#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011734.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_2011734_Fobs loop_ _publ_author_name 'St\"ahler, Ralph' 'N\"ather, Christian' 'Bensch, Wolfgang' _publ_section_title ; Tris{bis[N-(2-aminoethyl)-1,2-ethanediamine-\k^3^N]nickel(II)} bis(tetrathioantimonate) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 26 _journal_page_last 27 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.793 _cell_angle_beta 90.724 _cell_angle_gamma 90.924 _cell_length_a 7.5259 _cell_length_b 14.2504 _cell_length_c 14.5654 _exptl_crystal_F_000 662.00 _reflns_d_resolution_high 0.7103 _[local]_cod_data_source_file sk1394Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Rs166 [Ni(DETA)2]3(SbS4)2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.91 _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 0 170.62 215.08 9.12 o 2 0 0 418.19 498.33 17.28 o 3 0 0 1454.79 1494.51 21.60 o 4 0 0 164.32 142.11 7.68 o 5 0 0 221.54 253.01 10.08 o 6 0 0 3665.64 3639.06 51.37 o 7 0 0 1906.37 1853.14 42.25 o 8 0 0 1747.75 1790.72 47.53 o 9 0 0 134.65 127.22 13.44 o 10 0 0 40.08 53.29 14.40 o -10 1 0 118.31 133.94 15.84 o -9 1 0 289.79 296.69 15.84 o -8 1 0 1359.49 1364.41 41.77 o -7 1 0 229.84 230.92 12.48 o -6 1 0 1.01 0.00 20.16 o -5 1 0 1041.57 1038.43 27.36 o -4 1 0 2356.44 2331.78 32.65 o -3 1 0 637.94 697.57 17.28 o -2 1 0 10719.75 11447.20 52.81 o -1 1 0 23829.58 23709.58 95.06 o 0 1 0 22859.65 22491.36 26.48 o 1 1 0 80.01 103.70 6.24 o 2 1 0 1386.63 1440.74 22.08 o 3 1 0 54.38 67.21 6.72 o 4 1 0 1462.90 1391.29 24.96 o 5 1 0 5657.13 5673.67 54.73 o 6 1 0 5134.29 5050.52 59.53 o 7 1 0 1478.40 1412.42 38.89 o 8 1 0 0.07 0.00 22.56 o 9 1 0 34.91 19.20 26.88 o 10 1 0 3.12 12.96 28.81 o -10 2 0 1003.91 967.38 33.61 o -9 2 0 105.49 83.54 13.44 o -8 2 0 1394.51 1410.02 43.21 o -7 2 0 830.96 879.52 23.04 o -6 2 0 78.98 62.41 10.08 o -5 2 0 1613.78 1571.33 31.69 o -4 2 0 10444.67 10583.52 70.57 o -3 2 0 7155.55 7561.85 51.85 o -2 2 0 4197.19 4448.01 35.53 o -1 2 0 955.80 929.93 14.88 o 0 2 0 452.01 395.60 14.26 o 1 2 0 19415.41 19908.25 93.62 o 2 2 0 1478.53 1689.43 22.56 o 3 2 0 44.94 41.77 6.24 o 4 2 0 10114.66 9854.75 68.65 o 5 2 0 128.40 123.86 9.12 o 6 2 0 2499.02 