#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:21:09 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180853 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018427.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_2018427_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 73.126 _cell_angle_beta 83.926 _cell_angle_gamma 61.784 _cell_length_a 10.6333 _cell_length_b 10.8473 _cell_length_c 11.3967 _exptl_crystal_F_000 574.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file sk3428IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.15 _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 19599.82 19134.67 457.38 o 2 0 0 11695.60 12135.51 413.43 o 3 0 0 1429.48 1349.80 19.15 o 4 0 0 14.75 16.10 1.52 o 5 0 0 1155.48 1242.60 24.43 o 6 0 0 2484.75 2437.69 34.97 o 7 0 0 1161.09 1152.67 23.46 o 8 0 0 2033.86 2026.32 37.91 o 9 0 0 2102.60 2004.70 38.55 o 10 0 0 1305.76 1260.77 34.66 o 11 0 0 950.23 938.25 32.01 o -11 1 0 591.12 585.85 24.54 o -10 1 0 817.88 826.39 28.94 o -9 1 0 505.13 506.47 14.81 o -8 1 0 1189.91 1172.91 25.04 o -7 1 0 14.63 14.70 6.82 o -6 1 0 256.92 250.94 6.76 o -5 1 0 252.01 259.00 6.34 o -4 1 0 4658.92 4910.21 65.17 o -3 1 0 5066.82 5079.11 66.64 o -2 1 0 1537.38 1520.37 21.12 o -1 1 0 15155.05 14736.57 247.72 o 0 1 0 9210.46 8962.04 215.53 o 3 1 0 1160.51 1285.53 21.92 o 4 1 0 4781.68 5192.92 67.90 o 5 1 0 6550.86 6719.60 116.81 o 6 1 0 1845.25 1828.27 26.69 o 7 1 0 3931.10 4140.51 68.30 o 8 1 0 2034.45 2059.87 38.09 o 9 1 0 1712.48 1684.87 33.42 o 10 1 0 442.01 449.48 14.07 o 11 1 0 86.14 82.39 6.57 o -10 2 0 218.75 204.45 13.53 o -9 2 0 292.10 301.17 15.49 o -8 2 0 13.57 10.53 3.73 o -7 2 0 368.93 354.35 14.99 o -6 2 0 457.32 430.88 9.72 o -5 2 0 974.25 982.68 16.62 o -4 2 0 3203.33 3189.13 44.13 o -3 2 0 15093.44 15090.64 193.15 o -2 2 0 969.33 926.05 14.02 o -1 2 0 10175.69 9951.61 128.08 o 0 2 0 3388.66 3484.55 54.77 o 1 2 0 449.37 537.13 32.69 o 2 2 0 2027.82 2149.76 37.60 o 3 2 0 43327.55 39914.19 796.23 o 4 2 0 9482.68 9356.91 173.92 o 5 2 0 17916.61 17609.02 267.25 o 6 2 0 4489.28 4360.16 70.50 o 7 2 0 2501.16 2453.85 42.99 o 8 2 0 1189.15 1174.26 24.31 o 9 2 0 31.09 22.91 3.34 o 10 2 0 40.27 34.78 4.32 o 11 2 0 60.12 60.01 5.76 o 12 2 0 414.78 394.75 14.34 o -9 3 0 65.10 50.18 7.85 o -8 3 0 191.16 198.18 12.32 o -7 3 0 1130.58 1151.87 33.76 o -6 3 0 1253.74 1269.69 40.75 o -5 3 0 2576.68 2576.36 45.86 o -4 3 0 1768.65 1659.73 25.10 o -3 3 0 1964.17 2036.89 29.23 o -2 3 0 5993.11 6029.48 79.10 o -1 3 0 5832.48 6277.63 98.52 o 0 3 0 475.09 540.63 11.37 o 1 3 0 1218.28 1182.64 17.01 o 2 3 0 7585.51 7724.80 99.41 o 3 3 0 309.97 258.45 