#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/36/2233666.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_2233666_Fobs loop_ _publ_author_name 'Seidlhofer, Beatrix' 'N\"ather, Christian' 'Bensch, Wolfgang' _publ_section_title ; [N,N-Bis(2-aminoethyl)ethane-1,2-diamine](ethane-1,2-diamine)nickel(II) thiosulfate trihydrate ; _journal_coeditor_code WM2582 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m167 _journal_page_last m168 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.677 _cell_angle_gamma 90.000 _cell_length_a 10.8898 _cell_length_b 10.0494 _cell_length_c 16.6886 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7553 _[local]_cod_data_source_file wm2582Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BES1194 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.56 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 7391.31 6984.26 151.59 o 4 0 0 606.33 448.61 38.43 o 6 0 0 9835.93 10003.36 697.33 o 8 0 0 11515.47 12262.13 711.60 o 10 0 0 1027.46 1086.03 56.88 o 12 0 0 1728.56 1814.89 63.58 o 1 1 0 27.13 28.54 10.03 o 2 1 0 43.84 38.37 9.93 o 3 1 0 173.30 155.43 11.60 o 5 1 0 0.86 3.11 8.22 o 6 1 0 1452.96 1299.82 16.85 o 7 1 0 1323.02 1279.46 19.22 o 8 1 0 2407.38 2388.23 76.39 o 9 1 0 44.35 39.42 7.04 o 10 1 0 235.14 240.02 8.86 o 11 1 0 178.46 175.44 9.23 o 12 1 0 18.78 20.05 7.36 o 13 1 0 59.61 47.33 9.17 o 14 1 0 556.71 512.15 25.81 o 1 2 0 373.90 303.89 10.91 o 2 2 0 71.46 57.15 8.63 o 3 2 0 609.09 548.94 10.63 o 4 2 0 313.91 257.57 9.35 o 5 2 0 812.15 701.65 12.16 o 6 2 0 34.13 20.39 8.29 o 7 2 0 1416.86 1410.48 26.07 o 8 2 0 529.86 530.82 14.11 o 9 2 0 28.65 23.82 8.64 o 10 2 0 137.08 140.68 9.47 o 11 2 0 164.35 151.10 8.34 o 12 2 0 944.71 931.98 18.56 o 13 2 0 18.12 16.25 10.95 o 14 2 0 212.88 214.49 19.02 o 1 3 0 2303.26 2134.91 30.01 o 2 3 0 2785.13 2498.19 33.02 o 3 3 0 1068.07 916.27 17.13 o 4 3 0 3417.72 3124.41 44.64 o 5 3 0 2529.12 2476.48 53.48 o 6 3 0 4187.51 4127.51 92.59 o 7 3 0 141.02 145.48 8.11 o 8 3 0 14.46 23.98 7.25 o 9 3 0 381.23 399.45 9.67 o 10 3 0 12.75 18.14 8.30 o 11 3 0 1466.25 1497.13 38.76 o 12 3 0 244.81 225.87 8.93 o 13 3 0 2.30 1.48 10.02 o 0 4 0 39.50 19.56 9.20 o 1 4 0 401.00 341.77 6.70 o 2 4 0 9701.51 9784.20 