2431.64 43.69 o 7 2 0 385.48 422.48 14.40 o 8 2 0 143.01 135.38 12.48 o 9 2 0 112.89 104.18 13.44 o 10 2 0 293.99 292.85 17.76 o -10 3 0 221.22 216.04 17.76 o -9 3 0 53.95 48.01 13.44 o -8 3 0 188.95 205.48 12.48 o -7 3 0 367.68 373.99 13.44 o -6 3 0 263.92 252.53 11.52 o -5 3 0 6966.43 7084.17 63.37 o -4 3 0 16175.43 15657.56 91.70 o -3 3 0 3285.93 3327.96 34.09 o -2 3 0 992.74 1196.86 19.68 o -1 3 0 969.80 932.33 17.28 o 0 3 0 8634.48 8464.52 36.83 o 1 3 0 6503.53 6676.57 40.33 o 2 3 0 12250.50 13339.70 68.65 o 3 3 0 5592.05 5807.13 45.61 o 4 3 0 1646.00 1651.02 28.33 o 5 3 0 28.41 43.21 8.64 o 6 3 0 3.01 0.96 19.68 o 7 3 0 788.43 777.26 23.52 o 8 3 0 80.79 73.93 12.96 o 9 3 0 596.49 578.50 19.20 o 10 3 0 335.13 326.94 17.76 o -10 4 0 23.84 22.08 31.21 o -8 4 0 68.20 84.50 12.00 o -7 4 0 19.20 18.24 11.04 o -6 4 0 5736.28 5689.03 65.29 o -5 4 0 1118.25 1073.47 29.77 o -4 4 0 11171.14 11003.60 75.37 o -3 4 0 8297.42 8546.99 60.01 o -2 4 0 207.44 232.36 8.64 o -1 4 0 219.29 192.51 6.72 o 0 4 0 2642.77 2872.19 47.53 o 1 4 0 15113.79 15085.30 71.05 o 2 4 0 13516.59 13941.73 72.97 o 3 4 0 2350.97 2598.71 32.17 o 4 4 0 2057.10 2094.14 33.13 o 5 4 0 3192.53 3220.90 45.61 o 6 4 0 921.14 915.53 22.08 o 7 4 0 169.14 184.83 11.04 o 8 4 0 2677.37 2688.01 56.65 o 9 4 0 492.88 476.73 18.24 o 10 4 0 145.63 127.70 16.80 o -10 5 0 136.74 148.83 16.80 o -8 5 0 96.09 100.82 12.00 o -7 5 0 2151.39 2216.08 47.53 o -6 5 0 836.40 833.43 21.60 o -5 5 0 225.66 199.72 11.04 o -4 5 0 2992.05 2906.93 39.85 o -3 5 0 3580.10 3595.85 39.37 o -2 5 0 155.74 120.50 6.72 o -1 5 0 275.22 277.49 10.56 o 0 5 0 5854.32 6231.56 31.23 o 1 5 0 7550.20 8016.97 51.85 o 2 5 0 802.90 941.93 21.12 o 3 5 0 56.22 84.98 7.20 o 4 5 0 2807.23 2869.00 39.37 o 5 5 0 93.77 87.38 9.60 o 6 5 0 931.50 865.12 22.08 o 7 5 0 2094.74 2110.94 47.53 o 8 5 0 945.32 905.92 28.33 o 9 5 0 12.51 22.08 28.81 o 10 5 0 39.17 56.17 15.36 o -10 6 0 124.83 123.38 16.80 o -8 6 0 2370.91 2392.75 55.21 o -7 6 0 190.58 216.04 12.96 o -6 6 0 42.73 40.33 10.08 o -5 6 0 1688.77 1648.14 36.97 o -4 6 0 179.61 184.83 9.60 o -3 6 0 321.55 291.41 9.60 o -2 6 0 8200.70 7980.49 57.13 o -1 6 0 235.58 287.09 8.16 o 0 6 0 10140.21 9874.58 106.82 o 1 6 0 230.98 206.92 7.20 o 2 6 0 3.86 