#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:51:54 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180923 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/03/2200360.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_2200360_Fobs loop_ _publ_author_name 'Djerrari, B.' 'Essassi, E. M.' 'Fifani, J.' 'Pierrot, M.' _publ_section_title ; 3-Methyl-4-(7-methylthiazolo[3,2-a]pyrimidin-5-yl)-2-phenyl-1H-pyrazol-5-one dihydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o500 _journal_page_last o501 _journal_volume 57 _journal_year 2001 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cod_data_source_file wn6017Isup2.hkl _cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma 0 0 6 351.2 396.6 9.7 0 0 8 2035.4 2110.0 52.9 0 0 10 1591.1 1643.8 40.0 0 0 12 294.0 308.6 7.3 0 0 14 499.7 538.7 12.7 0 0 18 60.9 66.1 2.5 0 1 5 1780.2 1777.3 51.1 0 1 6 2166.8 2212.0 42.3 0 1 7 885.6 826.0 16.6 0 1 8 62.6 50.6 1.3 0 1 9 1089.7 1022.6 19.1 0 1 10 1168.1 1157.3 21.5 0 1 11 3.0 6.8 0.9 0 1 12 154.1 148.9 2.8 0 1 13 52.2 39.8 1.4 0 1 14 159.7 160.2 3.2 0 1 16 232.8 263.5 4.6 0 1 17 13.4 11.5 0.9 0 1 18 1.8 12.4 0.8 0 2 0 319.3 291.2 15.2 0 2 1 1025.8 1128.1 25.3 0 2 2 476.8 505.4 9.4 0 2 3 2319.9 2349.7 99.5 0 2 5 448.5 376.7 9.3 0 2 7 21.1 10.1 0.7 0 2 8 1953.3 1872.4 37.0 0 2 10 8.2 3.7 0.7 0 2 11 84.9 101.0 1.7 0 2 12 412.4 442.4 7.2 0 2 13 65.0 57.7 1.7 0 2 14 147.1 176.2 3.0 0 2 15 16.8 15.7 0.9 0 2 16 86.0 79.6 2.0 0 2 17 40.1 43.2 1.4 0 2 18 6.4 7.8 1.0 0 3 1 485.9 515.8 9.9 0 3 2 78.3 98.6 1.6 0 3 3 2.5 1.6 0.3 0 3 4 1969.4 1975.9 39.6 0 3 5 881.4 806.6 17.8 0 3 6 69.7 56.9 1.4 0 3 7 3.7 2.1 0.5 0 3 8 13.3 5.1 1.0 0 3 9 444.7 482.9 8.0 0 3 10 176.7 218.5 3.3 0 3 11 2.1 2.0 0.5 0 3 12 122.6 124.0 2.4 0 3 14 22.4 23.0 0.9 0 3 15 1.5 0.1 0.7 0 3 16 89.7 87.4 2.3 0 3 17 79.8 73.9 2.3 0 3 18 440.3 464.5 8.7 0 4 1 279.6 245.0 6.0 0 4 2 56.1 68.2 1.2 0 4 3 74.3 80.3 1.5 0 4 4 495.6 464.9 9.1 0 4 5 5.0 1.3 0.4 0 4 6 30.4 45.3 0.8 0 4 7 154.4 166.6 3.4 0 4 8 1952.0 1820.4 44.3 0 4 10 