#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011926.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_2011926_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 18 _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 15.6000 _cell_length_b 20.7640 _cell_length_c 5.8260 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file av1070Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' josch16 in P2(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.35 _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' '-x+1/2, y+1/2, -z' 'x+1/2, -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 2 0 0 4435.22 5006.58 56.71 o 4 0 0 17650.39 18679.19 163.69 o 6 0 0 20399.39 23059.64 266.68 o 8 0 0 22617.42 25057.32 138.10 o 10 0 0 3979.40 3958.08 182.14 o 12 0 0 2398.07 2379.39 43.79 o 14 0 0 3176.15 3144.68 54.81 o 16 0 0 108.52 118.66 11.56 o 18 0 0 2211.49 2287.19 83.86 o 20 0 0 35.99 63.62 34.39 o 2 1 0 2931.91 3233.43 24.45 o 3 1 0 860.38 909.56 29.28 o 4 1 0 1509.28 1612.39 25.61 o 5 1 0 368.20 412.16 10.82 o 6 1 0 21.35 11.77 4.92 o 7 1 0 818.53 987.80 28.08 o 8 1 0 656.95 695.13 18.03 o 9 1 0 712.67 665.43 15.56 o 10 1 0 878.81 802.41 18.07 o 11 1 0 1138.43 1106.33 31.71 o 12 1 0 6.84 -4.39 7.65 o 13 1 0 151.23 140.46 10.91 o 14 1 0 808.43 795.31 22.60 o 15 1 0 76.94 84.00 10.75 o 16 1 0 84.95 82.90 11.20 o 17 1 0 601.99 578.15 20.97 o 18 1 0 590.23 685.95 30.63 o 19 1 0 13.59 23.15 11.86 o 20 1 0 184.06 181.82 15.84 o 21 1 0 116.59 167.41 14.65 o 0 2 0 1827.12 782.69 420.69 o 1 2 0 3202.70 3371.02 22.93 o 2 2 0 10.05 21.61 3.15 o 3 2 0 3688.16 3717.19 32.66 o 4 2 0 1915.39 2075.30 27.89 o 5 2 0 826.90 1028.47 17.91 o 6 2 0 552.98 597.73 13.46 o 7 2 0 2907.48 3252.88 44.93 o 8 2 0 86.28 81.79 12.26 o 9 2 0 18.65 24.35 5.72 o 10 2 0 16.18 22.87 6.46 o 11 2 0 158.35 149.95 10.15 o 12 2 0 0.98 1.26 8.84 o 13 2 0 160.58 149.02 10.91 o 14 2 0 29.54 21.69 8.28 o 15 2 0 7.71 10.89 10.18 o 16 2 0 166.21 155.46 13.27 o 17 2 0 446.76 436.59 18.86 o 18 2 0 7.31 17.35 10.67 o 19 2 0 255.98 282.46 39.95 o 20 2 0 7.46 19.02 10.55 o 21 2 0 50.41 60.41 13.86 o 1 3 0 287.63 337.70 11.42 o 2 3 0 6961.87 7469.39 44.57 o 3 3 0 2775.38 2881.09 69.54 o 4 3 0 5625.03 6278.85 118.72 o 5 3 0 6.57 7.40 4.09 o 6 3 0 6389.68 6228.11 219.38 o 7 3 0 28.54 36.26 5.57 o 8 3 0 2437.52 2474.99 59.60 o 9 3 0 48.55 57.57 13.43 o 10 3 0 540.09 602.01 16.17 o 11 3 0 149.48 137.47 10.00 o 12 3 0 649.39 684.15 19.36 o 13 3 0 24.30 1.80 15.69 o 14 3 0 17.55 14.68 8.38 o 15 3 0 13.75 7.05 15.94 o 16 3 0 881.16 904.11 26.78 