#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/23/2012357.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_2012357_Fobs loop_ _publ_author_name 'Avasthi, Kamlakar' 'Aswal, Sangeeta' 'Maulik, Prakas R.' _publ_section_title ; A stacked pyrazolo[3,4-d]pyrimidine-based flexible molecule: the effect on stacking of an ethyl group in comparison with a methyl group ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1324 _journal_page_last 1325 _journal_volume 57 _journal_year 2001 _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 115.520 _cell_angle_gamma 90.000 _cell_length_a 31.3850 _cell_length_b 9.1290 _cell_length_c 16.8400 _exptl_crystal_F_000 1936.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file vj1145Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c:\xscans\KA20 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 905.58 _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 2192.29 2015.56 38.89 o 6 0 0 19598.27 19434.14 147.16 o 8 0 0 820072.63 701142.63 1283.92 o 10 0 0 5073.71 5348.36 104.13 o 12 0 0 13.70 9.35 4.45 o 14 0 0 55481.66 55014.47 394.30 o 16 0 0 45295.50 46423.33 390.79 o 18 0 0 6317.93 6090.33 143.30 o 20 0 0 1668.88 1712.18 50.35 o 22 0 0 24668.16 24360.30 226.73 o 24 0 0 1268.34 1285.07 38.31 o 26 0 0 858.67 769.60 21.82 o 28 0 0 495.53 567.78 17.37 o 30 0 0 2313.55 2060.99 40.10 o 32 0 0 769.66 649.31 24.05 o 1 1 0 14671.73 14530.14 104.90 o 3 1 0 9037.50 9687.58 117.50 o 5 1 0 3777.82 3662.22 50.10 o 7 1 0 187107.23 201845.00 1186.41 o 9 1 0 12953.35 12700.53 108.57 o 11 1 0 2131.54 2093.36 51.99 o 13 1 0 1432.58 1555.82 215.23 o 15 1 0 30346.70 30604.08 371.05 o 17 1 0 3644.99 3500.96 96.32 o 19 1 0 4.64 2.67 6.68 o 21 1 0 1512.76 1460.85 47.40 o 23 1 0 797.17 686.33 17.48 o 25 1 0 341.73 296.16 27.39 o 27 1 0 219.83 252.68 8.68 o 29 1 0 1537.20 1483.77 61.02 o 31 1 0 19.44 33.89 8.17 o 33 1 0 34.33 15.18 8.17 o 0 2 0 9590.43 8165.94 98.14 o 2 2 0 42717.77 42336.92 228.71 o 4 2 0 10263.71 10186.59 119.62 o 6 2 0 6179.91 6680.18 104.73 o 8 2 0 6149.92 6473.37 113.59 o 10 2 0 141.44 106.87 5.79 o 12 2 0 5764.76 5599.95 127.29 o 14 2 0 1215.55 1153.88 43.21 o 16 2 0 9166.86 9220.31 177.46 o 18 2 0 1824.72 1906.60 76.64 o 20 2 0 2360.86 2231.71 78.43 o 22 2 0 882.17 914.37 29.40 o 24 2 0 3629.34 3628.39 77.56 o 26 2 0 3.12 1.78 7.57 o 28 2 0 188.90 187.91 11.13 o 30 2 0 5.04 6.23 7.12 o 32 2 0 142.23 138.92 15.58 o 1 3 0 10103.50 9939.82 94.86 o 3 3 0 90.59 118.00 4.90 o 5 3 0 7873.15 