#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/69/2226967.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_2226967_Fobs loop_ _publ_author_name 'Kim, Young-Inn' 'Yun, Sun-Young' 'Lee, Taewoo' 'Kang, Sung Kwon' _publ_section_title ; Diacetato(N,N-diethylethylenediamine)zinc(II) ; _journal_coeditor_code JH2180 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m940 _journal_volume 66 _journal_year 2010 _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 94.617 _cell_angle_gamma 90.000 _cell_length_a 7.5495 _cell_length_b 13.3244 _cell_length_c 27.5543 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.7496 _[local]_cod_data_source_file jh2180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Zn(en)(AcO)2] in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.68 _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 3433.99 2908.95 41.64 o 4 0 0 30.99 13.87 8.60 o 6 0 0 295.93 285.69 31.65 o 8 0 0 317.05 279.49 27.66 o 10 0 0 629.12 693.98 60.34 o 1 1 0 14521.37 15118.58 141.41 o 2 1 0 84.47 218.28 6.78 o 3 1 0 13471.20 13638.21 125.06 o 4 1 0 1261.89 1292.37 23.30 o 5 1 0 1653.50 1688.17 29.77 o 6 1 0 491.97 568.86 19.83 o 7 1 0 412.56 440.29 25.80 o 8 1 0 460.04 491.45 22.97 o 9 1 0 56.69 32.40 21.81 o 10 1 0 61.50 37.77 28.61 o 0 2 0 91772.75 94787.30 1369.09 o 1 2 0 5729.25 5993.25 62.54 o 2 2 0 49900.54 52210.14 551.84 o 3 2 0 17.58 -5.43 5.43 o 4 2 0 22.67 14.97 6.18 o 5 2 0 235.07 261.29 12.89 o 6 2 0 59.51 23.62 9.85 o 7 2 0 188.56 200.32 17.04 o 8 2 0 173.44 221.56 19.71 o 9 2 0 3.01 44.93 22.49 o 1 3 0 8206.50 8514.59 89.53 o 2 3 0 4041.75 4505.00 45.03 o 3 3 0 94.24 127.52 8.98 o 4 3 0 4403.51 4352.55 51.97 o 5 3 0 93.10 142.85 10.91 o 6 3 0 87.29 91.48 12.39 o 7 3 0 165.81 103.97 14.32 o 8 3 0 1440.09 1410.38 47.95 o 9 3 0 195.44 241.37 29.22 o 0 4 0 64.71 77.65 7.67 o 1 4 0 1332.76 1207.88 18.82 o 2 4 0 7897.92 8815.05 100.24 o 3 4 0 2817.99 2688.04 31.47 o 4 4 0 252.94 221.73 12.08 o 5 4 0 1307.92 1263.28 28.91 o 6 4 0 2967.65 2720.44 45.60 o 7 4 0 90.96 86.30 14.95 o 8 4 0 634.81 677.85 44.40 o 9 4 0 83.28 53.15 27.19 o 1 5 0 147.56 181.42 7.88 o 2 5 0 3938.73 4428.75 67.54 o 3 5 0 5223.73 4787.93 57.65 o 4 5 0 8294.19 7934.53 84.15 o 5 5 0 1.62 21.35 10.94 o 6 