#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/34/2013413.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_2013413_Fobs loop_ _publ_author_name 'Avasthi, Kamlakar' 'Farooq, Sheikh M.' 'Rawat, Diwan S.' 'Sharon, Ashoke' 'Maulik, Prakas R.' _publ_section_title ; A stacked pyrazolo[3,4-d]pyrimidine-based flexible molecule: the effect on stacking of a bulky isopropyl group in comparison with a methyl/ethyl group ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o523 _journal_page_last o524 _journal_volume 59 _journal_year 2003 _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 118.070 _cell_angle_gamma 90.000 _cell_length_a 21.0440 _cell_length_b 8.8140 _cell_length_c 18.9530 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file de1217IIIsup2.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' c:\xscans\KA24 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 356.96 _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 2 0 0 7197.10 6974.73 58.98 o 4 0 0 23382.73 21024.28 150.80 o 6 0 0 435.56 383.69 12.94 o 8 0 0 11350.92 10843.60 151.49 o 10 0 0 295.55 386.63 16.12 o 12 0 0 411.08 398.80 18.25 o 14 0 0 2831.53 2668.03 74.68 o 16 0 0 50.59 56.74 6.99 o 18 0 0 330.76 373.61 13.73 o 22 0 0 662.42 654.25 21.44 o 1 1 0 539.86 515.32 15.19 o 3 1 0 4566.27 4231.36 44.56 o 5 1 0 10020.14 9477.42 122.65 o 7 1 0 880.56 814.81 29.55 o 9 1 0 19565.46 19354.92 324.99 o 11 1 0 219.24 214.24 5.87 o 13 1 0 1752.33 1641.14 83.31 o 15 1 0 12.34 7.33 3.81 o 17 1 0 2682.79 2710.64 72.79 o 19 1 0 415.92 410.72 9.42 o 21 1 0 42.72 44.04 7.26 o 0 2 0 2929.65 2834.81 55.23 o 2 2 0 12949.80 12425.80 120.03 o 4 2 0 55.06 49.93 3.19 o 6 2 0 159.24 197.31 8.86 o 8 2 0 5969.03 6079.17 122.07 o 10 2 0 3953.05 4326.14 103.93 o 12 2 0 3131.66 3123.34 85.52 o 14 2 0 262.29 261.76 9.65 o 16 2 0 97.99 115.09 7.61 o 18 2 0 102.84 99.33 7.88 o 20 2 0 101.10 96.58 10.98 o 1 3 0 1228.27 1369.91 34.34 o 3 3 0 6467.44 6368.23 106.12 o 5 3 0 3051.06 3005.37 80.93 o 7 3 0 2093.60 2118.48 73.82 o 9 3 0 392.01 378.26 17.63 o 11 3 0 312.76 357.27 16.30 o 13 3 0 858.39 853.27 42.54 o 15 3 0 92.46 98.80 7.26 o 17 3 0 477.77 456.14 15.06 o 19 3 0 9.84 8.59 5.49 o 21 3 0 20.14 31.69 9.47 o 0 4 0 21157.81 21634.28 219.88 o 2 4 0 1359.54 1336.56 56.22 o 4 4 0 8.05 