0.96 6.72 o 3 6 0 7737.68 7813.42 63.37 o 4 6 0 40.71 50.89 8.64 o 5 6 0 399.21 388.39 12.00 o 6 6 0 2899.78 2966.46 49.45 o 7 6 0 40.06 36.01 11.04 o 8 6 0 53.11 25.92 26.88 o -8 7 0 101.85 108.02 14.40 o -7 7 0 357.55 356.22 14.40 o -6 7 0 617.12 656.76 21.12 o -5 7 0 3.65 0.48 20.64 o -4 7 0 275.19 304.86 11.52 o -3 7 0 6397.19 6388.04 58.09 o -2 7 0 2703.49 2609.27 35.05 o -1 7 0 1353.21 1369.21 25.44 o 0 7 0 260.21 248.39 6.72 o 1 7 0 1191.45 1233.34 24.00 o 2 7 0 125.19 132.02 8.16 o 3 7 0 15.15 23.04 8.16 o 4 7 0 3017.95 3115.77 46.09 o 5 7 0 3392.33 3508.96 51.85 o 6 7 0 1.06 0.48 21.60 o 7 7 0 55.23 60.01 11.52 o 8 7 0 600.26 571.78 18.72 o 9 7 0 73.17 84.98 15.84 o -9 8 0 260.69 286.13 17.28 o -8 8 0 41.04 35.53 13.44 o -7 8 0 1968.56 1888.18 48.49 o -6 8 0 6.39 15.36 10.08 o -5 8 0 0.91 12.48 9.60 o -4 8 0 2838.79 2751.38 45.61 o -3 8 0 337.04 332.70 11.04 o -2 8 0 488.74 457.04 15.36 o -1 8 0 4431.65 4585.79 47.05 o 0 8 0 787.25 810.60 15.78 o 1 8 0 5233.88 5325.13 49.93 o 2 8 0 10872.96 11150.98 79.21 o 3 8 0 286.46 304.38 11.04 o 4 8 0 4530.87 4617.00 57.13 o 5 8 0 159.98 173.31 11.04 o 6 8 0 436.46 461.84 14.88 o 7 8 0 630.38 578.02 18.24 o 8 8 0 69.89 61.45 13.92 o 9 8 0 81.65 71.05 14.40 o -9 9 0 142.61 180.51 16.32 o -8 9 0 178.32 198.28 15.84 o -7 9 0 1.59 2.40 24.96 o -6 9 0 1009.43 989.94 25.92 o -5 9 0 136.74 133.46 11.52 o -4 9 0 1228.22 1184.85 34.57 o -3 9 0 1.84 4.32 19.68 o -2 9 0 3767.00 3819.09 48.01 o -1 9 0 2471.60 2505.57 38.89 o 0 9 0 1682.28 1598.12 21.89 o 1 9 0 2092.38 2193.52 35.53 o 2 9 0 3483.02 3638.10 47.53 o 3 9 0 333.08 329.34 12.48 o 4 9 0 729.51 730.69 20.64 o 5 9 0 2366.64 2331.30 47.05 o 6 9 0 156.04 163.23 12.48 o 7 9 0 10.69 23.52 11.52 o 8 9 0 168.17 173.79 14.88 o 9 9 0 310.23 292.37 18.72 o -9 10 0 69.89 102.74 15.36 o -7 10 0 181.16 169.47 14.40 o -6 10 0 1827.42 1827.21 47.53 o -5 10 0 0.31 3.36 22.56 o -4 10 0 324.27 315.90 12.96 o -3 10 0 2638.09 2524.30 45.13 o -2 10 0 43.25 61.45 10.08 o -1 10 0 25.69 13.44 20.16 o 0 10 0 4526.82 4615.13 36.83 o 1 10 0 1074.04 1117.16 30.73 o 2 10 0 922.22 963.53 31.21 o 3 10 0 2575.81 2568.95 45.13 o 4 10 0 367.27 404.23 13.44 o 5 10 0 827.42 854.07 24.48 o 6 10 0 655.05 655.80 21.60 o 7 10 0 15.25 6.24 25.92 