#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/78/2017850.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017850_Fobs loop_ _publ_author_name 'Hammersh\/oi, Anders' 'Schau-Magnussen, Magnus' 'Bendix, Jesper' 'M\/olgaard, Anne' _publ_section_title ; Diastereoisomeric \b-ethyl aspartate--cobalt(III) complexes: \L(+)~578~- and \D({-})~578~-bis(ethane-1,2-diamine)[\b-ethyl (S)-aspartato]cobalt(III) bis(perchlorate) monohydrate ; _journal_coeditor_code LG3040 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m319 _journal_page_last m322 _journal_volume 66 _journal_year 2010 _space_group_IT_number 96 _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _exptl_crystal_F_000 2304.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file lg3040IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title kcd104 _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.55 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 1 0 1025.77 716.54 125.79 o 0 2 0 28462.68 30308.48 573.29 o 1 2 0 24.70 81.37 7.58 o 2 2 0 928.92 1013.78 22.14 o 1 3 0 939.31 700.55 11.89 o 2 3 0 1311.13 1664.93 23.63 o 3 3 0 2116.65 1845.71 31.08 o 0 4 0 24.34 50.45 13.83 o 1 4 0 2465.45 2090.97 29.39 o 2 4 0 1085.12 1098.80 13.87 o 3 4 0 14759.58 14007.41 123.82 o 4 4 0 6912.13 7018.65 87.00 o 1 5 0 174.13 182.04 7.86 o 2 5 0 2994.35 2994.24 29.14 o 3 5 0 4167.09 4181.11 38.70 o 4 5 0 44.25 51.58 9.18 o 5 5 0 2257.22 2231.68 39.93 o 0 6 0 11231.39 10889.79 141.26 o 1 6 0 1.94 -12.18 8.12 o 2 6 0 6932.02 7134.35 67.59 o 3 6 0 3593.72 3700.12 37.80 o 4 6 0 155.31 190.97 15.18 o 5 6 0 15.40 2.78 12.36 o 6 6 0 1541.35 1527.13 33.61 o 1 7 0 157.92 145.46 12.47 o 2 7 0 1733.40 1741.56 25.40 o 3 7 0 3100.60 3200.64 38.34 o 4 7 0 525.71 513.15 20.09 o 5 7 0 1879.78 1952.95 36.46 o 6 7 0 1049.60 1048.30 29.36 o 7 7 0 489.56 551.52 46.12 o 0 8 0 10643.05 10615.57 184.71 o 1 8 0 71.08 71.44 14.53 o 2 8 0 16199.66 16252.79 176.77 o 3 8 0 3489.50 3572.73 46.27 o 4 8 0 497.71 531.03 20.99 o 5 8 0 5823.42 5708.48 77.10 o 6 8 0 141.83 159.24 22.09 o 7 8 0 41.37 52.95 25.49 o 8 8 0 10.51 59.33 70.19 o 1 9 0 1824.96 1892.64 34.46 o 2 9 0 1287.93 1306.98 37.33 o 3 9 0 23.60 67.78 18.40 o 4 9 0 598.67 578.13 27.02 o 5 9 0 1282.40 1236.18 33.94 o 6 9 0 1873.08 1805.98 45.53 o 7 9 0 16.51 5.77 34.03 o 8 9 0 16.34 14.54 41.92 o 0 10 0 14.58 33.68 28.92 o 1 10 0 6920.59 7018.39 92.48 o 2 10 0 403.70 382.34 31.80 o 3 10 0 736.21 712.96 34.61 o 4 10 0 142.09 305.20 47.95 o 5 10 0 1647.19 1629.29 53.20 o 6 10 0 783.74 875.39 59.72 o 1 11 0 2191.94 2074.26 46.02 o 2 11 0 0.05 28.83 28.99 o 3 11 0 1344.46 1258.20 37.57 o 4 11 0 430.30 461.76 40.56 o 0 12 0 364.60 372.51 63.26 o 1 12 