7.08 3.36 o 6 4 0 1307.13 1157.04 40.74 o 8 4 0 2875.13 2965.38 87.39 o 10 4 0 26.93 26.20 5.75 o 12 4 0 375.74 335.14 13.55 o 14 4 0 112.52 99.42 7.61 o 16 4 0 119.65 132.35 8.32 o 18 4 0 0.04 8.06 5.13 o 20 4 0 30.12 71.79 11.60 o 1 5 0 1107.48 976.37 25.06 o 3 5 0 114.52 139.27 6.37 o 5 5 0 7472.20 7447.15 134.87 o 7 5 0 153.48 152.73 9.56 o 9 5 0 7546.24 7058.24 115.09 o 11 5 0 657.66 619.06 23.13 o 13 5 0 15.32 19.83 5.93 o 15 5 0 898.69 904.59 30.57 o 17 5 0 525.02 525.14 19.93 o 19 5 0 0.04 -0.71 8.32 o 0 6 0 4809.44 4555.93 100.76 o 2 6 0 120.61 106.69 6.64 o 4 6 0 1794.59 1759.67 61.43 o 6 6 0 249.96 216.16 9.03 o 8 6 0 4745.87 4687.62 89.76 o 10 6 0 2583.52 2448.89 58.54 o 12 6 0 1576.27 1583.68 42.84 o 14 6 0 842.70 764.33 26.58 o 16 6 0 115.04 129.25 7.79 o 18 6 0 229.78 246.32 15.23 o 1 7 0 2207.37 2168.00 43.89 o 3 7 0 1023.26 1050.51 44.77 o 5 7 0 3832.82 3702.34 74.31 o 7 7 0 777.58 826.04 36.95 o 9 7 0 1172.99 1098.93 37.50 o 11 7 0 2.38 -1.50 4.87 o 13 7 0 370.52 385.66 12.13 o 15 7 0 160.68 158.74 13.10 o 0 8 0 4861.34 4300.49 71.36 o 2 8 0 1827.20 1935.46 47.03 o 4 8 0 914.38 912.10 34.12 o 6 8 0 396.61 398.71 14.88 o 8 8 0 7.24 12.48 5.13 o 10 8 0 0.16 -3.98 5.13 o 12 8 0 113.69 130.85 11.07 o 14 8 0 278.69 286.35 15.76 o 1 9 0 13.15 9.84 6.37 o 3 9 0 426.75 432.36 13.46 o 5 9 0 56.51 43.64 5.93 o 7 9 0 588.42 629.43 20.73 o 9 9 0 4.46 0.27 7.70 o 11 9 0 349.64 335.70 17.00 o 0 10 0 213.47 249.33 13.81 o 2 10 0 249.78 258.01 14.43 o 4 10 0 6.30 14.61 10.45 o 6 10 0 411.93 468.47 19.48 o -21 1 1 0.03 1.36 7.48 o -19 1 1 460.70 462.76 12.55 o -17 1 1 8.87 10.21 3.97 o -15 1 1 13.27 8.62 3.82 o -13 1 1 191.42 185.68 5.54 o -11 1 1 1600.29 1696.87 48.57 o -9 1 1 966.03 826.90 21.53 o -7 1 1 552.76 530.65 14.61 o -5 1 1 1142.92 1116.38 28.02 o -3 1 1 91.98 122.27 3.63 o -1 1 1 27178.54 28011.38 998.60 o 1 1 1 2622.05 2741.28 41.40 o 3 1 1 14834.44 13612.16 273.74 o 5 1 1 119.08 120.72 3.15 o 7 1 1 192.85 188.37 7.93 o 9 1 1 38.15 67.20 3.47 o 11 1 1 92.41 87.45 4.26 o 13 1 1 356.01 377.69 10.29 o 15 1 1 256.86 244.69 7.14 o 17 1 1 2.73 -2.76 4.12 o 19 1 1 2.09 -0.33 4.03 o 21 1 1 65.00 74.76 7.99 o -22 2 1 1.93 19.30 8.76 o -20 2 1 44.11 48.42 6.64 o -18 2 1 1325.05 1404.61 38.30 o -16 2 1 2.07 1.06 5.84 o -14 2 1 1224.69 