#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/12/2011227.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_2011227_Fobs loop_ _publ_author_name 'Seela, Frank' 'He, Yang' 'Reuter, Hans' 'Heithoff, Eva-Maria' _publ_section_title ; 2'-Deoxy-5-methylisocytidine ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 989 _journal_page_last 991 _journal_volume 56 _journal_year 2000 _space_group_IT_number 146 _symmetry_space_group_name_Hall 'R 3' _symmetry_space_group_name_H-M 'R 3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 16.6115 _cell_length_b 16.6115 _cell_length_c 10.6471 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.8421 _[local]_cod_data_source_file jz1402Ibsup2.hkl _[local]_cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' Y001h in R3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 334.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 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 -1 2 0 1194.19 1226.60 27.97 o 0 3 0 111878.97 115121.84 485.13 o -2 4 0 20118.25 17677.66 176.73 o -4 5 0 4677.00 4034.16 82.08 o -1 5 0 44.20 67.62 4.64 o -3 6 0 3349.21 3435.84 66.57 o 0 6 0 2660.36 2557.07 41.89 o -5 7 0 4139.60 4297.22 70.58 o -2 7 0 561.10 554.54 9.95 o -7 8 0 4244.81 4190.01 79.85 o -4 8 0 1628.99 1771.45 30.54 o -1 8 0 1406.50 1385.91 24.56 o -6 9 0 640.86 624.81 11.28 o -3 9 0 1617.95 1563.31 26.55 o 0 9 0 2205.30 2201.87 34.53 o -8 10 0 1566.84 1534.45 25.88 o -5 10 0 87.39 84.20 7.29 o -2 10 0 481.24 464.88 11.94 o -10 11 0 369.29 342.82 9.28 o -7 11 0 2721.56 2656.74 51.14 o -4 11 0 235.24 245.32 8.62 o -1 11 0 2748.08 2811.12 45.82 o -9 12 0 986.42 940.61 17.25 o -6 12 0 1059.29 939.35 15.92 o -3 12 0 552.59 521.24 11.94 o 0 12 0 56.64 52.37 6.63 o -11 13 0 1620.16 1559.31 27.87 o -8 13 0 99.31 90.83 7.29 o -5 13 0 69.16 77.57 7.29 o -2 13 0 651.44 653.23 11.27 o -13 14 0 232.98 236.69 7.96 o -10 14 0 61.05 37.79 7.29 o -7 14 0 893.27 913.98 13.93 o -4 14 0 115.34 104.75 7.29 o -1 14 0 540.87 616.70 11.27 o -12 15 0 13.79 15.25 5.97 o -9 15 0 1122.85 1117.03 19.24 o -6 15 0 559.08 567.63 10.61 o -3 15 0 84.48 76.90 6.63 o 0 15 0 37.72 50.38 7.96 o -14 16 0 211.02 212.82 12.60 o -11 16 0 81.85 84.20 9.94 o -8 16 0 246.51 247.97 7.96 o -5 16 0 105.51 100.77 10.61 o -2 16 0 8.68 -3.98 8.62 o -16 17 0 196.73 182.98 12.60 o -13 17 0 50.88 62.98 9.94 o -10 17 0 34.30 23.20 8.62 o -7 17 0 14.67 5.30 9.28 o -4 17 0 158.63 173.04 11.93 o -1 17 0 153.03 156.46 11.93 o -15 18 0 74.70 100.77 19.23 o -12 18 0 94.31 80.88 15.25 o -9 18 0 636.55 675.06 23.21 o -6 18 0 137.96 174.36 17.90 o -3 18 0 28.45 44.42 14.58 o -14 19 0 64.84 60.33 15.25 o -11 19 0 12.40 7.29 14.58 o -8 19 0 27.77 15.25 15.25 o -5 19 0 20.21 32.48 14.58 o -1 1 1 5980.55 6128.39 76.63 o -3 2 1 2936.14 2749.53 72.06 o 0 2 1 1657.16 1440.33 27.97 o -5 3 1 57685.51 60802.19 987.80 o -2 3 1 1446.27 1201.72 29.26 o 1 3 1 48962.29 48583.38 819.83 o -7 4 1 7532.02 8429.96 134.31 o -4 4 1 3316.01 3237.05 104.61 o -1 4 1 3564.98 3998.95 93.37 o 2 4 1 18624.86 17069.77 336.11 o -9 5 1 8188.48 7761.97 131.49 o -6 5 1 4954.81 5165.55 146.67 o -3 5 1 5913.47 5935.98 111.65 o 0 5 1 16182.39 15562.77 173.16 o 3 5 1 24283.55 22891.30 430.35 o -11 6 1 2553.78 2522.95 87.00 o -8 6 1 11310.84 11934.19 205.59 o -5 6 1 13638.52 15651.52 290.84 o -2 6 1 9218.39 9696.52 144.10 o 1 6 1 1353.92 1457.07 40.49 o 4 6 1 765.99 673.26 14.59 o -13 7 1 63.37 57.01 9.94 o -10 7 1 394.43 362.73 11.94 o -7 7 1 957.93 1038.41 26.54 o -4 7 1 1427.64 1489.86 40.50 o -1 7 1 502.27 431.78 10.61 o 2 7 1 3013.55 2974.44 89.05 o 5 7 1 938.69 998.97 34.49 o -15 8 1 1671.84 1782.20 35.83 o -12 8 1 793.48 743.52 17.91 o -9 8 1 400.92 346.82 12.60 o -6 8 1 1206.56 1148.78 28.54 o -3 8 1 2331.91 2327.93 60.46 o 0 8 1 1061.12 1130.61 19.91 o 3 8 1 739.73 802.55 21.89 o 6 8 1 585.98 520.57 14.59 o -17 9 1 385.57 330.20 17.90 o -14 9 1 431.29 376.63 13.26 o -11 9 1 1456.98 1558.71 37.82 o -8 9 1 2729.38 2721.74 77.06 o -5 9 1 2637.85 2745.28 80.39 o -2 9 1 944.73 958.00 24.55 o 1 9 1 204.44 205.54 11.27 o 4 9 1 1185.64 1115.82 34.50 o 7 9 1 22.66 23.87 7.96 o -16 10 1 258.64 270.51 19.89 o -13 10 1 183.62 187.63 11.27 o -10 10 1 560.92 611.45 23.87 o -7 10 1 22.09 24.53 7.96 o -4 10 1 520.24 562.39 15.25 o -1 10 1 8.94 25.85 8.62 o 2 10 1 1568.65 1583.25 45.12 o 5 10 1 2103.64 2121.70 36.50 o -15 11 1 23.02 37.12 8.62 o -12 11 1 1047.76 1115.73 22.55 o -9 11 1 289.77 344.13 12.60 o -6 11 1 787.88 732.94 17.25 o -3 11 1 1360.90 1380.16 29.20 o 0 11 1 367.36 404.48 10.61 o 3 11 1 578.90 607.43 15.25 o 6 11 1 282.41 226.09 16.58 o -17 12 1 475.11 472.11 20.56 o -14 12 1 214.58 214.81 11.27 o -11 12 1 681.98 706.30 17.91 o -8 12 1 31.07 38.45 9.28 o -5 12 1 339.19 377.29 13.92 o -2 12 1 393.19 395.20 13.92 o 1 12 1 477.70 446.27 14.59 o 4 12 1 43.66 46.41 13.26 o -16 13 1 209.43 259.89 15.91 o -13 13 1 785.83 745.44 15.92 o -10 13 1 103.54 96.79 9.94 o -7 13 1 118.74 86.85 9.94 o -4 13 1 183.30 147.19 11.27 o -1 13 1 449.69 511.24 14.59 o 2 13 1 98.53 61.66 13.92 o -15 14 1 115.58 107.40 14.59 o -12 14 1 189.23 219.45 11.27 o -9 14 1 117.85 100.11 9.94 o -6 14 1 1471.67 1527.98 30.52 o -3 14 1 400.30 461.50 13.92 o 0 14 1 245.12 289.74 12.60 o 3 14 1 225.89 230.72 17.24 o -17 15 1 27.36 32.48 13.26 o -14 15 1 22.88 25.85 12.60 o -11 15 1 188.67 222.77 11.27 o -8 15 1 744.45 692.37 15.92 o -5 15 1 162.11 166.41 10.61 o -2 