#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206226.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_2206226_Fobs loop_ _publ_author_name 'Katrusiak, Anna' 'Katrusiak, Andrzej' _publ_section_title ; 6a-Methyl-7-phenylsulfonyl-6-phenylsulfonylmethyl-7,7a-dihydro-6aH-cyclopropa[d][1,2,3]triazolo[4,3-b]pyridazine acetone hemisolvate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2142 _journal_page_last o2144 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 127.737 _cell_angle_gamma 90.000 _cell_length_a 28.2415 _cell_length_b 9.5962 _cell_length_c 21.1076 _exptl_crystal_F_000 1968.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file lh6417Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ham40806 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 377.41 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 4 0 0 42313.82 38439.54 2305.54 o 6 0 0 9737.12 9871.31 788.45 o 8 0 0 3579.61 3621.08 252.31 o 10 0 0 12681.31 14578.89 1014.59 o 12 0 0 5319.29 5860.68 503.43 o 14 0 0 2011.98 1753.77 439.86 o 16 0 0 8382.33 8659.91 780.95 o 18 0 0 1076.05 929.96 544.93 o 20 0 0 13230.17 17286.57 1548.18 o 22 0 0 6.15 716.73 866.37 o 24 0 0 81.73 827.66 729.46 o 26 0 0 754.07 1309.50 933.58 o 3 1 0 1139.98 1195.95 152.67 o 5 1 0 84582.16 83324.91 1541.07 o 7 1 0 26.77 219.91 113.61 o 9 1 0 1193.80 1115.17 179.78 o 11 1 0 7659.69 7019.30 312.37 o 13 1 0 25.63 263.74 134.05 o 15 1 0 3458.31 3524.15 325.14 o 17 1 0 78.46 432.09 385.73 o 19 1 0 180.01 225.55 396.50 o 21 1 0 351.63 442.18 413.81 o 23 1 0 0.87 88.52 774.45 o 25 1 0 271.40 638.45 671.58 o 0 2 0 62.27 125.35 100.74 o 2 2 0 0.79 244.38 99.37 o 4 2 0 2489.87 2357.92 163.17 o 6 2 0 203.93 422.85 210.12 o 8 2 0 10964.13 10385.91 386.65 o 10 2 0 2116.92 2319.11 201.34 o 12 2 0 618.35 731.86 219.79 o 14 2 0 289.62 555.71 219.62 o 16 2 0 2705.86 2816.14 398.36 o 18 2 0 2207.09 2456.14 446.90 o 20 2 0 1138.73 1507.14 489.01 o 22 2 0 99.84 311.45 559.26 o 24 2 0 371.97 837.70 775.76 o 26 2 0 519.03 817.37 838.55 o 1 3 0 998.82 963.55 137.32 o 3 3 0 31537.83 32278.20 1046.74 o 5 3 0 2489.19 2015.27 196.82 o 7 3 0 19905.46 19162.07 382.40 o 9 3 0 1445.38 1396.57 313.38 o 11 3 0 1463.34 1278.41 305.22 o 13 3 0 125.37 236.99 301.52 o 15 3 0 2271.65 2173.52 372.16 o 17 3 0 127.03 375.38 372.45 o 19 3 0 0.17 329.71 365.28 o 21 3 0 122.84 626.31 464.12 o 23 3 0 687.88 213.57 672.42 o 25 3 0 73.87 248.17 631.54 o 0 4 0 463.41 1181.10 328.56 o 2 4 0 27.13 274.11 