0 1055.70 1050.16 44.60 o 0 1 1 71.00 46.50 11.17 o 1 1 1 29515.53 18978.79 2290.14 o -1 2 1 8668.63 8995.17 113.08 o 0 2 1 39721.63 40460.93 540.55 o 1 2 1 9335.16 9749.83 127.06 o 2 2 1 5712.81 6030.78 77.30 o -2 3 1 3963.93 4322.97 55.21 o -1 3 1 3683.20 3741.83 47.84 o 0 3 1 3418.98 3642.92 48.13 o 1 3 1 3771.72 3807.78 48.57 o 2 3 1 4526.43 4986.84 63.01 o 3 3 1 1264.01 1416.92 17.87 o -3 4 1 8933.45 8243.09 72.05 o -2 4 1 11772.44 12165.86 113.59 o -1 4 1 1583.04 1828.85 26.33 o 0 4 1 372.70 547.16 11.68 o 1 4 1 1519.16 1755.96 25.48 o 2 4 1 11367.60 11690.57 109.43 o 3 4 1 9150.31 8532.38 77.02 o 4 4 1 1520.07 1529.37 17.19 o -4 5 1 11513.20 11268.06 100.06 o -3 5 1 881.32 927.72 13.23 o -2 5 1 691.82 604.07 10.49 o -1 5 1 5341.77 4903.76 48.82 o 0 5 1 388.23 387.18 9.95 o 1 5 1 5335.39 4931.60 47.24 o 2 5 1 373.21 318.54 9.85 o 3 5 1 1038.64 1101.18 14.59 o 4 5 1 12053.21 11887.71 103.53 o 5 5 1 696.71 684.08 14.36 o -5 6 1 8754.82 8752.93 88.21 o -4 6 1 441.72 381.29 13.98 o -3 6 1 17315.97 17186.54 152.64 o -2 6 1 1151.81 1103.08 15.85 o -1 6 1 2160.42 2170.85 25.77 o 0 6 1 1872.92 1703.54 22.84 o 1 6 1 2139.85 2167.57 23.99 o 2 6 1 1250.22 1258.37 17.47 o 3 6 1 17855.63 17738.41 157.55 o 4 6 1 471.99 467.24 12.32 o 5 6 1 8328.88 8266.53 87.10 o 6 6 1 448.98 494.34 16.66 o -6 7 1 656.84 600.68 20.75 o -5 7 1 3964.77 3959.35 51.39 o -4 7 1 699.10 643.79 17.96 o -3 7 1 1542.06 1493.75 30.14 o -2 7 1 1895.70 1798.33 25.36 o -1 7 1 12777.74 12498.13 126.96 o 0 7 1 5849.89 5977.73 66.17 o 1 7 1 12353.10 12048.17 122.70 o 2 7 1 2019.98 1934.51 27.47 o 3 7 1 1555.85 1498.80 23.46 o 4 7 1 774.29 731.57 20.52 o 5 7 1 4406.36 4474.85 56.65 o 6 7 1 749.89 729.71 22.42 o 7 7 1 3718.79 3613.43 69.98 o -7 8 1 274.78 290.40 27.89 o -6 8 1 659.30 638.40 24.95 o -5 8 1 3448.63 3454.37 49.24 o -4 8 1 486.01 462.67 19.40 o -3 8 1 4482.58 4470.16 55.44 o -2 8 1 2456.94 2512.11 37.34 o -1 8 1 1529.66 1532.49 28.62 o 0 8 1 1606.84 1582.71 39.47 o 1 8 1 1659.55 1651.97 29.80 o 2 8 1 2711.14 2749.61 38.63 o 3 8 1 4423.89 4431.18 56.08 o 4 8 1 567.74 599.17 23.10 o 5 8 1 3399.89 3360.65 51.53 o 6 8 1 741.02 763.71 26.04 o 7 8 1 299.35 257.78 29.10 o 8 8 1 103.66 233.26 36.04 o -8 9 1 57.42 34.47 43.05 o -7 9 1 1619.11 1651.11 49.56 o -6 9 1 1700.09 1784.20 69.44 o -5 9 1 2236.17 2288.30 58.45 o -4 9 1 307.48 266.43 25.63 o -3 9 1 471.97 466.36 23.44 o -2 9 1 948.06 1017.78 26.95 o -1 9 1 2163.58 2116.23 37.28 o 0 9 1 1124.07 1037.42 32.62 o 1 9 1 2376.76 2334.64 39.30 o 2 9 1 1089.03 1201.80 35.98 o 3 9 1 561.67 561.08 21.88 o 4 9 1 394.80 362.31 27.12 o 5 9 1 2062.06 2045.74 42.72 o 6 9 1 1700.67 1653.19 70.10 o 7 9 1 1650.94 1607.51 47.56 o 8 9 