#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/72/2007228.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_2007228_Fobs loop_ _publ_author_name 'Xu, X.' 'Allen, C. S.' 'Chuang, C.-L.' 'Canary, J. W.' _publ_section_title ; A Tetrahedral Zinc(II) Complex of Tris(2-pyridylethyl)amine ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 600 _journal_page_last 601 _journal_volume 54 _journal_year 1998 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 1224.00 _[local]_cod_data_source_file fr1069sup2.hkl _[local]_cod_data_source_block acta01 #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Zn(TEPA)](ClO4)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.62 _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 0 0 3589.52 4127.49 125.32 o 2 0 0 1365.52 797.62 28.26 o 3 0 0 14605.34 18441.95 558.00 o 4 0 0 2977.84 3434.04 109.57 o 5 0 0 761.06 752.34 32.13 o 6 0 0 23.42 23.26 8.14 o 7 0 0 4901.21 4944.01 161.12 o 8 0 0 4544.70 4373.64 146.62 o 9 0 0 826.06 954.44 48.90 o 10 0 0 235.50 278.67 23.18 o 11 0 0 288.28 358.87 34.46 o 12 0 0 345.26 317.10 24.96 o 13 0 0 602.23 661.32 43.28 o 14 0 0 116.64 133.14 15.82 o 1 1 0 353.33 474.26 17.55 o 2 1 0 3921.95 4646.36 142.74 o 3 1 0 1242.25 1441.26 47.76 o 4 1 0 11695.86 13383.69 407.77 o 5 1 0 1306.00 1390.96 49.62 o 6 1 0 1604.08 1312.03 49.75 o 7 1 0 242.46 261.41 20.51 o 8 1 0 1066.84 907.00 43.40 o 9 1 0 77.22 55.65 12.81 o 10 1 0 2.12 -58.39 25.05 o 11 1 0 462.59 463.26 38.66 o 12 1 0 0.44 11.29 27.80 o 13 1 0 37.11 24.87 15.26 o 14 1 0 72.73 -13.09 25.66 o 0 2 0 15722.13 13528.50 408.63 o 1 2 0 594.78 753.98 26.01 o 2 2 0 27128.66 26448.54 797.96 o 3 2 0 26808.74 27313.79 825.18 o 4 2 0 3235.08 3591.77 114.34 o 5 2 0 15283.74 16085.59 491.12 o 6 2 0 31.35 36.86 7.77 o 7 2 0 281.78 303.36 22.51 o 8 2 0 961.24 926.09 44.18 o 9 2 0 1327.86 1335.86 58.41 o 10 2 0 1643.37 1604.01 69.61 o 11 2 0 2.37 -29.25 25.97 o 12 2 0 114.73 158.29 17.29 o 13 2 0 50.68 26.12 15.75 o 14 2 0 119.31 86.94 15.75 o 1 3 0 20553.91 20065.33 606.44 o 2 3 0 11385.03 11287.83 343.65 o 3 3 0 7609.06 8074.92 248.42 o 4 3 0 1478.93 1531.33 53.45 o 5 3 0 76.25 55.33 6.73 o 6 3 0 439.84 474.75 26.06 o 7 3 0 190.45 177.37 15.16 o 8 3 0 415.39 373.16 26.29 o 9 3 0 2074.02 1978.83 79.17 o 10 3 0 395.26 365.49 34.00 o 11 3 0 312.44 237.05 24.16 o 12 3 0 