#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/01/2200173.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_2200173_Fobs loop_ _publ_author_name 'Cannon, Debbie' 'Quesada, Antonio' 'Quiroga, Jairo' 'Mej\'ia, Diana' 'Insuasty, Braulio' 'Abonia, Rodrigo' 'Cobo, Justo' 'Nogueras, Manuel' 'S\'anchez, Adolfo' 'Low, John Nicolson' _publ_section_title ; 4-(4-Bromophenyl)-3,7,7-trimethyl-4,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5(6H)-one ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o151 _journal_page_last o153 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.287 _cell_angle_gamma 90.000 _cell_length_a 8.6673 _cell_length_b 14.6092 _cell_length_c 14.4783 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file na6036Isup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 00SRC284 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 8 0 0 244.89 261.87 36.56 o 1 1 0 1198.00 1218.33 44.61 o 2 1 0 906.53 938.10 34.29 o 3 1 0 132.21 119.76 7.31 o 4 1 0 55.03 56.71 2.64 o 8 1 0 23.43 -9.58 17.84 o 9 1 0 8.20 -12.21 18.93 o 0 2 0 1794.21 1807.86 59.19 o 1 2 0 5.63 7.49 2.64 o 2 2 0 15018.04 15291.61 444.70 o 3 2 0 1417.65 1377.22 40.22 o 4 2 0 4991.00 5434.92 186.87 o 5 2 0 13.61 26.65 4.87 o 7 2 0 259.72 317.12 29.09 o 8 2 0 11.37 1.38 28.92 o 9 2 0 9.00 1.26 19.30 o 1 3 0 9189.68 9188.94 199.61 o 2 3 0 18680.57 19395.91 492.17 o 3 3 0 185.25 181.50 7.86 o 4 3 0 97.30 114.92 9.06 o 5 3 0 2837.03 2886.51 194.31 o 6 3 0 22.76 19.17 6.01 o 7 3 0 135.24 108.63 31.61 o 8 3 0 124.13 147.45 20.90 o 9 3 0 336.28 321.35 56.27 o 0 4 0 4371.71 4363.78 98.28 o 1 4 0 913.15 1062.88 24.95 o 2 4 0 712.61 720.37 18.96 o 3 4 0 15.70 11.35 5.97 o 4 4 0 506.12 420.57 14.31 o 5 4 0 183.52 189.05 8.80 o 6 4 0 2703.80 2814.19 97.24 o 7 4 0 322.60 348.26 55.86 o 8 4 0 122.68 100.18 32.09 o 9 4 0 24.75 40.08 23.82 o 1 5 0 44.92 61.29 9.84 o 2 5 0 1649.21 1687.02 39.39 o 3 5 0 2127.93 2455.40 55.00 o 4 5 0 1666.41 1776.47 41.47 o 5 5 0 3270.80 3346.91 97.51 o 6 5 0 36.79 37.65 16.94 o 7 5 0 370.12 384.28 23.26 o 8 5 0 9.75 14.14 4.97 o 9 5 0 413.17 427.86 57.44 o 0 6 0 12362.48 12231.35 323.00 o 1 6 0 472.69 496.48 12.00 o 2 6 0 3951.66 4232.26 77.27 o 3 6 0 9571.02 10188.14 