1 40.24 -15.78 61.39 o -6 10 1 615.67 544.78 38.84 o -5 10 1 1063.40 1054.08 39.89 o -4 10 1 1416.48 1405.86 41.64 o -3 10 1 38.04 28.54 21.86 o -2 10 1 2258.09 2323.22 53.99 o -1 10 1 80.11 51.05 22.67 o 0 10 1 185.19 219.41 28.14 o 1 10 1 120.28 91.64 20.40 o 2 10 1 1877.58 1856.60 38.10 o 3 10 1 64.92 57.05 23.51 o 4 10 1 1358.44 1516.15 61.07 o 5 10 1 971.38 931.27 35.79 o 6 10 1 738.95 747.68 38.96 o -4 11 1 1568.26 1543.12 50.59 o -3 11 1 535.25 527.07 37.66 o -2 11 1 1578.54 1583.01 38.95 o -1 11 1 650.66 689.38 31.63 o 0 11 1 59.11 82.02 27.55 o 1 11 1 773.35 875.79 35.98 o 2 11 1 1409.35 1505.41 37.57 o 3 11 1 554.53 678.98 48.32 o 4 11 1 1335.21 1336.95 46.86 o -1 12 1 107.97 93.59 45.14 o 0 12 1 31.92 -18.31 29.20 o 1 12 1 123.27 101.86 46.16 o 0 1 2 11326.64 774.21 1468.45 o 1 1 2 10120.34 8347.45 651.21 o -1 2 2 7522.37 8139.46 102.57 o 0 2 2 88889.26 92853.05 1517.03 o 1 2 2 6673.44 7251.61 95.17 o 2 2 2 10554.60 11198.10 141.60 o -2 3 2 84.44 74.45 7.46 o -1 3 2 13806.51 14443.11 181.31 o 0 3 2 2986.37 2667.44 36.15 o 1 3 2 14127.16 14784.94 179.13 o 2 3 2 33.51 43.28 5.65 o 3 3 2 5263.09 5111.22 55.20 o -3 4 2 8449.71 8560.15 73.44 o -2 4 2 5466.12 5524.30 55.95 o -1 4 2 11060.65 10918.64 139.05 o 0 4 2 1668.09 2047.61 29.86 o 1 4 2 11046.64 10813.57 132.98 o 2 4 2 5938.86 5902.01 57.12 o 3 4 2 8898.83 9147.29 79.53 o 4 4 2 5057.20 5288.57 48.21 o -4 5 2 1681.19 1630.24 19.30 o -3 5 2 1125.15 1087.52 14.34 o -2 5 2 1106.43 1080.56 13.93 o -1 5 2 101.19 166.36 12.19 o 0 5 2 8880.67 8964.41 85.37 o 1 5 2 236.07 297.37 9.15 o 2 5 2 844.75 804.82 11.67 o 3 5 2 1100.12 1051.98 13.74 o 4 5 2 1745.98 1719.76 20.66 o 5 5 2 6.74 32.27 14.94 o -5 6 2 7918.92 7938.34 82.51 o -4 6 2 367.54 355.19 12.04 o -3 6 2 4964.64 4872.31 47.59 o -2 6 2 14672.88 15191.07 140.32 o -1 6 2 7271.53 6989.90 70.32 o 0 6 2 11254.60 11363.41 103.97 o 1 6 2 7215.71 7049.02 64.30 o 2 6 2 15249.37 15690.20 142.07 o 3 6 2 4895.79 4776.72 46.93 o 4 6 2 446.66 445.56 65.33 o 5 6 2 7284.63 7313.24 78.09 o 6 6 2 2469.55 2504.81 34.08 o -6 7 2 671.23 678.10 21.74 o -5 7 2 1521.18 1476.63 27.03 o -4 7 2 835.99 760.81 18.78 o -3 7 2 178.73 215.88 13.42 o -2 7 2 4323.38 4246.79 47.40 o -1 7 2 3351.02 3204.65 38.16 o 0 7 2 11.10 32.20 10.88 o 1 7 2 3089.53 3058.27 34.69 o 2 7 2 4208.52 4152.78 46.68 o 3 7 2 141.02 118.69 25.56 o 4 7 2 1169.81 1108.92 21.18 o 5 7 2 1363.69 1260.11 28.47 o 6 7 2 673.99 705.00 28.06 o 7 7 2 54.93 80.64 22.95 o -7 8 2 1029.12 1024.42 34.96 o -6 8 2 1424.25 1444.09 32.24 o -5 8 2 3587.49 3682.07 51.73 o -4 8 2 196.75 224.28 17.84 o -3 8 2 5715.22 5737.55 67.63 o -2 8 2 4833.87 4743.29 61.91 o -1 8 2 4090.43 3994.44 55.29 o 0 8 2 14510.35 