397.53 379.75 36.79 o 13 3 0 120.26 137.37 16.61 o 14 3 0 124.29 103.11 15.07 o 0 4 0 9.74 48.03 5.47 o 1 4 0 20606.61 18438.09 558.98 o 2 4 0 9557.74 9741.14 298.50 o 3 4 0 1942.19 2264.92 75.11 o 4 4 0 571.88 541.59 26.01 o 5 4 0 9475.93 9140.51 284.88 o 6 4 0 233.90 298.28 21.98 o 7 4 0 3349.23 3777.13 128.14 o 8 4 0 677.48 714.42 38.59 o 9 4 0 24.11 6.47 23.64 o 10 4 0 350.37 357.71 31.53 o 11 4 0 598.94 632.52 43.83 o 12 4 0 536.89 547.57 38.67 o 13 4 0 229.73 234.79 21.03 o 14 4 0 65.14 -16.99 25.94 o 1 5 0 2260.49 1945.83 65.34 o 2 5 0 568.86 692.95 28.53 o 3 5 0 1690.83 2111.12 71.92 o 4 5 0 1585.82 1431.03 53.00 o 5 5 0 400.50 418.54 25.37 o 6 5 0 2567.85 2633.27 92.95 o 7 5 0 1497.97 1407.39 58.40 o 8 5 0 1703.89 1656.66 67.39 o 9 5 0 934.29 860.93 49.46 o 10 5 0 0.62 11.89 14.69 o 11 5 0 282.12 232.61 20.85 o 12 5 0 83.07 92.99 15.84 o 13 5 0 241.32 215.45 20.94 o 0 6 0 4637.39 4374.84 139.89 o 1 6 0 122.71 121.93 12.73 o 2 6 0 3854.93 3766.97 122.36 o 3 6 0 1202.34 1380.53 51.92 o 4 6 0 1.90 -5.63 14.45 o 5 6 0 1586.41 1588.25 61.13 o 6 6 0 88.27 58.67 11.15 o 7 6 0 2275.92 2241.77 84.07 o 8 6 0 710.14 527.66 37.26 o 9 6 0 0.38 17.87 13.70 o 10 6 0 296.20 371.59 33.80 o 11 6 0 263.11 309.02 24.30 o 12 6 0 64.31 80.86 15.51 o 13 6 0 35.18 18.84 13.79 o 1 7 0 4201.81 3826.98 125.79 o 2 7 0 729.61 757.77 34.64 o 3 7 0 468.48 412.48 24.67 o 4 7 0 1395.66 1114.80 47.83 o 5 7 0 376.47 264.98 18.56 o 6 7 0 833.59 792.16 41.47 o 7 7 0 1177.78 1052.18 50.36 o 8 7 0 792.44 925.68 47.80 o 9 7 0 1304.33 1391.63 63.23 o 10 7 0 6.41 -4.58 19.14 o 11 7 0 274.43 309.23 23.25 o 12 7 0 186.10 215.66 20.53 o 0 8 0 2972.85 2767.64 96.10 o 1 8 0 1082.34 1062.71 44.43 o 2 8 0 2.02 -2.99 15.46 o 3 8 0 2521.65 2675.08 94.08 o 4 8 0 33.91 50.14 10.52 o 5 8 0 1195.18 1176.36 51.72 o 6 8 0 2.71 -0.45 13.16 o 7 8 0 91.76 93.13 14.56 o 8 8 0 481.43 588.27 38.50 o 9 8 0 47.44 4.69 19.92 o 10 8 0 3.52 7.74 26.92 o 11 8 0 0.85 30.52 13.68 o 12 8 0 38.37 57.03 12.91 o 1 9 0 601.06 587.87 32.41 o 2 9 0 646.59 679.26 35.90 o 3 9 0 1196.32 1137.65 51.53 o 4 9 0 1096.18 1013.27 47.79 o 5 9 0 143.85 120.68 15.25 o 6 9 0 653.41 697.18 42.36 o 7 9 0 220.28 304.24 30.64 o 8 9 0 126.41 144.10 16.27 o 9 9 0 167.08 197.45 17.30 o 10 9 0 0.53 -41.58 25.82 o 11 9 0 395.56 497.71 34.87 o 0 10 0 863.72 774.18 41.77 o 1 