#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/61/2216149.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_2216149_Fobs loop_ _publ_author_name 'Tr\'avn\'i\N,N,N',N'',N''-pentamethyldiethylenetriamine)nickel(II)] tris(perchlorate) 4.25-hydrate ; _journal_coeditor_code TK2201 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2860 _journal_page_last m2861 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.633 _cell_angle_gamma 90.000 _cell_length_a 11.7409 _cell_length_b 30.6727 _cell_length_c 16.9590 _exptl_crystal_F_000 2810.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file tk2201Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' oz3 in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.58 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 24579.53 25801.08 113.23 o 3 0 0 3414.17 3312.02 37.42 o 4 0 0 4431.18 4904.81 48.11 o 5 0 0 26196.96 26120.82 90.98 o 6 0 0 14309.45 14455.45 75.24 o 7 0 0 942.86 1052.71 40.45 o 8 0 0 9392.22 9631.83 138.68 o 9 0 0 7.66 46.18 84.27 o 10 0 0 171.60 80.33 177.71 o 11 0 0 790.88 615.58 124.29 o 12 0 0 1784.02 2053.02 188.71 o 13 0 0 3721.39 4108.00 240.12 o 2 1 0 38882.22 43470.24 170.38 o 3 1 0 652.65 302.98 24.52 o 4 1 0 7712.96 9213.77 41.13 o 5 1 0 6600.23 6371.26 67.36 o 6 1 0 1763.07 2010.36 26.49 o 7 1 0 9513.80 8556.62 55.92 o 8 1 0 507.72 555.29 23.22 o 9 1 0 5066.17 5150.23 79.03 o 10 1 0 165.67 72.22 39.56 o 11 1 0 204.69 225.47 78.57 o 12 1 0 4489.11 4832.07 118.94 o 13 1 0 99.81 0.00 177.32 o 2 2 0 8473.83 8284.35 56.92 o 3 2 0 7128.37 7061.44 41.55 o 4 2 0 5169.54 5489.27 38.59 o 5 2 0 58.21 65.84 13.00 o 6 2 0 1165.95 1177.17 22.02 o 7 2 0 7671.39 7821.17 57.57 o 8 2 0 710.38 754.15 34.84 o 9 2 0 2050.76 2312.51 64.82 o 10 2 0 88.98 99.56 58.64 o 11 2 0 1158.99 1245.52 73.78 o 12 2 0 265.14 803.78 79.62 o 13 2 0 764.75 625.63 137.54 o 1 3 0 1636.89 1299.35 842.68 o 2 3 0 7168.56 7933.41 50.04 o 3 3 0 8555.00 8790.80 49.78 o 4 3 0 214.49 277.20 25.87 o 5 3 0 7.66 1.00 10.77 o 6 3 0 1753.22 1469.58 25.76 o 7 3 0 2690.98 2416.25 84.94 o 8 3 0 6970.30 6693.81 60.49 o 9 3 0 9915.08 9865.77 95.35 o 10 3 0 596.56 534.68 63.10 o 11 3 0 1305.10 1405.40 91.03 o 12 3 0 10151.64 10135.62 194.02 o 13 3 0 153.99 171.33 128.47 o 0 4 0 184174.48 197558.84 1047.01 o 1 4 0 25516.50 27062.86 145.76 o 2 4 0 491.13 430.51 27.79 o 3 4 0 5182.90 5372.49 45.14 o 4 4 0 45134.09 44323.98 250.61 o 5 4 0 24554.52 25022.70 97.83 o 6 4 0 2568.64 2355.76 40.78 o 7 4 0 1043.46 1153.36 60.96 o 8 4 0 9601.45 9918.91 70.59 o 9 4 0 3.05 102.08 34.12 o 10 4 0 454.09 417.70 65.74 o 11 4 0 1670.18 1636.52 102.77 o 12 4 0 3070.51 2823.87 108.41 o 13 4 0 2349.07 2347.67 147.85 o 1 5 0 57728.29 61975.27 264.58 o 2 5 