#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:21:09 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180853 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018426.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_2018426_Fobs loop_ _publ_author_name 'Atria, Ana Mar\'ia' 'Garland, Maria Teresa' 'Baggio, Ricardo' _publ_section_title ; Two isomorphous lanthanide crotonate complexes: di-\m-but-2-enoato-bis[diaquabis(but-2-enoato)dysprosium(III)] adenine monosolvate heptahydrate and the samarium(II) analogue ; _journal_coeditor_code SK3428 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m80 _journal_page_last m84 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.075 _cell_angle_beta 83.958 _cell_angle_gamma 61.833 _cell_length_a 10.6136 _cell_length_b 10.8082 _cell_length_c 11.3376 _exptl_crystal_F_000 582.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file sk3428Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.89 _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 22621.13 18827.68 607.47 o 2 0 0 13584.60 13347.57 370.31 o 3 0 0 1806.94 1764.44 39.77 o 4 0 0 59.14 72.55 5.75 o 5 0 0 1222.59 1382.84 27.03 o 6 0 0 2847.11 2821.34 53.01 o 7 0 0 1380.64 1431.13 28.82 o 8 0 0 2467.66 2603.09 90.32 o 9 0 0 2690.75 2790.22 97.50 o 10 0 0 1627.16 1607.56 61.35 o 11 0 0 1201.27 1215.62 50.35 o -11 1 0 760.34 832.59 38.39 o -10 1 0 1039.77 1125.90 46.97 o -9 1 0 723.01 743.75 33.12 o -8 1 0 1356.90 1366.92 35.61 o -7 1 0 13.41 26.56 3.35 o -6 1 0 330.91 357.84 10.33 o -5 1 0 398.04 428.62 13.26 o -4 1 0 5851.46 6056.62 109.60 o -3 1 0 5654.75 5612.42 101.20 o -2 1 0 2321.42 2403.90 43.92 o 0 1 0 11261.24 11437.96 253.03 o 1 1 0 16387.47 16300.69 419.08 o 3 1 0 1317.03 1484.62 27.77 o 4 1 0 4991.34 5304.83 95.87 o 5 1 0 7400.88 7696.06 138.63 o 6 1 0 2386.89 2384.24 45.05 o 7 1 0 4501.63 4663.06 85.97 o 8 1 0 2521.97 2605.04 61.80 o 9 1 0 2318.13 2309.90 56.09 o 10 1 0 637.55 662.72 30.75 o 11 1 0 129.60 110.44 11.69 o -10 2 0 264.48 275.90 18.43 o -9 2 0 312.87 311.95 19.05 o -8 2 0 35.11 37.57 5.92 o -7 2 0 491.61 441.56 14.62 o -6 2 0 630.92 629.89 20.17 o -5 2 0 1634.78 1668.37 74.39 o -4 2 0 4474.36 4360.69 79.68 o -3 2 0 17115.42 16104.91 486.06 o -2 2 0 1335.23 1296.20 29.50 o -1 2 0 11262.75 10274.99 743.87 o 0 2 0 3966.71 4083.53 130.30 o 1 2 0 337.30 475.48 16.23 o 2 2 0 1959.55 2179.95 49.15 o 3 2 0 43633.10 41307.43 898.10 o 4 2 