10 0 77.38 -25.64 21.99 o 2 10 0 401.65 345.18 31.22 o 3 10 0 112.60 95.93 13.82 o 4 10 0 26.21 25.54 12.89 o 5 10 0 424.31 394.16 32.77 o 6 10 0 2.24 -24.03 14.39 o 7 10 0 26.25 75.69 13.82 o 8 10 0 115.01 99.99 14.95 o 9 10 0 82.83 109.06 15.92 o 10 10 0 5.89 7.25 22.76 o 11 10 0 0.15 1.21 20.99 o 1 11 0 260.45 290.88 27.23 o 2 11 0 930.35 869.77 45.85 o 3 11 0 604.11 721.54 40.83 o 4 11 0 3.36 -12.77 23.32 o 5 11 0 6.98 -19.99 22.35 o 6 11 0 1072.29 1119.57 55.22 o 7 11 0 221.41 210.49 18.34 o 8 11 0 153.05 159.16 18.48 o 9 11 0 67.37 52.64 15.12 o 10 11 0 12.37 9.63 22.59 o 0 12 0 39.22 62.21 12.74 o 1 12 0 26.89 16.80 12.90 o 2 12 0 21.20 7.04 13.03 o 3 12 0 94.16 100.55 15.04 o 4 12 0 30.55 19.98 13.56 o 5 12 0 75.77 77.77 14.73 o 6 12 0 19.00 25.43 13.53 o 7 12 0 4.42 21.75 13.07 o 8 12 0 10.06 -77.97 25.53 < 9 12 0 4.09 -39.00 21.93 o 1 13 0 55.54 39.29 14.35 o 2 13 0 265.41 288.96 21.69 o 3 13 0 215.79 203.32 17.44 o 4 13 0 109.19 126.52 15.74 o 5 13 0 5.65 -39.49 26.09 o 6 13 0 454.51 559.80 37.11 o 7 13 0 77.59 84.65 12.90 o 8 13 0 71.19 122.51 13.87 o 0 14 0 57.85 120.12 18.38 o 1 14 0 66.30 84.84 18.75 o 2 14 0 3.29 -11.45 20.08 o 3 14 0 127.42 141.33 14.90 o 4 14 0 7.98 33.45 11.51 o 5 14 0 211.46 242.36 20.15 o 6 14 0 1.39 23.32 10.41 o 1 15 0 84.36 235.19 20.94 o 2 15 0 41.91 1.48 14.55 o 3 15 0 22.50 -12.33 22.40 o 4 15 0 139.25 153.19 14.64 o -14 1 1 826.05 781.57 43.13 o -13 1 1 25.34 51.70 15.20 o -12 1 1 2.95 -1.49 18.24 o -11 1 1 1192.16 1310.58 59.97 o -10 1 1 703.99 671.00 39.74 o -9 1 1 603.08 569.35 35.15 o -8 1 1 160.14 114.07 11.21 o -7 1 1 180.70 190.12 14.02 o -6 1 1 11467.30 12686.59 390.67 o -5 1 1 2124.34 3097.03 100.27 o -4 1 1 53.53 -12.90 7.47 o -3 1 1 29506.73 30079.12 907.26 o -2 1 1 9464.01 10511.45 318.68 o -1 1 1 17433.51 17381.20 523.96 o 0 1 1 2303.66 1633.83 51.95 o 1 1 1 22650.05 22006.06 663.39 o 2 1 1 578.55 314.70 14.26 o 3 1 1 22764.11 25060.30 757.54 o 4 1 1 11.28 -18.42 9.79 o 5 1 1 15.66 -1.42 10.94 o 6 1 1 15107.54 14982.41 460.73 o 7 1 1 1174.68 1089.07 46.31 o 8 1 1 1118.06 1258.50 53.06 o 9 1 1 969.72 1164.84 52.96 o 10 1 1 25.50 9.39 26.69 o 11 1 1 1677.06 1684.12 74.54 o 12 1 1 6.60 3.95 25.26 o 13 1 1 81.35 139.94 15.58 o 14 1 1 496.95 450.15 32.98 o -14 2 1 181.75 185.84 19.34 o -13 2 1 402.52 402.25 36.81 o -12 2 1 512.51 