1257.82 49.93 o -12 2 1 915.60 961.35 32.80 o -10 2 1 5938.46 5582.83 122.12 o -8 2 1 6.36 16.38 3.28 o -6 2 1 724.07 617.88 21.11 o -4 2 1 3055.46 3212.85 67.96 o -2 2 1 26348.45 22135.29 161.56 o 0 2 1 11057.51 10065.09 582.55 o 2 2 1 27.46 41.08 2.92 o 4 2 1 1665.83 1774.79 54.39 o 6 2 1 57.88 70.74 4.34 o 8 2 1 6662.11 6629.94 130.25 o 10 2 1 438.33 406.10 16.57 o 12 2 1 1166.46 1019.02 48.96 o 14 2 1 81.63 73.66 6.64 o 16 2 1 7.04 13.10 5.67 o 18 2 1 213.15 198.24 9.30 o 20 2 1 14.22 13.10 8.50 o -21 3 1 63.85 54.00 9.56 o -19 3 1 797.29 820.08 25.16 o -17 3 1 83.25 86.40 7.70 o -15 3 1 2.18 -0.89 5.13 o -13 3 1 259.28 285.85 10.01 o -11 3 1 2624.46 2812.03 82.08 o -9 3 1 5676.86 5480.44 118.27 o -7 3 1 237.05 232.31 12.13 o -5 3 1 5143.14 4737.28 97.74 o -3 3 1 28.41 31.96 3.19 o -1 3 1 13855.05 13563.69 105.03 o 1 3 1 313.96 338.63 9.26 o 3 3 1 11264.98 11332.63 147.20 o 5 3 1 4260.31 4047.40 95.90 o 7 3 1 706.77 723.06 26.60 o 9 3 1 4263.35 4133.65 102.79 o 11 3 1 160.37 154.15 7.61 o 13 3 1 753.54 700.86 25.96 o 15 3 1 165.14 175.92 8.94 o 17 3 1 851.40 892.29 29.95 o 19 3 1 29.73 41.25 10.18 o -20 4 1 21.82 10.00 9.74 o -18 4 1 29.58 37.00 6.02 o -16 4 1 2.37 1.15 6.37 o -14 4 1 992.41 960.94 40.33 o -12 4 1 31.58 31.96 6.29 o -10 4 1 9816.63 9336.54 143.35 o -8 4 1 3012.58 3053.26 85.55 o -6 4 1 618.27 516.47 22.25 o -4 4 1 1022.36 1044.60 35.76 o -2 4 1 3844.70 3872.51 94.18 o 0 4 1 2891.48 2776.17 55.12 o 2 4 1 804.95 1029.42 34.59 o 4 4 1 151.27 117.50 5.58 o 6 4 1 1427.30 1495.44 65.51 o 8 4 1 2145.76 2309.08 77.75 o 10 4 1 177.23 159.64 7.79 o 12 4 1 65.96 66.66 7.35 o 14 4 1 889.48 921.94 36.51 o 16 4 1 1.51 3.81 5.40 o 18 4 1 1.75 -0.44 4.96 o -19 5 1 162.56 164.76 13.46 o -17 5 1 63.10 78.88 7.35 o -15 5 1 2.09 7.17 5.40 o -13 5 1 3.45 7.08 5.13 o -11 5 1 1762.48 1685.23 55.38 o -9 5 1 25.40 24.34 5.22 o -7 5 1 1666.23 1677.94 65.25 o -5 5 1 2738.67 2876.00 83.10 o -3 5 1 963.53 939.19 33.35 o -1 5 1 56.71 124.93 4.74 o 1 5 1 654.73 814.77 21.87 o 3 5 1 924.49 982.62 35.65 o 5 5 1 1800.99 1842.10 68.20 o 7 5 1 8.93 17.88 5.67 o 9 5 1 436.09 402.05 17.63 o 11 5 1 73.75 81.00 6.99 o 13 5 1 4.22 2.74 5.05 o 15 5 1 16.36 17.97 5.84 o 17 5 1 307.05 284.86 15.41 o -18 6 1 119.58 110.84 13.28 o -16 6 1 184.13 211.34 9.30 o -14 6 1 