#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/68/2206854.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_2206854_Fobs loop_ _publ_author_name 'Miao, Qian' 'Hu, Mao-Lin' _publ_section_title ; Tetraaquabis(uracil-1-acetato)cadmium(II) ; _journal_coeditor_code BH6032 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2083 _journal_page_last m2085 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.452 _cell_angle_gamma 90.000 _cell_length_a 12.6956 _cell_length_b 5.1295 _cell_length_c 13.9659 _exptl_crystal_F_000 524.00 _reflns_d_resolution_high 0.8346 _[local]_cod_data_source_file bh6032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m26m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.97 _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+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 3716.66 3172.25 94.58 o 2 0 0 3824.34 3742.60 61.27 o 3 0 0 1700.69 1785.87 30.17 o 4 0 0 13409.84 13108.23 211.56 o 5 0 0 13752.90 13463.85 220.73 o 6 0 0 3069.29 2956.64 50.50 o 7 0 0 3447.90 3450.00 58.88 o 8 0 0 2410.83 2381.63 52.97 o 9 0 0 709.07 712.49 15.99 o 10 0 0 6330.84 6554.94 162.22 o 11 0 0 491.81 518.96 22.54 o 12 0 0 3077.68 3135.64 86.42 o 13 0 0 1226.71 1155.80 40.85 o 14 0 0 390.61 410.15 21.95 o 15 0 0 66.37 78.74 10.96 o 1 1 0 3948.57 3967.08 41.08 o 2 1 0 600.75 689.44 8.15 o 3 1 0 348.81 370.01 4.50 o 4 1 0 3324.63 3579.49 37.52 o 5 1 0 1406.12 1543.41 19.52 o 6 1 0 10.05 13.57 1.17 o 7 1 0 1.14 0.52 0.76 o 8 1 0 110.68 105.39 3.41 o 9 1 0 4.56 7.92 1.74 o 10 1 0 20.79 18.20 2.45 o 11 1 0 178.81 182.04 12.89 o 12 1 0 0.10 3.41 3.71 o 13 1 0 111.78 119.47 8.38 o 14 1 0 149.51 137.35 12.71 o 0 2 0 276.03 245.47 11.36 o 1 2 0 2360.50 2277.75 25.03 o 2 2 0 506.68 436.76 6.32 o 3 2 0 2863.06 2716.73 29.44 o 4 2 0 7558.34 7887.85 81.74 o 5 2 0 2314.97 2360.26 26.31 o 6 2 0 2872.91 2891.81 31.88 o 7 2 0 693.03 706.17 9.85 o 8 2 0 3312.08 3492.86 45.22 o 9 2 0 2083.62 2161.10 33.91 o 10 2 0 607.89 645.40 16.21 o 11 2 0 722.45 702.69 15.15 o 12 2 0 53.04 65.02 6.03 o 13 2 0 793.49 845.06 34.16 o 14 2 0 469.40 490.68 25.52 o 1 3 0 202.81 207.65 4.36 o 2 3 0 265.69 235.30 4.78 o 3 3 0 1144.50 1202.57 16.91 o 4 3 0 231.56 232.11 4.59 o 5 3 0 396.11 401.73 6.69 o 6 3 0 21.68 