o 17 3 0 67.35 62.39 12.62 o 18 3 0 0.54 -7.88 11.71 o 19 3 0 2.02 -9.69 11.15 o 20 3 0 8.71 -4.70 16.77 o 21 3 0 4.31 31.44 29.72 o 1 4 0 475.17 432.41 8.96 o 2 4 0 1564.28 1506.24 26.61 o 3 4 0 60.35 72.79 5.00 o 4 4 0 6290.69 6720.00 53.68 o 5 4 0 2899.74 3259.94 40.36 o 6 4 0 1132.07 1254.98 22.39 o 7 4 0 1875.09 2010.42 78.42 o 8 4 0 493.70 420.78 15.20 o 9 4 0 8.93 18.84 6.10 o 10 4 0 38.10 44.12 7.56 o 11 4 0 2349.42 2448.45 42.32 o 12 4 0 2889.16 2821.81 47.97 o 13 4 0 33.03 30.28 8.79 o 14 4 0 90.93 85.72 9.27 o 15 4 0 135.98 142.63 12.12 o 16 4 0 810.50 826.72 26.53 o 17 4 0 0.83 9.70 9.82 o 18 4 0 207.08 207.14 27.77 o 19 4 0 403.51 423.99 21.30 o 20 4 0 575.72 598.50 25.07 o 21 4 0 0.41 -12.42 12.42 o 1 5 0 27297.49 27071.14 125.74 o 2 5 0 1065.83 1146.63 17.29 o 3 5 0 6364.54 6658.13 52.54 o 4 5 0 823.49 872.08 17.02 o 5 5 0 11837.28 12462.98 190.48 o 6 5 0 598.52 643.95 14.93 o 7 5 0 6093.83 6716.17 68.68 o 8 5 0 57.62 78.16 19.67 o 9 5 0 2644.00 2845.36 41.12 o 10 5 0 233.07 227.31 10.66 o 11 5 0 1700.82 1675.45 30.94 o 12 5 0 0.12 -0.89 8.25 o 13 5 0 2053.87 2182.85 38.97 o 14 5 0 29.29 25.71 9.56 o 15 5 0 1276.71 1190.90 47.59 o 16 5 0 4.49 8.51 9.53 o 17 5 0 64.90 64.12 24.39 o 18 5 0 71.75 49.86 12.62 o 19 5 0 110.75 121.72 13.37 o 20 5 0 0.12 -5.94 12.44 o 21 5 0 35.24 42.64 13.36 o 2 6 0 359.61 385.71 10.36 o 3 6 0 576.77 544.24 12.07 o 4 6 0 3.56 -5.27 8.99 o 5 6 0 428.57 439.14 11.05 o 6 6 0 2389.38 2575.54 110.51 o 7 6 0 9150.92 10097.40 114.37 o 8 6 0 569.12 619.15 24.03 o 9 6 0 53.06 74.67 7.88 o 10 6 0 40.78 45.12 7.94 o 11 6 0 320.99 337.69 13.71 o 12 6 0 191.43 176.93 11.76 o 13 6 0 33.70 38.89 9.36 o 14 6 0 299.88 281.29 44.40 o 15 6 0 104.16 123.76 11.24 o 16 6 0 4.44 2.94 9.77 o 17 6 0 331.31 369.77 25.96 o 18 6 0 9.09 -3.21 11.25 o 19 6 0 40.75 42.25 11.71 o 20 6 0 33.35 25.91 12.84 o 21 6 0 57.00 75.21 12.99 o 1 7 0 936.50 984.91 24.72 o 2 7 0 1119.15 1141.17 38.61 o 3 7 0 281.43 311.15 16.26 o 4 7 0 11.33 21.78 10.77 o 5 7 0 337.95 355.81 10.75 o 6 7 0 20.49 50.39 6.06 o 7 7 0 48.03 56.10 6.58 o 8 7 0 10.34 5.67 7.27 o 9 7 0 0.53 -2.32 7.08 o 10 7 0 1417.17 1286.78 27.04 o 11 7 0 41.25 28.03 9.38 o 12 7 0 0.05 15.96 8.05 o 13 7 0 232.74 210.06 32.63 o 14 7 0 654.10 630.81 20.89 o 15 7 0 1.18 2.52 9.43 o 16 7 0 417.13 387.41 17.69 o 17 7 0 2.01 -4.24 10.44 o 18 7 0 807.79 846.02 35.61 o 19 7 0 36.76 14.88 21.23 o 20 7 0 334.37 330.36 25.48 o 21 7 0 85.87 72.36 14.01 o 0 8 0 14004.20 13648.55 114.93 o 1 8 0 3176.77 2886.02 38.88 o 2 8 0 160.12 178.89 7.20 o 3 8 0 670.52 