208.78 o 4 6 0 30.07 24.09 8.69 o 5 6 0 488.43 455.92 15.17 o 6 6 0 1090.34 1095.32 37.38 o 7 6 0 32.16 52.12 10.61 o 8 6 0 0.36 17.14 10.80 o 9 6 0 254.91 242.02 53.10 o 1 7 0 437.36 419.70 10.56 o 2 7 0 381.76 311.72 8.87 o 3 7 0 1947.44 2078.44 46.57 o 4 7 0 2337.77 2385.03 52.26 o 5 7 0 2925.55 2947.65 99.06 o 6 7 0 140.14 133.41 12.99 o 7 7 0 119.57 118.95 8.89 o 8 7 0 239.29 251.69 15.63 o 9 7 0 4.44 -18.37 18.37 o 0 8 0 173.82 126.49 9.11 o 1 8 0 2655.63 2821.66 61.42 o 2 8 0 1672.46 1814.60 36.18 o 3 8 0 2862.01 2949.20 56.39 o 4 8 0 2431.33 2407.06 56.59 o 5 8 0 826.34 842.82 24.79 o 6 8 0 36.46 28.91 10.74 o 7 8 0 744.89 782.83 25.51 o 8 8 0 38.68 34.42 10.74 o 1 9 0 842.77 940.45 24.63 o 2 9 0 4749.62 4820.57 102.44 o 3 9 0 1231.14 1248.16 32.22 o 4 9 0 1468.28 1530.28 40.00 o 5 9 0 204.39 249.41 10.09 o 6 9 0 6.47 11.61 6.57 o 7 9 0 3.11 32.86 20.56 o 8 9 0 108.24 90.70 10.92 o 0 10 0 9113.46 9882.58 289.25 o 1 10 0 513.41 488.55 30.51 o 2 10 0 4.18 8.54 9.20 o 3 10 0 2602.84 2621.45 60.57 o 4 10 0 227.32 224.40 13.96 o 5 10 0 76.12 59.71 12.18 o 6 10 0 391.26 300.47 22.77 o 7 10 0 414.19 393.32 16.98 o 8 10 0 25.33 12.59 47.86 o 1 11 0 101.87 120.11 12.72 o 2 11 0 2660.68 2709.08 63.39 o 3 11 0 19.97 29.98 10.16 o 4 11 0 319.96 339.12 19.85 o 5 11 0 391.13 309.66 16.52 o 6 11 0 200.77 180.17 14.02 o 7 11 0 146.81 117.62 16.06 o 0 12 0 27.61 41.71 18.40 o 1 12 0 3417.17 3471.36 85.65 o 2 12 0 2067.56 2137.97 55.86 o 3 12 0 2084.22 2149.31 53.28 o 4 12 0 2.15 0.94 11.31 o 5 12 0 48.70 46.51 13.73 o 6 12 0 0.01 -13.34 13.34 o 7 12 0 52.56 48.14 23.44 o 1 13 0 53.66 35.24 14.60 o 2 13 0 1736.49 1828.76 49.24 o 3 13 0 725.66 676.02 26.29 o 4 13 0 1968.61 2146.38 58.97 o 5 13 0 21.04 14.84 15.48 o 6 13 0 67.04 70.61 15.20 o 0 14 0 1.24 6.17 22.10 o 1 14 0 643.36 624.58 22.58 o 2 14 0 107.77 89.16 18.30 o 3 14 0 899.68 923.85 33.22 o 4 14 0 6.56 -0.65 18.11 o 5 14 0 200.11 230.29 24.75 o 1 15 0 851.83 826.22 56.47 o 2 15 0 1081.63 1057.21 49.32 o 3 15 0 70.56 16.49 34.21 o 4 15 0 1578.10 1634.98 84.17 o 2 16 0 259.63 178.02 34.12 o 3 16 0 1350.67 1235.15 67.44 o 2 17 0 831.45 698.50 56.87 o -9 0 1 82.12 75.48 26.41 o -3 0 1 5605.56 5465.96 221.97 o -1 0 1 205.64 184.60 