14450.23 170.03 o 1 8 2 4074.21 3965.90 53.18 o 2 8 2 5264.05 5264.16 66.11 o 3 8 2 6137.81 6121.91 71.61 o 4 8 2 137.25 183.46 21.23 o 5 8 2 3399.80 3512.04 53.20 o 6 8 2 1184.24 1260.84 30.50 o 7 8 2 1061.36 1141.86 36.04 o 8 8 2 178.63 169.23 32.61 o -8 9 2 1761.25 1905.73 69.48 o -7 9 2 3309.83 3244.04 70.18 o -6 9 2 684.61 724.12 33.57 o -5 9 2 310.74 310.86 24.69 o -4 9 2 63.60 171.34 37.71 o -3 9 2 267.49 358.97 35.31 o -2 9 2 589.31 563.64 21.48 o -1 9 2 3729.51 3771.84 56.88 o 0 9 2 2465.32 2382.66 38.34 o 1 9 2 3442.33 3328.11 49.91 o 2 9 2 579.48 551.48 29.02 o 3 9 2 323.72 370.28 24.09 o 4 9 2 81.29 129.32 22.98 o 5 9 2 306.44 409.36 29.03 o 6 9 2 747.67 742.13 36.63 o 7 9 2 3316.12 3340.81 68.44 o 8 9 2 1698.02 1713.86 56.87 o -6 10 2 431.03 495.83 47.40 o -5 10 2 1285.56 1355.34 41.54 o -4 10 2 1210.47 1252.47 49.55 o -3 10 2 4202.85 4256.82 69.71 o -2 10 2 74.52 86.38 31.19 o -1 10 2 95.91 59.29 22.13 o 0 10 2 55.02 104.25 21.28 o 1 10 2 141.97 178.71 31.87 o 2 10 2 21.36 1.13 26.70 o 3 10 2 4214.95 4469.02 70.27 o 4 10 2 1374.19 1391.91 39.17 o 5 10 2 1264.06 1291.93 39.17 o 6 10 2 423.50 356.59 37.00 o -4 11 2 175.43 205.99 54.99 o -3 11 2 1214.55 1195.13 51.73 o -2 11 2 281.33 442.83 47.95 o -1 11 2 595.52 604.15 30.68 o 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1315.99 16.76 o 2 5 3 695.16 688.48 11.48 o 3 5 3 7983.56 8232.86 70.47 o 4 5 3 9383.54 9153.71 83.82 o 5 5 3 6392.25 6525.07 62.14 o -5 6 3 3038.15 2987.65 37.61 o -4 6 3 667.60 664.87 14.70 o -3 6 3 5846.55 5777.61 55.39 o -2 6 3 5279.56 5046.07 49.59 o -1 6 3 8745.13 9009.48 80.66 o 0 6 3 8455.38 9166.57 83.46 o 1 6 3 8985.18 9281.76 83.09 o 2 6 3 5492.45 5318.39 51.95 o 3 6 3 5862.92 5828.81 55.76 o 4 6 3 843.58 806.90 19.78 o 5 6 3 3329.96 3321.78 39.69 o 6 6 3 1081.12 992.52 23.38 o -6 7 3 278.96 299.65 24.37 o -5 7 3 3159.54 3231.80 44.11 o -4 7 3 3097.08 3097.12 41.64 o -3 7 3 4536.93 4388.47 48.23 o -2 7 3 2266.26 2229.88 28.69 o -1 7 3 5236.83 5102.24 57.45 o 0 7 3 57.70 41.96 13.65 o 1 7 3 5647.05 5534.17 57.84 o 2 7 3 2714.08 2728.19 34.07 o 3 7 3 4402.42 4313.18 49.61 o 4 7 3 3409.96 3347.31 42.25 o 5 7 3 3131.89 3269.72 46.53 o 6 7 3 309.30 417.99 31.44 o 7 7 3 7931.33 7754.21 100.91 o -7 8 3 1709.39 1726.65 46.50 o -6 8 3 1179.61 1151.25 37.86 o -5 8 3 1325.43 1263.68 28.04 o -4 8 3 1127.77 1037.34 23.55 o -3 8 3 5558.19 5568.06 70.36 o -2 8 3 1009.66 912.85 21.66 o -1 8 3 2677.55 2712.81 41.20 o 0 8 3 4256.93 4286.73 56.61 o 1 8 3 2815.57 2835.39 39.03 o 2 8 3 935.16 864.89 20.83 o 3 8 3 5601.30 5513.23 67.12 o 4 8 3 1103.24 1000.85 24.88 o 5 8 3 1275.25 1278.58 30.84 o 6 8 3 1350.08 1399.67 31.91 o 7 8 3 1700.62 1717.98 41.81 