15 1 270.83 281.12 16.58 o 1 15 1 69.51 83.53 15.25 o -16 16 1 36.38 64.31 17.90 o -13 16 1 189.12 176.36 17.90 o -10 16 1 284.09 255.26 15.91 o -7 16 1 184.68 149.17 9.94 o -4 16 1 500.71 582.19 20.56 o -1 16 1 107.92 120.00 15.25 o -15 17 1 144.52 157.79 17.90 o -12 17 1 129.16 147.18 15.25 o -9 17 1 127.45 127.29 14.59 o -6 17 1 59.28 98.78 15.25 o -3 17 1 221.74 238.02 17.24 o 0 17 1 251.39 273.82 13.92 o -14 18 1 22.77 16.57 13.92 o -11 18 1 113.48 104.09 15.91 o -8 18 1 98.52 118.67 16.57 o -5 18 1 90.77 111.38 15.25 o -13 19 1 9.29 15.25 15.25 o -10 19 1 55.99 60.33 13.92 o -7 19 1 25.37 47.07 13.92 o 0 1 2 11104.22 10403.98 114.14 o -2 2 2 1590.71 1512.16 34.58 o 1 2 2 2735.89 2634.94 77.93 o -4 3 2 4854.73 4658.50 125.51 o -1 3 2 1349.50 1364.84 31.89 o 2 3 2 2722.48 2634.34 82.49 o -6 4 2 1546.20 1460.94 39.18 o -3 4 2 1974.10 1820.97 43.21 o 0 4 2 3305.22 3153.72 66.59 o 3 4 2 279.31 258.61 9.28 o -8 5 2 1421.21 1301.64 32.52 o -5 5 2 12365.75 11748.13 221.88 o -2 5 2 192.16 168.43 7.29 o 1 5 2 3645.27 3206.38 91.84 o 4 5 2 4311.69 3962.10 88.48 o -10 6 2 2735.63 2889.52 75.06 o -7 6 2 3337.30 3405.42 88.44 o -4 6 2 9040.01 9448.60 145.29 o -1 6 2 1273.57 1425.24 37.84 o 2 6 2 2430.71 2324.45 59.79 o 5 6 2 390.19 423.72 13.26 o -12 7 2 334.44 291.75 13.92 o -9 7 2 2274.18 2705.52 73.05 o -6 7 2 1279.11 1336.07 36.50 o -3 7 2 1163.99 1038.68 25.22 o 0 7 2 384.59 475.48 8.62 o 3 7 2 1853.94 1936.35 61.07 o 6 7 2 1498.81 1425.89 40.47 o -14 8 2 139.91 145.19 10.61 o -11 8 2 2068.19 1959.64 45.14 o -8 8 2 314.51 338.84 11.27 o -5 8 2 7190.00 7475.86 124.09 o -2 8 2 1204.15 1157.35 29.86 o 1 8 2 188.42 179.68 10.61 o 4 8 2 130.47 118.67 10.61 o 7 8 2 521.88 563.64 14.59 o -16 9 2 155.84 179.67 14.59 o -13 9 2 29.96 33.81 8.62 o -10 9 2 462.64 523.88 17.24 o -7 9 2 1236.25 1341.06 33.18 o -4 9 2 2783.47 2870.94 79.07 o -1 9 2 356.07 354.76 11.94 o 2 9 2 1264.71 1217.46 33.84 o 5 9 2 905.68 843.66 18.57 o 8 9 2 392.54 411.76 19.23 o -15 10 2 195.18 160.44 10.61 o -12 10 2 1725.85 1974.23 77.64 o -9 10 2 2609.31 2821.10 64.42 o -6 10 2 874.81 790.72 19.24 o -3 10 2 27.81 19.89 7.96 o 0 10 2 755.36 707.69 12.60 o 3 10 2 1817.96 1814.97 41.81 o 6 10 2 396.52 417.06 18.57 o -17 11 2 91.72 82.87 15.91 o -14 11 2 136.35 135.25 9.94 o -11 11 2 122.15 99.45 10.61 o -8 11 2 203.15 237.36 11.93 o -5 11 2 2893.17 2783.78 73.73 o -2 11 2 2522.29 2292.14 59.10 o 1 11 2 3554.66 3278.24 57.13 o 4 11 2 525.31 582.21 14.59 o -16 12 2 125.43 115.36 13.92 o -13 12 2 1428.63 1380.61 34.50 o -10 12 2 318.47 253.29 11.93 o -7 12 2 864.26 866.92 20.56 o -4 12 2 476.64 496.68 14.59 o -1 12 2 2238.08 2117.47 47.13 o 2 12 2 322.66 305.66 12.60 o 5 12 2 525.31 506.60 