128.44 o 3 4 0 2206.62 2301.35 41.04 o 4 4 0 324.49 315.95 8.00 o 5 4 0 4955.14 4689.57 81.36 o 6 4 0 170.40 198.65 7.53 o 7 4 0 1316.23 1265.87 21.44 o 8 4 0 4.13 3.08 6.94 o 9 4 0 159.83 144.88 8.49 o 10 4 0 515.71 530.11 13.08 o 11 4 0 250.98 256.87 9.31 o 12 4 0 38.39 36.11 9.67 o 13 4 0 373.95 360.71 11.51 o 1 5 0 7345.56 7497.91 29.65 o 2 5 0 568.92 591.41 8.42 o 3 5 0 4204.55 3856.64 63.78 o 4 5 0 593.11 539.14 12.34 o 5 5 0 2128.01 1990.13 31.51 o 6 5 0 1757.19 1655.24 46.33 o 7 5 0 452.48 438.97 15.05 o 8 5 0 45.92 57.25 7.85 o 9 5 0 1915.78 1987.29 26.65 o 10 5 0 31.38 39.62 7.19 o 11 5 0 2026.20 1893.02 38.88 o 12 5 0 580.34 620.89 19.73 o 13 5 0 3.18 1.61 10.87 o 0 6 0 5762.55 5721.07 80.21 o 1 6 0 1541.12 1353.51 10.06 o 2 6 0 8710.79 9116.84 172.71 o 3 6 0 888.20 888.05 11.40 o 4 6 0 90.67 80.10 6.23 o 5 6 0 4548.08 4447.39 88.50 o 6 6 0 77.97 82.25 6.68 o 7 6 0 1114.26 1153.94 78.19 o 8 6 0 777.31 754.07 60.28 o 9 6 0 256.93 256.45 20.32 o 10 6 0 1382.68 1349.47 60.44 o 11 6 0 278.61 260.54 14.30 o 12 6 0 8.40 10.24 9.40 o 1 7 0 2933.99 3086.82 24.00 o 2 7 0 674.32 691.26 8.11 o 3 7 0 4507.21 4691.73 107.40 o 4 7 0 244.38 229.07 7.19 o 5 7 0 334.12 333.63 8.88 o 6 7 0 166.20 183.12 7.90 o 7 7 0 5.06 7.61 6.64 o 8 7 0 15.49 8.72 7.02 o 9 7 0 2396.35 2396.83 239.34 o 10 7 0 1007.56 961.58 130.48 o 11 7 0 1113.17 1073.62 107.13 o 12 7 0 446.17 351.99 25.56 o 0 8 0 681.47 695.25 33.38 o 1 8 0 1275.56 1340.17 10.41 o 2 8 0 145.74 164.28 7.14 o 3 8 0 27.00 26.18 6.28 o 4 8 0 3.38 7.10 5.74 o 5 8 0 695.12 732.53 18.47 o 6 8 0 3825.61 4052.08 91.03 o 7 8 0 1538.96 1591.02 104.12 o 8 8 0 180.17 170.87 21.57 o 9 8 0 1.80 1.88 6.19 o 10 8 0 179.78 183.18 30.57 o 11 8 0 275.82 206.53 36.74 o 1 9 0 410.95 436.51 7.29 o 2 9 0 1393.58 1502.88 15.03 o 3 9 0 2438.03 2713.98 15.61 o 4 9 0 11.33 29.51 6.55 o 5 9 0 425.10 393.36 7.83 o 6 9 0 46.66 61.91 6.49 o 7 9 0 148.95 141.28 12.52 o 8 9 0 121.74 125.04 12.71 o 9 9 0 470.29 408.58 47.83 o 10 9 0 1682.82 1402.30 245.10 o 0 10 0 70.55 61.35 8.12 o 1 10 0 322.37 331.78 6.52 o 2 10 0 329.45 353.55 9.18 o 3 10 0 0.36 6.58 5.57 o 4 10 0 33.34 48.91 6.34 o 5 10 0 12.24 10.03 5.58 o 6 10 0 3197.15 3159.72 85.74 o 7 10 0 1732.15 1747.76 112.20 