#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205235.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_2205235_Fobs loop_ _publ_author_name 'Chernyshev, Ilya V.' 'Tursina, Anna I.' _publ_section_title ; 2-Methyl-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-3-ium chloride, a product of the thermal decomposition of nimustine hydrochloride (ACNU) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o544 _journal_page_last o546 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.600 _cell_angle_beta 91.870 _cell_angle_gamma 102.170 _cell_length_a 4.8770 _cell_length_b 8.1040 _cell_length_c 11.8320 _exptl_crystal_F_000 208.00 _reflns_d_resolution_high 1.0406 _[local]_cod_data_source_file ci6518IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' nim4 in P 1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.23 _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' 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 0 0 24.88 25.68 17.38 o 2 0 0 255.30 245.39 30.42 o 3 0 0 111.00 131.40 10.32 o 4 0 0 3.95 -2.04 41.86 o -4 1 0 57.70 46.52 11.70 o -3 1 0 124.98 155.04 17.32 o -2 1 0 51.06 38.69 29.59 o -1 1 0 255.31 238.40 9.43 o 0 1 0 160.87 153.01 7.49 o 1 1 0 27.38 6.84 26.15 o 2 1 0 49.34 67.91 13.73 o 3 1 0 159.19 179.00 16.27 o 4 1 0 58.82 63.50 12.85 o -4 2 0 111.99 117.04 12.77 o -3 2 0 319.97 303.56 11.89 o -2 2 0 504.28 481.18 16.71 o -1 2 0 549.22 532.86 19.19 o 0 2 0 40.04 40.40 8.61 o 1 2 0 686.11 680.84 28.12 o 2 2 0 1053.50 982.62 85.65 o 3 2 0 19.46 -27.36 27.36 o 4 2 0 2.43 -36.67 36.67 o -4 3 0 14.82 -31.14 31.14 o -3 3 0 15.46 0.02 32.06 o -2 3 0 40.43 46.26 18.63 o -1 3 0 184.03 163.81 9.33 o 0 3 0 590.04 538.56 24.65 o 1 3 0 96.24 84.29 9.94 o 2 3 0 88.81 68.77 10.10 o 3 3 0 3.63 27.71 32.74 o -4 4 0 1.34 14.11 13.15 o -3 4 0 2.74 16.95 11.04 o -2 4 0 39.65 40.82 11.43 o -1 4 0 12.86 3.73 12.12 o 0 4 0 50.10 36.74 15.12 o 1 4 0 77.27 73.73 9.23 o 2 4 0 65.36 60.47 20.73 o 3 4 0 61.08 60.55 37.84 o -4 5 0 210.10 222.88 15.59 o -3 5 0 3.66 -11.38 31.70 o -2 5 0 82.95 76.17 12.38 o -1 5 0 229.57 233.90 11.76 o 0 5 0 115.39 103.85 11.80 o 1 5 0 183.37 170.19 29.70 o 2 5 0 24.06 11.02 33.38 o -3 6 0 36.59 32.75 35.71 o -2 6 0 428.65 390.14 15.49 o -1 6 0 42.75 46.57 12.65 o 0 6 0 11.76 -13.35 30.04 o 1 6 0 1.23 3.38 32.87 o -2 7 0 340.81 355.83 16.22 o -1 7 0 5.43 0.79 14.10 o 0 7 0 15.69 13.40 31.37 o 0 -7 1 21.93 23.64 32.21 o 1 -7 1 227.53 253.65 14.05 o 2 -7 1 129.24 122.71 28.37 o -2 -6 1 8.92 -2.64 33.77 o -1 -6 1 125.98 132.49 17.32 o 0 -6 1 20.05 18.94 26.99 o 1 -6 1 17.85 7.34 