771.0 786.5 13.6 0 4 11 244.1 258.8 4.6 0 4 12 73.0 76.1 1.6 0 4 13 332.7 310.3 6.3 0 4 14 494.7 476.7 9.3 0 4 15 295.9 286.2 5.7 0 4 16 12.6 13.0 1.0 0 4 17 30.1 35.6 1.2 0 4 18 18.7 18.6 1.5 0 5 1 344.5 323.4 6.4 0 5 2 199.5 189.2 3.9 0 5 3 170.8 175.9 3.2 0 5 4 1639.9 1608.6 30.0 0 5 5 24.6 37.9 0.8 0 5 6 799.3 742.6 15.0 0 5 7 959.9 951.0 17.8 0 5 8 23.1 25.9 0.8 0 5 11 5.9 6.6 0.6 0 5 12 518.6 504.1 9.7 0 5 13 22.8 32.2 1.1 0 5 14 40.8 47.4 1.4 0 5 15 274.5 268.6 5.6 0 5 16 18.4 16.0 1.3 0 5 17 21.7 27.1 1.4 0 6 0 549.5 402.5 17.3 0 6 2 398.1 346.8 7.9 0 6 3 1925.0 1928.9 36.0 0 6 4 2.1 1.0 0.6 0 6 6 1.6 7.4 0.4 0 6 7 280.0 261.8 5.1 0 6 8 144.6 115.2 2.7 0 6 9 1204.7 1213.0 21.4 0 6 10 36.9 26.5 1.3 0 6 11 422.7 407.9 7.6 0 6 12 100.0 113.9 2.1 0 6 14 102.9 110.1 2.4 0 6 15 24.1 29.3 1.1 0 6 16 55.7 66.5 1.6 0 6 17 8.6 37.0 3.0 0 7 1 157.5 152.2 2.8 0 7 2 485.0 513.7 9.7 0 7 3 1754.1 1681.9 32.3 0 7 4 429.3 363.0 7.6 0 7 5 3207.8 3080.5 116.5 0 7 7 612.2 588.8 10.7 0 7 8 72.5 62.3 2.0 0 7 9 355.7 359.2 6.7 0 7 10 188.1 184.4 3.6 0 7 11 106.3 92.0 2.6 0 7 12 124.8 134.7 2.9 0 7 13 2.6 2.9 0.6 0 7 14 23.4 19.4 1.1 0 7 15 62.7 78.4 1.7 0 7 16 45.1 45.1 2.2 0 8 3 111.7 103.5 2.2 0 8 4 262.5 296.2 4.8 0 8 5 176.8 188.7 3.4 0 8 6 380.7 395.1 6.6 0 8 7 242.8 277.9 4.8 0 8 8 48.6 30.8 1.5 0 8 9 140.6 159.7 2.9 0 8 10 118.9 99.9 2.6 0 8 11 5.3 0.9 0.9 0 8 12 5.1 2.0 0.8 0 8 13 3.5 0.1 0.8 0 8 14 55.8 58.8 1.7 0 8 15 111.1 102.8 3.2 0 9 1 638.1 666.8 11.2 0 9 2 295.9 332.4 5.2 0 9 4 663.8 617.5 11.8 0 9 5 401.5 477.8 7.2 0 9 6 300.1 298.3 5.7 0 9 7 141.7 104.4 2.9 0 9 8 221.2 220.2 4.1 0 9 9 66.3 38.7 2.2 0 9 10 13.6 15.1 1.2 0 9 11 164.7 162.6 4.4 0 9 13 15.2 24.3 1.1 0 9 14 66.6 80.1 3.0 0 10 0 458.9 476.9 11.1 0 10 1 295.9 252.0 5.6 0 10 2 14.8 12.2 0.9 0 10 3 1052.9 991.8 18.6 0 10 4 326.4 329.4 6.3 0 10 5 204.1 224.5 3.9 0 10 6 2.8 0.4 1.2 0 10 7 205.1 221.6 4.4 0 10 8 174.5 201.0 3.6 0 10 9 8.6 6.8 0.9 0 10 10 5.4 1.7 0.8 0 10 11 330.5 300.1 7.7 0 10 12 14.6 25.9 1.1 0 11 1 630.5 609.1 13.4 0 11 