0 10181.49 10195.95 182.46 o 5 2 0 20525.61 19972.01 355.89 o 6 2 0 5966.75 5774.13 104.93 o 7 2 0 3200.23 3146.74 72.89 o 8 2 0 1694.80 1640.38 40.78 o 9 2 0 110.69 111.59 6.52 o 10 2 0 90.75 101.57 6.76 o 11 2 0 42.67 47.57 8.22 o 12 2 0 389.44 384.73 22.53 o -9 3 0 103.30 95.53 8.42 o -8 3 0 292.37 275.52 11.63 o -7 3 0 1383.21 1400.39 36.78 o -6 3 0 1483.07 1478.80 37.91 o -5 3 0 3313.49 3250.54 76.00 o -4 3 0 2401.48 2252.58 53.40 o -3 3 0 2600.88 2606.75 70.39 o -2 3 0 6573.45 6542.86 146.02 o -1 3 0 6132.02 6364.48 141.64 o 0 3 0 519.54 667.86 16.69 o 1 3 0 1321.76 1324.15 30.14 o 2 3 0 8190.00 8412.16 183.11 o 3 3 0 496.81 511.23 16.87 o 4 3 0 38115.70 37480.29 815.69 o 5 3 0 9684.77 9806.17 216.09 o 6 3 0 8064.12 8110.37 146.16 o 7 3 0 1219.66 1169.07 29.73 o 8 3 0 1057.37 1041.40 27.57 o 9 3 0 44.54 50.34 8.90 o 10 3 0 176.27 170.72 8.40 o 11 3 0 515.00 490.56 16.83 o 12 3 0 1093.07 1195.85 49.31 o -9 4 0 212.31 218.71 10.99 o -8 4 0 1383.40 1390.55 85.67 o -7 4 0 2405.51 2402.65 59.64 o -6 4 0 4741.36 4733.90 109.94 o -5 4 0 1552.58 1554.84 68.39 o -4 4 0 2232.27 2171.04 52.27 o -3 4 0 287.31 292.14 9.86 o -2 4 0 251.25 304.94 26.63 o -1 4 0 38.65 104.71 24.81 o 0 4 0 3533.71 3407.05 62.12 o 1 4 0 3970.01 3834.31 84.77 o 2 4 0 8349.78 8095.75 145.13 o 3 4 0 9807.94 9994.03 178.86 o 4 4 0 14061.60 14681.22 262.22 o 5 4 0 6994.77 7400.93 163.79 o 6 4 0 267.09 312.02 16.64 o 7 4 0 246.26 216.82 11.37 o 8 4 0 1769.32 1742.54 42.99 o 9 4 0 2531.73 2428.26 58.68 o 10 4 0 1686.08 1652.20 42.27 o 11 4 0 1377.77 1304.09 35.22 o 12 4 0 714.74 765.36 23.69 o -8 5 0 1025.91 1029.99 38.36 o -7 5 0 1349.43 1324.37 36.44 o -6 5 0 719.63 686.40 26.44 o -5 5 0 1015.98 1009.13 28.02 o -4 5 0 357.72 331.50 11.79 o -3 5 0 542.66 512.87 15.54 o -2 5 0 1498.65 1339.38 48.72 o -1 5 0 1221.22 1103.99 46.31 o 0 5 0 4305.16 4246.30 77.30 o 1 5 0 20591.14 18634.46 586.71 o 2 5 0 5131.44 5232.43 94.79 o 3 5 0 6515.04 6287.45 113.47 o 4 5 0 2600.45 2759.02 70.50 o 5 5 0 146.24 158.28 4.80 o 6 5 0 12.95 30.22 3.03 o 7 5 0 2881.20 2935.25 68.32 o 8 5 0 2062.10 2053.32 49.80 o 9 5 0 5488.82 5436.25 124.03 o 10 5 0 3936.09 3765.82 131.92 o 11 5 0 2770.93 2732.24 100.04 o 12 5 0 1070.98 1083.27 30.96 o -7 6 0 441.84 459.79 17.30 o -6 6 0 98.75 90.24 7.25 o -5 6 0 39.23 34.49 4.51 o -4 6 0 647.50 620.33 45.23 o -3 6 0 3193.96 3020.03 78.79 o -2 6 0 1879.18 1768.57 43.63 o -1 6 0 4135.70 3822.50 