521.85 38.03 o -11 2 1 228.10 228.68 22.78 o -10 2 1 6.39 38.15 13.97 o -9 2 1 75.74 68.34 12.34 o -8 2 1 289.91 328.03 27.83 o -7 2 1 247.83 355.60 24.71 o -6 2 1 540.19 648.88 30.77 o -5 2 1 223.72 258.49 16.40 o -4 2 1 8188.85 9093.19 279.20 o -3 2 1 26908.39 27683.42 835.90 o -2 2 1 129.82 125.76 8.24 o -1 2 1 2180.98 2724.58 85.13 o 0 2 1 5436.87 5559.43 170.02 o 1 2 1 7127.68 8265.62 251.97 o 2 2 1 10912.16 12814.36 389.17 o 3 2 1 2266.83 2800.55 89.72 o 4 2 1 4369.37 4515.46 142.60 o 5 2 1 49.92 38.83 6.97 o 6 2 1 873.39 766.73 35.34 o 7 2 1 1091.69 1123.01 47.43 o 8 2 1 105.89 152.69 14.56 o 9 2 1 1039.10 1129.37 52.41 o 10 2 1 4.04 -8.10 23.97 o 11 2 1 58.31 -2.45 16.47 o 12 2 1 167.97 106.89 17.41 o 13 2 1 0.25 -12.91 25.55 o 14 2 1 115.13 139.09 15.10 o -14 3 1 201.67 190.85 17.18 o -13 3 1 225.07 218.96 18.68 o -12 3 1 601.87 459.49 42.81 o -11 3 1 678.44 726.94 43.10 o -10 3 1 688.60 697.48 41.55 o -9 3 1 336.87 365.18 29.75 o -8 3 1 2747.67 2743.96 98.35 o -7 3 1 6251.44 5782.21 187.19 o -6 3 1 5430.13 5140.79 165.54 o -5 3 1 39.47 39.38 5.97 o -4 3 1 1697.97 1570.21 54.41 o -3 3 1 7706.70 7903.78 242.93 o -2 3 1 2513.17 3280.00 103.14 o -1 3 1 2397.35 1749.31 56.90 o 0 3 1 1688.03 2169.43 69.53 o 1 3 1 8515.39 8703.01 265.99 o 2 3 1 10477.47 11615.53 354.09 o 3 3 1 5.41 30.41 5.11 o 4 3 1 7001.05 7098.39 220.90 o 5 3 1 1014.35 972.53 39.34 o 6 3 1 7482.79 8170.28 257.51 o 7 3 1 953.33 938.71 42.49 o 8 3 1 3288.70 3165.92 111.07 o 9 3 1 157.67 171.24 16.06 o 10 3 1 107.51 134.90 16.42 o 11 3 1 265.45 249.25 22.95 o 12 3 1 55.70 75.03 15.49 o 13 3 1 543.15 465.37 40.33 o -14 4 1 25.92 42.92 12.08 o -13 4 1 25.28 -10.81 28.11 o -12 4 1 264.77 345.56 32.90 o -11 4 1 0.35 -14.22 26.03 o -10 4 1 572.44 575.06 41.65 o -9 4 1 663.53 793.58 41.22 o -8 4 1 2846.00 3045.11 107.51 o -7 4 1 71.82 57.21 10.20 o -6 4 1 1801.97 1916.57 70.06 o -5 4 1 3447.35 2801.26 94.51 o -4 4 1 145.61 85.77 8.87 o -3 4 1 2346.96 2273.97 75.33 o -2 4 1 699.45 901.07 32.98 o -1 4 1 5764.66 5845.21 180.95 o 0 4 1 1795.61 1547.12 52.17 o 1 4 1 752.39 863.12 31.86 o 2 4 1 31.25 31.06 5.51 o 3 4 1 5070.78 5417.88 170.20 o 4 4 1 1179.77 1524.54 54.97 o 5 4 1 1312.56 1258.21 48.94 o 6 4 1 248.07 229.95 22.37 o 7 4 1 1524.72 1545.59 61.78 o 8 4 1 785.69 796.74 41.23 o 9 4 1 658.17 670.42 40.93 o 10 4 1 38.01 35.09 