134.29 o 4 4 0 2953.36 2855.90 191.51 o 6 4 0 11931.28 11233.17 260.57 o 8 4 0 9275.04 9059.49 467.64 o 10 4 0 3771.52 4000.31 292.89 o 12 4 0 4663.32 3883.38 494.02 o 14 4 0 290.38 575.44 350.93 o 16 4 0 4379.52 4198.56 446.64 o 18 4 0 128.08 587.32 382.17 o 20 4 0 694.80 656.43 429.26 o 22 4 0 32.37 699.13 528.39 o 24 4 0 273.53 917.49 611.14 o 1 5 0 2892.22 3033.14 270.05 o 3 5 0 278.96 412.41 136.65 o 5 5 0 117.23 254.59 167.29 o 7 5 0 239.54 297.72 166.23 o 9 5 0 495.64 483.10 248.32 o 11 5 0 3111.91 3411.95 481.33 o 13 5 0 162.55 420.49 362.73 o 15 5 0 158.00 887.65 498.71 o 17 5 0 477.42 967.75 403.82 o 19 5 0 2120.13 1946.92 487.17 o 21 5 0 606.62 1082.07 497.00 o 23 5 0 779.76 1327.53 570.25 o 0 6 0 35.57 319.52 357.09 o 2 6 0 315.96 430.65 195.84 o 4 6 0 2776.42 2940.21 259.80 o 6 6 0 855.76 790.18 292.23 o 8 6 0 3187.64 2977.16 349.43 o 10 6 0 1413.74 884.48 403.19 o 12 6 0 5104.12 4981.64 538.80 o 14 6 0 126.85 444.95 489.96 o 16 6 0 40.61 564.93 561.19 o 18 6 0 10.72 440.62 499.73 o 20 6 0 136.40 336.98 459.02 o 22 6 0 658.59 1006.68 604.29 o 1 7 0 2545.53 2977.92 432.23 o 3 7 0 4475.25 4251.69 423.31 o 5 7 0 268.64 604.97 400.77 o 7 7 0 808.10 864.24 389.62 o 9 7 0 142.90 530.26 369.08 o 11 7 0 893.83 690.89 399.03 o 13 7 0 633.35 449.52 441.26 o 15 7 0 1995.29 2338.02 588.28 o 17 7 0 2263.82 2398.41 622.39 o 19 7 0 372.91 707.53 648.99 o 0 8 0 2075.11 2301.82 628.57 o 2 8 0 825.39 1154.77 376.78 o 4 8 0 1403.84 1060.13 412.06 o 6 8 0 1178.45 1051.97 558.08 o 8 8 0 436.98 624.15 491.83 o 10 8 0 18.72 367.37 512.36 o 12 8 0 49.40 409.01 801.76 o 14 8 0 170.78 459.29 713.19 o 16 8 0 0.21 553.19 769.41 o 18 8 0 18.69 677.36 708.16 o 1 9 0 1.14 501.56 395.62 o 3 9 0 154.31 719.79 439.17 o 5 9 0 161.51 627.43 541.84 o 7 9 0 212.19 -239.87 622.76 o 9 9 0 610.06 615.50 599.24 o 11 9 0 1297.77 1250.04 658.08 o 13 9 0 902.59 1047.61 663.54 o 15 9 0 11.53 345.73 708.07 o 0 10 0 108.56 1185.73 851.66 o 2 10 0 4.51 463.41 613.37 o 4 10 0 358.46 934.99 595.16 o 6 10 0 0.37 793.61 783.10 o 8 10 0 268.41 619.69 740.62 o 10 10 0 51.35 150.28 758.76 o 12 10 0 176.97 692.82 661.94 o 1 11 0 2.45 622.65 729.82 o 3 11 0 11.09 629.77 805.58 o 5 11 0 13.66 739.14 818.04 o 7 11 0 29.13 178.07 869.96 o -27 1 1 43.25 789.17 809.91 o -25 1 1 1212.18 1675.21 789.34 o -23 1 1 9.58 678.27 721.30 o -21 1 1 248.08 597.69 409.63 o -19 1 1 103.88 331.99 400.42 o -17 1 1 5.71 371.12 291.36 o -15 1 1 705.82 1122.88 277.23 o -13 1 1 2079.85 