9.99 o 1 0 1 19818.21 19307.25 635.53 o 3 0 1 5188.84 5029.73 283.72 o 5 0 1 27.88 57.77 15.03 o 7 0 1 179.18 174.52 23.89 o 9 0 1 80.81 18.69 37.29 o -9 1 1 2.30 3.74 25.19 o -4 1 1 542.91 489.53 21.04 o -3 1 1 1409.31 1369.39 31.53 o -2 1 1 29357.06 27293.30 848.32 o -1 1 1 6316.74 6147.77 165.34 o 0 1 1 9023.49 7585.26 382.20 o 1 1 1 15079.30 14489.22 231.58 o 2 1 1 7003.13 6752.03 268.54 o 3 1 1 645.60 743.57 21.45 o 4 1 1 8015.15 8126.49 345.41 o 5 1 1 242.98 286.56 17.17 o 6 1 1 856.12 909.26 43.14 o 7 1 1 77.46 59.46 16.33 o 8 1 1 567.00 548.49 32.12 o 9 1 1 283.72 258.57 25.87 o -9 2 1 206.63 137.15 40.30 o -5 2 1 445.32 412.34 18.36 o -4 2 1 5305.76 5457.71 163.11 o -3 2 1 792.82 828.88 25.31 o -2 2 1 22062.67 21861.42 577.27 o -1 2 1 2853.56 2939.84 88.98 o 0 2 1 55.06 50.74 3.27 o 1 2 1 2246.28 2430.94 41.25 o 2 2 1 38.16 49.52 3.44 o 3 2 1 2594.29 2355.87 103.33 o 4 2 1 564.24 633.92 30.56 o 5 2 1 2191.77 2192.27 51.07 o 6 2 1 151.20 162.61 25.80 o 7 2 1 139.25 149.45 16.90 o 8 2 1 274.04 256.95 23.43 o 9 2 1 771.74 731.96 52.41 o -9 3 1 0.41 12.59 27.71 o -6 3 1 15.95 27.95 6.09 o -5 3 1 2495.94 2607.31 175.13 o -4 3 1 413.92 325.86 10.51 o -3 3 1 1037.55 1200.94 31.67 o -2 3 1 57834.24 55327.14 1657.52 o -1 3 1 7503.96 7837.85 222.75 o 0 3 1 9267.19 9413.19 182.43 o 1 3 1 482.91 468.75 10.92 o 2 3 1 133.73 116.16 5.31 o 3 3 1 6.86 2.24 4.74 o 4 3 1 3534.95 3436.52 157.21 o 5 3 1 15.32 11.04 4.19 o 6 3 1 114.55 125.23 15.50 o 7 3 1 7.74 23.79 21.94 o 8 3 1 42.51 61.26 18.56 o 9 3 1 20.53 15.18 16.78 o -9 4 1 8.84 9.22 17.96 o -8 4 1 6.50 -7.56 25.27 o -7 4 1 2650.78 2893.04 144.30 o -6 4 1 59.37 49.37 5.19 o -5 4 1 2288.69 2399.84 94.25 o -4 4 1 1146.58 1251.34 39.81 o -3 4 1 32.10 29.82 5.48 o -2 4 1 35.01 46.93 16.57 o -1 4 1 8571.35 8495.03 227.01 o 0 4 1 8596.34 8735.41 147.35 o 1 4 1 927.53 890.42 22.13 o 2 4 1 891.78 849.30 17.15 o 3 4 1 6488.86 6872.28 129.40 o 4 4 1 555.46 572.08 17.04 o 5 4 1 806.27 774.43 34.94 o 6 4 1 1431.53 1506.24 34.05 o 7 4 1 82.73 94.71 6.19 o 8 4 1 2.35 4.80 15.74 o 9 4 1 159.06 163.71 26.45 o -9 5 1 6.16 30.27 17.02 o -8 5 1 11.70 12.33 8.73 o -7 5 1 614.81 619.65 19.77 o -6 5 1 2016.80 1879.73 109.89 o -5 5 1 1692.82 1884.72 90.76 