#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/33/2013355.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_2013355_Fobs loop_ _publ_author_name 'Maderov\'a, Jana' 'Marek, Jarom\'ir' 'Pavel\N-(Carboxylatomethyl)aspartato(3--)](ethylenediamine)cobalt(III) trihydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m178 _journal_page_last m180 _journal_volume 59 _journal_year 2003 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.475 _cell_angle_gamma 90.000 _cell_length_a 11.6265 _cell_length_b 14.5467 _cell_length_c 10.0565 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file sk1619Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fp_01_03 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.19 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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 6 0 -12 1809.72 1832.69 37.11 o 8 0 -12 1691.47 1544.34 34.29 o 10 0 -12 1588.77 1518.39 34.88 o 5 1 -12 37.55 36.22 8.90 o 7 1 -12 7.94 11.72 7.44 o 9 1 -12 493.60 498.53 16.57 o 6 2 -12 1927.04 1916.73 26.78 o 8 2 -12 1529.21 1515.23 44.56 o 10 2 -12 2213.57 2176.28 37.89 o 7 3 -12 282.80 269.56 13.27 o 9 3 -12 1139.28 1146.32 38.92 o 6 4 -12 104.25 102.24 11.32 o 8 4 -12 513.23 517.88 16.34 o 3 1 -11 2406.49 2342.61 26.90 o 5 1 -11 2772.71 2765.73 28.86 o 7 1 -11 706.58 739.56 17.28 o 9 1 -11 1771.71 1729.34 26.59 o 11 1 -11 1240.16 1242.58 21.96 o 2 2 -11 245.74 241.09 18.66 o 4 2 -11 249.83 232.28 11.78 o 6 2 -11 298.13 274.41 12.94 o 8 2 -11 236.23 220.56 12.22 o 10 2 -11 28.40 36.21 8.57 o 12 2 -11 465.09 471.91 15.74 o 3 3 -11 1385.23 1335.00 21.65 o 5 3 -11 1434.68 1380.48 26.40 o 7 3 -11 921.50 887.88 27.61 o 9 3 -11 2697.35 2666.52 53.58 o 11 3 -11 1291.68 1304.99 45.92 o 2 4 -11 578.58 591.31 23.60 o 4 4 -11 699.51 692.23 17.82 o 6 4 -11 186.09 187.37 11.65 o 8 4 -11 123.79 120.55 11.11 o 10 4 -11 854.93 803.81 18.46 o 3 5 -11 270.58 272.26 19.43 o 5 5 -11 537.92 492.54 15.63 o 7 5 -11 1084.12 988.94 34.74 o 9 5 -11 394.34 388.86 14.70 o 11 5 -11 218.03 211.57 11.77 o 4 6 -11 7.98 7.48 9.32 o 6 6 -11 395.24 426.61 14.98 o 8 6 -11 1603.65 1633.28 24.22 o 10 6 -11 105.98 109.99 10.28 o 5 7 -11 227.65 213.82 9.77 o 7 7 -11 261.77 273.45 10.61 o 9 7 -11 105.24 89.29 8.48 o 6 8 -11 884.61 907.12 15.68 o 8 8 -11 1562.31 1582.13 20.84 o 2 0 -10 1253.38 1106.26 26.08 o 4 0 -10 5354.59 5031.98 49.92 o 6 0 -10 1072.92 1059.16 26.42 o 8 0 -10 633.17 614.36 22.31 o 10 0 -10 3607.72 3534.49 45.14 o 12 0 -10 1747.72 1800.05 33.89 o 1 1 -10 99.53 94.59 8.79 o 3 1 -10 95.08 88.09 8.72 o 5 1 -10 97.80 78.43 8.37 o 7 1 -10 65.12 61.38 7.88 o 9 1 -10 30.18 36.12 8.31 o 11 1 -10 32.47 29.24 