5 0 690.13 717.88 35.55 o 7 5 0 1163.65 1201.54 41.88 o 8 5 0 959.41 868.74 43.45 o 9 5 0 368.53 371.02 35.62 o 0 6 0 1.29 97.70 17.84 o 1 6 0 46.72 32.38 7.26 o 2 6 0 262.34 285.59 15.60 o 3 6 0 181.76 276.04 11.37 o 4 6 0 8743.99 8483.54 117.57 o 5 6 0 12.04 76.16 9.65 o 6 6 0 3448.83 3377.89 65.75 o 7 6 0 137.82 113.45 21.05 o 8 6 0 1779.29 1602.21 55.89 o 9 6 0 2.75 52.96 24.18 o 1 7 0 2364.24 2072.63 33.12 o 2 7 0 974.39 1117.22 25.10 o 3 7 0 1156.85 1010.86 25.31 o 4 7 0 735.18 804.94 26.66 o 5 7 0 810.54 826.34 38.14 o 6 7 0 9.19 0.25 14.17 o 7 7 0 1991.95 1886.95 51.57 o 8 7 0 6.06 9.36 17.42 o 9 7 0 972.12 917.55 41.40 o 0 8 0 391.30 295.68 23.35 o 1 8 0 138.44 191.68 10.61 o 2 8 0 1273.25 1278.76 28.52 o 3 8 0 2627.03 2747.77 55.89 o 4 8 0 5757.53 5477.01 119.47 o 5 8 0 1556.86 1622.76 38.42 o 6 8 0 7647.80 7273.70 145.06 o 7 8 0 16.56 -3.68 23.12 o 8 8 0 1139.10 1156.98 63.78 o 1 9 0 2178.13 2254.65 42.30 o 2 9 0 48.94 54.60 12.60 o 3 9 0 210.84 208.17 22.83 o 4 9 0 112.54 119.48 23.12 o 5 9 0 46.22 78.99 18.69 o 6 9 0 91.18 136.35 51.39 o 7 9 0 374.94 345.21 31.49 o 8 9 0 334.51 402.42 63.65 o 0 10 0 77.11 62.30 18.01 o 1 10 0 111.98 79.96 11.15 o 2 10 0 882.34 994.00 40.82 o 3 10 0 3117.92 2881.05 75.64 o 4 10 0 1967.39 1858.61 64.18 o 5 10 0 1389.56 1327.27 58.60 o 6 10 0 3907.98 4055.87 195.03 o 7 10 0 1004.05 871.82 98.39 o 8 10 0 1008.99 1194.00 121.60 o 1 11 0 44.62 54.47 22.74 o 2 11 0 2376.27 2025.40 61.54 o 3 11 0 23.25 22.77 17.15 o 4 11 0 931.41 941.14 40.04 o 5 11 0 91.42 87.81 26.40 o 6 11 0 117.61 55.10 46.50 o 7 11 0 162.20 242.33 70.95 o 0 12 0 2333.86 2592.53 126.28 o 1 12 0 480.74 466.55 31.88 o 2 12 0 669.63 678.17 48.43 o 3 12 0 955.77 840.00 89.22 o 4 12 0 1137.82 1144.96 55.69 o 5 12 0 1003.26 1076.65 81.17 o 6 12 0 608.80 553.93 62.04 o 7 12 0 531.35 511.53 90.66 o 1 13 0 771.80 820.49 54.86 o 2 13 0 793.06 758.53 42.32 o 3 13 0 903.77 989.51 50.40 o 4 13 0 324.33 418.80 40.05 o 5 13 0 378.84 360.22 52.76 o 6 13 0 53.44 126.54 45.32 o 0 14 0 3743.30 3453.25 165.40 o 1 14 0 2.74 -16.24 25.62 o 2 14 0 2498.32 2642.89 100.91 o 3 14 0 22.46 70.07 48.17 o 4 14 0 90.29 -0.31 31.12 o 5 14 0 680.94 544.21 108.83 o 6 14 0 1.67 -28.42 61.46 o 1 15 0 104.90 86.47 34.18 o 2 