22.63 1.68 o 7 3 0 262.67 252.97 7.25 o 8 3 0 6.08 14.95 3.25 o 9 3 0 10.05 13.55 3.17 o 10 3 0 363.13 353.93 12.39 o 11 3 0 109.34 117.40 7.22 o 12 3 0 23.49 34.00 5.19 o 13 3 0 79.34 83.98 10.72 o 0 4 0 3320.92 3325.59 59.91 o 1 4 0 1913.78 1859.66 25.79 o 2 4 0 3329.82 3325.57 41.94 o 3 4 0 1442.99 1428.84 20.49 o 4 4 0 1169.26 1126.64 24.92 o 5 4 0 991.61 952.00 15.21 o 6 4 0 1723.55 1741.85 28.92 o 7 4 0 968.93 997.47 19.15 o 8 4 0 277.58 249.83 14.13 o 9 4 0 707.68 738.96 20.21 o 10 4 0 1376.54 1340.43 31.14 o 11 4 0 560.59 602.19 18.46 o 1 5 0 202.43 202.47 7.35 o 2 5 0 324.95 296.68 8.97 o 3 5 0 187.17 175.94 8.75 o 4 5 0 55.85 56.84 4.30 o 5 5 0 19.33 20.56 3.94 o 6 5 0 2.18 7.57 2.95 o 7 5 0 212.48 198.21 13.86 o 8 5 0 0.47 8.54 4.76 o 0 6 0 97.01 103.35 10.36 o 1 6 0 298.32 296.76 9.92 o 2 6 0 788.45 812.54 18.16 o 3 6 0 116.58 140.34 15.10 o -14 1 1 719.64 718.48 33.46 o -13 1 1 805.80 777.70 22.08 o -12 1 1 1175.21 1116.25 27.28 o -11 1 1 393.31 388.86 15.36 o -10 1 1 2733.66 2753.56 41.66 o -9 1 1 2119.72 2015.08 62.41 o -8 1 1 2242.22 2342.23 35.02 o -7 1 1 1112.89 1048.79 14.42 o -6 1 1 8184.20 8855.77 118.92 o -5 1 1 5288.66 5310.70 55.01 o -4 1 1 6726.93 7010.35 80.58 o -3 1 1 1062.20 1042.62 13.23 o -2 1 1 7737.78 7719.43 130.46 o -1 1 1 2655.88 2698.43 36.63 o 0 1 1 9792.40 8945.61 222.24 o 1 1 1 7372.62 7079.95 66.83 o 2 1 1 4739.25 4645.23 40.69 o 3 1 1 5892.64 6152.80 57.90 o 4 1 1 6211.95 6363.83 65.86 o 5 1 1 468.37 407.25 8.13 o 6 1 1 5479.52 5579.23 65.52 o 7 1 1 6047.05 6217.10 73.16 o 8 1 1 3021.59 2986.25 68.24 o 9 1 1 162.34 160.63 5.91 o 10 1 1 438.19 429.30 10.36 o 11 1 1 3381.18 3449.17 51.77 o 12 1 1 1099.95 1096.89 27.18 o 13 1 1 436.87 443.69 19.34 o 14 1 1 293.60 293.72 12.95 o -14 2 1 8.86 19.14 4.50 o -13 2 1 124.18 141.10 8.56 o -12 2 1 0.13 -0.93 2.45 o -11 2 1 34.94 38.61 4.04 o -10 2 1 89.95 102.38 4.87 o -9 2 1 30.13 28.67 2.65 o -8 2 1 541.96 575.49 10.23 o -7 2 1 0.90 0.24 0.99 o -6 2 1 66.85 77.27 2.33 o -5 2 1 441.60 497.10 7.16 o -4 2 1 107.82 112.20 2.93 o -3 2 1 428.05 449.94 7.26 o -2 2 1 33.99 37.79 1.70 o -1 2 1 345.92 330.52 5.07 o 0 2 1 1471.54 1492.30 15.43 o 1 2 1 1452.17 1495.36 17.17 o 2 2 1 459.29 494.90 6.97 o 3 2 1 156.23 170.94 3.25 o 4 