#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/15/2011585.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_2011585_Fobs loop_ _publ_author_name 'Maulik, Prakas R.' 'Avasthi, Kamlakar' 'Sarkhel, Sanjay' 'Chandra, Tilak' 'Rawat, Diwan S.' 'Logsdon, Brad' 'Jacobson, Robert A.' _publ_section_title ; Disappearance of intramolecular stacking due to one-atom movement or increment of a `propylene linker' in pyrazolo[3,4-d]pyrimidine-based flexible models ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1361 _journal_page_last 1363 _journal_volume 56 _journal_year 2000 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_data_source_file vj11105sup3.hkl _[local]_cod_data_source_block 5 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 0 105.04 155.31 6.06 o 6 0 0 204.92 168.99 7.67 o 8 0 0 220056.08 223430.20 438.66 o 10 0 0 1386.81 1051.75 41.12 o 12 0 0 1611.08 1548.09 54.92 o 14 0 0 1514.82 1179.32 53.76 o 16 0 0 4672.26 3734.03 101.71 o 18 0 0 64.84 61.38 5.28 o 20 0 0 21.21 16.59 4.70 o 22 0 0 224.05 189.20 8.78 o 24 0 0 21.74 13.38 5.67 o 26 0 0 16.62 15.36 6.05 o 28 0 0 8.59 16.99 6.21 o 30 0 0 119.36 115.98 9.16 o 32 0 0 182.07 229.27 11.96 o 34 0 0 12.04 6.02 6.83 o 1 1 0 2347.40 2309.33 47.15 o 3 1 0 25906.53 21287.40 1368.46 o 5 1 0 28775.10 24576.84 665.57 o 7 1 0 15097.02 14893.80 181.24 o 9 1 0 419.42 494.12 25.96 o 11 1 0 125.74 188.11 10.34 o 13 1 0 1761.66 1641.32 43.21 o 15 1 0 808.49 778.61 28.01 o 17 1 0 1463.82 1263.25 38.30 o 19 1 0 2723.22 2331.01 66.52 o 21 1 0 76.03 69.34 5.92 o 23 1 0 785.97 702.99 22.09 o 25 1 0 141.76 123.64 6.01 o 27 1 0 12.87 12.85 4.29 o 29 1 0 95.33 102.21 6.51 o 31 1 0 19.73 23.30 5.40 o 33 1 0 0.52 10.70 4.89 o 0 2 0 17632.88 16273.97 97.55 o 2 2 0 5422.47 4883.17 117.13 o 4 2 0 116.23 87.08 6.24 x 6 2 0 2688.84 2347.64 124.82 o 8 2 0 198.70 161.52 5.41 o 10 2 0 101.21 89.74 3.51 o 12 2 0 731.03 728.36 19.54 o 14 2 0 192.76 162.09 6.03 o 16 2 0 95.34 99.90 3.64 o 18 2 0 230.31 239.11 12.97 o 20 2 0 776.92 727.15 26.07 o 22 2 0 50.01 49.46 5.85 o 24 2 0 7.06 5.07 4.05 o 26 2 0 239.91 207.14 17.32 o 28 2 0 21.66 10.41 4.68 o 30 2 0 6.23 7.13 4.49 o 32 2 0 4.15 3.44 4.22 o 1 3 0 85.27 60.87 1.99 o 3 3 0 6135.41 5198.16 295.30 o 5 3 0 1767.89 1731.76 67.76 o 7 3 0 641.12 430.77 30.17 o 9 3 0 1163.27 1181.50 36.83 o 11 3 0 3219.51 3154.98 114.23 o 13 3 0 1062.19 894.09 24.20 o 15 3 0 46.15 65.20 6.18 o 17 3 0 2.85 2.81 2.63 o 19 3 0 308.22 290.50 10.67 o 21 3 0 299.02 358.25 39.68 o 23 3 0 159.51 167.43 6.29 o 25 3 0 74.52 68.63 7.70 o 27 3 0 0.69 0.00 0.01 o 29 3 0 274.36 299.93 10.42 o 31 3 0 27.25 32.79 8.00 o 0 4 0 97747.70 