15 0 54.33 27.93 40.36 o 3 15 0 752.81 834.74 94.60 o 4 15 0 37.57 100.00 76.50 o 5 15 0 473.31 424.12 61.00 o 0 16 0 2271.26 2364.79 142.92 o 1 16 0 397.96 340.32 49.21 o 2 16 0 1399.36 1229.91 113.14 o 3 16 0 99.76 142.77 63.50 o 4 16 0 193.64 194.26 64.74 o 1 17 0 66.68 43.91 59.71 o 2 17 0 22.76 8.18 50.36 o -9 0 1 594.10 607.31 52.92 o -7 0 1 2628.23 2522.92 62.40 o -5 0 1 314.70 412.25 21.71 o -3 0 1 3455.56 3640.88 59.75 o -1 0 1 77879.02 80542.88 1504.59 o 1 0 1 46704.53 47227.09 611.51 o 3 0 1 131.00 196.68 11.92 o 5 0 1 46.24 66.39 13.17 o 7 0 1 83.07 89.52 19.29 o 9 0 1 2592.73 2585.41 82.78 o -10 1 1 2.24 -25.60 25.60 o -9 1 1 168.44 218.99 32.97 o -8 1 1 906.70 997.58 30.22 o -7 1 1 18.66 36.11 11.78 o -6 1 1 9737.07 9858.59 109.28 o -5 1 1 1907.03 2089.46 33.73 o -4 1 1 31809.37 31468.43 356.11 o -3 1 1 871.59 761.07 14.53 o -2 1 1 6343.29 6404.12 57.76 o -1 1 1 772.00 909.91 11.92 o 0 1 1 426.16 446.82 14.97 o 1 1 1 7245.84 7681.94 69.38 o 2 1 1 51.51 104.23 6.16 o 3 1 1 20.48 0.64 4.56 o 4 1 1 90.03 74.48 8.19 o 5 1 1 2977.96 3038.45 43.06 o 6 1 1 427.32 465.97 18.95 o 7 1 1 150.12 130.70 14.66 o 8 1 1 763.03 743.05 26.75 o 9 1 1 40.87 65.42 23.49 o -9 2 1 68.28 59.99 23.63 o -8 2 1 259.69 301.89 23.06 o -7 2 1 789.87 732.79 24.01 o -6 2 1 102.19 85.78 11.34 o -5 2 1 938.15 872.13 21.14 o -4 2 1 3.68 3.08 5.24 o -3 2 1 27110.52 27658.48 258.48 o -2 2 1 10706.28 10935.91 100.11 o -1 2 1 22303.16 23549.42 217.56 o 0 2 1 15222.63 15455.44 145.28 o 1 2 1 3065.52 3376.16 35.42 o 2 2 1 1132.96 1396.80 21.12 o 3 2 1 2417.01 2563.46 30.75 o 4 2 1 267.56 235.40 10.74 o 5 2 1 623.36 673.83 18.92 o 6 2 1 477.26 496.42 18.70 o 7 2 1 463.61 473.79 21.69 o 8 2 1 86.24 65.79 15.66 o 9 2 1 1415.98 1321.82 51.31 o -9 3 1 535.66 514.44 35.50 o -8 3 1 681.49 800.79 41.38 o -7 3 1 173.87 201.89 18.13 o -6 3 1 4909.29 4674.63 70.99 o -5 3 1 7492.43 7155.99 86.58 o -4 3 1 7080.85 6848.26 79.85 o -3 3 1 123.30 70.18 5.86 o -2 3 1 5956.37 5758.44 59.36 o -1 3 1 10.67 4.17 3.60 o 0 3 1 339.91 383.43 8.92 o 1 3 1 21467.95 21043.13 185.04 o 2 3 1 4857.22 4965.89 46.41 o 3 3 1 4882.90 5065.55 58.71 o 4 3 1 339.00 454.23 13.80 o 5 3 1 1186.95 1426.00 41.45 o 6 3 1 1128.71 1014.62 39.76 o 7 3 1 1984.26 1840.39 