7764.56 125.79 o 7 3 0 225.23 211.53 7.57 o 9 3 0 1471.68 1232.60 61.50 o 11 3 0 825.18 810.70 32.52 o 13 3 0 2811.05 2934.00 102.99 o 15 3 0 378.06 337.11 11.13 o 17 3 0 306.14 269.41 10.24 o 19 3 0 193.84 198.60 10.69 o 21 3 0 1689.01 1737.01 62.82 o 23 3 0 417.97 413.25 14.70 o 25 3 0 1460.70 1442.79 44.99 o 27 3 0 2.96 -6.23 6.68 o 29 3 0 115.90 122.89 9.35 o 31 3 0 66.37 47.64 11.58 o 0 4 0 18779.39 19151.63 216.06 o 2 4 0 180.09 236.46 8.46 o 4 4 0 135.09 161.64 7.12 o 6 4 0 1599.26 1338.23 45.01 o 8 4 0 11931.65 12016.13 190.35 o 10 4 0 1807.38 1817.26 86.01 o 12 4 0 318.60 366.05 13.80 o 14 4 0 2819.71 2845.23 95.39 o 16 4 0 977.44 998.18 38.75 o 18 4 0 465.36 414.15 16.92 o 20 4 0 340.54 309.49 12.47 o 22 4 0 469.61 488.07 17.81 o 24 4 0 16.45 23.15 7.57 o 26 4 0 47.51 36.07 8.01 o 28 4 0 0.85 5.34 7.12 o 30 4 0 0.24 12.02 10.24 o 1 5 0 2979.09 3009.15 72.82 o 3 5 0 1161.86 1054.93 44.55 o 5 5 0 1378.98 1268.43 45.00 o 7 5 0 17024.10 17201.15 233.68 o 9 5 0 730.02 693.92 26.28 o 11 5 0 46.26 43.64 7.12 o 13 5 0 96.37 62.78 8.91 o 15 5 0 7962.29 7789.74 133.94 o 17 5 0 1038.60 1101.49 34.30 o 19 5 0 917.38 931.74 29.40 o 21 5 0 214.01 215.52 11.58 o 23 5 0 377.67 334.42 13.36 o 25 5 0 302.79 264.50 12.02 o 27 5 0 570.15 571.79 21.82 o 29 5 0 179.83 212.84 16.92 o 0 6 0 652.10 978.03 36.52 o 2 6 0 8261.28 7852.19 151.88 o 4 6 0 320.12 316.17 16.92 o 6 6 0 4465.96 4538.14 115.07 o 8 6 0 3421.94 3401.12 98.97 o 10 6 0 1200.28 1242.34 40.54 o 12 6 0 2057.62 1999.70 73.52 o 14 6 0 50.14 40.52 8.46 o 16 6 0 4739.20 4812.20 87.84 o 18 6 0 78.50 69.46 9.80 o 20 6 0 1088.29 1074.28 40.09 o 22 6 0 58.26 44.08 8.91 o 24 6 0 1131.52 1178.93 29.84 o 26 6 0 85.47 85.49 14.69 o 28 6 0 204.98 209.28 17.37 o 1 7 0 4354.07 4221.75 85.62 o 3 7 0 305.82 309.04 12.02 o 5 7 0 5844.92 5395.48 106.18 o 7 7 0 269.55 252.48 12.02 o 9 7 0 6020.54 6002.44 104.39 o 11 7 0 136.36 94.84 10.69 o 13 7 0 3658.34 3859.24 76.67 o 15 7 0 786.29 753.99 23.60 o 17 7 0 968.72 1014.57 36.52 o 19 7 0 56.52 50.76 8.91 o 21 7 0 526.90 558.43 23.60 o 23 7 0 1325.16 1333.09 31.18 o 25 7 0 219.27 221.75 17.37 o 0 8 0 29.71 77.92 9.80 o 2 8 0 8923.22 8348.37 112.95 o 4 8 0 50.94 66.79 10.69 o 6 8 0 8389.98 8262.20 104.45 o 8 8 0 2077.02 2254.80 55.25 o 10 8 0 1074.19 1141.09 40.09 o 12 8 0 971.84 954.00 36.97 o 14 8 0 1952.70 2133.45 44.99 o 16 8 0 2954.13 3054.59 47.68 o 18 8 0 102.62 120.67 10.24 o 20 8 0 344.66 357.13 20.04 o 22 8 0 329.05 318.83 20.04 o 1 9 0 832.19 