125.34 133.86 8.32 o -12 6 1 96.76 110.22 7.97 o -10 6 1 230.66 208.44 9.74 o -8 6 1 424.45 407.97 16.21 o -6 6 1 14.09 18.85 5.22 o -4 6 1 50.70 48.34 5.84 o -2 6 1 1812.27 1752.45 63.40 o 0 6 1 77.36 90.75 4.41 o 2 6 1 3109.76 2932.92 81.24 o 4 6 1 202.22 283.35 10.80 o 6 6 1 701.64 724.06 24.63 o 8 6 1 223.40 221.72 9.83 o 10 6 1 192.45 201.61 9.65 o 12 6 1 33.16 42.31 6.46 o 14 6 1 407.25 398.35 12.93 o 16 6 1 114.61 153.07 12.04 o -15 7 1 147.31 159.62 12.13 o -13 7 1 16.20 10.09 5.75 o -11 7 1 457.38 362.16 14.35 o -9 7 1 704.38 737.77 31.81 o -7 7 1 2316.03 2235.94 58.43 o -5 7 1 28.00 40.81 6.37 o -3 7 1 500.25 445.13 18.07 o -1 7 1 44.02 51.54 4.35 o 1 7 1 503.27 491.14 16.30 o 3 7 1 835.88 832.54 38.37 o 5 7 1 1991.07 2155.55 55.83 o 7 7 1 381.83 327.77 13.28 o 9 7 1 451.73 389.44 13.91 o 11 7 1 1.65 3.98 4.96 o 13 7 1 36.50 28.24 5.84 o 15 7 1 237.55 263.41 15.76 o -14 8 1 59.98 59.13 9.65 o -12 8 1 617.60 572.13 19.31 o -10 8 1 30.02 23.28 5.93 o -8 8 1 40.14 44.44 6.64 o -6 8 1 114.54 108.98 7.53 o -4 8 1 151.34 128.91 8.32 o -2 8 1 0.03 -1.42 5.49 o 0 8 1 963.67 929.16 45.47 o 2 8 1 710.02 657.41 31.63 o 4 8 1 242.85 277.24 10.27 o 6 8 1 172.12 183.36 9.12 o 8 8 1 342.22 357.49 11.16 o 10 8 1 194.12 202.40 8.77 o 12 8 1 0.20 -3.72 8.06 o -11 9 1 141.67 130.94 12.93 o -9 9 1 63.25 61.61 10.27 o -7 9 1 3.26 2.12 5.49 o -5 9 1 367.47 344.57 11.34 o -3 9 1 269.85 329.75 10.89 o -1 9 1 521.62 494.55 16.02 o 1 9 1 188.55 179.80 6.29 o 3 9 1 166.68 183.09 8.85 o 5 9 1 1.09 6.90 4.96 o 7 9 1 18.33 17.26 5.31 o 9 9 1 89.82 58.69 10.80 o -6 10 1 474.61 458.93 19.04 o -4 10 1 60.20 60.99 10.71 o -2 10 1 598.40 656.08 21.17 o 0 10 1 233.49 229.09 9.97 o 2 10 1 132.90 152.18 12.93 o 4 10 1 154.64 153.25 12.66 o 6 10 1 234.57 272.88 16.20 o -22 0 2 175.71 192.65 13.63 o -20 0 2 44.35 48.07 7.44 o -18 0 2 31.03 36.56 7.52 o -16 0 2 617.18 536.99 19.23 o -14 0 2 1759.77 1846.89 64.90 o -12 0 2 3220.52 3041.83 90.49 o -10 0 2 19.83 18.94 3.63 o -8 0 2 1383.83 1236.55 49.50 o -6 0 2 14214.24 14698.95 140.24 o -4 0 2 42500.67 42208.57 209.56 o -2 0 2 25373.88 26507.01 127.15 o 0 0 2 40636.07 43342.42 121.52 o 2 0 2 5338.26 5347.13 69.60 o 4 0 2 7841.32 7501.09 101.86 o 6 0 2 587.40 526.25 18.62 o 8 0 2 1599.33 1662.27 66.81 o 10 0 2 3262.22 3026.87 