7.79 o 4 3 0 36497.47 32965.98 1384.72 o 5 3 0 7855.42 7694.31 119.43 o 6 3 0 6531.74 6617.28 109.37 o 7 3 0 867.33 788.62 34.14 o 8 3 0 745.37 702.50 17.95 o 9 3 0 13.95 8.80 2.46 o 10 3 0 173.00 166.46 12.20 o 11 3 0 493.93 455.21 14.67 o 12 3 0 1003.06 1024.77 25.67 o -9 4 0 130.60 125.65 11.20 o -8 4 0 1023.71 1045.21 33.97 o -7 4 0 1864.72 1818.02 48.88 o -6 4 0 4235.38 4406.86 96.07 o -5 4 0 1292.65 1316.45 27.46 o -4 4 0 1873.13 1887.14 35.54 o -3 4 0 175.26 161.95 6.64 o -2 4 0 191.93 190.77 4.57 o -1 4 0 16.48 26.89 3.73 o 0 4 0 3287.08 3160.56 52.27 o 1 4 0 3598.00 3525.86 53.21 o 2 4 0 7094.58 6934.09 132.36 o 3 4 0 8643.37 8726.37 113.03 o 4 4 0 12285.95 12358.16 250.29 o 5 4 0 5465.78 5608.06 78.58 o 6 4 0 501.82 541.80 17.87 o 7 4 0 127.97 124.92 5.69 o 8 4 0 1984.16 1960.25 36.48 o 9 4 0 2488.49 2419.67 44.57 o 10 4 0 1355.12 1293.77 47.94 o 11 4 0 1140.89 1101.14 25.99 o 12 4 0 577.11 560.94 19.87 o -8 5 0 703.51 766.30 28.87 o -7 5 0 1031.30 1037.77 33.84 o -6 5 0 444.96 461.76 17.59 o -5 5 0 743.53 768.05 19.59 o -4 5 0 262.91 258.25 9.76 o -3 5 0 508.41 495.68 13.66 o -2 5 0 1401.12 1332.01 36.86 o -1 5 0 959.75 862.08 35.10 o 0 5 0 3399.36 3424.39 57.50 o 1 5 0 18423.51 17444.69 288.51 o 2 5 0 3968.17 4020.50 54.30 o 3 5 0 5412.03 5197.14 69.27 o 4 5 0 1835.88 1874.56 27.37 o 5 5 0 13.64 12.01 1.62 o 6 5 0 1.27 2.91 1.85 o 7 5 0 2994.64 2965.06 51.22 o 8 5 0 2138.37 2099.54 38.98 o 9 5 0 5198.25 5203.97 105.90 o 10 5 0 3344.00 3218.73 58.05 o 11 5 0 2291.40 2276.82 70.01 o 12 5 0 834.78 826.03 22.45 o -7 6 0 342.29 368.86 19.17 o -6 6 0 77.52 66.48 6.54 o -5 6 0 42.46 37.02 4.97 o -4 6 0 507.70 479.19 14.79 o -3 6 0 2747.52 2718.74 69.41 o -2 6 0 1556.47 1557.14 31.28 o -1 6 0 3314.86 3348.24 58.12 o 0 6 0 3827.70 3795.25 64.40 o 1 6 0 3661.97 3699.73 63.39 o 2 6 0 1492.64 1558.02 29.50 o 3 6 0 745.41 790.58 17.22 o 4 6 0 247.35 254.13 6.54 o 5 6 0 1651.67 1716.73 33.47 o 6 6 0 4123.40 4381.30 73.27 o 7 6 0 1656.88 1629.28 31.36 o 8 6 0 2512.38 2594.49 46.86 o 9 6 0 735.81 734.68 18.68 o 10 6 0 2185.50 2148.26 42.03 o 11 6 0 117.73 123.65 7.44 o 12 6 0 50.52 51.49 5.81 o 13 6 0 12.60 11.06 3.57 o -6 7 0 124.45 134.85 8.99 o -5 7 0 196.58 192.70 10.10 o -4 7 0 838.36 784.51 21.66 o -3 7 0 926.80 917.10 30.89 o -2 7 0 3402.08 3355.02 60.18 o -1 7 0 1961.33 2014.54 38.99 o 0 7 0 1541.02 1531.08 30.98 o 1 7 0 352.68 375.14 11.57 o 2 7 0 671.04 674.20 16.50 o 3 7 0 123.04 132.85 12.50 o 4 7 0 822.86 757.94 28.60 o 5 7 0 1593.74 1632.90 25.74 o 6 7 0 3715.78 3744.85 52.86 o 7 7 0 2783.32 2824.67 76.92 o 8 7 0 1920.29 1914.76 44.64 o 9 7 0 1704.37 1718.01 54.05 o 10 7 0 