972.68 23.77 o 3 9 0 199.02 182.12 10.69 o 5 9 0 69.76 54.32 8.91 o 7 9 0 184.57 154.51 10.24 o 9 9 0 999.30 1072.01 31.18 o 11 9 0 53.44 22.26 8.01 o 13 9 0 27.21 17.37 8.01 o 15 9 0 29.00 51.65 12.47 o 17 9 0 94.75 98.85 14.69 o 0 10 0 480.87 573.11 20.93 o 2 10 0 159.33 193.69 15.58 o 4 10 0 233.07 231.99 16.48 o 6 10 0 52.81 57.88 15.58 o 8 10 0 0.43 20.48 12.02 o 10 10 0 787.31 900.48 27.17 o 12 10 0 185.95 187.46 17.81 o -33 1 1 1280.29 1144.05 27.17 o -31 1 1 239.23 209.73 7.87 o -29 1 1 44.86 40.73 5.82 o -27 1 1 730.14 693.49 26.50 o -25 1 1 9337.08 8935.30 87.15 o -23 1 1 61.29 52.25 5.82 o -21 1 1 5.01 2.00 4.72 o -19 1 1 6111.48 5927.50 166.48 o -17 1 1 39719.75 40700.95 469.78 o -15 1 1 3698.21 3500.19 76.49 o -13 1 1 2990.06 3028.51 64.95 o -11 1 1 20626.28 20116.08 186.65 o -9 1 1 118011.36 129373.58 346.49 o -7 1 1 6827.23 7102.80 69.74 o -5 1 1 14596.62 15331.24 246.36 o -3 1 1 27268.38 27197.70 507.94 o -1 1 1 46411.88 47874.93 487.22 o 1 1 1 3841.47 3911.85 26.79 o 3 1 1 7419.47 8017.72 61.86 o 5 1 1 16548.96 16931.76 133.86 o 7 1 1 14312.20 15539.66 178.21 o 9 1 1 291.30 319.54 7.48 o 11 1 1 30.74 17.84 3.34 o 13 1 1 6383.84 6757.36 101.55 o 15 1 1 4383.38 4738.48 93.53 o 17 1 1 45.83 49.66 4.87 o 19 1 1 34.99 40.60 5.01 o 21 1 1 428.08 417.64 11.58 o 23 1 1 1096.81 1014.20 22.50 o 25 1 1 139.44 125.35 6.93 o 27 1 1 13.52 15.58 5.04 o 29 1 1 54.65 41.50 5.67 o 31 1 1 43.74 27.36 7.85 o -32 2 1 1216.74 1212.79 29.84 o -30 2 1 323.73 298.79 12.91 o -28 2 1 23.75 26.27 8.01 o -26 2 1 202.75 203.49 11.58 o -24 2 1 2617.71 2693.33 71.74 o -22 2 1 2029.80 1963.14 75.30 o -20 2 1 306.18 335.76 12.02 o -18 2 1 1655.37 1443.14 46.34 o -16 2 1 3183.16 3401.22 114.15 o -14 2 1 3810.02 4347.24 117.32 o -12 2 1 11863.98 12354.41 179.74 o -10 2 1 467.03 338.94 13.81 o -8 2 1 1418.15 1412.96 55.27 o -6 2 1 142.80 103.76 4.45 o -4 2 1 9884.12 9141.04 112.86 o -2 2 1 3839.38 3569.93 67.96 o 0 2 1 2272.65 2283.54 38.97 o 2 2 1 0.29 10.24 2.67 o 4 2 1 17197.45 17333.68 161.40 o 6 2 1 10006.05 9885.44 132.36 o 8 2 1 455.72 411.54 15.14 o 10 2 1 7045.50 6762.34 130.10 o 12 2 1 779.42 698.44 28.95 o 14 2 1 1381.95 1236.36 48.12 o 16 2 1 75.05 90.83 7.57 o 18 2 1 3040.36 2751.68 90.94 o 20 2 1 47.42 34.73 7.57 o 22 2 1 2.36 15.58 7.57 o 24 2 1 855.95 1022.57 45.43 o 26 2 1 165.64 158.96 10.69 o 28 2 1 1.43 12.02 7.57 o 30 2 1 0.55 -4.01 12.47 o 32 2 1 412.63 392.31 21.82 o -33 3 1 0.30 7.57 12.02 o -31 3 1 96.69 93.06 12.91 o -29 3 1 17.32 