#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218690.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_2218690_Fobs loop_ _publ_author_name 'Kurawa, Mukhtar A.' 'Adams, Christopher J.' 'Orpen, A. Guy' _publ_section_title ; cis-Aquadichlorido[pyrimidin-2(1H)-one-\kN^3^]copper(II) ; _journal_coeditor_code FJ2126 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m969 _journal_volume 64 _journal_year 2008 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.991 _cell_angle_gamma 90.000 _cell_length_a 9.6104 _cell_length_b 3.7942 _cell_length_c 10.7375 _exptl_crystal_F_000 246.00 _reflns_d_resolution_high 0.7094 _[local]_cod_data_source_file fj2126Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in Pn' _shelx_refln_list_code 4 _shelx_F_calc_maximum 111.80 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc 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385.35 403.94 84.85 o -1 3 -10 117.43 65.47 73.98 o 0 3 -10 68.67 33.76 72.41 o 1 3 -10 172.78 150.98 59.15 o 2 3 -10 117.15 70.55 59.89 o 3 3 -10 100.70 57.42 69.63 o 4 3 -10 273.75 224.58 57.33 o 5 3 -10 76.70 88.70 67.73 o 6 3 -10 521.83 485.94 61.97 o 7 3 -10 265.23 156.72 69.03 o 8 3 -10 375.50 287.53 83.05 o 9 3 -10 54.75 43.15 99.01 o 3 4 -10 177.49 137.36 88.73 o -5 0 -9 1050.31 1346.67 57.68 o -6 1 -9 295.26 250.11 66.25 o -5 1 -9 63.31 44.54 53.07 o -4 1 -9 396.20 346.29 44.52 o -6 2 -9 120.45 138.45 82.37 o -5 2 -9 45.88 39.60 65.44 o -4 2 -9 193.41 191.34 55.39 o -3 2 -9 55.50 26.48 56.65 o -2 2 -9 230.11 172.09 46.81 o -1 2 -9 544.49 557.59 46.34 o -4 3 -9 20.92 27.02 76.62 o -3 3 -9 215.97 199.65 81.11 o -2 3 -9 253.12 246.09 58.59 o -1 3 -9 206.53 152.87 53.64 o 0 3 -9 103.66 110.05 62.03 o 1 3 -9 54.76 90.76 50.64 o 2 3 -9 6.50 0.59 46.57 o 3 3 -9 557.14 418.32 59.15 o 4 3 -9 315.98 262.42 52.63 o 5 3 -9 654.24 608.88 56.83 o 6 3 -9 34.05 25.48 54.59 o 7 3 -9 171.88 125.04 66.69 o 8 3 -9 69.67 75.46 68.39 o 9 3 -9 49.05 56.58 84.90 o -1 4 -9 9.36 16.29 94.57 o 0 4 -9 278.38 161.66 99.89 o 1 4 -9 207.60 276.19 91.56 o 2 4 -9 120.66 73.60 84.81 o 3 4 -9 10.49 8.09 75.28 o 4 4 -9 20.86 28.54 90.97 o 5 4 -9 48.08 68.26 80.95 o 6 4 -9 71.71 69.77 97.76 o 12 0 -8 767.08 762.86 70.01 o -6 1 -8 9.29 9.69 48.40 o -5 1 -8 380.55 402.17 42.18 o -4 1 -8 156.18 140.10 42.16 o -2 1 -8 252.51 239.42 32.36 o -1 1 -8 1337.60 1414.81 26.60 o 0 1 -8 599.46 587.48 36.60 o 12 1 -8 27.50 23.90 77.10 o -7 2 -8 174.82 184.45 85.70 o -6 2 -8 152.88 168.43 64.10 o -5 2 -8 249.57 211.40 54.23 o -4 2 -8 269.89 287.01 43.46 o -3 2 -8 251.98 218.57 48.02 o -2 2 -8 783.04 742.17 50.12 o -1 2 -8 166.93 229.71 30.48 o 1 2 -8 328.35 325.48 13.21 o 2 2 -8 176.76 162.24 7.24 o 12 2 -8 72.91 110.41 98.71 o -5 3 -8 119.86 63.45 77.09 o -4 3 -8 