o -4 5 1 8741.16 9633.47 340.64 o -3 5 1 3675.26 3896.60 110.30 o -2 5 1 50.52 68.31 6.39 o -1 5 1 336.75 386.31 11.83 o 0 5 1 1294.47 1421.49 24.13 o 1 5 1 3702.39 3549.40 67.25 o 2 5 1 2222.15 2030.10 39.51 o 3 5 1 247.79 249.84 8.01 o 4 5 1 3072.40 3112.00 59.81 o 5 5 1 527.54 546.57 16.15 o 6 5 1 8.54 4.10 6.44 o 7 5 1 677.61 782.79 23.33 o 8 5 1 165.26 154.44 8.01 o 9 5 1 37.54 66.43 23.64 o -9 6 1 60.12 30.63 21.76 o -8 6 1 68.73 62.74 10.51 o -7 6 1 283.66 271.53 12.87 o -6 6 1 521.85 520.62 27.46 o -5 6 1 3919.13 4107.34 310.53 o -4 6 1 1617.96 1668.49 52.14 o -3 6 1 643.74 570.29 28.97 o -2 6 1 271.66 339.05 15.92 o -1 6 1 8582.69 9018.06 143.20 o 0 6 1 4117.11 4031.88 58.53 o 1 6 1 80.23 118.69 7.09 o 2 6 1 2408.05 2448.45 47.53 o 3 6 1 1128.58 1200.68 24.42 o 4 6 1 22.19 51.68 8.17 o 5 6 1 85.49 80.67 7.46 o 6 6 1 8.47 11.37 14.34 o 7 6 1 93.42 82.52 6.86 o 8 6 1 12.27 14.66 10.39 o 9 6 1 143.63 123.94 19.45 o -9 7 1 288.65 235.05 27.27 o -8 7 1 337.27 306.83 11.30 o -7 7 1 110.72 127.03 10.67 o -6 7 1 8.53 20.96 14.42 o -5 7 1 673.37 676.62 20.41 o -4 7 1 75.68 86.06 9.87 o -3 7 1 319.94 298.13 12.40 o -2 7 1 8580.40 9255.38 164.58 o -1 7 1 2307.09 2496.98 46.67 o 0 7 1 1255.54 1325.73 22.42 o 1 7 1 6765.44 6761.91 145.24 o 2 7 1 1087.31 1161.24 49.76 o 3 7 1 1862.91 1920.24 43.65 o 4 7 1 1269.02 1302.25 31.88 o 5 7 1 965.58 985.04 22.65 o 6 7 1 816.42 798.24 21.06 o 7 7 1 793.27 940.96 41.55 o 8 7 1 25.97 4.43 11.86 o -8 8 1 1.07 3.41 9.54 o -7 8 1 433.58 375.16 33.28 o -6 8 1 697.58 741.16 29.03 o -5 8 1 21.02 24.43 15.77 o -4 8 1 2288.81 2319.14 55.70 o -3 8 1 464.22 498.43 13.71 o -2 8 1 71.82 131.72 8.24 o -1 8 1 231.44 216.11 8.92 o 0 8 1 2402.61 2342.29 42.40 o 1 8 1 1636.19 1816.46 45.68 o 2 8 1 1653.46 1657.40 38.19 o 3 8 1 943.52 922.77 25.56 o 4 8 1 138.81 137.48 10.94 o 5 8 1 912.92 885.11 35.25 o 6 8 1 220.94 258.49 16.66 o 7 8 1 116.22 128.91 12.08 o 8 8 1 179.37 171.42 13.31 o -8 9 1 37.70 55.19 11.73 o -7 9 1 30.33 22.52 12.24 o -6 9 1 75.58 72.60 12.32 o -5 9 1 1868.90 1925.14 97.67 o -4 9 1 1808.78 1971.00 50.39 o -3 9 1 2047.63 2183.58 43.21 o -2 9 1 1646.94 1673.49 33.68 o -1 9 1 1014.68 1012.98 24.24 o 0 9 1 3662.05 3909.71 110.14 o 1 9 1 11096.81 