7.21 o 13 1 -10 131.96 135.29 10.61 o 0 2 -10 577.84 623.00 22.52 o 2 2 -10 150.95 155.92 10.19 o 4 2 -10 4457.79 4309.34 82.84 o 6 2 -10 594.43 577.51 14.64 o 8 2 -10 249.96 239.02 11.30 o 10 2 -10 3132.47 3077.02 29.60 o 12 2 -10 2129.25 2166.69 28.24 o 1 3 -10 343.23 337.90 18.94 o 3 3 -10 586.38 557.44 14.62 o 5 3 -10 982.98 923.82 17.32 o 7 3 -10 229.56 239.51 11.84 o 9 3 -10 689.73 643.65 15.72 o 11 3 -10 2130.91 2014.12 26.57 o 0 4 -10 1186.63 1171.57 29.85 o 2 4 -10 134.88 129.94 14.04 o 4 4 -10 1137.19 1074.44 26.52 o 6 4 -10 599.02 603.14 15.06 o 8 4 -10 2258.55 2246.99 32.98 o 10 4 -10 1238.60 1236.18 35.38 o 12 4 -10 309.65 339.28 11.28 o 1 5 -10 799.54 836.68 38.15 o 3 5 -10 997.09 942.44 23.96 o 5 5 -10 2109.65 2049.54 19.65 o 7 5 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17.15 o 13 1 -9 1015.99 962.77 26.26 o 0 2 -9 124.63 130.86 14.46 o 2 2 -9 99.46 100.19 7.92 o 4 2 -9 1323.82 1262.09 21.67 o 6 2 -9 2090.72 1969.49 59.61 o 8 2 -9 94.72 99.25 8.68 o 10 2 -9 407.01 399.62 10.12 o 12 2 -9 129.34 133.66 8.15 o -1 3 -9 1678.06 1596.96 31.50 o 1 3 -9 595.49 649.33 16.00 o 3 3 -9 1735.74 1720.63 24.98 o 5 3 -9 969.78 923.70 24.78 o 7 3 -9 1450.34 1416.39 20.09 o 9 3 -9 3244.44 3173.68 42.58 o 11 3 -9 411.00 413.26 10.77 o 13 3 -9 690.16 729.68 24.58 o -2 4 -9 772.85 822.17 36.51 o 0 4 -9 693.88 770.81 60.10 o 2 4 -9 1524.66 1465.24 38.35 o 4 4 -9 728.00 712.03 14.70 o 6 4 -9 1071.41 1073.69 20.54 o 8 4 -9 888.92 882.34 13.37 o 10 4 -9 1617.61 1529.15 32.80 o 12 4 -9 845.40 879.78 25.34 o -1 5 -9 644.26 698.99 51.39 o 1 5 -9 385.40 369.10 29.37 o 3 5 -9 520.12 527.94 11.14 o 5 5 -9 4148.84 3910.75 54.60 o 7 5 -9 2389.80 2351.02 46.49 o 9 5 -9 206.08 194.59 8.45 o 11 5 -9 380.00 369.85 17.41 o 13 5 -9 937.81 1076.04 29.42 o 0 6 -9 1354.29 1394.69 70.35 o 2 6 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24.27 o 4 12 -9 804.93 799.49 19.76 o 6 12 -9 980.46 1007.24 20.56 o 0 0 -8 2977.31 3055.62 35.67 o 2 0 -8 1084.99 1101.48 22.65 o 4 0 -8 5855.76 5516.06 45.42 o 6 0 -8 144.87 147.47 12.04 o 8 0 -8 243.46 224.11 13.97 o 10 0 -8 3883.50 3736.69 40.30 o 12 0 -8 967.02 990.68 52.51 o -1 1 -8 657.36 616.29 19.74 o 1 1 -8 223.47 216.69 10.51 o 3 1 -8 915.52 893.98 15.87 o 5 1 -8 812.94 789.95 10.49 o 7 1 -8 1164.18 1173.97 18.95 o 9 1 -8 460.12 460.62 13.60 o 11 1 -8 284.27 274.87 8.97 o 13 1 -8 137.99 134.90 13.94 o -2 2 -8 1366.79 1335.43 27.43 o 0 2 -8 1408.28 1476.43 53.75 o 2 2 -8 1830.40 1853.61 59.82 o 4 2 -8 2168.02 2069.67 29.52 o 6 2 -8 166.27 144.33 6.40 o 8 2 -8 1924.40 1967.79 39.29 o 10 2 -8 1935.22 1921.26 31.73 o 12 2 -8 1419.10 1471.34 58.14 o 14 2 -8 340.90 390.12 