16.91 o 2 -6 1 13.98 1.10 28.84 o 3 -6 1 329.27 341.11 38.09 o -2 -5 1 29.38 3.34 17.58 o -1 -5 1 66.50 54.41 23.94 o 0 -5 1 4.85 -4.55 13.12 o 1 -5 1 33.02 30.07 25.69 o 2 -5 1 142.51 135.80 10.74 o 3 -5 1 672.52 617.07 19.99 o 4 -5 1 27.78 -15.06 38.51 o -3 -4 1 2.69 -17.73 25.70 o -2 -4 1 11.55 -28.24 28.24 o -1 -4 1 86.96 91.58 10.11 o 0 -4 1 556.59 541.73 35.31 o 1 -4 1 151.75 137.60 10.32 o 2 -4 1 254.17 249.81 11.57 o 3 -4 1 45.89 -9.63 29.90 o 4 -4 1 0.89 -9.45 30.90 o -3 -3 1 97.48 106.21 12.90 o -2 -3 1 265.76 247.61 12.30 o -1 -3 1 496.59 465.76 31.48 o 0 -3 1 759.90 719.60 64.14 o 1 -3 1 349.92 341.54 10.77 o 2 -3 1 46.23 14.41 25.79 o 3 -3 1 13.25 19.51 11.27 o 4 -3 1 0.12 -10.81 30.82 o -4 -2 1 26.25 41.95 20.42 o -3 -2 1 4.38 -13.87 26.04 o -2 -2 1 2.22 5.93 26.63 o -1 -2 1 279.29 274.05 10.35 o 0 -2 1 273.35 275.81 10.19 o 1 -2 1 844.44 774.96 25.76 o 2 -2 1 159.96 150.93 10.72 o 3 -2 1 33.44 16.53 27.05 o 4 -2 1 23.58 -7.05 32.94 o -4 -1 1 24.21 44.00 45.11 o -3 -1 1 73.15 69.09 10.06 o -2 -1 1 136.41 145.07 10.54 o -1 -1 1 2832.78 2695.40 81.27 o 0 -1 1 1301.77 1241.60 34.74 o 1 -1 1 23.76 5.00 24.99 o 2 -1 1 157.01 152.52 9.88 o 3 -1 1 112.00 117.74 10.17 o 4 -1 1 93.58 106.21 11.88 o -4 0 1 47.69 43.72 15.51 o -3 0 1 264.84 278.82 11.89 o -2 0 1 723.34 748.67 24.34 o -1 0 1 381.50 399.87 13.96 o 0 0 1 91.23 94.36 10.12 o 1 0 1 2.04 11.85 24.83 o 2 0 1 25.60 36.06 8.51 o 3 0 1 1.91 -20.70 25.32 o 4 0 1 43.50 27.47 34.98 o -4 1 1 47.45 18.43 36.72 o -3 1 1 7.11 7.88 12.19 o -2 1 1 365.40 355.84 13.77 o -1 1 1 204.87 246.21 18.78 o 0 1 1 36.82 36.19 8.08 o 1 1 1 17220.89 17282.57 188.43 o 2 1 1 0.05 -35.84 35.84 o 3 1 1 107.74 117.95 10.49 o 4 1 1 21.93 37.93 15.75 o -4 2 1 26.61 22.03 48.52 o -3 2 1 296.60 310.09 20.13 o -2 2 1 280.33 308.49 11.97 o -1 2 1 312.32 293.97 10.07 o 0 2 1 618.08 592.76 27.34 o 1 2 1 247.90 227.73 10.19 o 2 2 1 5.85 -25.50 25.50 o 3 2 1 0.61 -31.16 31.16 o 4 2 1 31.22 34.83 45.01 o -4 3 1 70.96 77.43 12.14 o -3 3 1 251.34 262.75 16.64 o -2 3 1 489.29 494.55 16.36 o -1 3 1 658.34 585.69 36.54 o 0 3 1 352.78 350.10 10.98 o 1 3 1 0.67 5.45 13.49 o 2 3 1 141.64 150.31 11.07 o 3 3 1 259.39 261.52 16.27 o -4 4 1 15.52 10.29 31.89 o -3 4 1 60.37 25.83 41.12 o -2 4 1 0.59 -25.57 25.57 o -1 4 1 1.26 -7.05 22.45 o 0 4 1 137.40 149.33 10.11 o 1 4 1 145.69 169.59 24.82 o 2 4 1 23.55 5.11 23.33 o 3 4 1 14.05 -15.57 33.92 o -4 5 1 11.63 -33.38 68.10 o -3 5 1 3.76 11.00 10.03 o -2 5 1 18.19 24.79 12.03 o -1 5 1 37.79 34.20 13.59 o 0 5 1 0.72 -16.54 33.75 o 1 5 1 0.10 5.59 17.99 o 2 5 1 3.42 -33.92 