#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205116.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_2205116_Fobs loop_ _publ_author_name 'M\"uller, Jens' 'Freisinger, Eva' _publ_section_title ; [(1-Methylcytosine)~2~H]I, an asymmetric base pair ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o320 _journal_page_last o322 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.590 _cell_angle_gamma 90.000 _cell_length_a 7.1950 _cell_length_b 8.6290 _cell_length_c 11.5220 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.8299 _[local]_cod_data_source_file lh6348Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4a in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.17 _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+1/2, -z' 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 0 -10 0 51.52 69.96 28.17 o 1 -10 0 18.47 12.49 26.02 o 2 -10 0 476.12 429.00 30.21 o 1 -9 0 766.40 726.00 29.95 o 2 -9 0 5.52 -8.18 12.47 o 3 -9 0 364.38 328.93 21.73 o 4 -9 0 25.85 15.99 19.95 o 0 -8 0 672.13 642.18 34.08 o 1 -8 0 19.49 12.91 10.37 o 2 -8 0 671.06 690.41 20.88 o 3 -8 0 33.03 36.99 12.43 o 4 -8 0 274.61 273.38 15.87 o 5 -8 0 36.45 35.35 18.03 o 1 -7 0 615.46 619.79 20.58 o 2 -7 0 24.73 31.54 9.13 o 3 -7 0 984.71 1005.79 66.57 o 4 -7 0 37.31 46.73 10.69 o 5 -7 0 399.61 438.23 15.45 o 6 -7 0 81.35 68.00 12.82 o 0 -6 0 2029.69 2070.49 61.42 o 1 -6 0 35.23 44.83 8.74 o 2 -6 0 1468.47 1501.93 37.19 o 3 -6 0 46.04 54.68 8.40 o 4 -6 0 1137.02 1175.87 31.26 o 5 -6 0 83.97 88.45 15.91 o 6 -6 0 400.00 404.17 17.53 o 1 -5 0 3437.47 3461.63 76.72 o 2 -5 0 143.55 144.44 8.64 o 3 -5 0 1404.76 1469.44 35.59 o 4 -5 0 164.70 161.35 11.23 o 5 -5 0 790.57 825.12 22.16 o 6 -5 0 98.08 99.19 8.19 o 7 -5 0 477.42 472.10 18.53 o 0 -4 0 3396.30 3366.16 111.12 o 1 -4 0 10.65 11.28 4.54 o 2 -4 0 3778.90 3917.45 131.43 o 3 -4 0 130.44 151.72 6.74 o 4 -4 0 2106.70 2081.40 50.38 o 5 -4 0 129.37 128.85 7.25 o 6 -4 0 669.11 634.85 23.87 o 7 -4 0 210.81 204.95 9.95 o 1 -3 0 4630.21 4398.27 123.75 o 2 -3 0 333.88 360.92 13.94 o 3 -3 0 2404.54 2208.82 51.89 o 4 -3 0 143.00 141.78 6.02 o 5 -3 0 1501.95 1496.07 38.78 o 6 -3 0 176.66 173.75 8.67 o 7 -3 0 741.83 717.25 31.15 o 8 -3 0 133.84 109.18 19.41 o 0 -2 0 7010.37 7110.44 