86123.58 4215.36 o 2 4 0 2.13 12.39 8.30 o 4 4 0 219.05 248.54 12.07 o 6 4 0 1577.54 1353.73 65.44 o 8 4 0 7390.95 7445.48 384.39 o 10 4 0 6560.34 5563.81 295.99 o 12 4 0 317.66 302.37 9.41 o 14 4 0 322.80 361.08 16.40 o 16 4 0 947.86 749.60 21.81 o 18 4 0 329.86 309.67 13.80 o 20 4 0 6.72 1.57 3.39 o 22 4 0 134.05 139.73 5.75 o 24 4 0 5.53 11.06 7.72 o 26 4 0 302.38 320.61 10.45 o 28 4 0 1.04 3.24 8.64 o 30 4 0 4.77 0.52 3.31 o 1 5 0 2.28 16.27 2.94 o 3 5 0 2000.15 1869.62 59.80 o 5 5 0 637.27 529.84 25.61 o 7 5 0 1601.37 1679.42 63.87 o 9 5 0 608.25 689.73 35.13 o 11 5 0 384.56 369.25 12.26 o 13 5 0 1386.20 1368.14 62.35 o 15 5 0 487.70 463.29 32.18 o 17 5 0 47.69 33.00 4.68 o 19 5 0 450.06 440.08 31.37 o 21 5 0 285.36 292.94 20.07 o 23 5 0 193.51 169.96 9.82 o 25 5 0 38.70 25.12 5.66 o 27 5 0 0.00 6.70 5.13 o 29 5 0 39.88 55.57 6.61 o 0 6 0 143.43 148.28 5.11 o 2 6 0 203.59 154.58 5.06 o 4 6 0 9.37 7.51 3.13 o 6 6 0 410.83 362.28 13.65 o 8 6 0 8.33 15.64 3.58 o 10 6 0 35.61 29.30 4.28 o 12 6 0 1.99 1.61 2.95 o 14 6 0 354.07 371.63 29.76 o 16 6 0 52.90 26.11 4.78 o 18 6 0 496.72 437.93 22.01 o 20 6 0 50.58 52.71 5.69 o 22 6 0 327.25 325.64 18.42 o 24 6 0 1.99 9.06 6.75 o 26 6 0 323.67 300.89 9.70 o 1 7 0 215.04 211.27 5.12 o 3 7 0 220.97 265.41 23.86 o 5 7 0 1202.39 983.64 51.89 o 7 7 0 138.61 127.24 5.69 o 9 7 0 485.22 442.92 18.29 o 11 7 0 369.76 376.56 20.76 o 13 7 0 573.81 527.38 17.87 o 15 7 0 185.92 183.77 16.06 o 17 7 0 0.80 2.83 3.98 o 19 7 0 103.01 126.00 12.14 o 21 7 0 52.15 48.31 6.33 o 23 7 0 182.32 225.24 9.57 o 0 8 0 1056.98 1125.43 32.03 o 2 8 0 2484.47 1991.23 138.58 o 4 8 0 273.02 277.13 18.71 o 6 8 0 174.79 128.49 6.27 o 8 8 0 189.43 198.21 11.89 o 10 8 0 1406.99 1429.45 39.33 o 12 8 0 0.75 2.22 5.03 o 14 8 0 5.44 5.13 4.41 o 16 8 0 467.69 464.19 17.55 o 18 8 0 9.10 10.78 7.84 o 20 8 0 91.64 84.00 7.24 o 1 9 0 24.69 13.51 3.55 o 3 9 0 58.08 50.87 5.68 o 5 9 0 44.71 57.58 6.04 o 7 9 0 79.29 57.49 6.08 o 9 9 0 31.29 36.65 5.55 o 11 9 0 60.92 90.52 6.59 o 13 9 0 177.79 204.67 8.00 o -33 1 1 122.55 103.94 9.17 o -31 1 1 164.58 149.97 7.59 o -29 1 1 110.73 93.50 6.29 o -27 1 1 48.60 47.59 5.24 o -25 1 1 774.84 762.48 28.04 o -23 1 1 766.57 747.53 22.78 o -21 1 1 52.46 51.92 5.21 o -19 1 1 34.34 12.33 4.08 o -17 1 1 118.37 114.50 4.55 o -15 1 1 7574.98 7199.95 119.02 o -13 1 1 2003.12 1830.09 42.79 o -11 1 1 30811.14 28441.13 358.54 o -9 1 1 5044.78 4789.02 58.80 o -7 1 1 5700.51 5582.45 249.70 o -5 1 1 86.74 94.26 3.36 o -3 1 1 11604.42 11853.87 109.98 o -1 1 1 11670.24 10732.56 131.04 o 1 1 1 42419.42 40995.27 2301.05 o 3 1 1 683.20 694.22 17.02 o 5 1 1 88224.52 