87.73 o 12 0 2 5758.57 5918.58 110.08 o 14 0 2 4251.24 4095.03 80.78 o 16 0 2 287.99 315.86 11.16 o 18 0 2 1242.89 1405.96 32.62 o 20 0 2 214.52 209.31 13.72 o -21 1 2 26.61 18.80 5.09 o -19 1 2 1073.41 1114.54 36.65 o -17 1 2 72.44 64.08 4.95 o -15 1 2 13.30 13.17 3.81 o -13 1 2 965.34 994.57 24.36 o -11 1 2 212.22 199.38 7.00 o -9 1 2 269.53 244.29 8.81 o -7 1 2 1027.15 912.20 29.44 o -5 1 2 48926.04 47109.76 1771.13 o -3 1 2 25580.81 25268.04 699.12 o -1 1 2 1548.30 1451.56 16.28 o 1 1 2 37594.49 35534.02 416.03 o 3 1 2 17988.66 16686.68 432.75 o 5 1 2 12831.09 12899.70 104.82 o 7 1 2 1129.61 1142.53 39.04 o 9 1 2 379.28 345.37 9.20 o 11 1 2 201.80 229.71 8.15 o 13 1 2 550.60 534.33 13.84 o 15 1 2 718.25 742.21 16.45 o 17 1 2 556.30 569.68 13.92 o 19 1 2 26.16 13.67 3.97 o -22 2 2 89.15 93.22 11.95 o -20 2 2 95.19 90.21 7.70 o -18 2 2 56.01 56.04 6.55 o -16 2 2 399.71 347.72 14.26 o -14 2 2 103.42 96.94 7.17 o -12 2 2 353.07 402.66 16.47 o -10 2 2 1774.06 1977.11 73.75 o -8 2 2 1707.39 1861.07 64.90 o -6 2 2 201.86 176.62 7.97 o -4 2 2 628.99 696.54 34.25 o -2 2 2 220.20 300.90 11.43 o 0 2 2 847.65 841.36 40.20 o 2 2 2 6649.57 6664.12 94.72 o 4 2 2 248.41 301.10 11.87 o 6 2 2 21937.47 22669.53 230.61 o 8 2 2 353.63 376.84 15.33 o 10 2 2 74.46 78.17 6.02 o 12 2 2 602.87 633.33 23.57 o 14 2 2 105.97 99.86 7.97 o 16 2 2 102.42 118.45 8.59 o 18 2 2 126.29 124.30 8.06 o 20 2 2 32.85 34.52 9.56 o -21 3 2 17.16 19.56 9.47 o -19 3 2 283.92 292.03 11.16 o -17 3 2 71.98 64.89 7.26 o -15 3 2 28.28 27.18 5.93 o -13 3 2 480.06 487.31 19.58 o -11 3 2 583.28 648.99 23.30 o -9 3 2 260.55 220.97 8.95 o -7 3 2 938.97 946.97 33.98 o -5 3 2 1535.24 1791.70 62.31 o -3 3 2 1938.68 1955.22 60.55 o -1 3 2 5960.90 5789.39 291.45 o 1 3 2 2707.77 2809.56 49.51 o 3 3 2 46.83 57.10 3.81 o 5 3 2 1041.04 1232.38 58.83 o 7 3 2 914.36 1066.34 38.22 o 9 3 2 272.73 328.74 12.93 o 11 3 2 252.64 278.50 11.60 o 13 3 2 28.81 29.39 5.93 o 15 3 2 28.86 31.16 6.29 o 17 3 2 219.92 244.99 10.09 o 19 3 2 51.04 50.55 9.21 o -20 4 2 23.31 17.62 10.00 o -18 4 2 8.37 10.62 5.40 o -16 4 2 162.63 180.97 9.12 o -14 4 2 46.04 65.95 6.73 o -12 4 2 2718.37 2768.40 73.43 o -10 4 2 1447.71 1406.72 56.97 o -8 4 2 1499.76 1282.35 61.61 o -6 4 2 141.97 200.11 9.56 o -4 4 2 4999.36 4772.84 109.69 