236.62 228.22 70.34 o -3 3 -8 108.12 71.96 69.06 o -2 3 -8 122.40 111.42 56.83 o -1 3 -8 24.48 11.04 53.60 o 0 3 -8 187.08 178.69 58.46 o 1 3 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32.20 41.38 o -2 2 -7 418.82 403.73 37.62 o -1 2 -7 2256.67 2255.92 80.20 o 0 2 -7 376.44 361.26 16.31 o 1 2 -7 51.67 44.30 12.98 o 2 2 -7 609.42 608.76 11.26 o 4 2 -7 453.17 426.37 9.65 o 5 2 -7 1104.27 1131.35 23.68 o 6 2 -7 141.91 129.73 10.10 o 7 2 -7 176.21 167.37 13.52 o 8 2 -7 447.87 457.11 16.94 o 9 2 -7 260.60 233.84 21.35 o 11 2 -7 20.68 21.78 66.58 o 12 2 -7 166.72 187.76 84.55 o -6 3 -7 127.85 175.97 73.17 o -5 3 -7 103.89 71.61 69.93 o -4 3 -7 49.36 36.39 55.98 o -3 3 -7 14.71 32.43 48.02 o -2 3 -7 33.51 38.32 51.56 o -1 3 -7 331.29 292.14 44.42 o 0 3 -7 116.18 89.03 46.22 o 1 3 -7 1089.60 1105.86 62.79 o 2 3 -7 213.80 189.82 40.81 o 3 3 -7 934.55 865.15 55.96 o 4 3 -7 127.14 110.46 45.63 o 5 3 -7 177.19 172.81 15.59 o 6 3 -7 182.57 151.09 51.23 o 7 3 -7 77.50 61.12 51.92 o 8 3 -7 154.38 128.04 57.80 o 10 3 -7 92.69 120.20 90.88 o -4 4 -7 167.56 134.28 87.40 o -3 4 -7 248.78 199.85 88.73 o -2 4 -7 180.11 155.82 73.53 o -1 4 -7 19.61 37.50 75.16 o 0 4 -7 29.11 53.34 69.86 o 1 4 -7 50.70 64.42 60.19 o 2 4 -7 120.77 140.91 61.83 o 3 4 -7 134.25 81.73 58.80 o 4 4 -7 325.81 359.55 67.41 o 5 4 -7 47.90 34.94 66.64 o 6 4 -7 409.67 376.05 77.29 o 7 4 -7 110.10 139.93 84.21 o 12 0 -6 471.88 551.24 59.88 o -7 1 -6 203.04 236.14 42.27 o -6 1 -6 152.95 131.28 35.87 o -5 1 -6 1275.14 1272.69 52.91 o -4 1 -6 337.00 309.42 17.94 o -3 1 -6 20.96 36.38 15.53 o -2 1 -6 777.90 731.03 30.14 o -1 1 -6 1948.21 2011.33 22.82 o 0 1 -6 232.96 244.76 11.12 o 1 1 -6 114.51 100.81 4.79 o 3 1 -6 2486.56 2529.19 59.44 o 4 1 -6 897.46 865.98 34.42 o 5 1 -6 2312.79 2404.50 55.99 o 10 1 -6 38.60 41.94 36.29 o 11 1 -6 36.98 30.95 59.75 o 12 1 -6 234.50 196.37 70.12 o 13 1 -6 455.23 445.70 91.61 o -8 2 -6 120.65 106.01 70.95 o -7 2 -6 219.65 244.96 57.50 o -6 2 -6 226.46 265.93 46.79 o -5 2 -6 124.76 129.84 44.64 o -4 2 -6 559.61 515.01 41.45 o -3 2 -6 425.00 393.22 35.53 o -2 2 -6 262.21 257.06 34.30 o -1 2 -6 551.38 492.87 37.99 o 0 2 -6 146.47 137.41 12.66 o 3 2 -6 1279.09 1258.91 43.48 o 4 2 -6 1272.70 1350.78 23.78 o 5 2 -6 441.39 437.30 12.99 o 6 2 -6 406.88 406.88 11.36 o 7 2 -6 503.96 512.76 16.15 o 8 2 -6 237.52 206.23 17.74 o 9 2 -6 327.78 307.75 22.35 o 10 2 -6 231.26 218.33 25.24 o 11 2 -6 83.85 81.48 30.71 o 12 2 -6 246.24 309.62 82.72 o -7 3 -6 167.82 160.34 82.60 o -6 3 -6 110.89 79.63 71.04 o -5 3 -6 46.52 36.19 61.25 o -4 3 -6 95.63 95.21 54.37 o -3 3 -6 115.79 57.31 43.08 o -2 3 -6 702.92 613.30 47.87 o -1 3 -6 714.60 642.40 48.54 o 0 3 -6 502.37 440.57 44.63 o 1 3 -6 44.32 17.95 44.59 o 2 3 -6 580.23 507.33 42.29 