2 76.0 61.0 3.3 0 11 3 1500.3 1431.5 30.8 0 11 4 9.0 14.2 1.0 0 11 6 33.7 39.8 1.5 0 11 8 13.2 11.1 0.9 0 11 9 42.5 28.7 1.7 0 11 10 21.4 28.7 1.3 0 12 2 3.7 0.5 0.8 0 12 4 9.0 21.6 0.9 0 12 5 5.9 4.8 1.0 0 12 6 219.5 232.5 5.1 0 12 7 82.6 73.3 2.2 0 12 8 30.9 40.2 1.7 0 13 1 43.1 38.6 1.6 0 13 2 16.8 12.8 1.1 0 13 3 3.7 0.0 0.9 0 13 4 4.9 0.5 1.4 1 0 7 399.1 458.6 9.0 1 0 8 282.1 211.6 5.4 1 0 9 1683.4 1558.6 35.2 1 0 10 519.7 478.5 9.0 1 0 11 195.6 178.2 3.7 1 0 12 117.0 95.6 2.3 1 0 13 43.2 51.5 1.2 1 0 14 567.6 534.4 10.4 1 0 15 25.4 24.8 1.0 1 0 16 99.6 104.9 2.2 1 0 19 4.0 7.3 1.2 1 1 2 1294.4 1453.5 59.9 1 1 5 2897.6 2948.5 116.9 1 1 6 232.0 243.2 3.3 1 1 7 557.7 535.0 7.4 1 1 8 339.8 343.7 4.6 1 1 9 423.7 411.6 5.5 1 1 10 1102.1 1192.8 13.9 1 1 11 106.9 94.3 1.5 1 1 12 199.3 222.3 2.7 1 1 13 1015.1 993.4 13.4 1 1 14 204.9 207.5 2.9 1 1 15 1.0 0.3 0.5 1 1 16 244.7 229.0 3.4 1 1 17 5.7 4.2 0.5 1 1 18 27.5 30.4 0.9 1 1 19 19.0 55.4 1.9 1 2 1 1493.6 1651.2 35.4 1 2 2 1856.6 1870.2 79.0 1 2 5 286.3 280.8 4.1 1 2 6 780.5 843.1 10.9 1 2 7 529.0 500.8 7.3 1 2 9 1027.6 965.2 13.1 1 2 10 68.8 71.3 1.0 1 2 11 35.3 37.2 0.7 1 2 12 174.7 166.7 2.3 1 2 13 14.7 14.5 0.5 1 2 14 81.5 85.9 1.4 1 2 15 39.1 35.7 0.9 1 2 16 205.3 211.3 3.0 1 2 17 29.4 32.0 0.8 1 2 18 152.3 183.1 2.5 1 3 0 2372.8 2352.9 91.0 1 3 1 2072.6 2117.4 33.3 1 3 2 1864.1 1989.4 26.3 1 3 3 519.6 505.9 6.9 1 3 4 1107.0 1156.1 15.5 1 3 5 55.5 45.8 0.9 1 3 6 872.3 831.6 11.9 1 3 7 972.6 1034.7 13.0 1 3 8 1722.4 1729.3 22.5 1 3 9 315.3 280.7 4.3 1 3 10 661.0 692.3 8.3 1 3 11 71.9 56.3 1.2 1 3 12 730.7 732.2 10.0 1 3 13 140.2 132.6 2.1 1 3 14 88.6 98.2 1.5 1 3 15 8.7 14.2 0.7 1 3 16 12.7 14.8 0.7 1 3 17 57.5 56.0 1.2 1 3 18 10.9 9.1 0.7 1 4 0 250.1 302.9 5.3 1 4 2 744.9 733.9 10.1 1 4 3 191.3 167.7 2.7 1 4 4 1753.2 1641.9 23.0 1 4 5 359.4 338.2 4.8 1 4 6 469.3 515.6 6.3 1 4 7 172.9 165.2 2.3 1 4 8 219.6 207.7 3.0 1 4 9 308.9 292.4 4.0 1 4 10 87.0 96.9 1.2 1 4 12 136.1 127.0 1.9 1 4 13 87.2 96.4 1.4 1 4 14 107.8 100.0 1.7 1 4 15 59.9 70.8 