206.24 o 1 -2 0 3148.74 3227.68 96.78 o 2 -2 0 294.09 280.95 11.51 o 3 -2 0 200.38 190.60 6.00 o 4 -2 0 3712.14 3740.62 87.90 o 5 -2 0 175.92 167.13 9.86 o 6 -2 0 1203.17 1195.26 47.16 o 7 -2 0 140.05 146.26 15.84 o 8 -2 0 217.40 215.25 15.58 o 1 -1 0 6866.95 7121.07 162.67 o 2 -1 0 162.73 163.23 4.29 o 3 -1 0 10903.96 10753.52 337.24 o 4 -1 0 948.02 955.27 20.70 o 5 -1 0 1523.43 1500.73 32.96 o 6 -1 0 177.34 166.78 7.66 o 7 -1 0 689.11 730.73 23.93 o 8 -1 0 129.13 133.55 11.01 o 1 0 0 17.90 15.35 1.30 o 2 0 0 4997.18 4990.02 134.91 o 3 0 0 73.94 74.75 5.00 o 4 0 0 6307.18 6258.98 157.28 o 5 0 0 255.68 249.54 9.21 o 6 0 0 1461.72 1431.60 49.28 o 7 0 0 202.30 199.11 9.26 o 8 0 0 414.89 407.39 29.48 o 1 1 0 6867.63 7159.01 177.00 o 2 1 0 163.21 164.73 4.27 o 3 1 0 10905.66 11015.91 311.05 o 4 1 0 950.63 979.39 28.29 o 5 1 0 1523.36 1524.87 39.24 o 6 1 0 178.11 161.27 8.02 o 7 1 0 688.97 677.22 22.97 o 8 1 0 128.68 138.13 12.27 o 0 2 0 7011.53 7085.05 214.38 o 1 2 0 3150.35 3125.86 105.51 o 3 2 0 200.05 189.59 6.21 o 4 2 0 3713.41 3743.32 86.10 o 5 2 0 175.57 170.55 9.36 o 6 2 0 1202.67 1166.07 39.24 o 7 2 0 140.21 129.92 9.49 o 8 2 0 216.74 206.89 19.47 o 1 3 0 4630.41 4427.26 122.97 o 2 3 0 332.91 344.32 10.10 o 3 3 0 2403.47 2251.37 52.31 o 4 3 0 143.25 142.68 6.00 o 5 3 0 1501.61 1469.25 49.65 o 6 3 0 177.42 181.80 10.08 o 7 3 0 742.50 713.81 26.74 o 8 3 0 133.75 118.99 10.80 o 0 4 0 3395.95 3304.37 139.20 o 1 4 0 10.63 7.06 4.36 o 2 4 0 3778.44 3728.64 85.35 o 3 4 0 130.10 142.74 11.30 o 4 4 0 2107.59 2079.04 54.20 o 5 4 0 129.41 123.82 7.28 o 6 4 0 669.16 626.50 21.60 o 7 4 0 211.84 205.36 21.19 o 1 5 0 3437.82 3407.14 90.41 o 2 5 0 143.99 137.84 8.37 o 3 5 0 1404.11 1442.06 38.93 o 4 5 0 163.95 155.60 8.24 o 5 5 0 790.02 828.74 30.50 o 6 5 0 97.75 85.03 9.65 o 7 5 0 477.60 500.53 18.10 o 0 6 0 2030.22 2018.74 59.82 o 1 6 0 35.11 34.67 7.69 o 2 6 0 1468.60 1526.44 41.14 o 3 6 0 46.19 41.97 7.86 o 4 6 0 1137.62 1150.24 34.25 o 5 6 0 83.43 87.12 14.66 o 6 6 0 399.31 370.30 21.75 o 7 6 0 57.29 39.43 18.06 o 1 7 0 614.95 605.88 19.12 o 2 7 0 24.76 28.67 8.82 o 3 7 0 984.98 1011.23 35.47 o 4 7 0 37.15 31.91 9.88 o 5 7 0 399.81 434.81 15.04 o 6 7 0 81.71 90.09 13.43 o 0 8 0 672.09 647.04 32.28 o 1 8 0 19.54 12.76 