2 1 914.30 872.79 10.93 o 5 2 1 1393.39 1533.27 17.94 o 6 2 1 1197.46 1337.98 16.19 o 7 2 1 46.82 43.20 2.02 o 8 2 1 197.38 192.04 4.29 o 9 2 1 83.76 81.85 6.16 o 10 2 1 40.63 47.42 3.75 o 11 2 1 62.01 61.07 4.34 o 12 2 1 65.20 65.05 5.63 o 13 2 1 0.01 1.10 4.54 o 14 2 1 122.17 130.81 13.50 o -13 3 1 473.96 488.03 24.95 o -12 3 1 539.51 584.11 17.70 o -11 3 1 167.86 179.93 8.70 o -10 3 1 1351.53 1393.83 50.47 o -9 3 1 1475.71 1516.68 32.50 o -8 3 1 881.28 901.88 17.57 o -7 3 1 1343.72 1430.07 20.58 o -6 3 1 683.67 690.89 10.02 o -5 3 1 1731.33 1715.78 20.45 o -4 3 1 2081.80 2090.69 24.12 o -3 3 1 5705.44 5713.06 67.65 o -2 3 1 5577.53 5597.66 66.22 o -1 3 1 1259.08 1194.69 14.88 o 0 3 1 4058.25 4155.57 50.36 o 1 3 1 4575.67 4621.81 49.74 o 2 3 1 3246.09 3149.26 34.97 o 3 3 1 4276.32 4297.66 42.37 o 4 3 1 1517.17 1485.96 23.31 o 5 3 1 3097.82 3246.30 40.42 o 6 3 1 901.64 880.39 13.66 o 7 3 1 2132.28 2117.67 28.02 o 8 3 1 1370.53 1312.95 28.49 o 9 3 1 1412.83 1442.84 31.18 o 10 3 1 1734.53 1728.36 59.91 o 11 3 1 1002.25 961.09 24.05 o 12 3 1 330.94 333.71 12.86 o -11 4 1 2.73 8.74 2.96 o -10 4 1 43.83 47.58 8.50 o -9 4 1 11.70 10.08 4.13 o -8 4 1 12.42 14.50 4.11 o -7 4 1 445.20 436.77 11.01 o -6 4 1 40.75 40.79 3.49 o -5 4 1 5.86 8.45 2.48 o -4 4 1 22.28 26.28 2.33 o -3 4 1 560.67 568.65 10.31 o -2 4 1 0.04 1.60 1.67 o -1 4 1 229.34 212.17 6.75 o 0 4 1 2.95 3.27 1.53 o 1 4 1 31.53 32.12 2.63 o 2 4 1 88.50 85.07 3.22 o 3 4 1 54.37 64.39 3.25 o 4 4 1 74.63 67.03 3.42 o 5 4 1 6.31 8.81 1.79 o 6 4 1 61.50 61.36 7.14 o 7 4 1 138.48 132.57 13.81 o 8 4 1 615.17 603.30 17.36 o 9 4 1 45.99 47.89 5.13 o 10 4 1 29.30 31.01 4.56 o 11 4 1 0.29 9.90 3.11 o -8 5 1 1396.23 1465.04 47.98 o -7 5 1 334.51 375.31 19.57 o -6 5 1 802.00 823.92 21.76 o -5 5 1 229.72 218.10 9.87 o -4 5 1 1705.37 1764.32 37.39 o -3 5 1 562.49 554.89 13.13 o -2 5 1 295.49 284.78 8.80 o -1 5 1 389.12 359.62 10.02 o 0 5 1 361.56 354.19 10.00 o 1 5 1 786.80 778.66 14.34 o 2 5 1 1657.58 1663.75 28.48 o 3 5 1 97.57 92.31 5.04 o 4 5 1 573.07 575.83 15.96 o 5 5 1 688.63 726.85 19.81 o 6 5 1 1124.31 1110.98 38.49 o 7 5 1 171.07 183.23 9.50 o 8 5 1 201.71 223.54 19.76 o -3 6 1 55.34 65.77 7.50 o -2 6 1 50.96 53.92 4.77 o -1 6 1 0.01 1.64 2.14 o 0 6 1 