11627.61 251.32 o 2 9 1 454.59 463.80 18.17 o 3 9 1 594.73 646.50 22.09 o 4 9 1 2998.60 3144.50 74.17 o 5 9 1 5.38 10.90 7.09 o 6 9 1 13.33 0.60 6.11 o 7 9 1 218.21 260.36 13.65 o 8 9 1 11.67 6.26 47.61 o -8 10 1 35.05 51.14 19.48 o -7 10 1 120.63 92.54 9.33 o -6 10 1 91.41 121.24 14.30 o -5 10 1 808.42 799.69 30.34 o -4 10 1 1176.79 1164.80 30.73 o -3 10 1 84.88 89.24 6.64 o -2 10 1 64.36 97.96 7.51 o -1 10 1 98.72 90.53 13.55 o 0 10 1 6089.14 6428.58 119.25 o 1 10 1 3.80 -12.17 12.17 o 2 10 1 3318.62 3489.91 83.45 o 3 10 1 173.78 136.62 17.34 o 4 10 1 966.09 954.22 35.84 o 5 10 1 4.26 -11.01 11.01 o 6 10 1 1010.10 993.54 51.62 o 7 10 1 27.36 28.62 18.49 o -7 11 1 287.50 235.80 25.10 o -6 11 1 75.80 52.46 10.84 o -5 11 1 1771.25 1787.23 42.70 o -4 11 1 66.50 62.20 9.76 o -3 11 1 2178.55 2177.99 48.28 o -2 11 1 82.34 101.97 13.13 o -1 11 1 1993.84 1997.10 63.52 o 0 11 1 164.75 195.19 12.75 o 1 11 1 920.47 926.79 28.41 o 2 11 1 325.82 328.10 22.98 o 3 11 1 703.60 743.03 23.08 o 4 11 1 177.07 150.22 14.83 o 5 11 1 1737.84 1640.35 54.94 o 6 11 1 28.65 19.15 19.96 o 7 11 1 673.81 715.57 38.20 o -7 12 1 15.43 -14.59 24.35 o -6 12 1 713.83 668.05 26.27 o -5 12 1 296.42 267.01 18.78 o -4 12 1 1224.41 1256.31 36.74 o -3 12 1 475.76 445.61 32.99 o -2 12 1 717.57 719.60 31.07 o -1 12 1 113.68 123.07 21.78 o 0 12 1 1308.48 1285.94 101.52 o 1 12 1 52.34 54.24 20.77 o 2 12 1 6141.66 6638.18 154.03 o 3 12 1 18.02 15.29 11.38 o 4 12 1 193.15 165.51 15.20 o 5 12 1 360.04 419.57 31.98 o 6 12 1 19.49 16.61 14.46 o -6 13 1 77.78 27.23 23.75 o -5 13 1 532.71 566.98 42.73 o -4 13 1 40.12 35.75 14.88 o -3 13 1 1157.05 1075.08 33.41 o -2 13 1 168.58 191.98 14.77 o -1 13 1 54.24 47.03 18.04 o 0 13 1 150.40 161.73 19.73 o 1 13 1 3011.24 3073.43 100.58 o 2 13 1 0.96 -11.19 11.19 o 3 13 1 64.83 52.19 17.60 o 4 13 1 3.07 5.85 15.00 o 5 13 1 174.95 150.30 16.30 o 6 13 1 499.87 470.04 37.59 o -5 14 1 69.62 89.81 22.10 o -4 14 1 2132.29 1962.61 71.05 o -3 14 1 430.66 400.61 20.98 o -2 14 1 33.83 28.40 14.45 o -1 14 1 419.92 383.27 20.01 o 0 14 1 604.59 613.28 32.62 o 1 14 1 37.75 25.22 13.05 o 2 14 1 1195.90 1135.32 37.45 o 3 14 1 51.89 58.85 13.92 o 4 14 1 32.86 14.66 20.56 o 5 14 1 150.60 193.23 43.75 o -5 15 1 293.02 369.12 50.94 o -4 15 1 2.93 -36.81 36.81 o -3 15 1 1740.97 1713.38 81.17 o -2 15 1 158.77 209.95 31.44 o -1 15 1 369.09 363.10 28.76 o 1 15 1 2810.52 2887.84 141.37 o 2 15 1 0.05 -30.39 30.39 o 3 15 1 170.99 150.07 29.25 o 4 15 1 206.44 297.13 47.21 o -3 16 1 247.88 306.23 39.24 o -2 16 1 76.55 54.11 28.92 o -1 16 1 430.22 372.20 29.98 o 2 16 1 1639.73 1629.78 80.03 o 3 16 1 194.55 221.57 42.01 o -2 17 1 107.58 46.56 21.37 o -4 0 2 7576.03 6640.90 246.10 o -2 0 2 2756.08 2288.86 86.02 o 0 0 2 12330.78 9412.20 268.86 o 2 0 2 18518.27 17474.12 1060.37 o 4 0 2 5918.19 6419.28 167.57 o 6 0 2 131.66 125.94 21.21 o 8 0 2 408.37 358.15 32.34 o -10 1 2 15.65 45.17 30.06 o -5 1 2 2265.91 2182.26 73.75 o -4 1 2 44.68 41.76 2.89 o -3 1 2 1931.13 1704.58 37.98 o -2 1 2 7426.01 6937.12 179.75 o -1 1 2 1013.88 946.58 28.41 o 0 1 2 196.01 207.00 7.96 o 1 1 2 2891.57 2668.83 55.59 o 2 1 2 5426.37 5142.99 145.69 o 3 1 2 4346.50 4151.22 134.48 o 4 1 2 10.44 6.05 4.82 o 5 1 2 8.46 11.40 3.23 o 6 1 2 471.38 503.25 23.41 o 7 1 2 1268.91 1315.72 58.22 o 8 1 2 364.71 410.17 25.09 o 9 1 2 3.61 7.73 17.40 o -10 2 2 18.51 -15.03 30.14 o -6 2 2 199.20 221.16 12.59 o -5 2 2 55.04 59.47 3.21 o -4 2 2 8549.35 8203.65 164.89 o -3 2 2 124.77 118.58 6.94 o -2 2 2 4168.73 4203.18 163.27 o -1 2 2 266.43 325.24 12.13 o 0 2 2 4897.58 4593.21 104.18 o 1 2 2 644.24 712.02 13.06 o 2 2 2 15034.13 14707.20 251.96 o 3 2 2 116.53 126.50 6.65 o 4 2 2 2774.98 2783.78 75.83 o 5 2 2 291.90 295.35 8.96 o 6 2 2 385.99 373.42 11.68 o 7 2 2 156.40 150.30 16.16 o 8 2 2 842.08 862.55 35.35 o 9 2 2 72.10 70.17 22.17 o -7 3 2 2188.51 2329.66 109.85 o -6 3 2 577.89 600.50 16.46 o -5 3 2 15.72 13.83 3.70 o -4 3 2 1368.30 1406.64 38.74 o -3 3 2 1460.30 1277.30 36.68 o -2 3 2 1348.37 1393.51 62.93 o -1 3 2 22871.11 22418.64 636.95 o 0 3 2 28.87 42.56 10.67 o 1 3 2 8289.60 8622.24 142.97 o 2 3 2 1737.42 1897.77 33.44 o 3 3 2 966.63 884.00 20.94 o 4 3 2 200.28 209.91 13.64 o 5 3 2 512.43 540.66 13.83 o 6 3 2 500.23 546.62 29.01 o 7 3 2 14.27 11.36 23.03 o 8 3 2 133.05 85.21 22.68 o 9 3 2 60.66 34.98 17.80 o -7 4 2 380.89 455.32 22.18 o -6 4 2 363.88 395.23 25.67 o -5 4 2 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