4.90 7.12 o -27 3 1 9.96 16.47 7.57 o -25 3 1 345.85 415.47 14.25 o -23 3 1 293.19 242.69 11.58 o -21 3 1 99.29 119.33 8.46 o -19 3 1 288.60 246.25 10.69 o -17 3 1 11.39 13.80 5.79 o -15 3 1 6202.42 6322.10 146.43 o -13 3 1 991.16 1107.43 42.76 o -11 3 1 502.38 416.87 17.81 o -9 3 1 781.75 631.21 22.72 o -7 3 1 3871.35 3990.47 95.07 o -5 3 1 8203.63 7644.49 124.04 o -3 3 1 2918.12 2892.42 75.41 o -1 3 1 20414.66 19551.10 324.65 o 1 3 1 2191.54 2067.49 45.88 o 3 3 1 10808.80 10506.32 144.47 o 5 3 1 1890.96 1811.31 66.43 o 7 3 1 6048.32 5610.20 117.52 o 9 3 1 4551.73 4743.25 116.94 o 11 3 1 5312.81 5251.43 129.90 o 13 3 1 2852.79 2666.41 98.97 o 15 3 1 412.01 464.48 20.49 o 17 3 1 1358.65 1333.32 64.59 o 19 3 1 9.06 8.91 6.23 o 21 3 1 983.70 888.56 31.18 o 23 3 1 1.90 -6.68 6.68 o 25 3 1 987.04 938.41 39.19 o 27 3 1 180.19 188.80 10.69 o 29 3 1 9.48 29.83 12.91 o 31 3 1 88.61 92.17 13.36 o -32 4 1 25.51 31.17 13.36 o -30 4 1 295.54 324.62 18.26 o -28 4 1 435.66 438.18 14.70 o -26 4 1 89.24 76.14 8.91 o -24 4 1 0.03 -6.68 6.68 o -22 4 1 180.52 229.32 11.58 o -20 4 1 2686.72 2476.91 73.98 o -18 4 1 1014.72 945.17 32.07 o -16 4 1 238.52 216.86 10.24 o -14 4 1 634.91 628.42 26.28 o -12 4 1 9.52 10.69 5.34 o -10 4 1 1669.47 1698.20 80.65 o -8 4 1 8235.32 7819.44 154.70 o -6 4 1 14216.36 14404.23 197.40 o -4 4 1 1904.72 2075.33 77.56 o -2 4 1 3416.02 3552.12 95.03 o 0 4 1 0.08 5.12 2.83 o 2 4 1 13261.21 12823.45 180.33 o 4 4 1 7130.12 7317.02 138.56 o 6 4 1 46.39 27.61 5.34 o 8 4 1 2258.09 2195.70 90.48 o 10 4 1 362.90 375.41 12.91 o 12 4 1 247.51 223.99 9.80 o 14 4 1 549.60 630.61 22.71 o 16 4 1 2867.47 2945.69 88.25 o 18 4 1 89.78 94.84 8.91 o 20 4 1 101.96 90.84 8.91 o 22 4 1 44.04 65.90 8.46 o 24 4 1 12.33 18.26 7.57 o 26 4 1 81.75 87.72 9.35 o 28 4 1 5.98 -3.12 11.13 o 30 4 1 5.60 -1.78 11.58 o -29 5 1 10.23 22.71 11.13 o -27 5 1 324.76 333.97 12.91 o -25 5 1 67.70 86.38 8.91 o -23 5 1 200.15 215.07 11.58 o -21 5 1 101.67 91.28 8.91 o -19 5 1 154.56 147.83 9.80 o -17 5 1 1094.80 1073.90 36.08 o -15 5 1 49.90 61.00 8.01 o -13 5 1 2331.29 2195.69 84.67 o -11 5 1 489.14 415.95 17.37 o -9 5 1 1251.09 1447.84 48.11 o -7 5 1 4100.32 3739.27 114.64 o -5 5 1 178.34 257.38 11.13 o -3 5 1 446.79 448.02 15.59 o -1 5 1 9743.89 9960.70 127.78 o 1 5 1 11340.50 10702.74 133.09 o 3 5 1 3342.76 3770.83 113.71 o 5 5 1 2659.77 2506.61 97.18 o 7 5 1 1925.97 2026.67 89.12 o 9 5 1 8100.07 7889.59 151.88 o 11 5 1 3388.43 3433.76 101.65 o 13 5 1 283.48 204.84 