9.98 o 2 8 0 671.04 675.03 21.19 o 3 8 0 32.83 33.51 10.50 o 4 8 0 274.59 283.18 20.46 o 5 8 0 36.44 33.77 24.38 o 1 9 0 767.17 719.13 35.34 o 2 9 0 5.46 7.95 11.68 o 3 9 0 364.41 310.75 19.39 o 4 9 0 25.91 30.13 18.77 o 0 10 0 50.76 96.03 26.30 o 1 10 0 18.51 7.80 24.64 o 2 10 0 476.80 446.97 27.80 o -2 -10 1 50.42 33.92 22.34 o -1 -10 1 93.46 89.73 23.79 o 0 -10 1 25.31 -3.71 22.21 o 1 -10 1 152.01 157.62 22.03 o 2 -10 1 5.22 3.98 23.91 o -4 -9 1 193.25 219.74 22.94 o -3 -9 1 46.95 31.52 19.47 o -2 -9 1 71.14 93.93 15.67 o -1 -9 1 99.86 97.77 16.58 o 0 -9 1 266.65 252.42 17.23 o 1 -9 1 2.86 16.76 12.80 o 2 -9 1 88.02 107.97 16.25 o 3 -9 1 12.35 9.59 18.18 o 4 -9 1 201.64 191.72 19.05 o -5 -8 1 383.86 359.00 20.62 o -4 -8 1 43.80 37.44 13.73 o -3 -8 1 704.88 741.34 25.64 o -2 -8 1 18.01 13.61 12.00 o -1 -8 1 330.14 351.32 15.33 o 0 -8 1 23.20 26.91 10.50 o 1 -8 1 944.91 1004.57 28.10 o 2 -8 1 100.66 88.71 12.04 o 3 -8 1 245.88 275.71 17.51 o 4 -8 1 29.92 23.96 11.74 o 5 -8 1 175.27 167.63 16.00 o -6 -7 1 343.53 332.46 19.38 o -5 -7 1 45.63 54.88 11.40 o -4 -7 1 570.43 591.10 22.25 o -3 -7 1 97.42 103.60 11.97 o -2 -7 1 1785.90 1852.71 64.34 o -1 -7 1 8.26 18.68 10.70 o 0 -7 1 1541.61 1592.27 50.38 o 1 -7 1 64.05 61.00 9.06 o 2 -7 1 809.61 786.04 24.23 o 3 -7 1 48.98 47.00 10.82 o 4 -7 1 439.97 485.06 16.30 o 5 -7 1 72.96 73.96 9.92 o -6 -6 1 61.80 65.79 12.52 o -5 -6 1 539.64 571.39 33.40 o -4 -6 1 99.53 96.87 9.63 o -3 -6 1 1189.68 1163.81 52.86 o -2 -6 1 17.72 25.95 8.19 o -1 -6 1 1535.48 1599.54 40.11 o 0 -6 1 17.68 23.63 7.54 o 1 -6 1 2161.68 2239.90 51.84 o 2 -6 1 106.19 106.02 22.70 o 3 -6 1 1060.77 1037.42 28.51 o 4 -6 1 83.18 79.60 9.19 o 5 -6 1 453.02 478.76 15.34 o 6 -6 1 154.98 141.56 8.57 o -7 -5 1 90.66 79.07 29.95 o -6 -5 1 575.54 575.57 20.26 o -5 -5 1 78.02 77.55 8.65 o -4 -5 1 1687.21 1760.38 41.00 o -3 -5 1 30.72 35.98 7.92 o -2 -5 1 1158.76 1119.62 24.29 o -1 -5 1 38.97 43.83 6.67 o 0 -5 1 2518.89 2566.39 67.45 o 1 -5 1 125.26 130.40 6.68 o 2 -5 1 2223.39 2139.42 65.94 o 3 -5 1 82.95 80.45 6.45 o 4 -5 1 1182.00 1199.05 35.01 o 5 -5 1 223.48 222.46 8.39 o 6 -5 1 631.21 644.30 40.31 o 7 -5 1 135.05 163.64 27.95 o -7 -4 1 349.47 356.95 14.65 o -6 -4 1 84.43 89.21 8.89 o -5 -4 1 946.87 948.93 