2269.98 252.62 o -11 1 1 5530.47 5444.49 256.36 o -9 1 1 688.95 819.00 141.59 o -7 1 1 1244.31 1315.58 174.15 o -5 1 1 142435.48 138311.59 6057.58 o -3 1 1 3313.24 3027.02 171.11 o 1 1 1 20456.83 20934.99 1248.06 o 3 1 1 7810.98 8113.01 417.23 o 5 1 1 3184.72 3155.42 154.29 o 7 1 1 55.01 207.87 123.62 o 9 1 1 4532.84 4538.42 330.49 o 11 1 1 5774.46 5536.13 285.52 o 13 1 1 1933.37 2068.38 325.05 o 15 1 1 111.41 212.68 223.11 o 17 1 1 1459.20 1634.24 391.72 o 19 1 1 26.79 393.46 434.27 o 21 1 1 2804.58 3058.43 700.46 o 23 1 1 137.15 577.34 585.66 o 25 1 1 6.92 809.18 887.92 o -26 2 1 629.55 320.29 710.09 o -24 2 1 176.64 669.19 597.27 o -22 2 1 3425.47 3066.34 738.49 o -20 2 1 2.15 600.82 443.35 o -18 2 1 3005.37 2865.47 465.02 o -16 2 1 2231.85 1856.02 363.30 o -14 2 1 243.68 259.22 189.67 o -12 2 1 875.61 1195.58 203.73 o -10 2 1 1099.67 1241.79 157.52 o -8 2 1 1168.99 707.99 245.35 o -6 2 1 19915.16 19571.79 1082.23 o -4 2 1 1506.95 1536.94 138.87 o -2 2 1 86665.42 86532.20 2856.48 o 0 2 1 17409.71 18684.62 873.46 o 2 2 1 41093.95 41474.04 1900.22 o 4 2 1 13540.00 12963.06 571.53 o 6 2 1 1052.69 1183.02 218.89 o 8 2 1 6865.17 7013.94 354.55 o 10 2 1 1322.12 1571.62 320.59 o 12 2 1 3243.67 3580.02 366.61 o 14 2 1 2495.29 2639.62 324.73 o 16 2 1 1619.44 1950.27 399.77 o 18 2 1 3613.08 3475.41 444.67 o 20 2 1 47.02 445.08 472.84 o 22 2 1 37.76 809.41 601.81 o 24 2 1 857.09 1157.33 748.95 o -25 3 1 349.87 580.39 636.79 o -23 3 1 188.27 469.92 529.06 o -21 3 1 1750.96 1327.68 493.22 o -19 3 1 5826.32 5442.10 542.16 o -17 3 1 8966.00 8034.28 501.36 o -15 3 1 3750.12 3588.08 413.69 o -13 3 1 6854.57 6575.60 341.91 o -11 3 1 219.45 264.96 212.04 o -9 3 1 641.35 802.75 221.52 o -7 3 1 126.63 218.60 155.24 o -5 3 1 1786.27 1735.46 208.30 o -3 3 1 11422.63 11509.97 318.64 o -1 3 1 469.92 491.67 123.87 o 1 3 1 35089.32 37385.77 1413.91 o 3 3 1 931.55 783.22 176.04 o 5 3 1 53088.44 51867.47 488.85 o 7 3 1 30.09 176.73 141.42 o 9 3 1 3930.01 4456.71 380.39 o 11 3 1 1965.92 2035.31 369.06 o 13 3 1 555.77 597.75 318.84 o 15 3 1 262.12 512.74 345.33 o 17 3 1 289.89 846.98 365.93 o 19 3 1 0.93 708.28 453.87 o 21 3 1 596.10 323.54 523.76 o 23 3 1 21.53 476.22 625.16 o -24 4 1 247.52 921.35 577.09 o -22 4 1 1307.64 1203.76 474.53 o -20 4 1 52.88 643.47 464.54 o -18 4 1 0.37 273.13 342.47 o -16 4 1 108.14 347.24 338.22 o -14 4 1 2903.09 2938.79 380.86 o -12 4 1 4469.63 4060.90 442.35 o -10 4 1 1151.27 1355.23 260.95 o -8 4 1 3087.71 