88.03 o 0 6 0 4726.49 4553.88 103.73 o 1 6 0 4870.02 4784.96 92.67 o 2 6 0 2191.28 2232.85 41.95 o 3 6 0 1003.12 1047.34 25.50 o 4 6 0 361.19 401.84 18.86 o 5 6 0 1481.82 1514.85 36.55 o 6 6 0 4197.87 4347.99 125.92 o 7 6 0 1945.76 1924.55 46.50 o 8 6 0 2741.14 2918.50 68.75 o 9 6 0 983.24 977.45 26.94 o 10 6 0 2814.75 2777.61 120.82 o 11 6 0 245.11 232.83 20.48 o 12 6 0 111.46 102.66 7.54 o 13 6 0 0.29 10.93 6.06 o -6 7 0 130.80 123.38 8.70 o -5 7 0 256.08 234.96 11.02 o -4 7 0 1030.00 1015.13 29.03 o -3 7 0 1371.96 1376.93 36.44 o -2 7 0 4020.58 3773.39 88.40 o -1 7 0 2440.95 2457.05 58.96 o 0 7 0 1930.33 1907.65 46.50 o 1 7 0 641.82 667.48 18.74 o 2 7 0 939.89 961.83 30.07 o 3 7 0 163.20 187.86 16.35 o 4 7 0 845.30 792.43 20.70 o 5 7 0 1768.12 1776.35 42.58 o 6 7 0 4353.75 4303.70 97.96 o 7 7 0 3410.45 3436.93 79.68 o 8 7 0 2334.37 2286.01 55.15 o 9 7 0 2106.12 2083.38 51.40 o 10 7 0 153.09 144.68 9.09 o 11 7 0 95.93 69.54 6.13 o 12 7 0 72.57 63.98 10.22 o -5 8 0 888.99 955.38 29.20 o -4 8 0 1498.46 1483.75 40.28 o -3 8 0 1792.13 1727.67 63.09 o -2 8 0 1662.18 1563.93 40.83 o -1 8 0 980.76 906.24 25.54 o 0 8 0 468.40 429.24 14.22 o 1 8 0 18.92 36.85 6.59 o 2 8 0 1445.86 1457.49 50.12 o 3 8 0 2120.67 1991.37 74.91 o 4 8 0 1767.05 1808.54 36.92 o 5 8 0 3520.70 3508.08 80.55 o 6 8 0 2631.29 2704.22 63.54 o 7 8 0 2901.29 2928.50 68.91 o 8 8 0 873.52 855.46 24.02 o 9 8 0 622.39 572.05 18.11 o 10 8 0 82.60 65.68 5.80 o 11 8 0 118.89 102.71 7.34 o 12 8 0 177.27 180.79 9.53 o -3 9 0 555.42 542.14 24.88 o -2 9 0 256.20 247.99 19.61 o -1 9 0 70.71 60.63 5.69 o 0 9 0 3.17 6.68 4.06 o 1 9 0 956.22 919.81 25.82 o 2 9 0 1959.16 1937.82 48.01 o 3 9 0 3489.98 3378.95 78.90 o 4 9 0 5185.94 5192.88 168.08 o 5 9 0 5728.92 5805.80 130.67 o 6 9 0 2257.38 2261.11 54.23 o 7 9 0 280.76 294.20 10.98 o 8 9 0 73.24 91.16 6.15 o 9 9 0 58.91 65.13 6.67 o 10 9 0 613.73 588.35 19.11 o 11 9 0 682.66 705.63 22.39 o 12 9 0 878.60 888.15 26.96 o -2 10 0 160.63 142.05 8.73 o -1 10 0 601.97 599.38 25.65 o 0 10 0 1217.31 1206.30 33.55 o 1 10 0 1202.74 1233.43 33.72 o 2 10 0 1775.84 1706.45 43.82 o 3 10 0 1751.22 1771.20 71.05 o 4 10 0 1552.01 1482.67 53.38 o 5 10 0 399.40 407.26 19.15 o 6 10 0 127.37 122.81 10.34 o 7 10 0 20.97 29.89 5.15 o 8 10 0 263.27 274.98 12.66 o 9 10 0 510.42 525.27 19.44 o 10 10 0 1236.59 1290.62 50.20 o 11 10 0 974.43 949.81 28.09 o 0 11 0 1427.28 1438.95 39.64 o 1 11 0 1471.70 