1.1 1 4 16 49.8 57.6 1.0 1 4 17 8.9 8.7 0.7 1 4 18 16.5 24.0 1.1 1 5 0 4240.0 4073.6 180.7 1 5 1 246.3 218.1 3.2 1 5 2 762.3 656.7 10.0 1 5 3 39.0 51.7 0.6 1 5 4 956.7 935.4 13.4 1 5 5 76.5 70.6 1.2 1 5 6 55.3 61.4 1.0 1 5 7 105.6 103.2 1.6 1 5 8 119.7 111.9 1.7 1 5 9 223.3 217.9 2.9 1 5 10 56.2 54.6 1.0 1 5 11 188.8 182.3 2.6 1 5 12 155.3 138.5 2.2 1 5 13 158.3 153.3 2.2 1 5 14 251.2 240.0 3.5 1 5 15 100.7 93.8 1.7 1 5 16 36.8 43.8 1.0 1 5 17 60.2 59.6 1.4 1 6 0 1.1 2.9 0.5 1 6 1 808.4 757.3 11.3 1 6 2 37.1 40.0 0.8 1 6 3 243.1 245.7 3.2 1 6 4 337.1 302.2 4.8 1 6 5 417.0 409.0 6.1 1 6 6 482.3 445.4 6.4 1 6 7 189.4 197.7 2.6 1 6 8 531.0 513.0 7.0 1 6 9 16.9 17.4 0.6 1 6 10 526.2 524.2 6.5 1 6 11 220.5 209.2 3.0 1 6 12 323.7 316.4 4.2 1 6 13 16.2 15.8 0.8 1 6 14 28.7 24.8 0.9 1 6 15 114.8 114.9 1.9 1 6 16 15.7 14.6 0.8 1 6 17 53.7 73.0 2.6 1 7 0 433.3 386.2 8.0 1 7 1 868.8 798.3 11.5 1 7 2 244.4 245.1 3.5 1 7 3 306.1 300.3 4.2 1 7 4 648.5 647.1 8.1 1 7 5 396.8 394.2 5.3 1 7 6 144.1 153.0 2.1 1 7 7 130.2 142.2 1.9 1 7 8 28.3 27.9 0.7 1 7 9 359.2 371.1 4.7 1 7 10 7.2 3.5 0.5 1 7 11 450.4 446.0 5.7 1 7 12 8.4 9.7 0.6 1 7 13 55.0 54.4 1.1 1 7 14 2.3 4.4 0.6 1 7 15 9.6 7.9 0.7 1 7 16 9.8 8.5 0.9 1 8 0 245.1 229.7 4.8 1 8 1 82.6 71.9 1.3 1 8 2 108.8 101.4 1.7 1 8 4 327.7 318.7 4.2 1 8 5 1528.6 1513.5 18.8 1 8 6 47.9 59.2 0.8 1 8 7 285.4 250.1 3.9 1 8 8 774.9 801.9 10.4 1 8 9 614.2 631.1 7.8 1 8 10 144.3 138.2 2.1 1 8 11 4.5 4.8 0.5 1 8 12 144.5 143.8 2.2 1 8 13 3.0 1.8 0.7 1 8 14 68.2 55.5 1.5 1 8 15 39.3 44.6 1.4 1 9 0 960.6 982.4 20.2 1 9 1 822.3 722.6 10.5 1 9 2 110.4 130.6 1.6 1 9 3 161.0 133.8 2.2 1 9 4 329.1 365.0 4.4 1 9 5 61.5 62.4 1.1 1 9 6 278.7 263.5 3.7 1 9 7 375.7 359.0 4.9 1 9 8 49.8 45.6 1.0 1 9 9 63.3 45.1 1.2 1 9 10 431.7 425.0 6.5 1 9 11 175.5 161.6 3.0 1 9 12 39.2 34.4 1.1 1 9 13 271.3 271.1 4.3 1 9 14 45.2 58.4 2.1 1 10 0 83.7 112.7 1.9 1 10 1 493.1 518.4 6.3 1 10 2 181.8 174.6 2.5 1 10 3 540.9 473.2 6.9 1 10 4 66.1 62.6 1.2 1 10 6 119.7 124.5 1.9 1 10 7 239.3 198.0 3.5 1 10 8 47.5 