10.44 13.69 3.03 o 1 6 1 60.40 55.28 5.84 o 2 6 1 33.45 47.05 5.50 o -15 0 2 107.62 131.76 13.66 o -14 0 2 379.66 367.61 20.58 o -13 0 2 413.15 416.93 21.19 o -12 0 2 5441.70 5487.85 140.58 o -11 0 2 2.46 8.40 4.28 o -10 0 2 214.18 210.13 12.57 o -9 0 2 927.49 883.89 29.33 o -8 0 2 835.52 829.16 16.80 o -7 0 2 2824.07 2783.70 47.71 o -6 0 2 2270.03 2172.05 37.43 o -5 0 2 7718.58 8072.35 130.61 o -4 0 2 1250.75 1271.51 23.24 o -3 0 2 3871.02 4093.67 66.89 o -2 0 2 38798.78 38344.89 1273.68 o -1 0 2 4356.90 4447.15 103.15 o 0 0 2 6043.22 5972.45 133.77 o 1 0 2 12549.96 11561.59 267.87 o 2 0 2 5240.78 5536.14 89.88 o 3 0 2 2423.93 2296.75 54.02 o 4 0 2 3381.85 3104.21 52.30 o 5 0 2 7337.67 7344.43 161.94 o 6 0 2 3362.77 3107.85 53.57 o 7 0 2 8812.37 8949.99 146.94 o 8 0 2 3618.73 3771.70 65.43 o 9 0 2 2590.90 2598.16 47.34 o 10 0 2 2429.21 2497.73 46.35 o 11 0 2 3490.90 3542.55 95.08 o 12 0 2 953.66 972.61 35.40 o 13 0 2 436.92 423.06 21.71 o 14 0 2 1159.23 1195.27 43.20 o -14 1 2 54.54 51.82 6.33 o -13 1 2 6.24 6.35 3.40 o -12 1 2 50.25 51.55 5.68 o -11 1 2 309.01 296.50 11.33 o -10 1 2 344.61 353.46 11.91 o -9 1 2 303.30 315.35 8.37 o -8 1 2 49.33 47.46 3.80 o -7 1 2 29.85 31.83 1.66 o -6 1 2 636.75 741.58 10.47 o -5 1 2 769.80 826.02 13.56 o -4 1 2 3612.22 3766.70 44.25 o -3 1 2 3556.56 3533.05 47.50 o -2 1 2 343.47 367.75 6.21 o -1 1 2 6671.81 6742.64 155.37 o 0 1 2 2065.33 1949.85 26.33 o 1 1 2 3.45 2.85 0.90 o 2 1 2 2493.86 2383.62 23.26 o 3 1 2 912.65 941.96 11.03 o 4 1 2 5.66 5.20 0.67 o 5 1 2 245.40 284.43 4.62 o 6 1 2 36.81 36.02 1.97 o 7 1 2 1641.94 1765.30 23.24 o 8 1 2 393.69 385.76 7.46 o 9 1 2 17.19 25.65 2.09 o 10 1 2 317.92 306.90 8.54 o 11 1 2 1337.85 1327.49 23.66 o 12 1 2 0.02 7.74 10.25 o 13 1 2 0.87 4.35 3.30 o 14 1 2 70.54 83.80 9.55 o -14 2 2 407.31 446.72 30.18 o -13 2 2 622.20 607.18 19.04 o -12 2 2 686.93 697.66 19.98 o -11 2 2 2129.95 2149.39 34.69 o -10 2 2 1363.70 1400.10 20.76 o -9 2 2 3088.10 3003.91 104.47 o -8 2 2 4027.68 4165.11 51.60 o -7 2 2 2849.45 2943.44 37.30 o -6 2 2 4103.26 4383.11 46.92 o -5 2 2 1734.78 1658.29 19.17 o -4 2 2 6324.60 6407.63 66.89 o -3 2 2 3941.84 3932.27 53.99 o -2 2 2 2390.34 2157.33 60.79 o -1 2 2 4856.61 4727.35 55.21 o 0 2 2 42.35 18.08 1.08 o 