o 8 8 3 2464.29 2383.00 56.62 o -8 9 3 695.21 701.72 53.53 o -7 9 3 890.46 979.94 45.24 o -6 9 3 87.50 135.01 29.41 o -5 9 3 963.46 987.00 30.75 o -4 9 3 2387.83 2466.73 41.31 o -3 9 3 226.50 223.97 20.08 o -2 9 3 303.19 356.75 22.16 o -1 9 3 1967.92 2055.99 47.63 o 0 9 3 865.07 955.95 25.85 o 1 9 3 1903.02 1926.04 36.05 o 2 9 3 342.84 397.28 26.44 o 3 9 3 210.41 229.54 26.99 o 4 9 3 1957.02 1941.93 36.70 o 5 9 3 1117.91 1179.24 35.05 o 6 9 3 100.68 134.86 25.59 o 7 9 3 777.00 788.40 73.86 o 8 9 3 746.74 753.86 48.10 o -6 10 3 159.94 59.46 50.69 o -5 10 3 2670.94 2883.63 80.90 o -4 10 3 619.44 651.50 34.41 o -3 10 3 2474.09 2468.22 45.64 o -2 10 3 1381.32 1402.83 32.55 o -1 10 3 1061.26 1097.50 34.48 o 0 10 3 3220.77 3438.44 56.87 o 1 10 3 1007.30 1022.95 30.96 o 2 10 3 1315.45 1297.36 37.88 o 3 10 3 2421.22 2456.81 46.71 o 4 10 3 606.29 539.46 40.08 o 5 10 3 2707.33 2921.50 54.96 o 6 10 3 184.53 242.75 42.96 o -4 11 3 867.43 985.80 68.98 o -3 11 3 862.44 927.91 40.30 o -2 11 3 599.85 627.76 30.56 o -1 11 3 321.88 384.89 29.13 o 0 11 3 127.93 73.12 25.65 o 1 11 3 341.75 372.09 30.93 o 2 11 3 780.56 822.48 37.23 o 3 11 3 1019.16 1051.30 39.34 o 4 11 3 896.45 955.38 44.50 o -1 12 3 1540.31 1472.51 45.41 o 0 12 3 383.62 343.32 74.07 o 1 12 3 1418.17 1496.12 50.58 o 0 1 4 5167.62 1143.01 648.26 o 1 1 4 470.19 510.74 11.37 o -1 2 4 64720.08 66508.88 852.81 o 0 2 4 10923.86 10561.87 137.20 o 1 2 4 67517.46 69365.92 889.49 o 2 2 4 17498.47 16805.76 547.24 o -2 3 4 18435.40 19605.21 236.81 o -1 3 4 7613.68 8296.68 102.02 o 0 3 4 229.29 248.09 10.66 o 1 3 4 7567.96 8215.15 101.02 o 2 3 4 19371.16 20610.25 240.97 o 3 3 4 229.35 184.42 6.76 o -3 4 4 2023.45 1984.33 20.23 o -2 4 4 11523.19 11641.94 113.36 o -1 4 4 10879.06 11232.31 133.75 o 0 4 4 5929.58 6615.04 82.98 o 1 4 4 11737.25 11997.67 134.38 o 2 4 4 11207.98 11245.14 109.49 o 3 4 4 2056.40 2043.99 21.71 o 4 4 4 5428.71 5126.74 45.59 o -4 5 4 2255.99 2246.24 25.09 o -3 5 4 9091.67 8709.28 79.48 o -2 5 4 6095.92 6188.83 57.38 o -1 5 4 464.37 423.57 9.12 o 0 5 4 2499.24 2327.33 25.07 o 1 5 4 426.83 384.48 10.21 o 2 5 4 5658.29 5729.98 51.74 o 3 5 4 8450.18 8058.06 69.06 o 4 5 4 2635.14 2691.38 28.82 o 5 5 4 2493.12 2559.17 29.12 o -5 6 4 635.81 650.07 24.76 o -4 6 4 5564.94 5452.43 58.44 o -3 6 4 4213.03 4080.21 41.03 o -2 6 4 1862.16 1866.76 22.69 o -1 6 4 11625.51 11559.05 103.84 o 0 6 4 10093.52 9701.53 87.98 o 1 6 4 12248.62 12400.58 109.26 o 2 6 4 1848.26 1851.06 23.24 o 3 6 4 4235.34 4135.14 40.63 o 4 6 4 5636.18 5515.52 55.65 o 5 6 4 665.53 653.71 17.00 o 6 6 4 1398.83 1352.34 44.25 o -6 7 4 3782.02 3703.80 50.25 o -5 7 4 1872.56 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