3028.23 266.35 o -6 4 1 16080.32 15437.91 440.53 o -4 4 1 1925.61 1621.73 166.98 o -2 4 1 27.26 281.95 132.47 o 0 4 1 3136.30 3413.59 197.57 o 2 4 1 786.51 935.01 145.67 o 4 4 1 1663.52 1709.22 199.32 o 6 4 1 3671.62 3619.14 209.86 o 8 4 1 1097.64 1089.41 227.94 o 10 4 1 226.63 327.48 218.18 o 12 4 1 1790.01 1457.89 386.25 o 14 4 1 1146.52 1476.65 451.46 o 16 4 1 1385.07 1229.15 389.75 o 18 4 1 128.26 441.50 393.47 o 20 4 1 0.20 483.25 477.07 o 22 4 1 181.83 299.55 575.20 o 24 4 1 5.49 330.09 772.93 o -23 5 1 14.85 616.58 626.28 o -21 5 1 69.28 630.21 473.40 o -19 5 1 1011.51 892.81 494.62 o -17 5 1 2552.08 2439.32 478.01 o -15 5 1 60.45 331.94 372.94 o -13 5 1 1418.14 1433.47 415.98 o -11 5 1 917.82 969.23 302.88 o -9 5 1 2374.38 2253.08 289.90 o -7 5 1 22.37 283.06 176.19 o -5 5 1 1677.94 1681.47 249.88 o -3 5 1 17.65 234.81 142.66 o -1 5 1 5426.33 5835.68 300.55 o 1 5 1 1356.81 1401.54 165.52 o 3 5 1 2854.62 2679.73 196.34 o 5 5 1 846.38 880.74 204.55 o 7 5 1 153.22 426.35 214.05 o 9 5 1 323.50 401.16 325.85 o 11 5 1 2231.05 2157.95 458.04 o 13 5 1 453.98 526.53 361.63 o 15 5 1 5.22 656.72 442.47 o 17 5 1 1153.04 1201.95 454.66 o 19 5 1 403.15 603.59 477.07 o 21 5 1 799.78 1162.41 561.35 o 23 5 1 316.72 653.99 543.70 o -22 6 1 41.23 703.29 503.61 o -20 6 1 113.54 444.56 481.59 o -18 6 1 0.81 284.52 395.36 o -16 6 1 0.21 574.00 369.56 o -14 6 1 3952.76 3539.08 571.54 o -12 6 1 1.04 488.45 346.41 o -10 6 1 1149.86 1331.58 320.01 o -8 6 1 1077.13 588.83 262.07 o -6 6 1 64.57 54.11 78.08 o -4 6 1 16.73 352.26 201.32 o -2 6 1 187.37 403.93 230.79 o 0 6 1 905.60 677.03 277.29 o 2 6 1 1575.29 1671.67 248.59 o 4 6 1 34.81 356.61 172.23 o 6 6 1 2185.11 1763.16 297.01 o 8 6 1 457.46 373.97 344.77 o 10 6 1 811.80 806.70 390.65 o 12 6 1 1762.96 1283.70 460.83 o 14 6 1 978.15 1000.08 494.38 o 16 6 1 164.04 581.47 389.50 o 18 6 1 13.70 623.82 512.97 o 20 6 1 136.97 453.65 597.19 o -21 7 1 116.10 750.53 632.43 o -19 7 1 96.09 418.41 617.23 o -17 7 1 136.29 347.31 567.77 o -15 7 1 54.49 319.74 439.72 o -13 7 1 261.49 499.41 407.20 o -11 7 1 2577.95 2491.88 503.02 o -9 7 1 576.27 885.61 416.72 o -7 7 1 1674.86 1589.86 373.58 o -5 7 1 52.76 381.10 225.49 o -3 7 1 302.11 500.36 282.22 o -1 7 1 3530.55 3800.22 378.94 o 1 7 1 2268.22 2366.73 354.90 o 3 7 1 381.31 668.14 287.62 o 5 7 1 477.21 629.17 331.85 o 7 7 1 146.01 639.16 484.00 o 9 7 1 2085.65 1866.70 507.14 o 11 7 1 346.99 533.52 656.49 o 13 7 1 274.55 385.26 520.03 o 15 7 1 262.73 