25.89 o -4 -4 1 154.55 151.00 7.18 o -3 -4 1 1678.92 1668.15 40.10 o -2 -4 1 550.18 625.97 21.02 o -1 -4 1 5424.93 5487.16 120.63 o 0 -4 1 56.50 56.19 5.65 o 1 -4 1 915.42 830.08 22.89 o 2 -4 1 72.67 75.43 4.85 o 3 -4 1 4803.98 4946.40 107.17 o 4 -4 1 219.86 234.42 9.01 o 5 -4 1 1683.91 1729.02 49.44 o 6 -4 1 163.82 156.30 7.47 o 7 -4 1 520.89 535.65 17.48 o -8 -3 1 337.96 342.45 15.64 o -7 -3 1 119.28 120.95 9.88 o -6 -3 1 536.01 572.41 17.65 o -5 -3 1 197.51 199.64 9.12 o -4 -3 1 2719.08 2723.93 63.62 o -3 -3 1 795.95 792.95 18.91 o -2 -3 1 2939.11 2909.35 81.01 o -1 -3 1 1758.50 1804.23 39.02 o 0 -3 1 8187.44 8232.32 183.45 o 1 -3 1 84.32 82.43 4.32 o 2 -3 1 8622.53 8980.67 209.04 o 3 -3 1 201.63 211.66 5.81 o 4 -3 1 2172.40 2214.60 48.04 o 5 -3 1 147.20 144.51 5.99 o 6 -3 1 1183.32 1212.44 33.66 o 7 -3 1 256.16 235.03 10.35 o 8 -3 1 761.44 769.89 42.51 o -8 -2 1 134.93 147.40 12.55 o -7 -2 1 738.01 738.41 31.93 o -6 -2 1 144.32 141.88 9.10 o -5 -2 1 2950.19 2990.95 72.55 o -4 -2 1 630.41 636.37 13.41 o -3 -2 1 3625.43 3494.13 87.45 o -2 -2 1 590.55 567.80 15.21 o -1 -2 1 30681.40 34488.61 1583.18 o 0 -2 1 7.37 11.02 2.33 o 1 -2 1 7809.46 7922.79 191.59 o 2 -2 1 1866.62 1855.19 44.52 o 3 -2 1 5861.52 5801.03 151.89 o 4 -2 1 239.55 234.73 6.87 o 5 -2 1 1421.95 1402.14 29.51 o 6 -2 1 274.42 268.94 12.76 o 7 -2 1 697.90 722.28 19.60 o 8 -2 1 69.61 95.82 20.86 o -8 -1 1 707.43 682.65 27.57 o -7 -1 1 90.99 93.99 9.56 o -6 -1 1 1263.83 1249.30 37.30 o -5 -1 1 272.84 286.93 8.89 o -4 -1 1 2779.39 2549.51 68.29 o -3 -1 1 102.29 102.83 4.82 o -2 -1 1 17071.40 18028.29 377.07 o -1 -1 1 3385.55 3322.84 88.25 o 0 -1 1 523.70 357.52 270.03 o 2 -1 1 10078.99 9840.80 300.62 o 3 -1 1 663.87 655.83 16.63 o 4 -1 1 2308.23 2159.39 51.03 o 5 -1 1 199.98 205.25 7.79 o 6 -1 1 1103.59 1071.79 46.21 o 7 -1 1 193.29 204.06 24.60 o 8 -1 1 309.07 298.52 13.63 o -8 0 1 101.27 94.82 11.47 o -7 0 1 827.27 823.97 34.46 o -6 0 1 176.79 178.08 8.76 o -5 0 1 4447.67 4470.88 97.17 o -4 0 1 248.99 254.78 7.21 o -3 0 1 28.62 26.54 5.02 o -2 0 1 58.37 52.05 9.44 o -1 0 1 3149.91 3005.97 79.60 o 1 0 1 1219.44 1311.22 31.89 o 2 0 1 227.14 214.46 4.99 o 3 0 1 3158.15 2944.86 78.75 o 4 0 1 145.11 149.22 5.01 o 5 0 1 1776.56 1754.44 45.01 o 6 0 1 