21.22 o -15 13 2 340.21 358.70 18.57 o -12 13 2 393.84 463.49 13.92 o -9 13 2 242.18 253.94 12.60 o -6 13 2 134.56 154.47 11.27 o -3 13 2 2134.07 2014.41 44.47 o 0 13 2 686.00 757.34 11.27 o 3 13 2 166.99 228.07 16.57 o -17 14 2 8.54 4.64 12.60 o -14 14 2 232.26 228.74 17.24 o -11 14 2 815.78 840.96 18.57 o -8 14 2 1436.07 1460.26 37.15 o -5 14 2 1286.17 1223.96 27.20 o -2 14 2 326.81 332.85 12.60 o 1 14 2 126.07 131.93 16.57 o -16 15 2 58.04 70.27 14.58 o -13 15 2 279.07 275.82 16.58 o -10 15 2 159.45 150.50 9.94 o -7 15 2 361.23 422.37 12.60 o -4 15 2 239.89 271.83 11.27 o -1 15 2 13.45 26.52 13.26 o 2 15 2 47.39 75.58 15.91 o -15 16 2 8.77 26.52 13.26 o -12 16 2 392.59 405.79 19.23 o -9 16 2 768.30 795.82 22.55 o -6 16 2 347.56 393.85 18.57 o -3 16 2 388.54 346.78 17.90 o 0 16 2 98.41 106.74 11.27 o -14 17 2 120.53 116.02 15.91 o -11 17 2 272.82 242.00 16.58 o -8 17 2 175.69 171.05 15.91 o -5 17 2 31.13 19.23 14.58 o -2 17 2 193.70 165.08 17.24 o -13 18 2 46.33 2.65 13.92 o -10 18 2 11.92 15.25 13.26 o -7 18 2 80.16 61.65 13.92 o -4 18 2 141.34 189.61 17.90 o -12 19 2 48.87 27.84 13.92 o -9 19 2 20.87 29.17 14.58 o -6 19 2 213.71 247.96 19.23 o 0 0 3 25245.96 23386.87 222.00 o 1 1 3 3607.99 3226.42 86.64 o -1 2 3 8568.50 8174.75 133.59 o 2 2 3 164.18 149.85 7.29 o -3 3 3 2680.75 2873.84 86.48 o 0 3 3 499.22 498.18 9.29 o 3 3 3 6534.85 7291.14 182.83 o -5 4 3 1056.87 935.13 23.23 o -2 4 3 2506.86 2214.37 51.20 o 1 4 3 1378.38 1305.25 43.82 o 4 4 3 3968.62 4213.45 92.45 o -7 5 3 1627.45 1580.72 37.84 o -4 5 3 2893.59 2788.32 81.79 o -1 5 3 424.75 460.28 12.60 o 2 5 3 8466.83 8776.35 132.25 o 5 5 3 763.62 817.17 19.24 o -9 6 3 2686.70 2677.65 92.33 o -6 6 3 5621.48 6149.57 114.61 o -3 6 3 6068.90 5791.14 111.38 o 0 6 3 7994.10 8646.17 106.84 o 3 6 3 2558.63 2538.57 82.36 o 6 6 3 42.49 41.10 8.62 o -11 7 3 39.38 10.61 8.62 o -8 7 3 675.96 739.56 16.58 o -5 7 3 2254.87 2338.19 57.79 o -2 7 3 1591.92 1773.86 43.15 o 1 7 3 1926.26 1919.40 43.15 o 4 7 3 290.44 302.35 11.93 o 7 7 3 38.84 9.94 8.62 o -13 8 3 642.59 546.45 14.59 o -10 8 3 1335.53 1289.23 31.85 o -7 8 3 1127.05 1206.93 29.86 o -4 8 3 3649.64 3929.74 101.07 o -1 8 3 2775.65 2800.94 75.07 o 2 8 3 256.26 287.76 11.93 o 5 8 3 52.10 51.05 9.94 o 8 8 3 139.56 100.77 13.92 o -15 9 3 229.67 196.91 10.61 o -12 9 3 116.44 138.56 10.61 o -9 9 3 845.37 884.19 22.55 o -6 9 3 816.01 916.73 22.55 o -3 9 3 2308.41 2115.08 63.09 o 0 9 3 822.48 819.18 15.92 o 3 9 3 2440.11 2455.70 51.78 o 6 9 3 744.29 717.56 15.25 o -17 10 3 212.67 216.80 16.57 o -14 10 3 309.47 341.46 15.25 o -11 10 3 6.92 12.60 8.62 o -8 10 3 10.47 -3.98 8.62 o -5 10 3 10.69 2.65 7.96 o -2 10 3 1017.53 1103.87 25.87 o 1 10 3 242.00 