o 8 10 0 394.00 379.12 35.83 o 9 10 0 11.12 17.40 9.26 o 1 11 0 103.96 118.73 6.68 o 2 11 0 823.06 844.94 21.04 o 3 11 0 616.21 648.00 15.77 o 4 11 0 39.41 61.00 7.40 o 5 11 0 62.53 55.97 7.53 o 6 11 0 77.25 80.14 7.75 o 7 11 0 25.43 22.71 8.64 o 8 11 0 19.42 5.22 10.17 o 0 12 0 8.66 6.18 11.57 o 1 12 0 256.08 304.68 15.99 o 2 12 0 25.43 30.60 7.95 o 3 12 0 200.09 228.45 13.14 o 4 12 0 58.25 62.56 9.17 o 5 12 0 4.64 1.84 7.56 o 6 12 0 1265.47 944.53 41.20 o 1 13 0 100.84 94.95 9.64 o 2 13 0 1596.30 1241.52 31.29 o -13 0 1 2228.91 2117.48 74.89 o -11 0 1 4552.26 4771.25 328.30 o -9 0 1 678.89 591.71 36.86 o -7 0 1 13.80 21.92 14.46 o -5 0 1 2207.72 2160.07 114.38 o -3 0 1 15598.18 16167.52 818.05 o 3 0 1 6031.11 6150.82 152.66 o 5 0 1 4091.80 4244.93 74.29 o 7 0 1 2751.20 2502.86 218.33 o 9 0 1 3925.23 3770.76 148.02 o 11 0 1 3875.00 3915.74 118.88 o -14 1 1 53.15 49.18 11.11 o -13 1 1 1457.79 1310.55 37.21 o -12 1 1 145.45 145.72 8.61 o -11 1 1 2608.69 2596.96 53.22 o -10 1 1 18.72 20.59 8.01 o -9 1 1 552.69 508.19 26.88 o -8 1 1 1.17 9.14 9.10 o -7 1 1 13674.10 15305.56 244.90 o -6 1 1 461.76 399.50 11.64 o -5 1 1 24.81 12.65 8.44 o -4 1 1 582.28 594.02 12.88 o -3 1 1 12.08 18.21 10.81 o -2 1 1 17.59 12.68 8.36 o -1 1 1 4790.41 3699.22 36.49 o 0 1 1 1514.81 786.86 100.16 o 1 1 1 10611.64 9516.63 119.76 o 2 1 1 371.19 269.05 11.26 o 3 1 1 2567.06 2421.20 35.58 o 4 1 1 46.79 44.60 8.12 o 6 1 1 554.38 544.65 13.42 o 7 1 1 2568.80 2481.89 65.80 o 8 1 1 76.47 88.12 8.31 o 9 1 1 129.11 114.94 8.12 o 10 1 1 2.00 4.30 9.23 o 11 1 1 1287.77 1254.36 32.01 o 12 1 1 202.46 196.05 10.48 o -14 2 1 2.93 -0.22 10.94 o -13 2 1 2376.55 2487.96 64.03 o -12 2 1 133.21 133.79 8.21 o -11 2 1 3025.11 3195.67 70.02 o -10 2 1 19.12 24.07 8.18 o -9 2 1 2.66 4.50 7.49 o -8 2 1 25.36 27.29 7.42 o -7 2 1 101.48 123.47 8.63 o -6 2 1 785.65 715.72 11.50 o -5 2 1 437.51 386.20 10.39 o -4 2 1 18.81 7.55 7.27 o -3 2 1 5949.45 5591.25 43.15 o -2 2 1 589.93 512.73 11.01 o -1 2 1 5707.66 4999.46 55.30 o 0 2 1 859.59 698.08 11.66 o 1 2 1 23224.04 25450.83 518.28 o 2 2 1 97.60 81.94 8.22 o 3 2 1 35.89 33.97 6.39 o 4 2 1 7314.78 7458.67 160.89 o 5 2 1 189.77 195.69 8.26 o 6 2 1 538.87 473.98 11.03 o 7 2 1 335.43 346.89 8.58 o 