572.08 13.80 o 4 8 0 1146.93 1015.78 18.23 o 5 8 0 4.04 -1.90 5.97 o 6 8 0 1271.38 1190.63 22.02 o 7 8 0 2104.10 2049.85 73.31 o 8 8 0 2856.53 2867.59 54.26 o 9 8 0 69.10 72.62 7.85 o 10 8 0 1366.33 1402.19 46.95 o 11 8 0 1209.22 1190.12 33.56 o 12 8 0 497.58 466.58 30.67 o 13 8 0 11.91 17.36 8.40 o 14 8 0 15.33 16.66 8.05 o 15 8 0 97.68 86.89 11.70 o 16 8 0 60.64 34.73 11.52 o 17 8 0 454.31 460.72 20.44 o 18 8 0 202.35 188.75 15.58 o 19 8 0 0.65 -6.24 24.17 o 20 8 0 2.80 39.26 10.35 o 21 8 0 2.03 -2.20 20.76 o 1 9 0 1481.60 1505.48 26.66 o 2 9 0 1975.61 1842.17 27.78 o 3 9 0 119.93 139.92 7.06 o 4 9 0 11.54 20.13 5.02 o 5 9 0 125.30 114.05 7.36 o 6 9 0 315.52 297.58 11.31 o 7 9 0 563.70 585.35 15.68 o 8 9 0 80.86 64.03 10.14 o 9 9 0 37.65 53.61 8.06 o 10 9 0 254.46 237.46 12.47 o 11 9 0 745.26 682.41 24.76 o 12 9 0 0.08 -3.49 8.89 o 13 9 0 377.11 369.02 18.96 o 14 9 0 10.94 11.31 9.45 o 15 9 0 612.18 645.44 22.23 o 16 9 0 9.67 24.52 13.57 o 17 9 0 50.38 42.82 11.47 o 18 9 0 2.95 20.49 11.04 o 19 9 0 27.86 35.48 12.56 o 20 9 0 17.38 18.72 12.77 o 0 10 0 501.99 505.56 12.36 o 1 10 0 38.81 32.72 6.27 o 2 10 0 100.71 118.27 12.85 o 3 10 0 1186.13 1136.32 20.93 o 4 10 0 833.47 879.06 40.12 o 5 10 0 550.79 558.50 14.57 o 6 10 0 5.66 3.36 14.19 o 7 10 0 94.55 103.79 9.18 o 8 10 0 691.39 701.12 17.82 o 9 10 0 33.91 54.24 8.87 o 10 10 0 369.90 334.14 30.45 o 11 10 0 1.00 -1.56 8.75 o 12 10 0 1782.50 1757.55 47.05 o 13 10 0 424.88 386.81 33.55 o 14 10 0 430.94 422.81 16.85 o 15 10 0 1.74 -2.10 12.42 o 16 10 0 362.21 375.11 34.96 o 17 10 0 8.03 5.87 13.73 o 18 10 0 183.70 219.66 36.67 o 19 10 0 29.71 16.30 13.44 o 20 10 0 186.90 191.93 17.54 o 1 11 0 1372.31 1417.08 34.19 o 2 11 0 16164.27 16350.19 268.59 o 3 11 0 1485.18 1521.17 31.45 o 4 11 0 1847.11 1755.75 76.61 o 5 11 0 1040.87 975.39 56.26 o 6 11 0 14421.56 14677.27 119.40 o 7 11 0 442.47 400.48 14.35 o 8 11 0 1099.98 1000.02 23.36 o 9 11 0 1392.25 1438.36 30.08 o 10 11 0 603.66 594.38 19.48 o 11 11 0 39.85 42.64 9.76 o 12 11 0 2406.29 2402.81 95.40 o 13 11 0 1094.08 1057.85 27.84 o 14 11 0 136.05 151.43 13.46 o 15 11 0 318.09 314.45 16.86 o 16 11 0 1489.57 1426.44 44.17 o 17 11 0 2.19 -10.08 11.34 o 18 11 0 14.53 14.09 17.99 o 19 11 0 0.20 -19.28 27.93 o 20 11 0 273.63 226.99 53.87 o 0 12 0 117.88 118.54 12.53 o 1 12 0 1050.66 1108.70 22.31 o 2 12 0 920.32 848.58 22.56 o 3 12 0 835.95 874.29 18.45 o 4 12 0 878.56 854.53 19.46 o 5 12 0 2004.55 1923.22 49.88 o 6 12 0 62.95 55.02 9.32 o 7 12 0 55.27 66.53 14.79 o 8 12 0 13.12 11.85 7.62 o 9 12 0 22.42 21.70 