39.64 o 8 3 1 526.53 506.87 29.11 o 9 3 1 94.20 99.82 24.68 o -9 4 1 292.79 247.48 32.47 o -8 4 1 484.60 383.48 33.02 o -7 4 1 272.80 281.96 30.78 o -6 4 1 555.18 574.70 23.53 o -5 4 1 9.79 15.72 7.98 o -4 4 1 2132.38 2104.69 31.45 o -3 4 1 4321.91 4682.33 49.02 o -2 4 1 10068.63 9564.60 100.09 o -1 4 1 1970.89 2811.88 38.04 o 0 4 1 536.29 826.14 13.21 o 1 4 1 18313.46 18389.73 187.33 o 2 4 1 978.15 942.20 15.29 o 3 4 1 5971.23 5505.40 61.60 o 4 4 1 300.69 242.18 9.87 o 5 4 1 1761.57 1964.27 34.51 o 6 4 1 34.18 57.17 11.53 o 7 4 1 2071.82 1963.03 48.23 o 8 4 1 17.59 48.31 22.47 o 9 4 1 528.72 435.24 68.32 o -9 5 1 88.61 75.48 26.41 o -8 5 1 960.55 982.30 45.65 o -7 5 1 89.04 106.71 18.89 o -6 5 1 886.30 933.51 27.24 o -5 5 1 3078.99 3179.31 66.41 o -4 5 1 2389.21 2209.94 29.93 o -3 5 1 5771.21 5425.14 51.65 o -2 5 1 5945.24 5257.80 81.83 o -1 5 1 1179.43 1359.20 21.70 o 0 5 1 976.53 901.28 15.12 o 1 5 1 3264.19 2596.59 31.27 o 2 5 1 14358.62 15428.73 157.10 o 3 5 1 3412.47 3474.86 41.98 o 4 5 1 3349.07 3628.79 42.26 o 5 5 1 232.18 168.01 12.71 o 6 5 1 539.30 494.12 20.97 o 7 5 1 2902.94 2823.92 58.94 o 8 5 1 15.04 12.36 30.22 o 9 5 1 356.58 266.03 55.15 o -9 6 1 863.05 996.15 48.47 o -8 6 1 176.42 214.50 26.86 o -7 6 1 1729.39 1647.42 66.10 o -6 6 1 112.13 156.18 15.58 o -5 6 1 697.65 882.09 22.07 o -4 6 1 1166.66 1218.76 22.60 o -3 6 1 93.37 94.20 5.95 o -2 6 1 1613.93 2003.62 39.91 o -1 6 1 1622.73 1360.43 24.55 o 0 6 1 3333.91 3248.95 41.46 o 1 6 1 7.14 75.78 6.45 o 2 6 1 1646.52 1603.77 29.70 o 3 6 1 21643.10 22113.13 211.27 o 4 6 1 12.37 30.80 7.91 o 5 6 1 7700.51 7809.98 99.67 o 6 6 1 296.37 327.91 29.54 o 7 6 1 1679.20 1680.54 52.57 o 8 6 1 295.89 323.72 29.74 o 9 6 1 361.91 330.05 32.69 o -9 7 1 0.07 4.22 19.61 o -8 7 1 1410.78 1325.52 47.33 o -7 7 1 309.15 352.29 24.57 o -6 7 1 128.12 146.55 16.18 o -5 7 1 345.73 315.32 19.00 o -4 7 1 26.67 38.32 6.74 o -3 7 1 2492.31 2514.72 50.31 o -2 7 1 987.86 840.82 22.02 o -1 7 1 887.39 1144.22 23.00 o 0 7 1 3898.65 4012.43 54.61 o 1 7 1 1091.49 930.90 19.59 o 2 7 1 7350.43 7736.56 103.76 o 3 7 1 465.60 516.92 18.39 o 4 7 1 1689.40 1711.43 36.34 o 5 7 1 1557.39 1390.85 40.05 o 6 7 1 882.31 890.16 79.05 o 7 7 1 215.65 177.06 18.14 o 8 7 1 1470.58 1463.60 