8 2 1 1993.96 2000.18 66.52 o 9 2 1 2281.73 2427.69 94.00 o 10 2 1 1212.03 1134.94 29.89 o 11 2 1 2521.53 2574.41 68.06 o 12 2 1 17.98 21.93 9.53 o 13 2 1 6.15 5.66 18.85 o -13 3 1 110.74 90.65 10.61 o -12 3 1 70.04 79.72 7.20 o -11 3 1 2311.74 2268.44 65.19 o -10 3 1 169.45 172.61 8.35 o -9 3 1 4.92 6.03 8.16 o -8 3 1 184.45 189.29 7.65 o -7 3 1 412.49 379.05 9.90 o -6 3 1 1609.09 1504.49 26.09 o -5 3 1 1959.80 1809.95 22.17 o -4 3 1 63.67 50.34 6.10 o -3 3 1 3306.26 2945.66 20.93 o -2 3 1 467.90 391.58 9.28 o -1 3 1 3721.04 3197.62 28.93 o 0 3 1 3600.21 3311.73 36.58 o 1 3 1 9997.59 9864.19 111.01 o 2 3 1 10.51 7.75 5.89 o 3 3 1 15050.82 16120.38 212.38 o 4 3 1 6.64 19.67 7.37 o 5 3 1 18903.05 20380.61 531.62 o 6 3 1 1208.35 1157.13 14.58 o 7 3 1 2997.93 2942.20 57.91 o 8 3 1 230.83 259.11 11.53 o 9 3 1 2324.85 2362.07 46.96 o 10 3 1 170.79 178.34 9.69 o 11 3 1 1322.31 1233.07 39.58 o 12 3 1 439.82 429.62 11.00 o 13 3 1 101.85 91.65 13.59 o -13 4 1 1017.40 972.37 24.98 o -12 4 1 715.07 723.00 23.18 o -11 4 1 1355.26 1384.50 28.80 o -10 4 1 1343.41 1353.62 18.53 o -9 4 1 11.93 17.98 7.39 o -8 4 1 193.40 201.29 9.46 o -7 4 1 868.33 732.46 20.80 o -6 4 1 2460.44 2343.53 51.62 o -5 4 1 773.40 796.75 13.61 o -4 4 1 4450.12 4098.11 75.10 o -3 4 1 367.96 292.62 8.01 o -2 4 1 10.05 17.20 5.80 o -1 4 1 3690.24 3514.76 54.48 o 0 4 1 901.32 913.03 17.47 o 1 4 1 1015.86 734.12 18.06 o 2 4 1 2135.73 1845.86 27.90 o 3 4 1 3628.96 3647.77 88.79 o 4 4 1 5197.58 5054.48 111.64 o 5 4 1 1425.37 1296.32 28.40 o 6 4 1 275.59 280.13 7.99 o 7 4 1 58.29 66.96 8.63 o 8 4 1 253.23 274.41 9.74 o 9 4 1 1511.08 1599.22 22.43 o 10 4 1 1261.26 1217.54 28.82 o 11 4 1 1375.67 1430.79 31.55 o 12 4 1 38.09 33.00 9.55 o 13 4 1 15.28 20.29 13.32 o -13 5 1 107.03 101.45 11.39 o -12 5 1 56.10 70.51 9.80 o -11 5 1 1065.36 1036.47 27.98 o -10 5 1 1209.21 1231.40 45.54 o -9 5 1 76.70 66.94 8.52 o -8 5 1 1750.78 1732.31 100.83 o -7 5 1 1186.93 1188.32 52.84 o -6 5 1 1063.65 1009.22 21.68 o -5 5 1 3.84 9.44 5.23 o -4 5 1 67.64 65.09 5.74 o -3 5 1 733.58 655.89 8.22 o -2 5 1 9228.68 9128.65 108.18 o -1 5 1 351.42 292.18 6.68 o 0 5 1 7630.03 7598.47 85.40 o 1 5 1 173.96 225.03 6.56 o 2 5 1 1112.02 1087.42 23.99 o 3 5 1 268.03 225.33 