#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/40/2004054.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_2004054_Fobs loop_ _publ_author_name 'Dupont, L.' 'Pirotte, B.' 'de Tullio, P.' 'Masereel, B.' 'Delarge, J.' _publ_section_title ; 3-Methyl-4H-pyrido[2,3-e]-1,2,4-thiadiazine 1,1-Dioxide ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2064 _journal_page_last 2066 _journal_volume 51 _journal_year 1995 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 816.00 _[local]_cod_data_source_file pa1157sup2.hkl _[local]_cod_data_source_block c7h7n3-3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' C7 H7 N3 O2 S (C 2/c)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 423.28 _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 0 314.05 192.80 3.73 o 4 0 0 83.59 124.55 3.78 o 6 0 0 102.82 133.90 3.93 o 8 0 0 384.83 429.19 10.89 o 10 0 0 100.05 105.41 3.75 o 1 1 0 1632.85 1526.28 7.93 o 3 1 0 1993.94 1820.32 12.35 o 5 1 0 42.20 42.41 2.08 o 7 1 0 84.78 63.31 2.57 o 9 1 0 153.76 145.99 4.89 o 11 1 0 0.41 0.42 5.10 o 0 2 0 10605.08 11031.79 49.45 o 2 2 0 41126.49 43958.59 126.47 o 4 2 0 5776.19 5853.67 28.70 o 6 2 0 293.83 359.11 8.73 o 8 2 0 2720.37 2823.40 28.00 o 10 2 0 22.37 31.82 2.94 o 1 3 0 660.47 600.06 7.53 o 3 3 0 3150.69 3176.81 19.69 o 5 3 0 772.82 830.91 11.74 o 7 3 0 185.80 171.11 5.09 o 9 3 0 2038.48 1957.94 25.08 o 11 3 0 396.34 354.15 10.09 o 0 4 0 13043.44 12401.69 65.44 o 2 4 0 18850.43 19549.42 67.30 o 4 4 0 1608.26 1556.40 15.77 o 6 4 0 230.63 279.57 8.67 o 8 4 0 1326.77 1462.61 21.65 o 10 4 0 157.42 182.71 5.82 o 1 5 0 405.87 478.71 8.62 o 3 5 0 438.78 491.96 9.70 o 5 5 0 479.39 455.60 10.53 o 7 5 0 226.88 261.23 7.48 o 9 5 0 354.95 348.98 11.34 o 0 6 0 7725.95 7478.66 57.27 o 2 6 0 8513.04 8802.07 45.87 o 4 6 0 3009.28 3197.63 27.98 o 6 6 0 4355.59 4466.01 36.99 o 8 6 0 38.85 12.72 8.47 o 1 7 0 612.50 675.41 12.80 o 3 7 0 189.87 168.01 5.50 o 5 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427.50 16.73 o -10 6 1 30.41 21.56 4.73 o -8 6 1 436.85 474.09 20.09 o -6 6 1 244.94 220.28 9.56 o -4 6 1 534.56 517.22 15.86 o -2 6 1 1117.23 1223.08 21.76 o 0 6 1 766.97 772.49 17.06 o 2 6 1 452.50 489.76 14.63 o 4 6 1 85.88 101.01 5.38 o 6 6 1 1752.86 1840.14 34.12 o 8 6 1 34.63 32.89 4.19 o -9 7 1 236.72 218.64 8.73 o -7 7 1 173.91 126.21 7.05 o -5 7 1 826.12 803.08 21.87 o -3 7 1 1739.92 1696.50 29.36 o -1 7 1 584.93 616.80 17.38 o 1 7 1 2662.40 2686.49 36.62 o 3 7 1 2856.46 2891.60 39.29 o 5 7 1 3428.74 3474.21 46.90 o 7 7 1 231.65 198.69 9.96 o -8 8 1 108.29 121.00 6.13 o -6 8 1 393.11 392.06 16.60 o -4 8 1 41.27 38.96 3.86 o -2 8 1 164.01 167.62 7.80 o 0 8 1 511.24 491.43 16.95 o 2 8 1 3041.08 3017.53 42.56 o 4 8 1 225.48 219.11 8.60 o 6 8 1 309.33 285.60 10.54 o -7 9 1 260.21 275.41 10.00 o -5 9 1 321.57 412.38 18.27 o -3 9 1 4139.25 3979.93 51.78 o -1 9 1 901.91 886.83 24.83 o 1 9 1 2557.24 2447.56 40.35 o 3 9 1 87.96 92.73 4.98 o 5 9 1 1114.79 1171.00 27.71 o -4 10 1 224.15 214.09 9.09 o -2 10 1 32.98 30.52 4.15 o 0 10 1 181.42 155.55 6.80 