47.36 o 9 7 1 105.13 117.26 24.65 o -8 8 1 12.89 43.88 48.32 o -7 8 1 1473.45 1359.80 61.63 o -6 8 1 439.63 436.35 29.39 o -5 8 1 1734.11 1661.87 39.43 o -4 8 1 145.21 154.15 18.39 o -3 8 1 146.26 198.65 18.71 o -2 8 1 178.50 164.24 14.88 o -1 8 1 4.92 -1.21 6.22 o 0 8 1 213.45 162.52 11.82 o 1 8 1 58.38 21.18 6.32 o 2 8 1 86.55 192.22 10.09 o 3 8 1 10572.74 10670.08 160.61 o 4 8 1 868.70 988.99 36.97 o 5 8 1 10628.60 10728.58 168.15 o 6 8 1 7.96 46.48 18.59 o 7 8 1 2549.01 2331.05 104.67 o 8 8 1 115.08 79.46 36.64 o -8 9 1 468.49 525.94 76.06 o -7 9 1 177.03 158.62 36.20 o -6 9 1 5.11 12.00 22.20 o -5 9 1 1608.23 1460.88 70.98 o -4 9 1 16.56 0.23 12.88 o -3 9 1 45.20 10.70 11.05 o -2 9 1 101.17 104.75 12.52 o -1 9 1 4997.71 5245.47 78.38 o 0 9 1 1547.41 1490.80 32.96 o 1 9 1 8.80 31.75 7.95 o 2 9 1 7086.07 7211.84 101.03 o 3 9 1 21.62 29.24 15.20 o 4 9 1 493.00 468.65 28.21 o 5 9 1 2.21 -11.24 13.46 o 6 9 1 61.89 79.58 18.23 o 7 9 1 1.65 -20.13 20.13 o 8 9 1 501.20 492.32 73.58 o -8 10 1 262.21 365.11 85.55 o -7 10 1 1813.25 1979.25 141.17 o -6 10 1 450.10 453.30 52.22 o -5 10 1 565.66 472.54 39.21 o -4 10 1 119.69 90.15 22.71 o -3 10 1 292.38 291.86 26.59 o -2 10 1 479.78 575.88 31.91 o -1 10 1 94.39 138.85 13.03 o 0 10 1 27.72 51.23 12.33 o 1 10 1 677.50 682.43 26.40 o 2 10 1 4096.28 4385.58 97.28 o 3 10 1 1902.13 2031.23 61.86 o 4 10 1 129.36 181.69 27.29 o 5 10 1 5165.33 5242.50 126.90 o 6 10 1 1743.82 1608.89 119.71 o 7 10 1 1129.64 1258.67 115.91 o 8 10 1 16.10 -7.01 52.99 o -7 11 1 4.78 -5.55 52.55 o -6 11 1 531.01 509.42 57.04 o -5 11 1 862.55 910.12 77.88 o -4 11 1 704.76 738.71 44.17 o -3 11 1 149.41 196.77 25.06 o -2 11 1 1270.74 1117.10 44.56 o -1 11 1 712.12 661.53 52.87 o 0 11 1 378.82 441.89 23.42 o 1 11 1 2079.24 2290.65 64.45 o 2 11 1 788.53 773.79 38.84 o 3 11 1 1028.80 1116.81 48.12 o 4 11 1 1056.67 1085.78 44.09 o 5 11 1 14.53 -19.24 20.78 o 6 11 1 292.27 159.41 58.98 o 7 11 1 270.32 285.54 75.04 o -7 12 1 80.48 44.82 60.58 o -6 12 1 283.79 350.39 58.54 o -5 12 1 20.16 44.25 32.61 o -4 12 1 4.00 4.37 21.24 o -3 12 1 179.03 217.92 29.01 o -2 12 1 664.27 700.30 68.68 o -1 12 1 1142.91 1089.10 53.86 o 0 12 1 262.32 288.27 34.63 o 1 12 1 344.81 349.68 29.33 o 2 12 1 406.52 400.42 