20.38 o -1 3 -8 931.10 872.09 23.38 o 1 3 -8 402.18 411.07 13.99 o 3 3 -8 926.55 922.38 16.99 o 5 3 -8 374.85 355.42 8.49 o 7 3 -8 401.38 400.49 8.96 o 9 3 -8 602.57 606.54 10.94 o 11 3 -8 417.96 392.66 10.97 o 13 3 -8 468.43 495.30 21.64 o -2 4 -8 1821.30 1748.08 32.21 o 0 4 -8 1277.54 1291.04 61.06 o 2 4 -8 392.15 389.44 11.02 o 4 4 -8 2919.71 2915.94 51.14 o 6 4 -8 4045.02 4101.03 39.95 o 8 4 -8 3258.45 3259.67 73.53 o 10 4 -8 854.63 891.98 27.40 o 12 4 -8 718.78 790.33 24.15 o -3 5 -8 372.42 349.36 18.82 o -1 5 -8 744.12 733.73 22.62 o 1 5 -8 998.78 1007.95 41.71 o 3 5 -8 642.03 649.46 13.99 o 5 5 -8 2755.79 2642.63 46.69 o 7 5 -8 1634.27 1649.79 24.29 o 9 5 -8 376.65 387.72 10.04 o 11 5 -8 750.72 780.83 23.60 o 13 5 -8 932.84 995.11 28.04 o -2 6 -8 90.20 102.22 9.79 o 0 6 -8 1018.21 1058.80 48.01 o 2 6 -8 506.67 528.15 13.72 o 4 6 -8 2721.82 2838.85 32.53 o 6 6 -8 1224.40 1237.83 24.40 o 8 6 -8 966.33 970.89 21.78 o 10 6 -8 991.63 962.46 40.73 o 12 6 -8 407.02 415.65 21.08 o -1 7 -8 1677.66 1673.79 32.88 o 1 7 -8 2528.09 2712.59 111.18 o 3 7 -8 1873.92 1937.14 29.94 o 5 7 -8 6073.04 5972.57 85.85 o 7 7 -8 3697.10 3771.37 50.18 o 9 7 -8 1655.61 1688.13 20.94 o 11 7 -8 3801.69 4014.96 47.96 o -2 8 -8 32.76 30.62 9.29 o 0 8 -8 262.67 290.79 13.39 o 2 8 -8 725.46 717.05 19.49 o 4 8 -8 302.61 303.62 9.37 o 6 8 -8 7.53 9.49 6.08 o 8 8 -8 604.85 638.84 14.59 o 10 8 -8 96.54 88.35 14.40 o 12 8 -8 307.74 271.89 18.63 o -1 9 -8 3148.01 3110.57 45.42 o 1 9 -8 2713.55 2869.24 87.40 o 3 9 -8 801.60 917.58 32.06 o 5 9 -8 2473.32 2579.89 48.73 o 7 9 -8 1469.24 1459.41 20.51 o 9 9 -8 2273.35 2441.23 38.80 o 11 9 -8 4583.38 4875.77 57.25 o 0 10 -8 142.01 146.16 12.02 o 2 10 -8 25.32 37.19 9.17 o 4 10 -8 534.24 501.75 15.67 o 6 10 -8 713.99 721.77 16.31 o 8 10 -8 146.03 124.65 8.82 o 10 10 -8 17.49 16.21 10.54 o 1 11 -8 1700.10 1789.51 26.06 o 3 11 -8 2169.39 2312.57 68.66 o 5 11 -8 1266.05 1292.21 29.05 o 7 11 -8 2185.00 2236.49 27.18 o 9 11 -8 828.03 877.79 27.98 o 2 12 -8 278.19 277.11 13.99 o 4 12 -8 502.71 551.03 15.94 o 6 12 -8 847.93 889.20 18.53 o 8 12 -8 468.29 494.69 22.46 o 3 13 -8 1013.70 1034.20 58.29 o 5 13 -8 758.83 759.03 18.64 o 7 13 -8 1062.10 1130.53 30.86 o -1 1 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257.63 9.79 o 12 4 -7 1244.30 1336.66 29.33 o -1 5 -7 45.29 72.49 9.05 o 1 5 -7 2160.70 2117.20 84.37 o 3 5 -7 4918.85 4909.30 144.89 o 5 5 -7 3172.30 3073.83 55.58 o 7 5 -7 1226.87 1216.44 20.46 o 9 5 -7 1729.83 1648.45 46.52 o 11 5 -7 561.50 583.38 20.84 o 13 5 -7 1333.46 1379.22 32.82 o -4 6 -7 1397.05 1347.41 30.28 o -2 6 -7 295.39 290.89 17.44 o 0 6 -7 1145.90 1160.11 51.70 o 2 6 -7 