o 8 10 0 528.54 485.85 20.16 o -8 11 0 55.29 48.01 14.40 o -7 11 0 342.38 352.38 16.80 o -6 11 0 37.11 40.33 12.48 o -5 11 0 904.94 840.63 25.44 o -4 11 0 957.34 950.09 24.00 o -3 11 0 221.81 214.60 12.00 o -2 11 0 1434.70 1430.18 36.01 o -1 11 0 2540.52 2544.94 44.17 o 0 11 0 857.00 854.10 26.88 o 1 11 0 4.33 1.92 19.68 o 2 11 0 2285.89 2293.86 43.69 o 3 11 0 67.65 91.70 10.08 o 4 11 0 0.61 0.00 22.56 o 5 11 0 364.57 342.30 14.88 o 6 11 0 694.70 689.89 20.64 o 7 11 0 77.89 79.69 14.40 o 8 11 0 0.88 0.48 33.13 o -8 12 0 162.11 163.23 16.80 o -6 12 0 486.28 497.85 17.28 o -5 12 0 1683.15 1608.29 48.01 o -4 12 0 7.57 11.04 24.00 o -3 12 0 0.62 5.28 22.08 o -2 12 0 3418.39 3267.95 53.77 o -1 12 0 464.32 483.93 14.40 o 0 12 0 255.75 260.68 24.48 o 1 12 0 4075.77 4174.36 57.61 o 2 12 0 300.83 280.37 12.48 o 3 12 0 3.75 10.08 21.60 o 4 12 0 916.85 965.94 25.92 o 5 12 0 121.54 108.50 12.48 o 6 12 0 106.06 106.10 13.92 o 7 12 0 266.14 253.97 17.28 o -7 13 0 113.86 127.22 15.84 o -6 13 0 253.29 242.44 17.28 o -5 13 0 333.56 343.74 16.80 o -4 13 0 429.15 497.85 15.36 o -3 13 0 1397.62 1356.73 41.29 o -2 13 0 59.94 66.73 11.52 o -1 13 0 1140.85 1118.12 36.49 o 0 13 0 955.77 923.46 16.97 o 1 13 0 462.59 497.85 15.36 o 2 13 0 259.47 257.81 12.96 o 3 13 0 341.49 334.14 13.44 o 4 13 0 44.16 52.81 12.48 o 5 13 0 45.63 56.17 12.00 o 7 13 0 279.79 255.89 18.24 o -7 14 0 146.93 146.43 16.80 o -6 14 0 616.56 619.79 21.60 o -5 14 0 340.51 341.34 16.80 o -4 14 0 875.22 887.68 28.81 o -3 14 0 131.18 136.82 13.44 o -2 14 0 271.05 280.37 13.92 o -1 14 0 616.88 599.15 20.16 o 0 14 0 559.84 546.34 12.51 o 1 14 0 63.57 78.25 11.04 o 2 14 0 1673.79 1663.02 47.05 o 3 14 0 11.00 10.56 12.48 o 4 14 0 217.02 246.76 14.88 o 5 14 0 773.15 812.31 25.92 o 6 14 0 155.90 129.62 17.76 o -6 15 0 220.08 186.75 18.24 o -5 15 0 6.34 0.48 30.73 o -4 15 0 535.79 525.70 18.24 o -3 15 0 387.84 370.15 15.84 o -2 15 0 337.37 336.06 15.36 o -1 15 0 168.60 187.71 13.44 o 0 15 0 178.70 172.23 15.84 o 1 15 0 522.57 521.85 15.84 o 2 15 0 245.00 260.21 13.92 o 3 15 0 58.25 61.93 12.00 o 4 15 0 353.67 394.15 17.28 o 5 15 0 123.11 112.34 15.84 o 6 15 0 1.42 0.48 34.09 o -5 16 0 633.12 683.16 21.12 o -4 16 0 93.10 98.42 15.36 o -3 16 0 286.06 316.86 17.28 o -2 16 0 274.17 284.69 16.80 o -1 16 0 70.87 77.29 13.44 o 0 16 0 360.04 348.75 10.35 o 1 16 0 73.75 83.06 13.44 o 2 16 0 145.82 178.59 13.92 o 4 16 0 2.39 0.48 31.69 o 5 16 0 52.20 68.65 15.36 o -4 17 0 11.19 13.92 14.88 o -3 17 0 158.66 171.87 15.84 o -2 17 0 864.47 831.03 28.81 o 2 17 0 513.80 519.45 20.16 o 3 17 0 2.29 0.00 16.32 o 4 17 0 95.06 78.25 16.80 o -2 18 0 355.73 370.63 18.24 o -1 18 0 163.03 164.19 16.32 o 0 18 0 0.37 10.83 11.94 o 1 18 0 397.41 385.99 19.68 o 2 18 0 86.35 84.98 16.80 o -3 -18 1 676.87 672.12 22.08 o -2 -18 1 845.90 848.79 25.92 o -1 -18 1 105.83 86.90 15.84 o 0 -18 1 31.56 43.48 10.01 o 1 -18 1 318.01 298.61 17.28 o 2 -18 1 12.35 0.48 30.73 o 3 -18 1 7.85 0.00 31.69 o -4 -17 1 254.93 252.53 18.24 o -3 -17 1 1560.20 1553.08 39.37 o -1 -17 1 0.50 3.84 27.36 o 0 -17 1 437.49 416.79 13.20 o 1 -17 1 46.71 17.28 30.25 o 3 -17 1 1078.28 1102.28 34.09 o 4 -17 1 323.80 339.42 17.76 o -5 -16 1 417.39 403.27 19.68 o -4 -16 1 905.82 880.00 29.29 o -3 -16 1 5.85 0.96 29.77 o -2 -16 1 501.43 500.73 17.76 o -1 -16 1 217.62 222.28 14.40 o 0 -16 1 8.60 8.64 17.31 o 1 -16 1 426.61 416.72 15.84 o 2 -16 1 624.76 615.47 21.60 o 3 -16 1 285.70 294.77 15.36 o 5 -16 1 164.93 167.07 15.84 o -6 -15 1 471.71 442.64 20.16 o -5 -15 1 774.58 777.26 24.48 o -4 -15 1 171.63 161.79 15.36 o -3 -15 1 3.92 0.96 26.40 o -2 -15 1 303.41 329.34 14.88 o -1 -15 1 950.44 959.21 27.36 o 0 -15 1 122.41 117.95 8.61 o 1 -15 1 1855.93 1851.70 47.53 o 2 -15 1 132.19 119.06 13.44 o 3 -15 1 60.54 48.97 12.96 o 4 -15 1 796.43 764.30 24.48 o 6 -15 1 27.37 23.52 32.17 o -7 -14 1 707.56 716.29 22.08 o -6 -14 1 45.04 71.53 15.84 o -5 -14 1 369.20 337.50 16.80 o -4 -14 1 16.01 12.48 12.96 o -3 -14 1 6.17 14.88 12.00 o -2 -14 1 897.61 894.88 25.92 o -1 -14 1 1467.49 1476.75 42.25 o 0 -14 1 1827.43 1846.01 30.55 o 1 -14 1 1031.45 942.41 25.92 o 2 -14 1 6.71 14.40 22.56 o 3 -14 1 151.75 144.03 12.96 o 4 -14 1 88.47 81.61 12.48 o 5 -14 1 77.29 75.85 13.44 o 7 -14 1 202.61 220.84 16.80 o -7 -13 1 43.79 29.77 34.09 o -6 -13 1 875.51 870.40 25.92 o -5 -13 1 0.63 15.36 24.96 o -4 -13 1 81.64 74.41 12.00 o -3 -13 1 829.48 857.92 24.00 o -2 -13 1 1144.58 1148.37 38.41 o -1 -13 1 1833.44 1874.26 41.29 o 0 -13 1 27.86 15.52 9.45 o 1 -13 1 0.40 2.88 10.56 o 2 -13 1 1281.88 1345.68 38.41 o 3 -13 1 460.20 466.64 14.88 o 4 -13 1 8.33 10.56 11.52 o 5 -13 1 2725.26 2698.57 59.53 o 6 -13 1 318.65 337.98 16.80 o 7 -13 1 130.61 141.15 15.84 o -8 -12 1 3.76 4.32 32.17 o -6 -12 1 222.55 250.61 14.88 o -5 -12 1 317.52 323.10 14.40 o -4 -12 1 645.59 626.03 20.64 o -3 -12 1 1076.33 1098.92 36.01 o -2 -12 1 1443.57 1504.59 39.37 o -1 -12 1 377.86 404.71 12.48 o 0 -12 1 1101.80 1123.76 39.85 o 1 -12 1 1924.93 1914.59 40.33 o 2 -12 1 28.47 19.68 21.12 o 3 -12 1 776.37 748.94 22.56 o 4 -12 1 1317.94 1332.24 40.81 o 5 -12 1 189.12 200.20 12.96 o 6 -12 1 271.43 279.41 15.84 o 7 -12 1 317.55 333.66 15.84 o 8 -12 1 44.57 33.61 14.88 o -8 -11 1 253.00 246.76 17.76 o -7 -11 1 26.55 24.00 12.96 o -6 -11 1 72.63 92.66 12.48 o -5 -11 1 3056.09 3028.87 56.17 o -4 -11 1 544.71 511.77 15.84 o -3 -11 1 2062.72 2211.28 43.69 o -2 -11 1 158.81 160.35 11.04 o -1 -11 1 118.24 106.58 10.08 o 0 -11 1 2611.67 2589.34 30.35 o 1 -11 1 1485.51 1440.74 36.49 o 2 -11 1 2254.19 2188.72 42.25 o 3 -11 1 3898.32 3703.39 54.25 o 4 -11 1 75.04 61.93 11.52 o 5 -11 1 89.36 96.50 12.00 o 6 -11 1 1778.31 1699.99 48.49 o 7 -11 1 22.49 30.73 12.48 o 8 -11 1 21.03 38.89 13.92 o -8 -10 1 65.88 48.97 15.36 o -7 -10 1 108.81 82.09 13.44 o -6 -10 1 1074.36 1074.43 28.33 o -5 -10 1 823.29 793.58 24.00 o -4 -10 1 17.27 0.96 21.12 o -3 -10 1 109.91 106.58 10.56 o -2 -10 1 1153.14 1229.98 32.17 o -1 -10 1 7.43 9.60 8.64 o 0 -10 1 1665.14 1650.84 23.42 o 1 -10 1 5799.57 5859.46 59.05 o 2 -10 1 4387.68 4270.85 52.33 o 3 -10 1 225.50 257.33 12.00 o 4 -10 1 17.92 15.84 10.08 o 5 -10 1 173.80 166.11 12.00 o 6 -10 1 3.20 15.36 22.56 o 7 -10 1 529.31 541.54 16.80 o 9 -10 1 247.31 253.01 16.80 o -9 -9 1 187.16 205.48 16.80 o -8 -9 1 47.39 64.81 12.96 o -7 -9 1 1114.97 1157.97 30.25 o -6 -9 1 170.51 159.87 12.00 o -5 -9 1 267.52 275.09 12.48 o -4 -9 1 3531.71 3623.70 52.33 o -3 -9 1 294.98 307.26 11.04 o -2 -9 1 1818.75 1962.12 35.05 o -1 -9 1 10384.73 10598.88 77.29 o 0 -9 1 157.66 155.78 6.27 o 1 -9 1 2168.88 2121.50 34.57 o 2 -9 1 4434.64 4585.31 50.41 o 3 -9 1 524.74 555.46 18.24 o 4 -9 1 631.64 570.82 18.72 o 5 -9 1 359.16 358.63 12.96 o 6 -9 1 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