31.55 o 3 12 1 492.80 511.41 36.56 o 4 12 1 2063.51 2443.12 103.31 o 5 12 1 945.83 994.70 69.82 o 6 12 1 995.48 1036.34 107.88 o 7 12 1 303.83 203.50 69.49 o -6 13 1 982.73 1146.57 212.48 o -5 13 1 218.16 240.12 45.99 o -4 13 1 1782.98 1714.30 68.44 o -3 13 1 28.88 -12.17 24.45 o -2 13 1 2200.48 2109.42 84.47 o -1 13 1 371.16 433.72 43.64 o 0 13 1 102.01 106.47 30.66 o 1 13 1 2096.62 2224.84 86.66 o 2 13 1 21.00 20.63 20.27 o 3 13 1 626.95 708.67 43.49 o 4 13 1 87.84 72.77 26.60 o 5 13 1 93.87 75.35 45.47 o 6 13 1 156.09 216.32 55.18 o -6 14 1 246.97 221.39 51.61 o -5 14 1 14.39 28.69 39.12 o -4 14 1 33.47 13.07 32.84 o -3 14 1 1065.52 951.08 94.45 o -2 14 1 0.83 40.12 28.93 o -1 14 1 2935.09 2814.94 103.76 o 0 14 1 5.67 3.38 25.75 o 1 14 1 1335.77 1397.90 73.52 o 2 14 1 5.90 20.16 27.41 o 3 14 1 151.28 188.64 39.15 o 4 14 1 1027.06 1067.78 137.66 o 5 14 1 0.52 18.81 35.74 o 6 14 1 449.52 530.60 65.56 o -5 15 1 147.03 225.53 50.73 o -4 15 1 2527.69 2648.33 139.20 o -3 15 1 1.29 -39.27 42.63 o -2 15 1 309.69 370.21 72.41 o -1 15 1 309.76 274.20 43.93 o 0 15 1 43.83 21.88 30.97 o 1 15 1 665.54 690.63 57.18 o 2 15 1 79.32 132.82 42.99 o 3 15 1 25.91 6.86 42.92 o 4 15 1 2.89 -20.57 35.23 o 5 15 1 0.35 27.95 41.01 o -4 16 1 138.01 131.05 47.33 o -3 16 1 1179.87 1508.74 127.01 o -2 16 1 209.35 185.11 65.40 o -1 16 1 1458.17 1562.41 83.98 o 0 16 1 351.26 366.64 58.32 o 1 16 1 996.23 1153.57 74.78 o 2 16 1 93.19 65.59 36.94 o 3 16 1 100.27 121.06 47.30 o 4 16 1 0.84 -8.36 42.99 o -2 17 1 350.87 302.33 75.91 o -1 17 1 31.30 68.76 56.64 o 0 17 1 6.24 17.44 34.93 o 1 17 1 0.69 -2.26 35.71 o 2 17 1 103.80 23.50 52.26 o -10 0 2 2010.68 2068.91 95.37 o -8 0 2 2931.30 2752.90 75.27 o -6 0 2 350.65 391.41 24.12 o -4 0 2 86.52 20.21 8.93 o -2 0 2 133.11 275.33 14.83 o 0 0 2 8636.66 4585.35 132.41 o 4 0 2 4199.65 4221.53 72.58 o 6 0 2 576.20 521.66 26.99 o 8 0 2 2942.49 2931.55 73.74 o -10 1 2 47.13 52.88 28.95 o -9 1 2 130.42 133.96 25.42 o -8 1 2 125.56 83.09 16.43 o -7 1 2 6196.75 6220.73 79.42 o -6 1 2 623.92 844.44 25.66 o -5 1 2 14324.10 13681.64 139.73 o -4 1 2 439.97 508.88 15.81 o -3 1 2 13239.13 14204.48 137.76 o -2 1 2 13.91 7.85 3.16 o -1 1 2 4069.29 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