14.69 o 11 4 1 139.98 120.11 16.60 o 12 4 1 354.68 279.91 27.18 o 13 4 1 2.30 4.11 17.43 o -13 5 1 744.73 760.45 43.53 o -12 5 1 402.44 426.92 36.20 o -11 5 1 365.75 358.62 31.87 o -10 5 1 2.69 9.09 24.99 o -9 5 1 2155.71 2146.43 84.44 o -8 5 1 742.12 797.11 41.65 o -7 5 1 611.00 418.88 29.66 o -6 5 1 26.92 24.40 9.66 o -5 5 1 5946.59 5798.58 185.81 o -4 5 1 743.60 680.24 30.47 o -3 5 1 781.80 1001.10 38.32 o -2 5 1 10505.05 10126.81 311.36 o -1 5 1 11785.79 10270.01 315.40 o 0 5 1 3434.69 3256.67 104.65 o 1 5 1 80.57 136.77 12.41 o 2 5 1 3013.98 3982.90 127.47 o 3 5 1 656.68 556.54 26.33 o 4 5 1 5651.61 5140.36 165.19 o 5 5 1 3929.62 4781.88 155.85 o 6 5 1 625.93 723.05 35.38 o 7 5 1 476.53 538.55 31.96 o 8 5 1 1288.08 1291.90 57.75 o 9 5 1 198.19 204.32 20.09 o 10 5 1 89.27 87.73 16.38 o 11 5 1 165.77 181.79 18.95 o 12 5 1 274.11 282.06 22.93 o 13 5 1 364.01 337.13 25.45 o -13 6 1 39.49 10.47 23.64 o -12 6 1 587.37 539.53 38.13 o -11 6 1 112.66 104.74 16.93 o -10 6 1 371.42 432.44 36.66 o -9 6 1 1316.15 1381.17 61.74 o -8 6 1 1694.89 1735.06 70.89 o -7 6 1 3085.85 3240.38 113.85 o -6 6 1 68.25 102.73 11.12 o -5 6 1 3282.27 3013.49 103.53 o -4 6 1 4444.57 4702.28 152.70 o -3 6 1 3161.63 2953.72 98.73 o -2 6 1 2547.40 2223.85 76.12 o -1 6 1 2251.91 2018.13 69.24 o 0 6 1 46.35 28.26 5.75 o 1 6 1 1103.08 1192.84 44.82 o 2 6 1 10540.03 10139.10 314.41 o 3 6 1 77.90 108.45 11.23 o 4 6 1 99.86 125.04 11.78 o 5 6 1 2340.61 2205.37 80.13 o 6 6 1 45.70 70.16 10.99 o 7 6 1 1263.26 1088.88 49.84 o 8 6 1 25.68 -29.01 22.18 o 9 6 1 56.14 32.36 15.98 o 10 6 1 1276.31 1349.54 64.99 o 11 6 1 60.13 41.06 16.81 o 12 6 1 208.76 236.62 22.67 o 13 6 1 11.09 31.41 12.85 o -13 7 1 5.87 6.80 12.55 o -12 7 1 7.59 16.86 14.80 o -11 7 1 496.61 506.51 39.13 o -10 7 1 0.81 38.29 13.53 o -9 7 1 395.91 312.13 24.79 o -8 7 1 97.07 103.80 13.53 o -7 7 1 329.93 373.13 31.56 o -6 7 1 351.49 365.46 28.13 o -5 7 1 162.11 208.24 15.92 o -4 7 1 1.84 27.37 8.84 o -3 7 1 1774.58 1624.54 60.86 o -2 7 1 666.09 669.67 32.36 o -1 7 1 34.34 24.26 7.88 o 0 7 1 1515.05 1424.61 53.49 o 1 7 1 3307.65 3311.73 110.82 o 2 7 1 3457.49 3393.53 113.89 o 3 7 1 11.99 25.85 8.72 o 4 7 1 35.05 55.12 9.05 o 5 7 1 1.15 -11.78 17.05 o 6 7 1 1749.85 1671.09 68.05 o 7 7 1 30.67 -3.31 23.99 o 8 7 1 1527.21 1627.72 70.36 o 9 7 1 187.71 219.03 22.62 