326.65 124.94 o 2 3 0 3757.25 3749.08 104.80 o 3 3 0 1999.65 1946.15 77.58 o 4 3 0 577.54 655.31 60.05 o 5 3 0 1862.77 1787.64 91.38 o 6 3 0 165.29 270.40 61.91 o 7 3 0 1552.56 1425.86 101.07 o 8 3 0 907.92 1010.37 95.85 o 9 3 0 420.04 432.64 91.38 o 10 3 0 321.77 374.09 77.20 o 11 3 0 244.75 224.53 87.27 o 12 3 0 3.61 -88.77 88.77 o 0 4 0 3642.99 3540.59 100.70 o 1 4 0 1478.90 1434.06 67.88 o 2 4 0 221.93 302.48 42.52 o 3 4 0 592.68 697.08 53.71 o 4 4 0 1542.55 1581.76 82.80 o 5 4 0 565.05 513.58 68.25 o 6 4 0 1344.51 1436.67 93.24 o 7 4 0 769.51 753.77 83.54 o 8 4 0 2693.48 2624.20 147.32 o 9 4 0 405.96 475.53 89.89 o 10 4 0 62.78 60.05 85.41 o 11 4 0 112.86 48.86 83.54 o 1 5 0 4948.41 4983.60 133.15 o 2 5 0 1077.13 921.23 64.52 o 3 5 0 218.60 286.07 51.84 o 4 5 0 2465.99 2418.70 107.41 o 5 5 0 0.25 -6.34 64.52 o 6 5 0 1497.87 1425.11 94.73 o 7 5 0 396.17 458.01 85.78 o 8 5 0 3130.40 3062.82 155.90 o 9 5 0 90.90 136.51 77.95 o 10 5 0 79.62 -39.91 88.39 o 11 5 0 379.27 471.80 101.45 o 0 6 0 6859.03 7219.17 200.66 o 1 6 0 757.80 757.13 64.15 o 2 6 0 72.71 113.38 50.72 o 3 6 0 39.80 93.99 52.22 o 4 6 0 2455.37 2468.30 120.10 o 5 6 0 503.20 484.49 79.07 o 6 6 0 199.52 154.78 79.07 o 7 6 0 291.67 312.17 81.68 o 8 6 0 309.71 342.01 76.46 o 9 6 0 190.72 43.26 78.70 o 10 6 0 144.31 -41.77 92.50 o 11 6 0 17.83 99.58 85.41 o 1 7 0 241.71 272.27 59.30 o 2 7 0 914.33 964.87 79.44 o 3 7 0 331.44 349.47 67.88 o 4 7 0 57.25 192.45 67.51 o 5 7 0 151.49 245.04 78.70 o 6 7 0 207.42 170.07 82.43 o 7 7 0 199.93 309.56 70.86 o 8 7 0 126.08 135.39 76.83 o 9 7 0 233.55 377.82 85.41 o 10 7 0 319.62 240.94 96.23 o 0 8 0 4927.16 4966.45 155.90 o 1 8 0 67.54 -66.02 66.02 o 2 8 0 1686.06 1599.29 99.58 o 3 8 0 270.68 347.23 79.07 o 4 8 0 132.16 217.44 80.19 o 5 8 0 29.18 -17.16 77.95 o 6 8 0 50.14 116.37 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