o 3 3 -6 332.36 306.69 41.38 o 4 3 -6 106.61 67.33 44.49 o 5 3 -6 190.48 180.21 14.19 o 6 3 -6 131.49 125.58 18.09 o 7 3 -6 154.41 137.03 20.67 o 8 3 -6 945.48 966.86 27.56 o 10 3 -6 460.66 444.94 72.80 o 11 3 -6 8.16 16.10 86.30 o -5 4 -6 257.56 243.58 84.47 o -4 4 -6 97.41 62.29 70.60 o -3 4 -6 304.16 249.71 71.44 o -2 4 -6 154.39 88.78 70.48 o -1 4 -6 81.67 70.73 70.41 o 0 4 -6 54.62 38.28 54.52 o 1 4 -6 119.81 108.07 64.24 o 2 4 -6 285.79 231.12 65.04 o 3 4 -6 393.61 421.16 55.01 o 4 4 -6 3.92 5.55 61.11 o 5 4 -6 266.49 286.78 57.68 o 6 4 -6 166.48 213.06 61.31 o 7 4 -6 155.09 156.96 70.97 o 8 4 -6 1.99 8.35 94.00 o -7 0 -5 57.96 77.61 26.52 o -5 0 -5 1100.30 1161.99 21.32 o -1 0 -5 6552.89 6293.16 49.15 o 3 0 -5 714.34 986.22 35.87 o 11 0 -5 125.98 76.44 47.85 o -8 1 -5 266.75 311.62 42.42 o -7 1 -5 399.80 429.20 33.81 o -6 1 -5 919.07 936.46 43.90 o -5 1 -5 369.01 366.20 30.46 o -4 1 -5 1010.29 982.94 33.10 o -3 1 -5 95.85 75.18 24.44 o -2 1 -5 320.40 317.91 11.83 o -1 1 -5 307.80 279.26 8.12 o 0 1 -5 2724.49 2839.10 30.58 o 1 1 -5 745.70 741.35 8.35 o 2 1 -5 270.18 238.53 10.78 o 3 1 -5 2014.03 2092.15 36.98 o 4 1 -5 2719.91 2753.83 17.92 o 5 1 -5 1272.82 1335.14 17.91 o 6 1 -5 220.90 241.53 9.65 o 7 1 -5 148.97 135.29 12.15 o 8 1 -5 712.75 742.07 20.72 o 9 1 -5 166.72 133.01 15.58 o 10 1 -5 376.31 385.38 25.06 o 11 1 -5 130.76 142.66 58.20 o 12 1 -5 380.25 391.96 64.04 o 13 1 -5 118.64 119.13 83.41 o -8 2 -5 181.79 217.76 61.00 o -7 2 -5 55.47 48.11 51.68 o -6 2 -5 168.73 169.66 41.26 o -5 2 -5 912.21 787.54 47.85 o -4 2 -5 338.70 359.85 34.83 o -3 2 -5 249.80 224.52 28.44 o -2 2 -5 875.00 881.80 47.02 o -1 2 -5 423.25 419.46 32.91 o 1 2 -5 1178.39 1088.00 49.76 o 2 2 -5 439.34 413.81 15.65 o 3 2 -5 1758.89 1838.37 24.17 o 4 2 -5 819.19 830.62 15.24 o 5 2 -5 627.21 643.58 12.61 o 6 2 -5 373.70 371.99 13.12 o 7 2 -5 434.12 410.96 16.05 o 8 2 -5 487.92 512.80 19.16 o 9 2 -5 383.20 356.77 18.52 o 10 2 -5 366.91 348.95 25.07 o 11 2 -5 38.52 21.40 31.17 o 12 2 -5 38.12 43.24 38.17 o -8 3 -5 31.74 0.52 83.50 o -7 3 -5 115.95 104.36 73.65 o -6 3 -5 80.30 72.70 56.58 o -5 3 -5 115.19 102.82 52.81 o -4 3 -5 151.62 153.91 44.07 o -3 3 -5 738.44 669.50 50.97 o -2 3 -5 126.42 84.29 46.01 o 0 3 -5 370.33 325.57 41.37 o 1 3 -5 217.56 190.98 41.14 o 2 3 -5 123.50 155.66 30.76 o 3 3 -5 119.53 101.04 32.11 o 4 3 -5 141.52 118.73 37.92 o 5 3 -5 376.17 370.28 38.42 o 6 3 -5 160.95 138.46 16.81 o 7 3 -5 525.40 544.03 19.73 o 8 3 -5 141.08 110.51 23.70 o 9 3 -5 705.45 638.58 35.77 o 10 3 -5 35.97 41.59 35.15 o 11 3 -5 83.49 63.10 98.33 o -6 4 -5 195.83 185.56 88.96 o -5 4 -5 17.08 20.02 68.23 o -4 4 -5 60.71 61.35 62.60 o -3 4 -5 41.59 61.07 73.01 o -2 4 -5 122.77 103.96 60.74 o -1 4 -5 32.69 20.17 59.46 o 