83348.13 4258.88 o 7 1 1 37133.28 32666.31 864.82 o 9 1 1 7246.85 7561.21 81.64 o 11 1 1 81.52 31.28 2.41 o 13 1 1 91.54 137.74 5.21 o 15 1 1 3384.79 3146.85 136.34 o 17 1 1 4467.48 4223.12 324.14 o 19 1 1 29.79 32.93 3.87 o 21 1 1 1865.66 1781.95 49.34 o 23 1 1 183.31 163.14 13.81 o 25 1 1 61.71 61.66 5.06 o 27 1 1 79.11 80.36 5.99 o 29 1 1 0.82 2.48 4.67 o 31 1 1 138.80 154.09 18.55 o 33 1 1 14.01 14.33 8.72 o -34 2 1 262.04 273.28 10.65 o -32 2 1 1.79 0.00 0.01 o -30 2 1 2.10 4.56 4.11 o -28 2 1 16.52 18.09 4.91 o -26 2 1 20.05 15.93 7.23 o -24 2 1 2969.88 2850.37 86.22 o -22 2 1 67.92 58.65 4.42 o -20 2 1 98.73 99.11 4.36 o -18 2 1 2266.25 2089.92 232.06 o -16 2 1 616.11 577.21 21.62 o -14 2 1 216.06 164.52 14.58 o -12 2 1 666.10 639.24 37.22 o -10 2 1 0.29 12.94 11.03 o -8 2 1 188.86 150.89 5.67 o -6 2 1 1361.92 1320.79 130.54 x -4 2 1 21848.31 20157.75 586.77 o -2 2 1 30057.24 25150.78 132.32 o 0 2 1 5.81 15.43 8.45 x 2 2 1 646.60 775.06 35.25 x 4 2 1 3721.25 3824.17 89.22 o 6 2 1 15255.86 14018.34 319.08 o 8 2 1 19933.17 18352.89 131.97 o 10 2 1 661.83 603.19 16.88 o 12 2 1 410.35 315.78 10.15 o 14 2 1 354.83 301.38 8.76 o 16 2 1 149.21 117.19 3.95 o 18 2 1 1386.53 1432.46 43.07 o 20 2 1 36.93 43.21 4.47 o 22 2 1 88.54 84.23 4.91 o 24 2 1 319.30 326.43 9.99 o 26 2 1 126.29 130.55 5.90 o 28 2 1 0.60 3.86 6.16 o 30 2 1 172.62 176.50 7.59 o 32 2 1 0.15 1.82 5.49 o -31 3 1 4.75 3.59 4.18 o -29 3 1 49.18 47.01 5.29 o -27 3 1 31.29 38.21 5.11 o -25 3 1 6.73 15.43 6.01 o -23 3 1 27.29 21.26 4.71 o -21 3 1 1048.12 978.35 29.11 o -19 3 1 1.81 4.44 3.11 o -17 3 1 1202.57 1075.44 29.33 o -15 3 1 2081.58 1848.16 123.90 o -13 3 1 15.15 15.14 4.94 o -11 3 1 1008.76 1025.06 31.37 o -9 3 1 1619.64 1595.44 140.19 o -7 3 1 28.01 9.89 4.01 o -5 3 1 16702.57 16536.06 668.54 o -3 3 1 10357.37 10305.66 203.18 o -1 3 1 825.39 648.47 11.78 x 1 3 1 5602.60 5758.92 120.00 o 3 3 1 61.54 95.34 13.41 o 5 3 1 12347.30 11904.68 389.19 o 7 3 1 85.67 108.34 6.20 o 9 3 1 1156.09 1161.68 48.34 o 11 3 1 4457.65 4292.28 75.75 o 13 3 1 53.28 74.64 3.57 o 15 3 1 892.51 763.22 50.58 o 17 3 1 267.32 272.74 11.54 o 19 3 1 633.72 621.78 18.95 o 21 3 1 609.84 588.20 18.28 o 23 3 1 16.72 16.54 5.07 o 25 3 1 46.46 58.88 4.90 o 27 3 1 225.75 219.37 8.55 o 29 3 1 26.63 31.68 4.82 o 31 3 1 0.51 0.00 0.01 o -30 4 1 38.97 40.73 6.40 o -28 4 1 179.39 180.73 8.17 o -26 4 1 114.68 107.32 6.42 o -24 4 1 97.43 96.64 17.38 o -22 4 1 160.69 179.75 6.84 o -20 4 1 21.64 9.34 3.97 o -18 4 1 56.25 44.10 4.96 o -16 4 1 14.77 11.27 3.85 o -14 4 1 1164.92 1092.78 75.02 o -12 4 1 216.27 202.48 17.73 o -10 4 1 614.27 661.77 22.53 o -8 4 1 