6.34 o 4 5 1 1323.22 1201.16 35.61 o 5 5 1 3652.63 3593.92 71.47 o 6 5 1 1825.45 1716.49 51.42 o 7 5 1 7030.30 7592.74 236.82 o 8 5 1 211.87 234.52 8.43 o 9 5 1 155.83 159.69 8.78 o 10 5 1 749.90 778.76 13.66 o 11 5 1 2.32 7.05 7.44 o 12 5 1 251.76 268.37 11.25 o 13 5 1 6.69 9.03 11.51 o -12 6 1 835.17 804.10 48.90 o -11 6 1 209.94 196.93 12.71 o -10 6 1 3278.26 3177.65 218.45 o -9 6 1 91.34 72.60 9.32 o -8 6 1 158.61 157.55 16.46 o -7 6 1 2180.90 2149.99 127.83 o -6 6 1 2627.18 2836.96 53.11 o -5 6 1 1156.94 1056.38 17.24 o -4 6 1 5764.31 5676.80 76.93 o -3 6 1 28.23 22.71 6.12 o -2 6 1 187.63 171.57 6.65 o -1 6 1 135.19 139.85 5.62 o 0 6 1 74.12 52.34 5.55 o 1 6 1 5.86 10.52 6.52 o 2 6 1 10074.17 10599.83 192.30 o 3 6 1 306.90 329.42 11.27 o 4 6 1 1494.07 1460.81 23.77 o 5 6 1 522.80 522.62 13.41 o 6 6 1 1043.12 1116.33 37.68 o 7 6 1 335.55 324.86 15.59 o 8 6 1 1184.30 1202.25 87.65 o 9 6 1 454.94 460.04 17.98 o 10 6 1 2122.21 2021.25 61.10 o 11 6 1 864.08 852.66 27.96 o 12 6 1 180.08 158.00 10.96 o -12 7 1 94.30 69.76 10.47 o -11 7 1 801.94 783.09 80.05 o -10 7 1 1768.30 1448.95 259.47 o -9 7 1 390.78 382.13 47.67 o -8 7 1 1944.04 1927.91 174.46 o -7 7 1 67.87 68.66 6.51 o -6 7 1 561.65 604.08 9.88 o -5 7 1 187.07 226.18 7.53 o -4 7 1 42.27 56.40 10.15 o -3 7 1 532.62 545.12 7.01 o -2 7 1 8713.36 8859.21 103.67 o -1 7 1 5609.08 5871.98 29.06 o 0 7 1 3714.00 3753.93 29.55 o 1 7 1 2.33 6.54 6.49 o 2 7 1 313.04 376.16 7.10 o 3 7 1 41.90 50.78 5.63 o 4 7 1 3194.20 3377.86 66.53 o 5 7 1 97.11 117.51 7.03 o 6 7 1 1338.34 1375.46 42.04 o 7 7 1 587.62 615.80 46.41 o 8 7 1 20.44 19.10 7.10 o 9 7 1 6.35 9.14 7.12 o 10 7 1 502.89 549.53 49.43 o 11 7 1 190.62 188.24 11.74 o 12 7 1 560.92 477.76 30.02 o -11 8 1 14.16 13.51 9.82 o -10 8 1 1406.38 1398.51 225.02 o -9 8 1 851.74 719.91 96.41 o -8 8 1 2.86 10.34 7.05 o -7 8 1 858.79 845.46 49.05 o -6 8 1 2956.39 3204.74 50.70 o -5 8 1 3876.65 4166.05 98.59 o -4 8 1 1528.01 1658.07 17.16 o -3 8 1 25.22 37.25 6.10 o -2 8 1 406.40 366.90 8.21 o -1 8 1 141.04 164.34 6.24 o 0 8 1 2761.56 2902.70 34.62 o 1 8 1 400.32 416.79 7.50 o 2 8 1 5718.40 6201.67 117.61 o 3 8 1 1244.43 1315.85 20.14 o 4 8 1 905.47 969.71 28.88 o 5 8 1 291.49 293.41 7.69 o 6 8 1 187.16 