o 2 10 1 30.48 17.42 4.44 o 4 10 1 316.31 294.66 13.96 o -1 11 1 169.57 161.38 7.59 o 1 11 1 90.24 85.52 5.07 o -12 0 2 185.44 212.99 8.48 o -10 0 2 1760.73 1892.09 34.91 o -8 0 2 207.32 244.28 11.21 o -6 0 2 361.84 326.08 10.32 o -4 0 2 21627.20 19683.04 88.39 o -2 0 2 12903.29 12314.74 53.04 o 0 0 2 4169.10 3865.72 21.60 o 2 0 2 5628.49 4849.65 31.53 o 4 0 2 1589.78 1507.65 20.54 o 6 0 2 663.92 634.23 17.03 o 8 0 2 2447.29 2440.60 38.99 o 10 0 2 120.68 124.92 5.39 o -11 1 2 785.75 719.05 23.04 o -9 1 2 581.11 570.85 17.80 o -7 1 2 1674.86 1834.80 26.63 o -5 1 2 4155.88 4310.22 34.23 o -3 1 2 303.30 319.53 7.66 o -1 1 2 8.08 6.84 5.38 o 1 1 2 913.82 955.26 11.57 o 3 1 2 5617.51 5787.11 39.13 o 5 1 2 1984.40 2127.77 27.30 o 7 1 2 443.46 393.03 15.95 o 9 1 2 744.22 693.73 22.00 o -12 2 2 114.44 142.31 7.35 o -10 2 2 30.16 38.09 4.08 o -8 2 2 1309.78 1231.95 25.22 o -6 2 2 1.21 3.33 8.56 o -4 2 2 12993.40 12517.66 65.59 o 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386.09 375.41 12.73 o 5 5 2 612.19 591.76 17.98 o 7 5 2 14.01 15.84 10.96 o 9 5 2 59.60 46.59 4.53 o -10 6 2 445.10 501.72 17.56 o -8 6 2 223.59 226.58 9.97 o -6 6 2 151.98 215.86 8.41 o -4 6 2 1363.89 1329.99 25.05 o -2 6 2 6104.87 5947.23 51.20 o 0 6 2 4436.66 4282.89 42.43 o 2 6 2 6.89 8.81 3.24 o 4 6 2 672.89 692.46 19.40 o 6 6 2 871.01 935.28 24.93 o 8 6 2 614.88 661.84 21.42 o -9 7 2 0.43 8.77 6.58 o -7 7 2 461.25 555.09 19.73 o -5 7 2 176.07 172.54 7.83 o -3 7 2 24.73 14.51 10.89 o -1 7 2 108.69 103.80 5.79 o 1 7 2 254.21 282.09 12.82 o 3 7 2 22.00 24.31 3.67 o 5 7 2 875.35 1002.70 25.74 o 7 7 2 0.01 8.22 9.13 o -8 8 2 306.86 348.32 15.35 o -6 8 2 969.64 1035.95 27.04 o -4 8 2 69.28 67.67 4.68 o -2 8 2 5210.52 5231.50 57.16 o 0 8 2 3872.24 3922.70 48.90 o 2 8 2 1266.39 1308.87 28.08 o 4 8 2 24.34 20.56 3.19 o 6 8 2 791.74 838.90 23.00 o -7 9 2 226.02 196.37 8.68 o -5 9 2 124.92 99.00 4.85 o -3 9 2 465.95 479.79 18.43 o -1 9 2 30.32 33.41 4.12 o 1 9 2 986.90 962.53 27.10 o 3 9 2 339.09 320.92 14.83 o 5 9 2 137.73 119.46 6.31 o -4 10 2 195.00 268.16 13.83 o -2 10 2 2194.12 2048.63 37.28 o 0 10 2 1714.20 1546.16 31.55 o 2 10 2 22.70 16.17 8.73 o 4 10 2 477.09 496.20 17.19 o -1 11 2 8.51 14.28 7.71 o 1 11 2 5.13 5.40 10.81 o -11 1 3 492.70 527.66 19.47 o -9 1 3 637.36 661.65 19.65 o -7 1 3 293.42 217.26 9.41 o -5 1 3 6874.29 6362.66 43.48 o -3 1 3 4917.18 4735.07 30.21 o -1 1 3 30386.58 32331.97 145.64 o 1 1 3 3537.06 3090.16 24.53 o 3 1 3 19.17 6.62 7.36 o 5 1 3 0.21 3.53 9.42 o 7 1 3 2844.20 2856.74 41.71 o 9 1 3 952.79 951.83 24.07 o -12 2 3 676.89 668.72 20.55 o -10 2 3 2084.36 1999.46 37.00 o -8 2 3 108.89 115.83 5.82 o -6 2 3 480.09 477.18 12.92 o -4 2 3 1241.78 1234.43 16.42 o -2 2 3 445.97 393.46 8.88 o 0 2 3 34.91 47.97 2.77 o 2 2 3 240.15 284.10 8.57 o 4 2 3 1037.85 1190.44 20.60 o 6 2 3 407.95 419.48 15.67 o 8 2 3 500.56 504.76 18.35 o -11 3 3 501.60 459.89 18.14 o -9 3 3 145.65 159.58 8.14 o -7 3 3 588.90 539.88 16.36 o -5 3 3 4022.78 3857.20 35.39 o 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