o 10 7 1 14.72 22.04 15.40 o 11 7 1 15.04 -15.32 26.97 o 12 7 1 0.88 -51.78 24.22 o -12 8 1 121.14 174.75 18.17 o -11 8 1 12.23 -17.82 25.56 o -10 8 1 385.96 436.98 36.09 o -9 8 1 55.69 88.24 13.94 o -8 8 1 44.27 -41.30 26.04 o -7 8 1 1847.25 1712.82 71.10 o -6 8 1 1392.07 1554.83 65.45 o -5 8 1 5725.45 5984.94 196.75 o -4 8 1 150.48 147.58 14.39 o -3 8 1 863.95 848.53 39.09 o -2 8 1 765.27 666.95 33.67 o -1 8 1 806.23 709.16 35.22 o 0 8 1 2614.35 2553.36 90.31 o 1 8 1 2.03 -6.95 14.77 o 2 8 1 5616.19 5192.99 169.80 o 3 8 1 2.05 -13.98 16.29 o 4 8 1 128.10 95.45 12.02 o 5 8 1 338.19 250.50 25.08 o 6 8 1 0.28 6.54 15.26 o 7 8 1 1939.52 2160.77 85.06 o 8 8 1 830.84 914.08 51.46 o 9 8 1 168.72 205.45 18.29 o 10 8 1 156.15 188.86 17.56 o 11 8 1 488.72 454.21 35.40 o 12 8 1 208.51 208.60 20.37 o -12 9 1 103.17 93.42 14.32 o -11 9 1 44.46 -33.91 28.47 o -10 9 1 263.83 337.43 31.72 o -9 9 1 19.44 -13.66 24.90 o -8 9 1 226.26 330.33 31.25 o -7 9 1 3.73 5.73 13.65 o -6 9 1 790.76 689.50 40.61 o -5 9 1 915.72 896.36 46.04 o -4 9 1 527.51 452.12 34.13 o -3 9 1 6.67 -5.82 17.82 o -2 9 1 336.02 344.85 26.06 o -1 9 1 626.77 746.65 38.44 o 0 9 1 796.48 917.57 41.57 o 1 9 1 21.64 64.97 10.03 o 2 9 1 15.32 6.23 16.30 o 3 9 1 1670.78 1634.02 68.03 o 4 9 1 1.06 20.85 10.97 o 5 9 1 358.17 369.44 31.98 o 6 9 1 952.77 906.19 48.03 o 7 9 1 107.05 128.06 16.16 o 8 9 1 42.11 -18.20 27.63 o 9 9 1 24.15 47.30 14.37 o 10 9 1 213.04 153.73 16.95 o 11 9 1 102.30 112.85 14.09 o -11 10 1 0.05 -5.26 23.86 o -10 10 1 92.82 136.89 15.38 o -9 10 1 114.87 124.73 15.83 o -8 10 1 1176.91 1181.70 57.70 o -7 10 1 505.49 576.36 42.80 o -6 10 1 37.06 5.87 25.38 o -5 10 1 723.98 789.02 43.60 o -4 10 1 21.85 17.68 12.06 o -3 10 1 1800.12 1902.95 75.59 o -2 10 1 593.07 619.64 37.35 o -1 10 1 137.61 143.27 14.30 o 0 10 1 3670.39 3252.86 115.54 o 1 10 1 77.01 49.57 12.35 o 2 10 1 302.47 310.73 28.04 o 3 10 1 281.43 275.49 28.00 o 4 10 1 811.52 807.07 46.79 o 5 10 1 525.52 721.55 42.10 o 6 10 1 104.33 82.99 14.42 o 7 10 1 3.76 -18.80 28.28 o 8 10 1 275.28 260.34 24.10 o 9 10 1 38.09 72.94 14.57 o 10 10 1 215.42 249.24 20.95 o -10 11 1 10.82 30.46 12.11 o -9 11 1 6.56 -40.54 25.23 o -8 11 1 13.54 -5.70 14.56 o -7 11 1 8.04 -25.30 25.91 o -6 11 1 196.64 209.45 18.04 o -5 11 1 69.71 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