46.43 o -3 6 1 236.87 225.03 14.95 o -2 6 1 2.03 -19.27 26.51 o -1 6 1 70.39 98.13 10.64 o 0 6 1 86.97 98.79 11.28 o 1 6 1 23.71 51.09 10.56 o -2 7 1 24.64 25.23 12.07 o -1 7 1 124.09 134.43 13.41 o 0 7 1 2.93 -14.91 32.01 o -1 -7 2 39.11 35.15 12.15 o 0 -7 2 10.54 -10.22 29.32 o 1 -7 2 100.71 89.49 13.06 o 2 -7 2 33.14 36.16 31.90 o -2 -6 2 2.31 2.12 48.96 o -1 -6 2 15.06 14.28 32.99 o 0 -6 2 0.18 4.21 25.89 o 1 -6 2 22.38 5.62 25.81 o 2 -6 2 316.61 297.58 14.44 o 3 -6 2 176.45 151.07 25.20 o -2 -5 2 85.07 75.83 27.83 o -1 -5 2 30.42 -3.80 29.36 o 0 -5 2 587.69 600.75 18.80 o 1 -5 2 77.78 90.84 9.25 o 2 -5 2 7.75 -1.82 24.35 o 3 -5 2 14.86 -14.79 26.86 o 4 -5 2 140.94 135.61 13.03 o -3 -4 2 14.63 -0.33 29.18 o -2 -4 2 9.84 32.13 9.44 o -1 -4 2 104.25 100.67 9.59 o 0 -4 2 251.89 247.87 11.08 o 1 -4 2 10.28 -13.64 24.34 o 2 -4 2 30.42 36.82 11.53 o 3 -4 2 159.31 166.47 13.36 o 4 -4 2 462.10 480.53 18.54 o -3 -3 2 0.88 -4.54 32.49 o -2 -3 2 0.15 8.36 23.83 o -1 -3 2 0.07 0.88 25.24 o 0 -3 2 206.87 214.94 10.09 o 1 -3 2 758.17 727.60 37.30 o 2 -3 2 47.66 54.66 9.35 o 3 -3 2 59.37 68.88 9.25 o 4 -3 2 10.82 -14.21 36.11 o -4 -2 2 25.51 15.69 45.38 o -3 -2 2 27.15 25.84 28.25 o -2 -2 2 725.09 750.09 26.86 o -1 -2 2 678.88 693.81 23.78 o 0 -2 2 1395.32 1443.33 61.10 o 1 -2 2 1448.94 1545.18 43.61 o 2 -2 2 573.11 555.78 19.92 o 3 -2 2 37.09 27.60 25.22 o 4 -2 2 1.28 4.26 13.78 o -4 -1 2 12.92 -6.65 32.80 o -3 -1 2 45.29 19.34 12.76 o -2 -1 2 1.93 8.13 13.50 o -1 -1 2 6.28 -29.99 45.85 o 0 -1 2 136.03 151.28 8.56 o 1 -1 2 161.56 152.99 9.16 o 2 -1 2 243.17 231.18 10.11 o 3 -1 2 98.54 95.68 53.74 o 4 -1 2 11.20 12.24 29.21 o -4 0 2 184.10 205.50 18.36 o -3 0 2 167.47 161.23 23.88 o -2 0 2 364.69 364.73 14.35 o -1 0 2 682.05 701.64 28.98 o 0 0 2 1986.87 1913.17 37.88 o 1 0 2 1020.32 990.78 27.39 o 2 0 2 4.20 20.33 11.38 o 3 0 2 13.89 22.06 11.92 o 4 0 2 8.32 13.83 59.82 o -4 1 2 53.85 69.68 11.64 o -3 1 2 243.09 229.35 28.11 o -2 1 2 648.36 647.16 41.68 o -1 1 2 1257.90 1271.23 40.74 o 0 1 2 790.84 795.66 26.76 o 1 1 2 31.13 46.40 11.09 o 2 1 2 43.91 37.07 18.57 o 3 1 2 0.01 -13.90 25.34 o 4 1 2 2.07 -36.71 36.71 o -4 2 2 8.20 13.90 10.60 o -3 2 2 90.21 118.96 9.88 o -2 2 2 7.02 -54.98 54.98 o -1 2 2 443.77 444.45 13.00 o 0 2 2 25.35 -15.64 26.30 o 1 2 2 0.82 -18.15 46.66 o 2 2 2 2601.52 2750.65 79.61 o 3 2 2 3.32 -4.37 29.01 o -4 3 2 45.60 29.90 28.75 o -3 3 2 166.40 163.63 11.45 o -2 3 2 660.29 664.87 21.86 o -1 3 2 143.21 155.19 10.25 o 0 3 2 200.11 199.80 10.93 o 1 3 2 281.96 272.61 11.43 o 2 3 2 99.06 109.91 17.21 o 3 3 2 0.21 -30.56 