4684.89 4625.39 123.97 o 4 6 -7 4521.28 4501.97 107.21 o 6 6 -7 3811.79 3848.98 47.24 o 8 6 -7 1648.22 1595.03 46.86 o 10 6 -7 1383.28 1384.03 28.68 o 12 6 -7 2021.87 2085.73 37.63 o -3 7 -7 84.58 78.64 13.45 o -1 7 -7 1500.68 1608.41 93.52 o 1 7 -7 218.27 227.08 10.35 o 3 7 -7 66.38 77.09 6.27 o 5 7 -7 1426.56 1377.92 14.96 o 7 7 -7 783.47 811.41 24.26 o 9 7 -7 217.86 235.12 15.32 o 11 7 -7 737.54 745.13 24.18 o 13 7 -7 306.04 325.49 20.59 o -2 8 -7 1054.22 1067.15 27.21 o 0 8 -7 2392.16 2510.50 106.42 o 2 8 -7 57.48 60.94 7.62 o 4 8 -7 221.84 228.51 8.18 o 6 8 -7 3115.06 3233.04 26.57 o 8 8 -7 1988.83 2084.03 41.31 o 10 8 -7 930.62 949.20 26.54 o 12 8 -7 1464.87 1415.42 33.43 o -3 9 -7 8.48 12.04 9.91 o -1 9 -7 197.22 188.11 22.89 o 1 9 -7 325.98 350.65 21.15 o 3 9 -7 3.39 3.49 5.69 o 5 9 -7 67.40 70.46 7.45 o 7 9 -7 607.78 626.85 14.00 o 9 9 -7 8.06 14.83 10.21 o 11 9 -7 93.67 90.34 15.20 o -2 10 -7 794.28 807.55 35.55 o 0 10 -7 1164.54 1215.08 73.90 o 2 10 -7 1734.88 1997.39 24.71 o 4 10 -7 200.77 226.45 11.12 o 6 10 -7 936.67 947.32 16.97 o 8 10 -7 1357.00 1385.26 30.16 o 10 10 -7 2069.94 2224.01 38.80 o -1 11 -7 30.05 20.88 8.42 o 1 11 -7 160.92 147.59 11.43 o 3 11 -7 149.73 162.60 11.36 o 5 11 -7 35.18 26.34 7.34 o 7 11 -7 357.25 335.67 19.18 o 9 11 -7 497.01 516.66 22.59 o 11 11 -7 330.48 323.13 21.54 o 0 12 -7 1324.63 1413.75 24.53 o 2 12 -7 1033.61 1099.05 20.61 o 4 12 -7 1238.59 1246.66 62.73 o 6 12 -7 2773.97 2774.57 62.13 o 8 12 -7 667.06 639.67 24.49 o 10 12 -7 963.16 1012.05 29.24 o 1 13 -7 318.07 308.11 14.23 o 3 13 -7 743.05 697.04 24.85 o 5 13 -7 327.32 328.62 17.64 o 7 13 -7 1491.47 1528.56 33.83 o 9 13 -7 284.82 289.51 20.53 o 2 14 -7 548.85 510.63 21.08 o 4 14 -7 1099.77 1072.48 26.97 o 6 14 -7 75.06 96.38 14.86 o -2 0 -6 2502.76 2515.33 28.26 o 0 0 -6 5641.94 5698.47 39.59 o 2 0 -6 6889.03 6978.90 277.38 o 4 0 -6 9522.03 9118.76 82.38 o 6 0 -6 4440.96 4134.16 139.84 o 8 0 -6 8710.04 8522.45 528.96 o 10 0 -6 2389.79 2384.95 89.49 o 12 0 -6 1931.84 2074.24 32.39 o 14 0 -6 2417.32 2533.59 40.58 o -3 1 -6 271.28 264.11 13.12 o -1 1 -6 773.37 764.87 12.19 o 1 1 -6 209.16 215.21 10.75 o 3 1 -6 211.12 231.89 5.55 o 5 1 -6 64.60 57.39 4.37 o 7 1 -6 1351.95 1347.33 32.24 o 9 1 -6 180.25 171.40 5.40 o 11 1 -6 474.60 500.59 10.31 o 13 1 -6 61.71 68.15 8.99 o -2 2 -6 3372.82 3293.83 33.96 o 0 2 -6 3147.76 2980.05 28.41 o 2 2 -6 4606.79 4379.18 59.44 o 4 2 -6 8614.71 8468.26 177.93 o 6 2 -6 1170.01 1164.31 17.65 o 8 2 -6 6831.44 6935.82 162.90 o 10 2 -6 4588.17 4669.18 61.64 o 12 2 -6 636.70 662.64 12.46 o 14 2 -6 904.23 953.57 19.55 o -3 3 -6 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