0 8055.21 8294.67 72.71 o 3 5 0 245.98 219.00 20.35 o 4 5 0 7176.71 7582.90 64.06 o 5 5 0 24726.28 25021.51 463.70 o 6 5 0 3392.98 3852.05 54.48 o 7 5 0 5042.62 4737.81 57.17 o 8 5 0 3030.58 3092.06 49.72 o 9 5 0 51.64 0.00 37.54 o 10 5 0 757.17 876.46 82.80 o 11 5 0 946.77 985.40 99.98 o 12 5 0 948.25 1269.18 95.85 o 13 5 0 83.25 222.62 90.35 o 0 6 0 572.49 713.59 34.89 o 1 6 0 247.20 444.09 47.71 o 2 6 0 22461.43 23070.04 229.44 o 3 6 0 11232.26 12243.04 80.59 o 4 6 0 18708.67 18286.37 86.69 o 5 6 0 642.67 888.16 28.48 o 6 6 0 12393.24 11794.37 108.12 o 7 6 0 7730.81 8049.38 65.10 o 8 6 0 502.08 717.38 39.36 o 9 6 0 1222.96 1351.02 46.56 o 10 6 0 3853.55 4107.77 168.51 o 11 6 0 515.00 670.86 136.96 o 12 6 0 395.67 693.27 89.43 o 13 6 0 81.22 0.00 119.80 o 1 7 0 19321.92 20435.68 58.71 o 2 7 0 1091.52 964.44 43.88 o 3 7 0 537.88 605.65 38.15 o 4 7 0 47213.36 44816.74 333.37 o 5 7 0 1366.90 1254.90 44.88 o 6 7 0 695.02 647.16 20.48 o 7 7 0 6350.63 6392.98 60.11 o 8 7 0 16399.77 16378.80 105.43 o 9 7 0 5611.45 5721.55 103.69 o 10 7 0 921.93 842.92 271.03 o 11 7 0 351.50 258.08 112.70 o 12 7 0 1909.15 1679.13 104.05 o 13 7 0 345.17 473.46 120.84 o 0 8 0 18183.26 16373.44 108.67 o 1 8 0 61741.68 64391.21 178.60 o 2 8 0 767.30 844.42 39.85 o 3 8 0 21428.97 22422.38 148.13 o 4 8 0 6982.98 6686.34 105.72 o 5 8 0 6616.30 6752.77 72.22 o 6 8 0 1933.51 1904.75 32.83 o 7 8 0 912.91 820.73 49.77 o 8 8 0 1421.06 1417.88 58.10 o 9 8 0 6.01 39.88 29.71 o 10 8 0 19.06 0.00 75.16 o 11 8 0 169.74 26.18 80.56 o 12 8 0 3029.98 3613.20 119.20 o 13 8 0 740.94 692.41 119.55 o 1 9 0 81.30 270.48 22.45 o 2 9 0 1098.15 748.62 39.77 o 3 9 0 1043.96 1199.90 43.64 o 4 9 0 17843.37 16971.88 100.39 o 5 9 0 13.90 115.12 31.24 o 6 9 0 1203.66 1288.00 64.10 o 7 9 0 2846.74 2965.96 70.55 o 8 9 0 72.14 113.83 56.74 o 9 9 0 13.98 93.05 49.38 o 10 9 0 4961.88 4753.83 110.57 o 11 9 0 902.13 1050.26 91.75 o 12 9 0 109.78 282.86 74.76 o 0 10 0 49815.13 50943.55 159.74 o 1 10 0 6856.34 6672.10 47.74 o 2 10 0 21354.14 20933.03 77.67 o 3 10 0 25.45 139.06 52.56 o 4 10 0 1832.12 2008.88 57.80 o 5 10 0 12606.58 12732.77 96.32 o 6 10 0 1404.70 1250.41 61.91 o 7 10 0 5949.13 5556.54 103.12 o 8 10 0 3.05 0.00 20.97 o 9 10 0 1382.69 1427.20 65.36 o 10 10 0 2010.47 2075.15 122.99 o 11 10 0 733.74 860.52 94.34 o 12 10 0 1929.69 1853.07 109.65 o 1 11 0 21461.96 21906.42 77.29 o 2 11 0 1900.53 2237.51 82.84 o 3 11 0 52128.55 54650.09 167.18 o 4 11 0 6916.00 7340.69 81.11 o 5 11 0 600.55 731.89 72.97 o 6 11 0 2236.21 2340.31 71.42 o 7 11 0 643.22 560.75 34.94 o 8 11 0 1251.66 1090.48 63.31 o 9 11 0 10717.48 10912.44 207.64 o 10 11 0 2.04 48.70 66.92 o 11 11 0 2556.32 2449.23 107.00 o 12 11 0 4225.49 4562.51 129.48 