1 2 2 10901.98 11043.64 113.27 o 2 2 2 6161.98 6288.55 60.63 o 3 2 2 7713.31 7853.17 74.37 o 4 2 2 2218.57 2225.47 24.77 o 5 2 2 2143.39 2157.79 24.32 o 6 2 2 2615.36 2620.65 26.89 o 7 2 2 1084.11 1053.10 15.16 o 8 2 2 927.06 934.46 12.69 o 9 2 2 1032.40 1059.55 19.48 o 10 2 2 50.80 61.41 5.18 o 11 2 2 900.12 836.76 24.14 o 12 2 2 479.50 485.11 15.29 o 13 2 2 778.02 858.26 35.35 o -13 3 2 81.89 108.80 12.18 o -12 3 2 6.97 14.23 5.21 o -11 3 2 31.87 45.18 4.87 o -10 3 2 0.16 0.63 1.61 o -9 3 2 42.99 35.81 2.84 o -8 3 2 26.24 18.07 2.16 o -7 3 2 383.56 358.45 7.76 o -6 3 2 0.72 0.38 1.12 o -5 3 2 47.32 57.98 2.36 o -4 3 2 584.47 558.46 10.89 o -3 3 2 52.62 45.07 2.34 o -2 3 2 1063.55 1061.14 15.07 o -1 3 2 268.62 263.08 5.39 o 0 3 2 89.44 85.45 3.64 o 1 3 2 705.53 770.51 10.69 o 2 3 2 44.99 51.97 2.29 o 3 3 2 1243.50 1311.95 16.50 o 4 3 2 11.30 15.27 1.70 o 5 3 2 32.59 33.96 2.31 o 6 3 2 148.90 149.37 4.39 o 7 3 2 61.07 53.44 3.36 o 8 3 2 341.82 313.74 11.04 o 9 3 2 12.70 17.80 3.41 o 10 3 2 9.77 12.02 3.08 o 11 3 2 73.38 86.56 6.58 o 12 3 2 1.41 7.40 2.76 o -11 4 2 148.90 166.42 12.55 o -10 4 2 308.93 332.18 12.52 o -9 4 2 221.75 240.11 18.94 o -8 4 2 862.89 898.32 18.10 o -7 4 2 948.57 933.95 18.26 o -6 4 2 677.50 688.07 14.52 o -5 4 2 714.21 727.26 14.84 o -4 4 2 446.61 451.14 10.51 o -3 4 2 3615.06 3584.91 52.05 o -2 4 2 2908.10 2713.03 104.44 o -1 4 2 1364.92 1383.48 23.35 o 0 4 2 1293.53 1333.69 31.70 o 1 4 2 640.67 625.68 11.32 o 2 4 2 1456.20 1374.98 18.04 o 3 4 2 1426.82 1404.27 18.42 o 4 4 2 1984.97 1993.44 27.30 o 5 4 2 1296.72 1339.12 19.93 o 6 4 2 122.29 126.39 6.73 o 7 4 2 1607.39 1705.89 36.00 o 8 4 2 1168.41 1126.44 26.71 o 9 4 2 1615.59 1617.84 35.49 o 10 4 2 601.11 619.52 18.65 o -8 5 2 0.24 5.53 3.97 o -7 5 2 103.85 112.34 7.42 o -6 5 2 8.98 12.64 3.61 o -5 5 2 11.08 11.58 4.39 o -4 5 2 77.43 72.33 6.22 o -3 5 2 262.05 235.55 9.24 o -2 5 2 11.46 12.48 2.58 o -1 5 2 4.98 7.95 2.35 o 0 5 2 0.64 0.41 1.79 o 1 5 2 77.91 80.36 5.02 o 2 5 2 101.67 100.53 4.61 o 3 5 2 87.24 84.08 6.11 o 4 5 2 29.95 30.76 4.09 o 5 5 2 3.07 4.61 2.36 o 6 5 2 0.30 2.94 2.66 o 7 5 2 127.85 118.36 7.67 o 8 5 2 0.06 3.30 2.49 o -2 6 2 192.68 190.98 14.26 o -1 6 2 349.20 350.24 10.95 o 0 6 2 710.50 708.56 16.78 o 1 