197.05 190.96 7.55 o 7 0 1 879.14 863.25 42.80 o 8 0 1 105.67 104.92 9.76 o -8 1 1 707.93 700.85 29.77 o -7 1 1 90.87 106.32 11.49 o -6 1 1 1264.06 1312.66 59.96 o -5 1 1 271.51 279.82 9.06 o -4 1 1 2777.79 2648.13 80.00 o -3 1 1 102.48 100.50 4.76 o -2 1 1 17072.61 18015.81 489.82 o -1 1 1 3384.64 3381.40 91.07 o 0 1 1 521.67 313.39 260.19 o 2 1 1 10079.13 9781.50 271.06 o 3 1 1 662.03 666.82 15.47 o 4 1 1 2307.27 2184.18 47.90 o 5 1 1 200.15 206.69 12.88 o 6 1 1 1103.61 1076.97 31.91 o 7 1 1 193.73 199.55 24.03 o 8 1 1 309.29 302.73 19.79 o -8 2 1 135.68 127.37 11.87 o -7 2 1 738.01 722.21 21.84 o -6 2 1 144.42 136.90 9.57 o -5 2 1 2950.93 3022.04 75.46 o -4 2 1 628.39 639.47 30.90 o -3 2 1 3625.51 3577.54 83.81 o -2 2 1 589.48 561.96 13.28 o -1 2 1 30684.53 34515.61 1690.67 o 0 2 1 7.37 8.81 2.65 o 1 2 1 7809.08 7794.63 188.70 o 2 2 1 1869.54 1838.38 45.04 o 3 2 1 5862.37 5844.92 143.34 o 4 2 1 239.44 236.40 6.94 o 5 2 1 1422.16 1419.87 33.19 o 6 2 1 274.36 271.50 9.93 o 7 2 1 698.50 709.48 25.04 o 8 2 1 69.58 74.03 9.03 o -8 3 1 337.93 328.30 37.77 o -7 3 1 119.05 134.88 10.67 o -6 3 1 535.63 549.92 29.05 o -5 3 1 197.16 206.76 12.84 o -4 3 1 2718.63 2738.59 71.10 o -3 3 1 797.54 805.28 19.48 o -2 3 1 2938.69 2784.16 69.78 o -1 3 1 1757.83 1763.56 40.58 o 0 3 1 8187.79 8231.11 202.75 o 1 3 1 84.07 85.60 13.74 o 2 3 1 8624.81 8856.17 203.17 o 3 3 1 202.26 208.77 6.68 o 4 3 1 2172.00 2239.02 58.06 o 5 3 1 147.72 151.59 6.38 o 6 3 1 1183.17 1206.74 39.08 o 7 3 1 254.80 231.86 9.48 o 8 3 1 761.51 832.97 27.00 o -7 4 1 348.53 335.13 14.85 o -6 4 1 84.13 87.16 9.33 o -5 4 1 947.16 953.86 32.17 o -4 4 1 155.05 153.93 9.75 o -3 4 1 1678.13 1655.27 37.33 o -2 4 1 550.92 575.50 19.42 o -1 4 1 5426.99 5396.69 114.12 o 0 4 1 56.45 52.55 5.52 o 1 4 1 912.25 841.34 21.29 o 2 4 1 72.55 71.14 4.69 o 3 4 1 4805.75 4933.41 106.93 o 4 4 1 218.93 221.21 7.81 o 5 4 1 1683.61 1742.71 78.88 o 6 4 1 163.35 159.17 7.27 o 7 4 1 520.33 541.75 24.44 o -7 5 1 91.04 78.27 13.53 o -6 5 1 575.87 569.84 21.75 o -5 5 1 78.14 77.59 14.27 o -4 5 1 1687.54 1783.60 69.46 o -3 5 1 30.61 31.65 7.50 o -2 5 1 1157.82 1108.21 25.45 o -1 5 1 39.01 39.19 7.98 o 0 5 1 2518.95 2491.89 56.14 o 1 5 1 124.94 124.69 6.13 o 2 5 1 2223.22 2185.00 52.46 o 3 5 