o 0 12 0 18676.52 19572.33 114.22 o 1 12 0 1079.88 1195.74 37.85 o 2 12 0 80.89 126.53 23.19 o 3 12 0 22759.95 24974.90 131.85 o 4 12 0 529.50 389.70 42.79 o 5 12 0 13308.71 12993.55 113.49 o 6 12 0 1710.71 1816.98 70.11 o 7 12 0 363.04 429.70 56.18 o 8 12 0 3985.44 3909.92 82.19 o 9 12 0 0.21 128.30 45.95 o 10 12 0 1472.56 1579.86 222.87 o 11 12 0 0.35 0.00 66.54 o 12 12 0 1859.24 1598.33 110.07 o 1 13 0 1086.32 1041.80 42.45 o 2 13 0 20256.73 19595.67 76.52 o 3 13 0 1413.60 1459.08 68.60 o 4 13 0 11849.43 12204.71 180.32 o 5 13 0 152.17 189.91 46.27 o 6 13 0 9.49 25.17 76.64 o 7 13 0 290.17 192.17 61.61 o 8 13 0 581.01 468.01 66.27 o 9 13 0 238.02 360.34 68.59 o 10 13 0 2484.11 2277.83 136.33 o 11 13 0 518.02 409.30 97.88 o 12 13 0 2331.54 2481.52 116.86 o 0 14 0 18199.15 17646.69 118.58 o 1 14 0 4075.60 4994.36 75.14 o 2 14 0 4363.81 4305.40 61.30 o 3 14 0 9763.76 9769.36 124.99 o 4 14 0 10.27 262.83 65.07 o 5 14 0 350.94 286.83 52.00 o 6 14 0 18725.84 18054.26 130.80 o 7 14 0 155.76 123.20 47.77 o 8 14 0 576.39 569.66 63.46 o 9 14 0 5037.71 5260.83 98.73 o 10 14 0 725.73 721.77 116.18 o 11 14 0 1815.32 1606.38 190.01 o 12 14 0 2676.41 2970.42 122.21 o 1 15 0 5337.87 6752.11 131.43 o 2 15 0 4357.12 4006.71 46.33 o 3 15 0 9735.49 9499.83 94.50 o 4 15 0 36149.29 35358.31 175.59 o 5 15 0 7099.29 7279.90 159.43 o 6 15 0 2.84 79.52 28.06 o 7 15 0 10414.92 10551.67 113.47 o 8 15 0 9200.41 8803.31 112.25 o 9 15 0 2079.97 2111.74 90.53 o 10 15 0 714.30 745.16 110.14 o 11 15 0 124.66 31.89 86.87 o 12 15 0 2650.55 2651.57 123.44 o 0 16 0 66047.71 67921.80 898.97 o 1 16 0 2756.70 3310.75 85.97 o 2 16 0 2748.24 2959.30 75.89 o 3 16 0 2527.47 2286.87 105.19 o 4 16 0 2316.07 2166.51 102.21 o 5 16 0 454.00 378.16 59.24 o 6 16 0 18.16 53.82 36.74 o 7 16 0 1368.17 1236.52 67.91 o 8 16 0 2888.77 2672.72 82.27 o 9 16 0 710.29 785.75 77.30 o 10 16 0 2206.27 2154.87 124.85 o 11 16 0 489.19 631.35 141.49 o 1 17 0 2781.26 2497.47 55.60 o 2 17 0 8601.15 8460.74 63.95 o 3 17 0 44337.53 43319.96 217.62 o 4 17 0 3177.37 3337.28 76.93 o 5 17 0 69.46 14.25 68.58 o 6 17 0 3959.13 4064.01 83.38 o 7 17 0 1123.20 985.07 85.77 o 8 17 0 181.09 48.06 83.77 o 9 17 0 1727.59 1515.48 122.01 o 10 17 0 69.94 12.11 102.81 o 11 17 0 503.69 579.21 127.39 o 0 18 0 15612.75 14996.51 167.89 o 1 18 0 655.74 686.33 44.33 o 2 18 0 274.11 391.63 34.94 o 3 18 0 1504.94 1964.38 83.50 o 4 18 0 8175.53 8651.82 113.37 o 5 18 0 2112.79 2197.96 70.02 o 6 18 0 4662.84 5177.77 110.12 o 7 18 0 1115.93 1199.85 69.70 o 8 18 0 106.37 2.59 33.75 o 9 18 0 301.10 434.81 96.62 o 10 18 0 3977.66 4248.42 144.46 o 11 18 0 6024.11 5845.41 161.59 o 1 19 0 437.84 380.24 68.15 o 2 19 0 845.45 727.31 45.83 o 3 19 0 13088.56 13147.66 