6 2 296.80 322.27 10.53 o 2 6 2 366.64 401.21 22.12 o -14 1 3 665.12 631.68 20.00 o -13 1 3 561.89 573.92 18.07 o -12 1 3 610.83 594.28 17.87 o -11 1 3 2195.95 2230.97 46.51 o -10 1 3 1631.95 1601.40 33.79 o -9 1 3 2248.52 2264.48 34.39 o -8 1 3 1339.77 1390.45 22.34 o -7 1 3 1547.42 1478.83 23.05 o -6 1 3 6853.86 7061.55 95.57 o -5 1 3 10733.36 11456.81 152.22 o -4 1 3 1708.75 1675.56 24.46 o -3 1 3 1564.83 1488.00 20.86 o -2 1 3 2256.13 2244.21 30.53 o -1 1 3 33575.64 30887.89 778.89 o 0 1 3 3193.84 3112.14 36.51 o 1 1 3 4599.97 4487.35 46.67 o 2 1 3 5862.86 5932.63 56.07 o 3 1 3 5303.27 5443.18 63.29 o 4 1 3 4642.36 4658.28 54.88 o 5 1 3 6023.55 6161.81 64.41 o 6 1 3 1986.83 1904.65 24.18 o 7 1 3 2997.75 3045.35 38.02 o 8 1 3 1000.16 980.95 14.90 o 9 1 3 3181.63 3262.84 41.40 o 10 1 3 642.97 631.76 11.39 o 11 1 3 715.53 738.53 17.70 o 12 1 3 1218.99 1247.90 23.39 o 13 1 3 726.92 703.46 20.96 o 14 1 3 504.99 542.10 26.92 o -14 2 3 11.71 13.97 3.94 o -13 2 3 13.12 14.84 4.03 o -12 2 3 14.28 19.93 4.14 o -11 2 3 335.43 311.03 11.75 o -10 2 3 72.59 72.66 4.23 o -9 2 3 17.16 24.27 2.71 o -8 2 3 12.29 7.70 1.66 o -7 2 3 339.91 328.09 6.90 o -6 2 3 589.63 642.61 10.54 o -5 2 3 218.76 233.15 4.26 o -4 2 3 59.86 76.37 2.50 o -3 2 3 165.74 188.75 5.06 o -2 2 3 281.95 318.02 6.34 o -1 2 3 373.17 352.39 7.13 o 0 2 3 1058.68 1157.36 17.32 o 1 2 3 153.20 150.15 3.71 o 2 2 3 1088.84 1135.83 13.79 o 3 2 3 660.65 716.20 9.52 o 4 2 3 138.39 115.94 2.84 o 5 2 3 514.03 522.88 6.90 o 6 2 3 25.49 25.32 1.68 o 7 2 3 45.51 54.30 2.44 o 8 2 3 213.73 224.87 6.42 o 9 2 3 14.93 16.29 2.38 o 10 2 3 34.26 30.76 3.95 o 11 2 3 12.48 14.73 3.23 o 12 2 3 11.25 15.72 3.33 o 13 2 3 2.90 5.82 2.65 o -13 3 3 166.15 190.48 14.72 o -12 3 3 561.45 547.87 25.46 o -11 3 3 584.00 549.06 13.33 o -10 3 3 268.19 303.58 7.71 o -9 3 3 1058.20 1070.00 17.20 o -8 3 3 905.52 898.01 14.83 o -7 3 3 1578.90 1576.77 22.47 o -6 3 3 460.93 453.47 9.31 o -5 3 3 1529.56 1479.96 26.11 o -4 3 3 2126.70 2111.33 31.44 o -3 3 3 2739.37 2656.12 35.00 o -2 3 3 3878.21 3913.63 47.32 o -1 3 3 2317.04 2319.11 29.22 o 0 3 3 627.95 566.83 11.16 o 1 3 3 1762.24 1752.23 23.38 o 2 3 3 860.36 824.95 11.42 o 3 3 3 3404.60 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