223.44 12.60 o 4 10 3 449.85 523.84 14.59 o 7 10 3 18.26 65.63 15.25 o -16 11 3 134.53 102.10 13.92 o -13 11 3 15.10 35.14 8.62 o -10 11 3 1471.12 1380.78 33.18 o -7 11 3 1704.35 1825.72 53.76 o -4 11 3 1451.95 1485.69 36.50 o -1 11 3 760.07 800.52 18.57 o 2 11 3 241.87 227.41 11.93 o 5 11 3 157.44 120.66 14.59 o -15 12 3 16.85 19.89 12.60 o -12 12 3 12.88 16.57 8.62 o -9 12 3 62.23 55.03 11.93 o -6 12 3 1102.42 1085.28 23.22 o -3 12 3 1361.63 1379.34 32.51 o 0 12 3 629.70 608.11 11.94 o 3 12 3 521.27 444.28 19.23 o -17 13 3 43.09 4.64 13.92 o -14 13 3 107.44 129.94 14.59 o -11 13 3 275.15 307.64 11.93 o -8 13 3 557.79 497.35 14.59 o -5 13 3 1028.04 986.35 21.89 o -2 13 3 638.46 690.35 15.25 o 1 13 3 238.12 216.14 16.58 o 4 13 3 13.42 1.33 13.26 o -16 14 3 29.50 27.84 13.26 o -13 14 3 473.37 478.08 19.23 o -10 14 3 238.07 300.34 13.26 o -7 14 3 568.09 543.77 14.59 o -4 14 3 411.86 425.03 13.26 o -1 14 3 367.56 404.46 17.90 o 2 14 3 11.09 19.89 13.92 o -15 15 3 190.62 215.47 16.57 o -12 15 3 1049.74 1007.50 24.54 o -9 15 3 889.87 856.23 19.23 o -6 15 3 481.40 499.97 14.59 o -3 15 3 55.06 22.54 11.27 o 0 15 3 0.67 4.64 9.94 o -17 16 3 23.85 -7.29 13.26 o -14 16 3 32.88 58.34 12.60 o -11 16 3 30.63 27.18 12.60 o -8 16 3 195.07 184.97 15.25 o -5 16 3 0.47 -3.98 13.92 o -2 16 3 38.48 41.10 13.26 o 1 16 3 13.15 19.89 15.91 o -16 17 3 260.20 307.63 19.23 o -13 17 3 563.20 598.11 23.21 o -10 17 3 373.02 354.07 18.57 o -7 17 3 7.90 29.83 12.60 o -4 17 3 47.30 79.55 13.92 o -1 17 3 27.25 1.33 13.26 o -12 18 3 496.31 564.94 23.21 o -9 18 3 277.57 269.18 19.23 o -6 18 3 35.70 47.73 15.91 o -11 19 3 41.75 43.75 14.58 o -8 19 3 60.82 54.36 15.91 o -1 1 4 2221.24 2028.63 57.16 o -3 2 4 7001.51 7623.16 128.26 o 0 2 4 1949.28 2085.57 35.21 o -5 3 4 1600.31 1655.87 55.11 o -2 3 4 8357.54 8231.70 133.13 o 1 3 4 256.30 206.22 13.26 o -7 4 4 1925.37 1922.20 51.79 o -4 4 4 1001.23 1140.70 31.85 o -1 4 4 5357.06 5757.49 113.31 o 2 4 4 447.67 502.03 11.94 o -9 5 4 1181.29 1235.40 29.19 o -6 5 4 1606.13 1743.24 41.16 o -3 5 4 2953.46 3119.87 82.43 o 0 5 4 617.07 654.01 13.27 o 3 5 4 919.69 863.07 42.46 o -11 6 4 1321.75 1372.72 33.17 o -8 6 4 160.27 112.71 9.28 o -5 6 4 738.75 839.14 21.23 o -2 6 4 1208.72 1120.87 29.20 o 1 6 4 882.47 878.33 27.20 o 4 6 4 28.18 24.53 8.62 o -13 7 4 324.47 298.37 11.93 o -10 7 4 1126.74 1202.77 27.86 o -7 7 4 3381.51 3458.69 81.08 o -4 7 4 3972.89 4250.53 90.45 o -1 7 4 2661.66 2674.52 77.72 o 2 7 4 537.13 565.69 14.59 o 5 7 4 246.86 212.83 11.93 o -15 8 4 34.45 39.11 13.26 o -12 8 4 34.07 52.37 9.28 o -9 8 4 1375.17 1358.92 31.19 o -6 8 4 1095.14 1044.30 27.20 o -3 8 4 2623.06 2433.12 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