176.39 6.04 o 7 8 1 442.66 444.31 34.62 o 8 8 1 3106.79 3157.38 351.90 o 9 8 1 141.89 141.42 20.10 o 10 8 1 981.30 823.96 131.92 o 11 8 1 262.61 230.24 39.83 o -10 9 1 559.02 485.08 79.50 o -9 9 1 920.42 912.51 108.98 o -8 9 1 608.65 614.27 53.80 o -7 9 1 634.30 643.70 39.08 o -6 9 1 475.73 518.96 9.10 o -5 9 1 2441.35 2553.63 36.88 o -4 9 1 58.94 57.43 6.48 o -3 9 1 419.70 520.93 10.76 o -2 9 1 1838.45 2040.95 29.58 o -1 9 1 6890.19 7414.64 40.62 o 0 9 1 613.08 715.11 14.77 o 1 9 1 1877.52 1994.63 16.12 o 2 9 1 61.08 74.68 7.09 o 3 9 1 210.01 206.66 10.41 o 4 9 1 701.33 720.78 15.43 o 5 9 1 6.70 12.38 5.56 o 6 9 1 136.45 142.24 6.14 o 7 9 1 191.97 164.71 10.88 o 8 9 1 20.57 14.13 7.11 o 9 9 1 55.00 58.40 10.26 o 10 9 1 8.72 3.62 9.27 o -9 10 1 183.15 148.23 19.26 o -8 10 1 161.92 126.59 17.51 o -7 10 1 1137.80 1148.12 74.93 o -6 10 1 768.55 687.33 11.87 o -5 10 1 2914.20 3236.99 44.56 o -4 10 1 74.24 90.33 6.45 o -3 10 1 5.90 12.42 5.73 o -2 10 1 545.59 499.42 10.83 o -1 10 1 5.59 -0.29 6.15 o 0 10 1 382.60 374.30 7.16 o 1 10 1 36.54 42.43 6.31 o 2 10 1 104.88 133.00 5.66 o 3 10 1 1411.24 1524.92 38.11 o 4 10 1 573.16 612.90 10.32 o 5 10 1 324.99 332.79 13.14 o 6 10 1 29.33 31.62 7.39 o 7 10 1 610.24 595.16 44.53 o 8 10 1 1305.56 1310.29 128.70 o 9 10 1 379.96 284.53 38.46 o -8 11 1 33.49 23.96 9.30 o -7 11 1 140.83 147.52 13.27 o -6 11 1 54.44 74.23 9.28 o -5 11 1 479.17 557.12 10.41 o -4 11 1 17.45 15.10 6.75 o -3 11 1 192.49 201.80 10.11 o -2 11 1 345.09 392.21 6.82 o -1 11 1 2769.02 2945.58 43.27 o 0 11 1 107.95 133.83 6.41 o 1 11 1 446.61 472.88 6.69 o 2 11 1 60.99 52.36 6.95 o 3 11 1 169.35 182.23 8.01 o 4 11 1 5.18 15.82 6.92 o 5 11 1 14.61 -3.65 9.24 o 6 11 1 23.02 14.13 9.27 o 7 11 1 3.57 -0.34 8.56 o -6 12 1 27.66 16.20 8.67 o -5 12 1 2130.93 2196.79 127.54 o -4 12 1 20.62 24.66 7.69 o -3 12 1 163.95 167.53 8.59 o -2 12 1 0.81 -7.84 7.84 o -1 12 1 3.24 -5.71 7.90 o 0 12 1 323.23 403.46 13.86 o 1 12 1 51.69 52.21 7.36 o 2 12 1 0.20 -7.94 7.94 o 3 12 1 874.57 903.68 15.24 o 4 12 1 382.93 342.55 13.37 o 5 12 1 193.09 163.45 7.51 o 6 12 1 12.32 -2.96 16.43 o -2 13 1 2.93 4.71 8.16 o -1 13 1 3407.89 2986.94 112.83 o 0 13 1 40.40 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