10.69 o 15 5 1 3.25 -3.12 6.68 o 17 5 1 2.58 -4.90 6.23 o 19 5 1 138.77 126.01 9.80 o 21 5 1 2.07 4.90 7.57 o 23 5 1 352.71 405.22 14.25 o 25 5 1 105.85 79.70 8.91 o 27 5 1 719.39 707.64 24.49 o 29 5 1 300.28 368.25 20.48 o -28 6 1 212.39 195.03 16.48 o -26 6 1 140.36 152.73 15.58 o -24 6 1 1191.83 1228.40 31.62 o -22 6 1 1.05 -7.57 7.57 o -20 6 1 899.27 917.02 36.97 o -18 6 1 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2213.75 2272.97 75.31 o -1 7 1 132.66 164.99 11.13 o 1 7 1 1628.04 1595.51 55.69 o 3 7 1 232.50 267.62 11.58 o 5 7 1 1751.96 1874.73 70.39 o 7 7 1 925.33 936.65 31.18 o 9 7 1 60.87 65.45 9.35 o 11 7 1 0.31 -0.45 7.57 o 13 7 1 93.51 68.13 9.80 o 15 7 1 1664.86 1804.14 50.34 o 17 7 1 11.63 4.90 7.57 o 19 7 1 70.41 55.21 8.91 o 21 7 1 189.57 159.85 10.69 o 23 7 1 258.32 325.06 19.59 o -22 8 1 1.99 16.92 12.47 o -20 8 1 184.62 199.48 16.92 o -18 8 1 446.08 471.58 14.25 o -16 8 1 582.04 627.46 17.81 o -14 8 1 1256.58 1269.41 36.97 o -12 8 1 149.76 166.53 11.13 o -10 8 1 411.60 408.35 14.25 o -8 8 1 37.19 46.31 8.91 o -6 8 1 1614.63 1570.28 53.01 o -4 8 1 113.45 153.62 10.69 o -2 8 1 419.38 460.01 15.59 o 0 8 1 632.13 634.13 13.99 o 2 8 1 88.55 80.15 9.35 o 4 8 1 15.95 40.07 9.80 o 6 8 1 1054.48 1156.24 42.31 o 8 8 1 2915.09 2926.45 59.71 o 10 8 1 133.55 116.66 10.69 o 12 8 1 7.92 5.79 8.46 o 14 8 1 1.93 -6.23 8.01 o 16 8 1 493.52 568.66 23.60 o 18 8 1 14.93 23.15 11.58 o 20 8 1 191.82 189.24 16.48 o -19 9 1 249.43 259.60 19.59 o -17 9 1 3.58 18.70 11.58 o -15 9 1 448.73 489.39 20.48 o -13 9 1 2213.82 2336.68 39.20 o -11 9 1 24.51 28.50 8.91 o -9 9 1 1006.62 1114.77 31.62 o -7 9 1 219.84 267.61 12.02 o -5 9 1 1274.76 1252.94 36.08 o -3 9 1 2.11 14.69 7.12 o -1 9 1 1164.10 1263.43 25.83 o 1 9 1 1148.82 1278.95 26.13 o 3 9 1 0.30 7.12 7.12 o 5 9 1 309.87 329.52 12.47 o 7 9 1 3.75 -1.34 7.12 o 9 9 1 0.72 6.23 7.12 o 11 9 1 36.07 37.40 8.46 o 13 9 1 964.33 982.47 27.17 o 15 9 1 589.66 624.34 23.16 o 17 9 1 231.81 203.05 17.81 o -12 10 1 9.62 15.58 14.69 o -10 10 1 43.17 45.86 13.36 o -8 10 1 364.90 402.10 20.04 o -6 10 1 1148.12 1142.85 27.61 o -4 10 1 411.13 488.05 20.48 o -2 10 1 191.67 209.73 15.58 o 0 10 1 87.30 115.60 17.81 o 2 10 1 286.01 294.34 17.81 o 4 10 1 187.75 186.13 16.03 o 6 10 1 534.57 556.64 21.38 o 8 10 1 832.13 936.56 26.28 o 10 10 1 18.83 16.92 12.91 o 12 10 1 58.25 55.66 14.69 o -34 0 2 473.71 349.57 19.59 o -32 0 2 2260.79 2162.07 37.87 o -30 0 2 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