56.6 1.0 1 10 9 83.8 63.3 1.5 1 10 10 30.5 35.1 1.0 1 10 11 12.1 16.9 0.7 1 10 12 9.6 11.1 0.7 1 11 0 2.1 1.6 0.7 1 11 1 123.6 142.1 2.1 1 11 2 14.8 20.7 0.7 1 11 3 207.0 166.8 2.9 1 11 4 46.2 56.0 1.1 1 11 5 83.3 72.3 1.5 1 11 6 81.4 84.5 1.6 1 11 7 41.3 41.0 1.0 1 11 8 144.2 156.0 2.6 1 11 9 51.1 41.7 1.2 1 11 10 15.0 21.3 0.8 1 11 11 11.3 8.6 1.3 1 12 0 18.9 19.4 1.0 1 12 1 120.7 116.6 1.9 1 12 2 16.3 13.7 0.7 1 12 3 97.3 71.5 1.8 1 12 4 24.7 20.1 0.9 1 12 5 63.7 43.6 1.4 1 12 6 10.9 11.1 0.8 1 12 7 121.0 119.8 2.2 1 12 8 7.8 6.3 0.9 1 13 0 42.1 44.8 1.7 1 13 1 232.9 200.8 3.4 1 13 2 65.9 74.8 1.4 1 13 3 180.0 165.7 3.9 1 13 4 10.9 22.1 1.2 1 13 5 45.5 63.0 2.2 2 0 1 122.8 93.5 3.9 2 0 6 281.8 302.9 6.2 2 0 7 142.2 167.2 2.9 2 0 8 8.0 9.0 0.5 2 0 9 1026.4 976.2 18.4 2 0 10 1520.2 1491.5 31.7 2 0 12 186.7 245.8 3.6 2 0 13 2.4 7.8 0.6 2 0 15 155.6 128.2 3.2 2 0 16 43.5 47.1 1.2 2 0 17 250.1 250.7 5.3 2 0 18 3.2 3.5 1.3 2 1 0 0.6 0.3 0.1 2 1 5 2186.0 2186.5 44.9 2 1 6 1650.7 1664.0 24.6 2 1 8 377.6 410.2 4.9 2 1 9 815.3 805.8 10.7 2 1 10 691.5 661.7 8.8 2 1 11 165.5 181.1 2.3 2 1 12 140.6 138.7 1.9 2 1 13 118.2 128.7 1.7 2 1 14 94.3 97.3 1.5 2 1 15 136.0 116.6 2.0 2 1 16 117.0 128.9 1.8 2 1 17 41.7 38.5 1.0 2 1 18 165.5 179.1 2.6 2 2 0 424.4 429.9 9.1 2 2 1 120.3 130.9 1.8 2 2 2 629.7 724.8 8.8 2 2 3 2038.3 2158.6 61.5 2 2 4 210.5 186.3 3.1 2 2 5 203.5 237.3 2.9 2 2 6 797.7 766.0 10.9 2 2 8 853.7 830.7 16.3 2 2 9 1450.8 1471.3 19.5 2 2 10 128.7 127.6 1.8 2 2 11 185.8 165.1 2.5 2 2 12 391.2 374.2 5.3 2 2 13 31.2 34.4 0.7 2 2 14 131.2 145.0 1.9 2 2 15 94.9 98.1 1.5 2 2 16 110.7 112.4 1.8 2 2 17 107.5 110.9 2.0 2 2 18 10.3 15.2 0.7 2 3 0 1152.4 1196.3 23.3 2 3 1 1634.6 1678.4 22.5 2 3 2 448.8 459.8 6.2 2 3 3 1260.3 1267.9 16.7 2 3 4 546.0 477.8 7.1 2 3 5 13.2 11.1 0.4 2 3 6 346.8 283.4 4.7 2 3 7 803.4 807.9 10.7 2 3 8 524.6 499.5 6.8 2 3 9 604.4 598.7 8.1 2 3 10 539.8 522.0 6.9 2 3 11 13.5 17.8 0.5 2 3 12 98.6 95.8 1.5 2 3 13 125.2 133.6 2.0 2 3 14 205.7 203.7 3.0 2 3 15 26.6 33.7 0.8 2 3 16 133.5 