8353.38 8435.20 660.23 o -6 4 1 1611.18 1914.06 71.96 o -4 4 1 429.41 462.43 13.07 o -2 4 1 392.98 375.52 12.02 o 0 4 1 18863.65 19880.40 325.37 o 2 4 1 308.19 327.56 10.56 o 4 4 1 268.95 268.91 10.47 o 6 4 1 6163.35 5960.07 115.09 o 8 4 1 1217.26 1180.48 48.52 o 10 4 1 6.06 5.04 2.66 o 12 4 1 24.97 21.60 3.36 o 14 4 1 2095.34 2067.79 62.60 o 16 4 1 46.16 48.90 3.99 o 18 4 1 275.81 284.39 20.39 o 20 4 1 7.62 9.73 3.92 o 22 4 1 2.71 0.38 2.12 o 24 4 1 57.25 53.38 6.17 o 26 4 1 42.90 35.63 6.02 o 28 4 1 2.77 0.00 0.01 o 30 4 1 7.51 10.72 4.87 o -25 5 1 344.03 336.94 15.39 o -23 5 1 0.24 0.00 0.01 o -21 5 1 572.22 548.82 29.91 o -19 5 1 734.08 692.87 21.93 o -17 5 1 72.50 60.43 4.96 o -15 5 1 4556.33 4417.39 97.81 o -13 5 1 1423.82 1444.56 66.61 o -11 5 1 6752.77 6812.66 260.92 o -9 5 1 1593.22 1591.30 67.76 o -7 5 1 708.55 689.17 21.07 o -5 5 1 1147.40 854.54 23.30 o -3 5 1 165.23 240.77 40.83 o -1 5 1 117.68 130.35 5.69 o 1 5 1 5402.55 5663.75 129.00 o 3 5 1 90.26 71.64 3.96 o 5 5 1 5381.64 4970.72 88.45 o 7 5 1 0.49 0.00 0.01 o 9 5 1 1626.14 1564.85 51.78 o 11 5 1 140.87 95.94 4.52 o 13 5 1 0.90 0.00 0.01 o 15 5 1 459.94 405.14 34.26 o 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1140.09 1103.08 51.31 o -5 7 1 0.43 0.00 0.01 o -3 7 1 954.33 964.37 27.76 o -1 7 1 1.02 3.91 2.86 o 1 7 1 1072.37 1105.02 25.07 o 3 7 1 14.45 15.62 6.29 o 5 7 1 1542.13 1481.48 40.52 o 7 7 1 346.63 302.11 11.09 o 9 7 1 905.31 937.17 69.62 o 11 7 1 106.15 105.25 5.73 o 13 7 1 221.20 220.37 7.31 o 15 7 1 19.16 23.68 4.94 o 17 7 1 83.81 72.45 6.10 o 19 7 1 0.28 0.00 0.01 o 21 7 1 771.70 740.22 22.00 o 23 7 1 34.70 37.32 6.31 o 0 8 1 969.37 767.17 21.22 o 2 8 1 64.44 63.01 10.42 o 4 8 1 2.49 5.53 4.38 o 6 8 1 772.68 583.56 28.34 o 8 8 1 12.57 11.12 4.60 o 10 8 1 244.19 238.03 7.88 o 12 8 1 64.17 47.34 11.08 o 14 8 1 514.09 431.69 16.29 o 16 8 1 23.25 13.42 5.30 o 18 8 1 148.62 138.15 7.50 o 1 9 1 826.69 822.89 20.58 o 3 9 1 41.73 37.69 5.82 o 5 9 1 576.68 593.62 17.77 o 7 9 1 42.00 24.70 5.25 o 9 9 1 173.99 171.05 7.55 o 11 9 1 192.68 213.99 9.24 o 13 9 1 59.08 46.55 8.70 o -34 0 2 102.88 113.37 10.22 o -32 0 2 12.46 22.60 7.08 o -30 0 2 201.39 225.90 10.69 o -28 0 2 274.91 263.85 11.84 o -26 0 2 2396.38 2631.94 118.11 o -24 0 2 892.83 886.68 36.76 o -22 0 2 453.77 554.39 18.18 o -20 0 2 1249.43 1080.06 40.80 o -18 0 2 4350.67 4461.43 113.54 o -16 0 2 72.71 124.11 6.16 o -14 0 2 6001.21 5791.62 108.49 o -12 0 2 1118.67 1117.43 44.38 o -10 0 2 44891.57 41333.81 251.07 o -8 0 2 3322.36 3050.38 57.68 o -6 0 2 530.53 709.94 23.69 o -4 0 2 2084.70 1843.64 33.01 o -2 0 2 80289.09 86045.69 169.13 o 0 0 2 2444.71 