50.55 41.41 4.89 o 11 7 0 31.47 26.40 4.24 o 12 7 0 130.73 108.46 7.65 o -5 8 0 825.00 849.60 34.40 o -4 8 0 1204.78 1254.12 30.32 o -3 8 0 1480.25 1465.58 33.02 o -2 8 0 1241.98 1207.40 28.10 o -1 8 0 791.81 725.41 19.44 o 0 8 0 334.46 306.84 11.22 o 1 8 0 36.43 34.31 4.25 o 2 8 0 1574.07 1521.50 38.08 o 3 8 0 2362.33 2385.52 44.37 o 4 8 0 1745.70 1773.69 34.58 o 5 8 0 3150.04 3251.08 57.09 o 6 8 0 2042.90 2115.20 32.88 o 7 8 0 2269.32 2335.54 51.47 o 8 8 0 589.84 605.97 16.57 o 9 8 0 400.64 364.48 12.61 o 10 8 0 26.59 17.93 3.59 o 11 8 0 157.94 149.91 8.57 o 12 8 0 214.42 224.49 10.99 o -3 9 0 381.15 374.60 14.81 o -2 9 0 138.11 110.13 9.32 o -1 9 0 11.40 12.52 3.55 o 0 9 0 5.06 7.96 6.78 o 1 9 0 947.24 926.94 23.10 o 2 9 0 1718.89 1672.23 34.72 o 3 9 0 2985.89 2959.93 54.50 o 4 9 0 4499.34 4612.61 79.24 o 5 9 0 4883.10 5072.63 86.15 o 6 9 0 1716.15 1672.89 45.71 o 7 9 0 125.78 134.78 9.82 o 8 9 0 19.08 22.64 3.78 o 9 9 0 129.13 126.75 7.49 o 10 9 0 739.93 760.65 23.70 o 11 9 0 653.75 645.63 19.43 o 12 9 0 849.43 841.80 23.71 o -2 10 0 181.73 164.72 9.97 o -1 10 0 597.81 599.59 26.83 o 0 10 0 1259.91 1269.91 30.45 o 1 10 0 1034.66 1071.38 26.68 o 2 10 0 1502.71 1494.31 33.10 o 3 10 0 1297.51 1263.08 29.20 o 4 10 0 1128.81 1111.14 26.36 o 5 10 0 158.49 150.60 8.21 o 6 10 0 13.16 16.38 4.53 o 7 10 0 81.36 76.09 8.53 o 8 10 0 301.61 319.93 16.67 o 9 10 0 543.26 536.41 22.76 o 10 10 0 1158.97 1184.89 28.46 o 11 10 0 809.81 815.45 22.97 o 0 11 0 1153.14 1243.01 76.10 o 1 11 0 1229.92 1253.53 31.01 o 2 11 0 978.60 948.78 25.33 o 3 11 0 550.48 535.27 19.83 o 4 11 0 156.28 149.72 9.50 o 5 11 0 1.27 -1.98 2.00 o 6 11 0 286.78 258.09 15.18 o 7 11 0 1581.67 1424.91 43.37 o 8 11 0 1329.22 1323.93 41.62 o 9 11 0 1127.13 1129.05 37.76 o 10 11 0 723.97 727.64 28.71 o 11 11 0 692.89 698.23 28.51 o 2 12 0 135.41 121.69 8.87 o 3 12 0 21.06 23.78 6.90 o 4 12 0 1.15 2.94 2.78 o 5 12 0 133.30 135.82 8.73 o 6 12 0 749.65 772.04 29.98 o 7 12 0 1120.19 1166.46 39.57 o 8 12 0 840.00 819.29 31.61 o 9 12 0 811.29 840.45 32.68 o -7 -12 1 397.57 387.67 20.66 o -6 -12 1 14.81 10.78 4.69 o -5 -12 1 40.67 35.10 5.65 o -4 -12 1 429.99 413.95 17.21 o -3 -12 1 736.72 801.41 27.36 o -10 -11 1 588.25 599.96 25.92 o -9 -11 1 169.44 181.83 13.56 o -8 -11 1 99.74 92.50 10.23 o -7 -11 1 0.48 -1.95 2.72 o -6 -11 1 176.26 173.91 12.60 o -5 -11 1 754.60 733.83 21.02 o -4 -11 1 766.13 781.60 22.01 o -3 -11 1 942.67 897.00 24.27 o -2 -11 1 1153.62 1170.36 44.95 o -1 -11 1 742.70 766.05 27.64 o 0 -11 1 427.74 427.59 16.46 o -11 -10 1 486.22 480.75 16.86 o -10 -10 1 248.99 233.16 14.69 o -9 -10 1 27.79 28.83 6.28 o -8 -10 1 249.00 