0 4 -5 136.24 82.96 64.16 o 1 4 -5 131.39 104.24 61.04 o 2 4 -5 498.79 472.79 57.12 o 3 4 -5 169.10 154.14 51.49 o 4 4 -5 586.16 518.02 54.33 o 5 4 -5 421.53 461.73 52.53 o 6 4 -5 33.25 40.95 28.44 o 7 4 -5 46.23 46.46 29.41 o 8 4 -5 86.70 59.81 74.66 o 0 5 -5 150.31 124.81 105.20 o 1 5 -5 24.87 18.18 96.44 o 2 5 -5 173.73 163.85 70.45 o 3 5 -5 179.17 142.35 74.17 o -8 0 -4 65.80 -0.99 29.51 o -6 0 -4 645.96 753.14 20.20 o -4 0 -4 4438.48 4707.84 42.78 o -2 0 -4 3076.42 3275.90 33.56 o 0 0 -4 4835.49 4537.51 135.86 o 4 0 -4 6443.92 6824.91 92.06 o 6 0 -4 1451.45 1504.03 45.30 o 10 0 -4 276.14 254.48 36.29 o 12 0 -4 16.53 18.51 58.91 o -8 1 -4 320.64 289.12 35.98 o -7 1 -4 73.28 88.78 17.79 o -6 1 -4 926.13 1025.16 29.70 o -5 1 -4 793.82 820.92 20.36 o -4 1 -4 87.93 63.79 16.33 o -3 1 -4 172.84 125.19 16.59 o -2 1 -4 101.77 84.19 7.41 o -1 1 -4 2733.11 2874.59 41.79 o 0 1 -4 905.41 874.72 12.34 o 1 1 -4 2705.13 2743.22 24.53 o 2 1 -4 351.49 328.43 7.37 o 3 1 -4 2662.62 2696.43 22.73 o 4 1 -4 1075.39 1100.61 12.28 o 5 1 -4 884.81 883.68 16.74 o 6 1 -4 68.38 63.76 6.47 o 7 1 -4 197.89 193.18 8.98 o 8 1 -4 344.41 336.89 10.23 o 9 1 -4 853.24 856.71 18.30 o 10 1 -4 511.72 487.05 15.37 o 11 1 -4 130.78 136.06 27.08 o 12 1 -4 105.97 77.69 63.29 o 13 1 -4 558.68 635.02 84.33 o -9 2 -4 110.48 146.11 65.30 o -8 2 -4 279.76 253.82 53.52 o -7 2 -4 312.58 282.24 42.55 o -6 2 -4 924.20 886.19 50.50 o -5 2 -4 159.44 160.76 29.39 o -4 2 -4 134.62 140.33 17.98 o -3 2 -4 416.79 433.06 27.05 o -2 2 -4 71.44 65.79 16.18 o 1 2 -4 648.60 614.32 20.54 o 2 2 -4 204.59 193.41 13.26 o 3 2 -4 1605.78 1653.18 20.41 o 4 2 -4 1270.70 1267.32 23.94 o 5 2 -4 963.79 1005.74 20.37 o 6 2 -4 116.40 112.65 8.06 o 7 2 -4 228.34 231.65 12.08 o 8 2 -4 583.51 604.59 19.18 o 9 2 -4 275.85 251.51 20.26 o 10 2 -4 377.78 336.23 26.28 o 11 2 -4 212.96 169.11 30.42 o 12 2 -4 302.35 309.86 39.56 o -8 3 -4 42.34 43.29 54.24 o -7 3 -4 78.77 102.68 67.17 o -6 3 -4 206.39 142.89 60.03 o -5 3 -4 347.12 311.18 51.70 o -4 3 -4 620.72 598.14 47.26 o -3 3 -4 40.04 24.96 39.36 o -2 3 -4 1439.24 1427.72 66.74 o -1 3 -4 96.16 132.66 36.84 o 0 3 -4 399.27 397.92 34.87 o 1 3 -4 295.93 272.38 34.80 o 2 3 -4 74.89 59.76 22.00 o 3 3 -4 71.82 58.58 25.57 o 4 3 -4 865.67 836.45 31.27 o 5 3 -4 232.13 218.76 31.63 o 6 3 -4 801.06 846.66 21.02 o 7 3 -4 253.51 237.11 17.74 o 8 3 -4 400.57 374.55 23.54 o 9 3 -4 92.09 69.21 26.91 o 10 3 -4 84.45 61.97 34.00 o 11 3 -4 103.86 81.10 43.65 o -6 4 -4 53.66 48.77 88.21 o -5 4 -4 141.01 99.25 80.66 o -4 4 -4 197.67 146.79 75.40 o -3 4 -4 145.01 126.86 60.76 o -2 4 -4 461.22 413.73 45.72 o -1 4 -4 453.83 383.78 54.89 o 0 4 -4 34.25 19.84 49.76 o 1 4 -4 319.61 263.25 47.10 o 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