30.56 o -4 4 2 96.40 81.46 13.43 o -3 4 2 69.15 -25.41 31.01 o -2 4 2 235.56 249.14 11.64 o -1 4 2 298.32 310.15 12.40 o 0 4 2 226.06 218.23 21.07 o 1 4 2 96.94 101.78 10.45 o 2 4 2 1.01 -28.83 29.55 o -3 5 2 26.35 -8.60 45.72 o -2 5 2 89.00 93.03 11.87 o -1 5 2 1.18 -38.18 38.18 o 0 5 2 26.19 12.13 27.21 o 1 5 2 38.95 37.99 42.81 o 2 5 2 22.27 49.55 11.47 o -3 6 2 7.03 -11.16 27.01 o -2 6 2 11.79 23.28 14.30 o -1 6 2 24.73 47.13 10.59 o 0 6 2 15.85 -17.14 31.50 o 1 6 2 4.83 17.84 36.86 o -1 7 2 0.02 31.43 13.78 o -1 -7 3 18.24 -31.62 31.62 o 0 -7 3 4.65 -9.93 14.07 o 1 -7 3 19.31 4.25 21.10 o 2 -7 3 87.25 101.55 24.82 o -2 -6 3 2.77 -4.87 19.44 o -1 -6 3 287.21 298.27 14.89 o 0 -6 3 111.92 126.82 10.75 o 1 -6 3 30.34 37.75 9.86 o 2 -6 3 128.48 132.92 11.28 o 3 -6 3 47.78 -32.28 35.57 o -2 -5 3 23.63 30.71 14.46 o -1 -5 3 40.20 3.78 26.91 o 0 -5 3 110.72 109.64 10.00 o 1 -5 3 24.13 20.99 20.73 o 2 -5 3 1.27 5.55 26.48 o 3 -5 3 202.87 206.58 12.54 o 4 -5 3 129.64 130.31 17.92 o -3 -4 3 67.61 66.97 23.03 o -2 -4 3 124.80 148.87 11.48 o -1 -4 3 249.56 260.33 11.29 o 0 -4 3 179.40 203.90 11.77 o 1 -4 3 1444.51 1484.58 38.17 o 2 -4 3 108.30 123.23 9.68 o 3 -4 3 0.17 5.48 11.99 o 4 -4 3 7.55 -30.72 30.72 o -3 -3 3 47.78 11.66 16.64 o -2 -3 3 169.44 168.61 11.33 o -1 -3 3 1.04 -17.82 44.50 o 0 -3 3 166.80 168.36 9.30 o 1 -3 3 301.58 311.65 10.88 o 2 -3 3 20.47 -6.91 25.53 o 3 -3 3 14.51 1.21 25.55 o 4 -3 3 66.33 65.71 11.99 o -4 -2 3 26.66 33.68 17.11 o -3 -2 3 55.63 -15.71 34.32 o -2 -2 3 2.11 10.39 28.00 o -1 -2 3 63.11 81.44 25.80 o 0 -2 3 158.98 151.56 9.23 o 1 -2 3 101.00 110.53 8.85 o 2 -2 3 369.51 396.56 12.82 o 3 -2 3 0.62 -28.64 28.64 o 4 -2 3 3.43 -26.30 37.63 o -4 -1 3 14.60 -16.13 40.17 o -3 -1 3 96.24 99.70 10.98 o -2 -1 3 61.34 41.21 14.39 o -1 -1 3 3130.42 3332.94 61.57 o 0 -1 3 710.08 721.32 24.05 o 1 -1 3 1185.14 1189.74 33.56 o 2 -1 3 584.19 540.01 18.95 o 3 -1 3 222.98 218.04 12.06 o 4 -1 3 13.09 -11.08 29.79 o -4 0 3 15.98 25.91 17.23 o -3 0 3 3.08 17.53 20.96 o -2 0 3 12.47 17.75 35.57 o -1 0 3 16.61 13.75 11.60 o 0 0 3 22.65 51.65 17.38 o 1 0 3 10.92 10.81 24.98 o 2 0 3 6.68 -19.00 24.02 o 3 0 3 27.20 -0.34 27.75 o 4 0 3 27.78 38.40 34.46 o -4 1 3 64.00 91.06 16.10 o -3 1 3 604.16 595.29 23.35 o -2 1 3 521.01 510.43 24.10 o -1 1 3 583.66 594.58 26.48 o 0 1 3 502.72 526.04 20.60 o 1 1 3 211.18 206.13 22.16 o 2 1 3 303.90 303.02 22.50 o 3 1 3 1.47 -27.78 27.78 o 4 1 3 0.00 30.92 20.66 o -4 2 3 10.88 -44.80 44.80 o -3 2 3 53.60 48.81 30.27 o -2 2 3 543.27 590.67 20.40 o -1 2 3 542.24 539.48 18.98 o 0 2 3 441.62 