227.93 14.11 o -7 -10 1 407.38 377.45 18.38 o -5 -10 1 1189.10 1186.83 27.68 o -4 -10 1 1651.16 1629.12 53.94 o -3 -10 1 959.97 952.15 24.21 o -2 -10 1 810.54 816.04 22.15 o -1 -10 1 85.49 72.91 7.44 o 0 -10 1 98.03 82.03 7.25 o 1 -10 1 1.02 -1.99 2.52 o 2 -10 1 177.05 175.05 10.31 o -12 -9 1 278.01 269.04 13.11 o -11 -9 1 316.18 299.17 18.82 o -10 -9 1 24.54 19.09 3.91 o -9 -9 1 546.08 517.09 16.09 o -8 -9 1 981.86 951.03 18.66 o -6 -9 1 2386.56 2371.87 60.49 o -5 -9 1 4012.66 4030.10 83.10 o -4 -9 1 1606.17 1541.16 32.32 o -3 -9 1 1279.56 1216.60 41.51 o -2 -9 1 16.74 12.72 3.16 o -1 -9 1 123.55 104.89 6.94 o 0 -9 1 179.77 160.35 8.89 o 1 -9 1 378.76 356.10 13.58 o 2 -9 1 847.35 863.02 23.74 o 3 -9 1 1116.35 1179.37 46.26 o -12 -8 1 94.76 74.36 7.09 o -11 -8 1 22.44 23.32 5.16 o -10 -8 1 485.03 489.54 16.27 o -9 -8 1 2168.97 2126.72 44.72 o -8 -8 1 2430.82 2467.45 46.43 o -7 -8 1 2698.93 2794.48 50.72 o -6 -8 1 2927.83 2951.76 84.13 o -5 -8 1 539.26 532.84 14.59 o -4 -8 1 188.88 184.34 8.02 o -3 -8 1 231.28 222.94 8.99 o -2 -8 1 166.84 155.44 10.31 o -1 -8 1 1372.24 1296.33 28.29 o 0 -8 1 1726.03 1706.81 35.25 o 1 -8 1 1607.92 1527.59 32.99 o 2 -8 1 1613.44 1504.44 52.17 o 3 -8 1 850.94 820.22 41.48 o 4 -8 1 591.56 561.68 18.29 o -12 -7 1 342.09 334.96 13.42 o -11 -7 1 436.73 430.78 14.77 o -10 -7 1 1473.56 1446.31 31.55 o -9 -7 1 2747.46 2666.95 49.63 o -8 -7 1 3585.88 3708.19 99.43 o -7 -7 1 2102.30 2065.43 38.98 o -6 -7 1 1171.44 1143.89 35.90 o -5 -7 1 1.60 1.99 1.26 o -4 -7 1 1082.76 1107.69 18.83 o -3 -7 1 1600.95 1487.35 42.43 o -2 -7 1 4087.16 3928.83 67.12 o -1 -7 1 1887.58 1864.07 36.00 o 0 -7 1 2906.46 2890.56 52.15 o 1 -7 1 1241.56 1185.08 26.21 o 2 -7 1 1239.51 1202.62 27.10 o 3 -7 1 269.47 251.94 10.57 o 4 -7 1 40.12 35.69 5.62 o 5 -7 1 9.68 12.52 3.58 o 6 -7 1 133.35 124.61 8.68 o -12 -6 1 596.94 578.55 18.19 o -11 -6 1 845.13 817.29 34.04 o -10 -6 1 2646.44 2534.77 49.54 o -9 -6 1 3335.13 3285.99 81.05 o -8 -6 1 1425.37 1418.36 29.04 o -7 -6 1 1263.16 1241.16 25.60 o -6 -6 1 1076.53 1140.17 23.47 o -5 -6 1 255.11 245.13 6.53 o -4 -6 1 3057.35 3030.34 42.80 o -3 -6 1 8626.98 8592.72 112.85 o -2 -6 1 3005.86 2845.50 49.36 o -1 -6 1 4140.13 4133.68 69.14 o 0 -6 1 1661.70 1644.86 31.72 o 1 -6 1 1398.07 1381.58 28.22 o 2 -6 1 311.35 291.94 10.33 o 3 -6 1 6.55 6.33 2.57 o 4 -6 1 52.42 45.50 5.05 o 5 -6 1 190.20 197.21 11.72 o 6 -6 1 452.38 456.01 15.74 o 7 -6 1 1022.58 1041.20 35.86 o -12 -5 1 1138.67 1144.23 49.93 o -11 -5 1 1437.81 1430.94 31.60 o -10 -5 1 1133.16 1095.39 25.16 o -9 -5 1 1043.13 1001.00 22.81 o -8 -5 1 75.20 71.68 4.88 o -7 -5 1 172.80 177.54 7.18 o -6 -5 1 290.39 285.13 8.87 o -5 -5 1 3497.22 3477.11 48.03 o -4 -5 1 3318.84 3217.78 44.54 o -3 -5 1 10122.99 9998.52 129.88 o -2 -5 1 8970.32 8904.97 134.04 o -1 -5 1 4672.09 4710.59 63.19 o 0 -5 1 416.42 356.01 21.48 o 1 -5 1 85.64 71.62 4.48 o 2 -5 1 54.44 50.08 4.17 o 3 -5 1 1100.47 1055.45 23.15 o 4 -5 1 1023.15 995.87 22.94 o 5 -5 1 831.58 799.91 31.24 o 6 -5 1 1454.98 1436.52 31.56 o 7 -5 1 694.27 705.24 26.59 o 8 -5 1 406.62 380.23 19.20 o -12 -4 1 350.81 350.02 13.38 o -11 -4 1 215.54 212.24 9.73 o -10 -4 1 476.52 447.23 13.92 o -9 -4 1 121.06 111.58 6.20 o -8 -4 1 807.34 762.59 18.00 o -7 -4 1 2985.87 2952.31 50.82 o -6 -4 1 10055.15 10094.08 175.69 o -5 -4 1 10638.60 10396.03 134.20 o -4 -4 1 18243.38 18104.84 475.38 o -3 -4 1 14385.58 14254.29 195.46 o -2 -4 1 7794.37 7639.47 99.28 o -1 -4 1 33.21 25.19 2.51 o 0 -4 1 2598.43 2816.35 51.62 o 1 -4 1 339.45 302.02 8.73 o 2 -4 1 4119.57 4327.53 71.30 o 3 -4 1 2617.28 2510.85 68.51 o 4 -4 1 3287.36 3353.54 57.92 o 5 -4 1 2422.12 2418.23 44.70 o 6 -4 1 2624.69 2573.48 73.93 o 7 -4 1 950.08 870.35 29.32 o 8 -4 1 123.05 113.06 9.85 o -12 -3 1 65.09 66.11 10.54 o -11 -3 1 0.39 2.46 2.09 o -10 -3 1 134.23 131.03 7.06 o -9 -3 1 1866.61 1814.48 35.36 o -8 -3 1 3291.38 3258.73 56.31 o -7 -3 1 1476.13 1468.15 32.42 o -6 -3 1 6495.78 6447.14 101.80 o -5 -3 1 7447.50 7326.93 158.76 o -4 -3 1 6166.88 6529.77 85.06 o -3 -3 1 2511.67 2693.63 59.86 o -2 -3 1 2555.58 2708.33 36.58 o -1 -3 1 3.44 10.11 7.50 o 0 -3 1 5713.18 5439.42 191.94 o 1 -3 1 20111.32 18864.55 242.11 o 2 -3 1 11390.96 11038.96 145.71 o 3 -3 1 6374.49 6421.41 84.80 o 4 -3 1 1420.68 1475.53 22.81 o 5 -3 1 945.97 940.27 51.84 o 6 -3 1 320.18 311.63 10.52 o 7 -3 1 234.85 223.52 12.44 o 8 -3 1 26.63 27.68 5.73 o 9 -3 1 413.59 382.67 18.51 o -12 -2 1 7.24 8.37 3.21 o -11 -2 1 142.57 124.74 7.51 o -10 -2 1 606.16 587.72 16.45 o -9 -2 1 1705.37 1647.72 32.66 o -8 -2 1 2203.56 2155.45 39.55 o -7 -2 1 2990.85 3017.95 51.49 o -6 -2 1 2176.34 2097.38 36.66 o -5 -2 1 1076.21 1060.55 30.40 o -4 -2 1 66.68 65.93 6.97 o -3 -2 1 7171.76 7461.66 96.11 o -2 -2 1 1666.55 1736.89 23.74 o -1 -2 1 12558.65 12049.14 153.44 o 0 -2 1 7806.38 7295.07 100.32 o 1 -2 1 21926.55 19502.96 249.46 o 2 -2 1 6729.87 6668.55 86.89 o 3 -2 1 3582.34 3610.84 48.84 o 4 -2 1 1004.29 986.47 16.09 o 5 -2 1 21.29 33.08 2.77 o 6 -2 1 166.93 163.98 5.98 o 7 -2 1 251.66 222.45 11.78 o 8 -2 1 734.09 707.77 24.70 o 9 -2 1 694.28 702.43 25.79 o 10 -2 1 930.02 950.39 32.64 o -11 -1 1 475.99 491.33 20.98 o -10 -1 1 704.71 696.21 18.49 o -9 -1 1 2437.72 2414.67 44.62 o -8 -1 1 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