2622.31 37.62 o 2 0 2 1218.77 1321.66 32.00 o 4 0 2 6043.96 6269.35 80.65 o 6 0 2 1031061.56 1238022.50 1254.22 o 8 0 2 3122.24 3318.24 74.05 o 10 0 2 7051.33 7074.90 120.77 o 12 0 2 5903.69 5967.49 119.50 o 14 0 2 86262.56 86695.95 522.48 o 16 0 2 1176.12 1118.14 40.09 o 18 0 2 900.40 896.93 34.43 o 20 0 2 2730.75 2445.13 102.46 o 22 0 2 925.72 855.62 35.93 o 24 0 2 15.85 22.00 6.04 o 26 0 2 302.89 286.84 15.13 o 28 0 2 8.27 28.52 6.59 o 30 0 2 17.91 14.05 6.83 o 32 0 2 30.51 47.97 8.46 o -35 1 2 2.93 2.90 3.87 o -33 1 2 259.45 259.69 11.46 o -31 1 2 420.83 421.47 16.97 o -29 1 2 72.87 84.61 5.64 o -27 1 2 139.10 151.02 9.86 o -25 1 2 496.88 514.88 17.10 o -23 1 2 5.84 10.64 3.35 o -21 1 2 24.18 32.79 3.48 o -19 1 2 928.98 925.65 40.53 o -17 1 2 16.65 32.86 2.75 o -15 1 2 513.77 468.73 14.09 o -13 1 2 3485.19 3010.21 128.21 o -11 1 2 18778.51 17358.53 966.03 o -9 1 2 1467.88 1317.76 30.11 o -7 1 2 9721.72 10419.84 156.73 o -5 1 2 4835.93 5414.75 50.14 o -3 1 2 36776.18 38108.87 599.49 o -1 1 2 4524.76 4998.39 178.29 o 1 1 2 19710.47 18330.33 769.11 o 3 1 2 56675.51 54355.64 7775.71 o 5 1 2 14705.14 14710.41 1227.08 o 7 1 2 6078.78 6209.94 498.10 o 9 1 2 30552.70 29493.63 963.25 o 11 1 2 16062.29 16785.54 138.44 o 13 1 2 2501.72 2760.96 225.00 o 15 1 2 1.04 3.66 2.72 o 17 1 2 697.37 645.29 18.07 o 19 1 2 7.05 6.23 3.20 o 21 1 2 59.10 67.27 4.68 o 23 1 2 419.09 432.32 15.54 o 25 1 2 141.73 125.60 6.06 o 27 1 2 15.69 12.83 5.29 o 29 1 2 33.47 36.40 6.05 o 31 1 2 49.74 48.27 6.08 o -34 2 2 47.08 32.34 6.63 o -32 2 2 20.06 12.98 5.76 o -30 2 2 0.20 5.64 7.39 o -28 2 2 1196.69 1254.09 35.32 o -26 2 2 115.85 136.02 5.95 o -24 2 2 77.97 111.83 5.33 o -22 2 2 0.27 0.59 2.29 o -20 2 2 897.31 905.30 25.07 o -18 2 2 150.60 120.77 6.21 o -16 2 2 62.79 60.10 3.02 o -14 2 2 2000.47 1929.31 116.47 o -12 2 2 13.37 30.16 5.27 o -10 2 2 25.96 24.31 1.98 o -8 2 2 1507.57 1793.68 54.23 o -6 2 2 8.66 4.69 3.66 o -4 2 2 0.05 53.19 33.54 o -2 2 2 1192.15 1236.89 48.26 o 0 2 2 16825.37 17403.69 402.03 o 2 2 2 664.17 785.55 30.54 o 4 2 2 3687.14 3584.51 69.40 o 6 2 2 12421.07 12462.35 172.13 o 8 2 2 26.38 37.36 2.41 o 10 2 2 4.15 0.46 1.96 o 12 2 2 278.34 236.83 7.30 o 14 2 2 722.56 703.24 19.84 o 16 2 2 6.97 1.19 2.66 o 18 2 2 4.10 5.09 2.71 o 20 2 2 210.60 180.92 7.93 o 22 2 2 9.10 8.05 3.52 o 24 2 2 13.73 15.00 4.80 o 26 2 2 34.62 30.40 5.39 o 28 2 2 0.64 13.53 4.72 o 30 2 2 5.01 3.22 4.62 o -33 3 2 8.09 8.14 5.61 o -31 3 2 2.60 0.00 0.01 o -29 3 2 370.52 364.49 13.69 o -27 3 2 83.15 80.91 5.79 o -25 3 2 177.26 160.20 9.23 o -23 3 2 979.69 1026.81 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