1449.17 39.33 o 2 11 0 1287.11 1240.87 36.64 o 3 11 0 728.60 706.96 30.91 o 4 11 0 266.09 240.99 10.17 o 5 11 0 17.95 17.08 4.31 o 6 11 0 204.93 191.75 12.28 o 7 11 0 1477.96 1392.84 51.95 o 8 11 0 1380.57 1402.35 37.02 o 9 11 0 1217.68 1254.46 34.19 o 10 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1575.14 1509.70 54.75 o -4 -10 1 2036.39 1889.27 66.48 o -3 -10 1 1195.74 1238.27 33.03 o -2 -10 1 846.75 857.34 35.33 o -1 -10 1 68.65 68.17 5.93 o 0 -10 1 71.71 66.96 7.50 o 1 -10 1 3.72 4.69 3.15 o 2 -10 1 254.24 273.75 14.49 o -12 -9 1 233.67 224.16 11.11 o -11 -9 1 214.06 196.47 13.23 o -10 -9 1 1.34 0.04 2.10 o -9 -9 1 838.80 813.37 31.45 o -8 -9 1 1283.44 1266.24 42.98 o -7 -9 1 2007.24 2041.72 50.16 o -6 -9 1 2774.06 2680.67 63.61 o -5 -9 1 4269.61 4395.21 100.46 o -4 -9 1 1795.10 1740.06 60.98 o -3 -9 1 1392.24 1362.54 47.17 o -2 -9 1 9.17 13.87 2.60 o -1 -9 1 181.39 174.50 8.22 o 0 -9 1 382.13 363.60 16.33 o 1 -9 1 615.86 610.71 19.76 o 2 -9 1 1175.21 1138.57 32.34 o 3 -9 1 1355.49 1361.26 38.15 o -12 -8 1 54.78 37.84 5.14 o -11 -8 1 73.28 67.16 6.26 o -10 -8 1 833.74 808.66 24.16 o -9 -8 1 2688.28 2622.00 63.53 o -8 -8 1 2847.53 2850.18 67.90 o -7 -8 1 3067.78 2995.68 70.52 o -6 -8 1 3087.63 3029.53 70.81 o -5 -8 1 423.57 415.33 13.06 o -4 -8 1 107.65 116.79 4.49 o -3 -8 1 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1971.20 1949.36 49.82 o 7 -5 1 1040.24 1024.41 29.94 o 8 -5 1 537.22 503.10 18.50 o -12 -4 1 371.93 387.00 14.96 o -11 -4 1 235.65 212.50 10.08 o -10 -4 1 483.33 446.81 15.45 o -9 -4 1 41.60 44.39 12.31 o -8 -4 1 1151.31 1075.29 28.47 o -7 -4 1 3692.01 3578.62 82.40 o -6 -4 1 11781.99 11819.44 260.52 o -5 -4 1 12251.67 12345.45 271.28 o -4 -4 1 19824.89 20139.69 358.84 o -3 -4 1 15419.20 15874.07 283.10 o -2 -4 1 8128.60 8043.35 144.23 o -1 -4 1 12.73 17.04 1.77 o 0 -4 1 2995.48 3187.84 58.41 o 1 -4 1 689.30 627.06 18.89 o 2 -4 1 5225.65 5197.53 117.43 o 3 -4 1 3285.13 3251.14 75.53 o 4 -4 1 3938.87 3853.18 89.25 o 5 -4 1 2802.25 2832.82 94.06 o 6 -4 1 3207.47 3132.92 75.10 o 7 -4 1 1242.81 1223.78 33.74 o 8 -4 1 208.41 189.56 9.99 o -12 -3 1 33.96 35.63 7.44 o -11 -3 1 5.37 5.19 2.66 o -10 -3 1 230.23 225.38 9.92 o -9 -3 1 2444.61 2292.27 55.75 o -8 -3 1 3975.21 3987.88 91.94 o -7 -3 1 2088.78 2141.18 51.09 o -6 -3 1 7981.32 7881.78 175.12 o -5 -3 1 8693.06 8822.77 194.72 o -4 -3 1 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