82.09 o 4 19 0 3203.88 3023.69 72.42 o 5 19 0 2123.77 2122.48 71.58 o 6 19 0 113.53 126.01 64.67 o 7 19 0 759.48 609.61 70.58 o 8 19 0 5.32 0.00 53.37 o 9 19 0 8914.17 8917.45 166.14 o 10 19 0 231.73 248.65 109.11 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809.50 161.38 o 10 22 0 72.94 129.49 162.03 o 1 23 0 3510.91 4088.73 84.11 o 2 23 0 2.50 43.80 24.27 o 3 23 0 1873.54 1484.32 67.82 o 4 23 0 5590.93 5520.26 95.16 o 5 23 0 4004.32 3844.01 104.55 o 6 23 0 1044.45 1164.55 92.11 o 7 23 0 702.80 597.23 115.01 o 8 23 0 267.45 348.79 162.68 o 9 23 0 4125.21 3847.06 214.74 o 10 23 0 1.63 0.00 27.33 o 0 24 0 3443.02 3731.88 123.64 o 1 24 0 7991.12 8353.46 110.21 o 2 24 0 3135.64 2947.66 80.03 o 3 24 0 4636.56 5217.24 106.64 o 4 24 0 2006.57 1850.36 95.98 o 5 24 0 59.41 2.87 60.51 o 6 24 0 5951.24 5655.76 128.75 o 7 24 0 2009.86 1578.65 167.24 o 8 24 0 693.87 707.98 164.63 o 9 24 0 292.10 430.78 177.00 o 10 24 0 634.19 618.18 203.02 o 1 25 0 636.81 1111.73 65.78 o 2 25 0 302.96 398.24 108.02 o 3 25 0 24844.58 25883.55 463.64 o 4 25 0 152.38 154.80 94.02 o 5 25 0 383.50 351.77 98.46 o 6 25 0 3835.28 3798.91 184.15 o 7 25 0 162.39 177.65 177.00 o 8 25 0 2235.35 2091.42 190.66 o 9 25 0 924.62 959.16 178.30 o 0 26 0 4150.48 4717.07 140.56 o 1 26 0 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187.18 80.90 o 0 15 13 396.12 456.51 74.93 o 1 15 13 423.05 631.70 82.09 o 2 15 13 1400.73 1470.35 83.88 o 3 15 13 7630.79 8254.80 161.89 o 4 15 13 998.40 819.57 131.05 o 5 15 13 1094.41 960.11 142.59 o -11 16 13 4937.72 5176.44 154.35 o -10 16 13 3283.49 3161.96 116.49 o -9 16 13 1081.24 1080.27 95.59 o -8 16 13 782.90 824.66 110.88 o -7 16 13 407.21 496.80 110.05 o -6 16 13 2997.79 2654.63 121.88 o -5 16 13 4446.98 4403.74 218.97 o -4 16 13 117.76 0.00 71.52 o -3 16 13 1276.37 1025.20 88.52 o -2 16 13 585.64 649.07 85.97 o -1 16 13 147.59 110.45 127.81 o 0 16 13 427.26 447.83 80.76 o 1 16 13 6134.77 6666.92 153.11 o 2 16 13 200.80 121.99 169.75 o 3 16 13 76.60 25.90 30.69 o 4 16 13 32.78 71.90 86.66 o 5 16 13 513.51 383.66 141.49 o -10 17 13 1089.39 1150.47 104.36 o -9 17 13 84.20 209.46 85.18 o -8 17 13 2278.60 2379.35 147.71 o -7 17 13 2054.73 2127.75 120.89 o -6 17 13 3918.85 3979.81 134.17 o -5 17 13 145.64 168.46 88.11 o -4 17 13 373.97 328.06 114.41 o -3 17 13 2162.31 2027.27 94.20 o -2 17 13 3315.54 2908.46 99.14 o -1 17 13 39.32 147.20 116.37 o 0 17 13 2278.01 2225.39 111.33 o 1 17 13 965.70 715.67 87.85 o 2 17 13 453.62 419.37 124.94 o 3 17 13 115.49 93.70 98.91 o 4 17 13 5512.26 5520.72 256.38 o 5 17 13 2872.14 2758.41 231.66 o -10 18 13 965.04 924.59 107.39 o -9 18 13 5646.30 5272.93 135.77 o -8 18 13 19.16 58.54 100.41 o -7 18 13 1364.06 1183.25 123.58 