o -2 4 2 2433.66 2375.51 75.06 o 0 4 2 2167.77 2286.58 144.02 o 2 4 2 150.99 147.70 5.58 o 4 4 2 15.82 18.86 3.63 o 6 4 2 605.35 601.39 26.05 o 8 4 2 853.54 842.70 31.65 o 10 4 2 2181.20 2035.44 64.48 o 12 4 2 831.93 751.16 24.28 o 14 4 2 757.28 678.44 31.99 o 16 4 2 20.48 10.36 5.40 o 18 4 2 207.12 216.56 13.10 o -19 5 2 360.47 341.37 16.21 o -17 5 2 65.94 59.13 7.17 o -15 5 2 68.42 71.00 6.73 o -13 5 2 255.36 251.48 10.01 o -11 5 2 0.61 5.31 5.31 o -9 5 2 15.71 18.59 4.96 o -7 5 2 1164.00 1094.82 37.79 o -5 5 2 1556.14 1512.33 65.96 o -3 5 2 4242.31 4361.12 106.30 o -1 5 2 170.88 192.87 6.33 o 1 5 2 3892.20 3991.01 82.24 o 3 5 2 4468.74 4689.92 109.79 o 5 5 2 3977.65 3707.20 92.79 o 7 5 2 161.99 176.91 8.50 o 9 5 2 15.58 5.05 5.84 o 11 5 2 34.35 51.08 6.82 o 13 5 2 462.38 483.15 14.97 o 15 5 2 120.11 133.33 8.59 o 17 5 2 197.97 176.99 13.02 o -18 6 2 3.38 6.73 8.59 o -16 6 2 91.79 116.95 7.88 o -14 6 2 368.08 378.32 13.55 o -12 6 2 98.33 87.20 7.53 o -10 6 2 4743.14 4819.86 82.07 o -8 6 2 1054.59 932.78 44.95 o -6 6 2 317.46 273.22 14.35 o -4 6 2 576.45 537.82 21.26 o -2 6 2 60.47 54.36 5.49 o 0 6 2 53.92 45.94 3.94 o 2 6 2 1187.40 1163.19 50.55 o 4 6 2 98.43 125.98 7.44 o 6 6 2 7209.61 7081.04 112.55 o 8 6 2 237.85 233.32 9.65 o 10 6 2 262.56 242.89 9.83 o 12 6 2 1316.91 1192.05 34.22 o 14 6 2 50.04 70.91 6.99 o 16 6 2 124.36 119.96 12.48 o -17 7 2 4.90 8.67 9.47 o -15 7 2 1.37 1.95 4.78 o -13 7 2 134.97 124.30 7.88 o -11 7 2 370.93 387.98 12.13 o -9 7 2 34.77 46.74 6.55 o -7 7 2 0.10 -5.49 5.49 o -5 7 2 551.81 488.03 17.72 o -3 7 2 289.22 239.54 9.48 o -1 7 2 69.66 46.86 4.41 o 1 7 2 617.74 576.16 18.47 o 3 7 2 647.23 617.81 21.71 o 5 7 2 28.90 41.16 6.73 o 7 7 2 365.74 351.05 11.87 o 9 7 2 177.62 181.15 9.21 o 11 7 2 208.31 192.57 9.21 o 13 7 2 59.59 76.93 10.09 o 15 7 2 233.52 258.63 15.41 o -14 8 2 0.05 11.24 10.53 o -12 8 2 0.01 1.68 4.87 o -10 8 2 654.99 697.97 24.80 o -8 8 2 61.42 37.89 6.11 o -6 8 2 461.74 478.63 15.15 o -4 8 2 68.71 50.99 6.99 o -2 8 2 0.61 3.28 6.02 o 0 8 2 27.69 33.00 4.32 o 2 8 2 72.99 73.39 7.17 o 4 8 2 14.03 20.36 5.13 o 6 8 2 13.26 14.25 5.31 o 8 8 2 139.58 171.22 8.85 o 10 8 2 94.89 82.15 7.35 o 12 8 2 4.48 -3.19 8.85 o -11 9 2 10.97 25.49 7.97 o -9 9 2 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