8.68 o 10 12 0 0.07 -7.21 8.72 o 11 12 0 1518.52 1494.95 68.15 o 12 12 0 450.14 459.64 17.82 o 13 12 0 39.70 72.12 11.62 o 14 12 0 288.68 305.28 15.79 o 15 12 0 335.79 352.67 17.85 o 16 12 0 58.54 64.48 12.81 o 17 12 0 5.49 22.85 9.64 o 18 12 0 0.51 -13.21 13.21 o 19 12 0 331.52 321.97 20.70 o 20 12 0 80.37 92.98 14.09 o 1 13 0 347.46 296.50 19.24 o 2 13 0 168.83 131.51 8.96 o 3 13 0 317.00 275.88 11.23 o 4 13 0 34.36 40.00 8.09 o 5 13 0 2290.11 2263.84 39.99 o 6 13 0 160.12 168.82 10.94 o 7 13 0 549.47 595.47 18.07 o 8 13 0 12.12 10.06 8.44 o 9 13 0 495.74 505.53 17.35 o 10 13 0 54.83 53.87 9.65 o 11 13 0 70.09 76.67 19.74 o 12 13 0 8.76 0.56 15.91 o 13 13 0 147.97 176.57 13.14 o 14 13 0 3.50 7.25 10.05 o 15 13 0 1.01 3.14 9.90 o 16 13 0 38.81 19.18 11.75 o 17 13 0 6.59 15.85 10.81 o 18 13 0 24.50 28.80 12.08 o 19 13 0 1.74 18.63 11.17 o 0 14 0 6677.65 6465.23 261.11 o 1 14 0 0.50 -2.89 10.46 o 2 14 0 597.50 594.28 19.37 o 3 14 0 652.34 628.80 25.46 o 4 14 0 931.13 880.50 20.35 o 5 14 0 76.85 75.67 9.86 o 6 14 0 573.47 566.12 17.08 o 7 14 0 44.15 55.33 11.76 o 8 14 0 955.76 911.32 23.20 o 9 14 0 46.95 33.73 9.74 o 10 14 0 700.64 699.84 26.92 o 11 14 0 10.06 13.09 9.13 o 12 14 0 297.10 294.33 17.90 o 13 14 0 30.58 30.23 11.07 o 14 14 0 106.66 110.01 12.72 o 15 14 0 30.61 26.63 12.91 o 16 14 0 205.90 155.01 15.79 o 17 14 0 51.64 44.71 12.73 o 18 14 0 125.51 101.97 17.65 o 19 14 0 11.14 -5.47 14.19 o 1 15 0 19.49 3.62 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787.19 824.45 22.89 o 2 19 0 68.68 85.92 20.54 o 3 19 0 678.49 635.26 19.70 o 4 19 0 20.26 7.33 9.30 o 5 19 0 1640.44 1593.14 84.25 o 6 19 0 387.60 381.54 16.28 o 7 19 0 302.95 318.78 23.39 o 8 19 0 46.66 59.02 28.29 o 9 19 0 252.12 239.79 17.87 o 10 19 0 143.78 157.71 19.64 o 11 19 0 9.30 0.84 10.33 o 12 19 0 19.36 26.29 11.19 o 13 19 0 326.29 324.77 18.73 o 14 19 0 49.98 62.16 12.97 o 15 19 0 0.03 -12.26 12.26 o 16 19 0 30.93 37.22 13.69 o 0 20 0 174.11 184.44 12.07 o 1 20 0 233.31 232.01 19.68 o 2 20 0 12.61 6.25 14.01 o 3 20 0 387.01 382.36 16.31 o 4 20 0 22.05 30.70 11.53 o 5 20 0 72.61 74.79 11.87 o 6 20 0 16.52 21.56 9.53 o 7 20 0 0.06 11.88 9.00 o 8 20 0 66.60 53.16 11.75 o 9 20 0 107.61 101.11 23.11 o 10 20 0 2.60 4.18 9.99 o 11 20 0 17.91 -7.15 11.54 o 12 20 0 13.71 12.83 10.31 o 13 20 0 58.25 54.55 13.50 o 14 20 0 0.35 18.31 12.13 o 15 20 0 187.77 160.44 26.69 o 16 20 0 67.80 48.70 18.72 o 1 21 0 2.08 -5.22 10.43 o 2 21 0 210.11 203.26 19.39 o 3 21 0 52.85 38.91 11.98 o 4 21 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