416.84 13.54 o 1 2 3 276.16 294.42 21.96 o 2 2 3 1.62 14.09 23.10 o 3 2 3 21.29 15.46 55.73 o -4 3 3 50.21 53.55 11.43 o -3 3 3 24.85 36.29 14.88 o -2 3 3 83.89 85.00 10.18 o -1 3 3 53.63 61.04 9.30 o 0 3 3 100.33 93.02 9.87 o 1 3 3 0.08 -11.85 25.86 o 2 3 3 0.21 -13.79 24.42 o 3 3 3 353.15 322.80 17.89 o -4 4 3 3.91 5.41 13.39 o -3 4 3 60.22 74.37 27.73 o -2 4 3 242.99 240.51 11.84 o -1 4 3 532.90 528.81 19.15 o 0 4 3 17.39 12.24 26.88 o 1 4 3 74.33 76.23 10.18 o 2 4 3 67.28 70.40 11.85 o -3 5 3 65.57 14.81 32.61 o -2 5 3 22.59 40.97 13.08 o -1 5 3 67.49 77.42 10.35 o 0 5 3 89.91 82.13 11.36 o 1 5 3 26.91 20.91 14.29 o -2 6 3 25.74 38.33 13.41 o -1 6 3 54.25 30.50 20.12 o 0 6 3 2.27 12.42 13.40 o -1 -7 4 16.90 -14.26 37.19 o 0 -7 4 16.93 4.20 15.18 o 1 -7 4 6.68 0.30 40.17 o 2 -7 4 17.74 -1.88 30.59 o -2 -6 4 5.37 5.71 15.30 o -1 -6 4 5.59 -9.47 30.77 o 0 -6 4 52.89 39.72 17.55 o 1 -6 4 23.32 2.12 26.83 o 2 -6 4 72.87 71.62 11.06 o 3 -6 4 71.90 30.88 35.04 o -2 -5 4 12.99 -15.93 33.75 o -1 -5 4 17.53 11.90 9.66 o 0 -5 4 594.78 603.39 22.63 o 1 -5 4 166.09 162.16 16.61 o 2 -5 4 31.60 31.65 21.10 o 3 -5 4 72.29 70.31 22.39 o -3 -4 4 108.41 93.27 19.97 o -2 -4 4 87.33 65.38 18.67 o -1 -4 4 156.36 149.68 10.92 o 0 -4 4 237.54 228.33 11.02 o 1 -4 4 230.03 216.78 11.03 o 2 -4 4 72.77 74.77 10.75 o 3 -4 4 2.39 15.57 24.25 o 4 -4 4 58.07 40.07 38.00 o -3 -3 4 1.38 2.95 16.79 o -2 -3 4 285.36 270.23 23.14 o -1 -3 4 408.38 403.54 14.54 o 0 -3 4 452.56 444.98 15.85 o 1 -3 4 338.52 388.78 25.31 o 2 -3 4 1048.79 1116.07 35.56 o 3 -3 4 59.60 66.47 16.06 o 4 -3 4 2.22 34.20 32.13 o -4 -2 4 6.11 -37.74 54.17 o -3 -2 4 194.72 179.72 13.99 o -2 -2 4 34.05 53.86 37.33 o -1 -2 4 644.51 681.06 58.31 o 0 -2 4 17.13 10.58 29.69 o 1 -2 4 43.65 18.95 25.62 o 2 -2 4 78.38 62.23 39.50 o 3 -2 4 9.37 -26.34 26.34 o 4 -2 4 2.35 -22.71 29.49 o -4 -1 4 92.88 101.26 30.13 o -3 -1 4 94.52 88.46 10.95 o -2 -1 4 158.75 149.78 11.31 o -1 -1 4 84.17 107.56 58.95 o 0 -1 4 289.47 304.32 13.54 o 1 -1 4 194.51 201.39 10.59 o 2 -1 4 2.32 -9.17 23.48 o 3 -1 4 78.70 73.28 13.63 o 4 -1 4 4.80 22.64 28.00 o -4 0 4 24.68 9.75 38.04 o -3 0 4 37.94 43.25 19.98 o -2 0 4 206.05 194.15 11.12 o -1 0 4 43.08 30.94 11.93 o 0 0 4 2947.11 2954.71 58.48 o 1 0 4 295.57 306.81 10.93 o 2 0 4 332.92 324.61 12.36 o 3 0 4 131.01 137.97 11.78 o 4 0 4 38.90 37.72 15.76 o -4 1 4 43.05 22.45 32.71 o -3 1 4 39.83 53.24 21.10 o -2 1 4 23.50 20.25 12.35 o -1 1 4 57.02 52.05 21.44 o 0 1 4 89.72 100.05 8.68 o 1 1 4 32.67 16.46 24.51 o 2 1 4 0.10 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