1 83.07 84.07 6.01 o 4 5 1 1181.85 1179.01 35.31 o 5 5 1 224.53 214.31 16.93 o 6 5 1 632.05 669.86 42.47 o 7 5 1 134.47 133.18 10.78 o -7 6 1 224.37 197.42 19.37 o -6 6 1 61.69 83.32 11.65 o -5 6 1 539.75 560.11 21.61 o -4 6 1 99.63 103.99 9.45 o -3 6 1 1188.86 1198.05 46.97 o -2 6 1 17.71 13.87 8.76 o -1 6 1 1535.36 1578.67 60.46 o 0 6 1 17.73 12.89 6.85 o 1 6 1 2161.74 2219.18 50.80 o 2 6 1 105.79 108.62 25.34 o 3 6 1 1061.12 1048.53 32.25 o 4 6 1 83.26 72.57 8.88 o 5 6 1 452.96 459.50 16.49 o 6 6 1 155.74 153.64 9.67 o -6 7 1 343.69 329.11 18.96 o -5 7 1 45.48 43.42 11.80 o -4 7 1 570.23 617.47 21.71 o -3 7 1 97.75 106.66 12.46 o -2 7 1 1787.02 1802.96 55.55 o -1 7 1 8.27 8.28 10.20 o 0 7 1 1542.15 1527.09 40.99 o 1 7 1 63.87 65.86 11.11 o 2 7 1 809.17 791.86 22.24 o 3 7 1 48.84 53.45 9.30 o 4 7 1 439.32 450.76 14.87 o 5 7 1 73.11 79.22 10.00 o 6 7 1 372.09 363.53 21.75 o -5 8 1 384.21 372.50 20.84 o -4 8 1 43.96 34.12 12.77 o -3 8 1 705.68 713.84 24.99 o -2 8 1 18.04 13.42 11.37 o -1 8 1 329.47 342.03 15.28 o 0 8 1 23.19 28.83 10.23 o 1 8 1 945.41 985.70 27.15 o 2 8 1 100.98 104.43 17.83 o 3 8 1 245.74 244.82 35.52 o 4 8 1 29.87 22.14 11.76 o 5 8 1 174.90 196.42 15.31 o -4 9 1 193.18 171.77 21.12 o -3 9 1 47.11 39.19 19.78 o -2 9 1 70.24 83.35 19.25 o -1 9 1 99.74 101.84 15.80 o 0 9 1 266.66 273.05 16.79 o 1 9 1 2.87 15.05 20.82 o 2 9 1 87.42 120.34 23.75 o 3 9 1 12.36 15.89 17.39 o 4 9 1 201.72 202.23 18.46 o -2 10 1 50.27 65.38 36.58 o -1 10 1 93.17 91.63 20.00 o 0 10 1 25.32 38.30 26.26 o 1 10 1 151.89 128.85 20.92 o 2 10 1 5.24 12.05 22.92 o -2 -10 2 336.29 278.53 31.05 o -1 -10 2 27.57 16.00 21.44 o 0 -10 2 167.88 128.84 22.64 o 1 -10 2 0.76 3.91 19.92 o -4 -9 2 19.75 -0.54 18.77 o -3 -9 2 210.47 201.65 28.73 o -2 -9 2 90.55 81.86 14.60 o -1 -9 2 888.53 850.37 29.08 o 0 -9 2 1.29 3.52 14.08 o 1 -9 2 327.84 308.04 16.58 o 2 -9 2 64.83 66.17 17.12 o 3 -9 2 213.31 187.72 18.68 o -5 -8 2 35.62 32.62 19.11 o -4 -8 2 336.39 304.07 29.28 o -3 -8 2 137.39 125.75 19.88 o -2 -8 2 333.94 322.19 18.67 o -1 -8 2 76.99 75.01 14.13 o 0 -8 2 440.75 465.82 17.53 o 1 -8 2 9.62 10.43 10.13 o 2 -8 2 795.87 826.06 29.16 o 3 -8 2 43.31 25.31 11.32 o 4 -8 2 549.56 486.54 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