12.25 621.49 o 17 7 1 146.50 955.38 671.76 o 19 7 1 0.96 579.34 756.41 o -18 8 1 19.74 857.95 653.87 o -16 8 1 1318.92 1010.33 606.90 o -14 8 1 2455.12 2223.20 752.63 o -12 8 1 15.87 775.22 710.77 o -10 8 1 843.34 1059.94 579.85 o -8 8 1 519.13 170.95 602.06 o -6 8 1 0.10 312.75 383.12 o -4 8 1 40.34 596.64 394.84 o -2 8 1 973.68 1037.93 338.90 o 0 8 1 2704.02 3180.55 449.86 o 2 8 1 1028.23 1436.55 443.51 o 4 8 1 2571.10 1960.29 768.79 o 6 8 1 3984.27 3270.47 701.78 o 8 8 1 742.21 706.46 539.85 o 10 8 1 324.31 585.27 560.27 o 12 8 1 476.09 493.95 571.64 o 14 8 1 28.76 469.98 743.99 o 16 8 1 1.14 346.85 716.15 o 18 8 1 358.70 1332.29 941.30 o -17 9 1 0.10 727.41 668.22 o -15 9 1 0.37 1085.61 719.30 o -13 9 1 36.16 758.05 672.64 o -11 9 1 553.21 506.08 584.18 o -9 9 1 154.46 494.69 566.02 o -7 9 1 2305.24 1918.82 747.50 o -5 9 1 2784.19 2696.57 762.27 o -3 9 1 8.69 446.71 431.88 o -1 9 1 77.06 411.49 414.90 o 1 9 1 3.35 557.11 441.17 o 3 9 1 42.58 747.05 502.98 o 5 9 1 825.51 1695.35 638.77 o 7 9 1 111.01 598.83 545.21 o 9 9 1 1397.56 1586.32 665.62 o 11 9 1 1190.88 1136.95 743.86 o 13 9 1 31.30 424.10 667.54 o 15 9 1 424.29 358.26 879.80 o -12 10 1 405.79 831.63 702.15 o -10 10 1 177.32 631.90 603.86 o -8 10 1 22.07 534.69 702.29 o -6 10 1 69.98 659.40 823.54 o -4 10 1 50.95 439.58 529.17 o -2 10 1 1260.11 1530.64 793.39 o 0 10 1 2036.34 2231.02 626.39 o 2 10 1 9.22 876.62 524.75 o 4 10 1 834.50 574.74 801.50 o 6 10 1 69.66 847.54 683.96 o 8 10 1 119.53 97.88 619.73 o 10 10 1 73.41 495.83 993.70 o -7 11 1 314.31 372.29 765.03 o -5 11 1 1271.78 754.33 796.92 o -3 11 1 258.15 542.10 729.95 o -1 11 1 46.60 559.01 1072.07 o 1 11 1 217.65 596.22 874.32 o 3 11 1 63.98 547.93 949.69 o 5 11 1 170.30 451.86 772.99 o -28 0 2 387.51 939.27 1141.88 o -26 0 2 35.92 430.64 898.54 o -24 0 2 1010.13 703.07 1222.49 o -22 0 2 184.47 337.93 749.79 o -20 0 2 239.20 833.17 560.05 o -18 0 2 2207.25 1500.05 570.58 o -16 0 2 3386.62 3184.80 520.14 o -14 0 2 2235.33 2284.97 488.41 o -12 0 2 979.51 1435.63 401.91 o -10 0 2 14083.67 14922.89 496.45 o -8 0 2 3349.95 3249.58 252.85 o -6 0 2 21765.02 22355.73 1021.27 o -4 0 2 2687.15 2162.75 1183.67 o 0 0 2 57169.89 55430.54 564.08 o 2 0 2 27694.48 26742.84 1786.97 o 4 0 2 15005.98 16192.32 905.23 o 6 0 2 37486.74 35462.71 1648.69 o 8 0 2 22.69 214.81 152.87 o 10 0 2 191.34 566.97 282.24 o 12 0 2 300.95 675.57 286.79 o 14 0 2 0.93 398.50 438.48 o 16 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