139.7 2.2 2 3 17 6.8 8.4 0.6 2 3 18 37.3 42.9 1.2 2 4 0 574.1 518.4 12.2 2 4 1 1179.7 1217.2 17.6 2 4 2 1296.1 1289.0 17.5 2 4 3 856.2 916.0 12.0 2 4 4 215.9 215.9 2.9 2 4 5 27.2 22.9 0.5 2 4 6 1957.8 1846.5 26.3 2 4 7 271.0 292.8 3.5 2 4 8 24.3 26.3 0.6 2 4 9 52.8 45.1 0.9 2 4 10 183.5 196.7 2.4 2 4 11 197.4 217.1 2.7 2 4 12 82.8 76.1 1.3 2 4 13 176.3 180.1 2.5 2 4 14 114.8 122.9 1.9 2 4 15 120.4 130.8 2.2 2 4 16 142.5 147.6 2.3 2 4 17 9.8 12.0 0.7 2 4 18 25.1 48.2 1.4 2 5 0 197.4 186.2 3.9 2 5 1 539.2 432.0 7.5 2 5 2 1887.9 1788.0 25.7 2 5 3 1755.2 1805.0 23.5 2 5 4 103.9 90.9 1.4 2 5 5 793.7 776.2 10.7 2 5 6 581.9 567.2 7.5 2 5 7 276.1 280.7 3.6 2 5 8 255.6 238.3 3.4 2 5 9 42.3 49.4 0.8 2 5 10 162.6 147.8 2.3 2 5 11 71.5 81.9 1.2 2 5 12 252.6 243.0 3.3 2 5 13 181.2 180.7 2.7 2 5 14 205.9 201.4 3.1 2 5 15 36.7 41.2 0.9 2 5 16 62.6 63.1 1.3 2 5 17 93.5 118.0 1.8 2 6 0 250.0 222.0 4.9 2 6 1 3210.4 3106.6 87.4 2 6 2 289.7 288.6 3.8 2 6 3 68.8 73.5 1.1 2 6 4 147.5 147.4 2.0 2 6 5 371.5 325.8 5.1 2 6 6 65.5 58.3 1.1 2 6 7 65.5 83.3 1.0 2 6 8 139.4 124.0 1.9 2 6 9 554.0 545.9 7.3 2 6 10 29.7 26.7 0.8 2 6 11 297.1 304.0 3.8 2 6 12 19.3 16.5 0.6 2 6 13 150.1 149.1 2.4 2 6 14 28.0 27.2 0.8 2 6 15 3.7 3.6 0.6 2 6 16 15.0 21.5 0.7 2 7 0 621.3 599.0 11.8 2 7 1 27.0 32.5 0.6 2 7 2 111.5 86.6 1.6 2 7 3 585.1 542.2 7.5 2 7 4 526.4 430.9 6.6 2 7 5 1421.4 1307.8 18.9 2 7 7 266.3 257.1 3.8 2 7 8 53.9 47.3 1.0 2 7 9 52.9 62.8 1.0 2 7 10 30.5 43.5 0.8 2 7 11 113.6 100.3 1.8 2 7 12 156.8 168.2 2.3 2 7 13 134.2 136.6 2.1 2 7 14 31.3 23.0 1.0 2 7 15 27.3 31.4 0.8 2 7 16 19.9 18.2 1.0 2 8 0 20.5 32.8 0.8 2 8 1 770.2 734.9 9.9 2 8 3 8.6 8.1 0.4 2 8 4 528.9 518.7 7.0 2 8 5 59.7 67.1 1.0 2 8 6 311.3 281.3 4.0 2 8 7 189.8 209.3 2.6 2 8 8 314.8 302.8 4.5 2 8 9 29.7 37.7 0.8 2 8 10 540.5 499.9 7.2 2 8 11 126.2 118.6 2.1 2 8 12 102.2 95.9 1.7 2 8 13 154.8 168.5 2.6 2 8 14 9.6 8.4 0.7 2 8 15 17.5 15.0 1.1 2 9 0 8.7 3.2 0.7 2 9 1 194.6 215.5 2.7 2 9 2 133.7 121.5 1.9 2 9 3 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