o -6 18 13 5828.24 6168.16 152.95 o -5 18 13 443.37 559.99 93.26 o -4 18 13 1830.37 1554.38 161.38 o -3 18 13 3034.43 3090.05 101.75 o -2 18 13 2469.48 2029.26 93.89 o -1 18 13 3540.89 3409.32 103.64 o 0 18 13 533.85 502.14 81.65 o 1 18 13 1172.79 841.60 86.51 o 2 18 13 1914.88 2133.95 124.44 o 3 18 13 100.85 167.24 149.67 o 4 18 13 2618.10 2316.57 221.25 o 5 18 13 382.27 213.44 229.70 o -10 19 13 151.93 234.14 154.20 o -9 19 13 87.68 171.29 83.47 o -8 19 13 786.14 816.92 112.75 o -7 19 13 1954.00 1692.71 145.44 o -6 19 13 22.53 0.00 139.68 o -5 19 13 4179.37 4273.94 136.57 o -4 19 13 1012.90 523.33 106.52 o -3 19 13 428.73 467.26 116.54 o -2 19 13 15111.92 14260.27 161.12 o -1 19 13 2494.45 2407.78 99.85 o 0 19 13 3371.17 3372.05 102.67 o 1 19 13 2097.11 1979.34 90.65 o 2 19 13 1693.12 1829.53 127.55 o 3 19 13 5874.16 5857.79 257.69 o 4 19 13 2532.62 2781.18 221.90 o -9 20 13 1655.07 1626.74 261.26 o -8 20 13 1220.45 1325.78 124.89 o -7 20 13 311.28 244.59 132.32 o -6 20 13 146.19 110.42 231.56 o -5 20 13 578.33 560.08 107.56 o -4 20 13 636.26 546.76 104.81 o -3 20 13 697.49 841.66 98.68 o -2 20 13 275.89 201.03 108.18 o -1 20 13 442.58 334.19 84.48 o 0 20 13 4829.37 4799.24 110.07 o 1 20 13 2972.26 2764.57 140.57 o 2 20 13 191.60 130.79 305.84 o 3 20 13 84.95 162.03 234.26 o 4 20 13 255.83 599.96 186.11 o -9 21 13 490.14 585.95 124.44 o -8 21 13 3250.69 3528.55 148.52 o -7 21 13 0.97 0.00 149.54 o -6 21 13 283.18 208.14 140.56 o -5 21 13 413.95 425.33 105.69 o -4 21 13 79.68 123.75 106.72 o -3 21 13 1947.50 1989.39 115.78 o -2 21 13 485.63 645.98 88.79 o -1 21 13 65.07 29.70 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1295.73 80.37 o -7 12 14 484.82 517.65 82.52 o -6 12 14 12351.31 12191.26 295.75 o -5 12 14 2846.53 2881.85 125.71 o -4 12 14 3948.99 3741.79 1792.41 o -3 12 14 11410.58 11413.47 372.54 o -2 12 14 10943.03 10161.41 186.56 o -1 12 14 2281.69 2005.74 121.00 o 0 12 14 652.75 513.69 91.45 o 1 12 14 87.10 137.64 72.80 o 2 12 14 3295.23 2699.62 152.92 o 3 12 14 551.68 639.81 120.58 o 4 12 14 27.80 23.93 112.52 o 5 12 14 155.69 101.42 88.07 o -11 13 14 46.30 19.26 78.58 o -10 13 14 1251.55 1123.22 103.32 o -9 13 14 3485.65 3498.16 107.56 o -8 13 14 365.19 404.43 85.97 o -7 13 14 286.79 407.77 78.63 o -6 13 14 844.28 724.15 105.84 o -5 13 14 548.33 520.34 104.38 o -4 13 14 141.99 121.55 136.38 o -3 13 14 115.46 211.34 72.58 o -2 13 14 470.29 642.79 82.33 o -1 13 14 1120.89 992.69 80.30 o 0 13 14 1087.19 1133.38 88.80 o 1 13 14 1635.31 1675.71 104.24 o 2 13 14 451.02 170.49 385.88 o 3 13 14 1153.87 963.24 117.65 o 4 13 14 4458.14 4947.17 178.62 o 5 13 14 17.81 27.61 57.24 o -11 14 14 21.83 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