#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200856.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_2200856_Fobs loop_ _publ_author_name 'Kuksa, Vladimir A.' 'Wardell, Solange M. S. V' 'Lin, Paul Kong Thoo' 'Howie, R. Alan' _publ_section_title ; Rerefinement of (\m-1,7,11,17-tetraoxa-2,6,12,16-tetraazacycloeicosane-\k^4^N^1^,N^17^:N^7^,N^11^)bis[dichlorozinc(II)] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m68 _journal_page_last m69 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.412 _cell_angle_gamma 90.000 _cell_length_a 16.4925 _cell_length_b 7.2697 _cell_length_c 19.2129 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file cf6145Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C12H28N4O4ZN2CL4 (I2/a, Z=4)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.46 _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, z' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y, -z' '-x+1/2, -y+1/2, -z+1/2' '-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 3014.21 2875.04 100.87 o 6 0 0 11539.41 11804.70 352.44 o 8 0 0 20306.94 19557.83 579.26 o 10 0 0 6854.22 6292.75 288.49 o 12 0 0 889.78 897.53 34.59 o 14 0 0 4996.28 5650.18 169.67 o 16 0 0 60.57 34.91 19.19 o 18 0 0 4318.32 4408.92 310.55 o 1 1 0 19332.03 18933.61 294.68 o 3 1 0 27114.06 26322.59 394.07 o 5 1 0 29335.13 28873.54 496.75 o 7 1 0 978.02 1067.40 39.93 o 9 1 0 14238.42 14395.78 303.95 o 11 1 0 490.35 494.85 20.40 o 13 1 0 10609.02 11023.65 259.47 o 15 1 0 1011.01 983.60 32.67 o 17 1 0 385.02 325.65 20.44 o 19 1 0 187.70 289.69 119.26 o 0 2 0 12355.57 11906.25 300.04 o 2 2 0 1080.43 1106.61 18.83 o 4 2 0 1317.84 1257.11 21.84 o 6 2 0 265.34 302.65 8.87 o 8 2 0 866.36 844.36 19.99 o 10 2 0 3725.11 3813.51 72.59 o 12 2 0 404.83 378.99 12.93 o 14 2 0 1375.28 1383.73 41.45 o 16 2 0 60.31 54.49 10.24 o 18 2 0 116.03 110.87 30.49 o 1 3 0 43824.24 45356.10 759.25 o 3 3 0 666.45 556.41 10.99 o 5 3 0 28089.28 27134.43 393.57 o 7 3 0 1733.07 1875.34 34.75 o 9 3 0 31147.83 32015.44 644.64 o 11 3 0 943.68 935.12 21.31 o 13 3 0 16439.51 17678.64 409.48 o 15 3 0 303.77 299.95 15.72 o 17 3 0 2759.87 2825.38 166.18 o 19 3 0 386.61 287.15 73.23 o 0 4 0 11606.20 10729.51 251.91 o 2 4 0 2275.40 2225.23 34.58 o 4 4 0 20864.93 20140.84 307.71 o 6 4 0 11992.35 12459.02 253.00 o 8 4 0 9919.54 10030.54 202.99 o 10 4 0 3634.74 3851.45 98.29 o 12 4 0 6532.93 6808.66 226.89 o 14 4 0 5389.63 5369.16 350.28 o 16 4 0 6.96 19.95 44.41 o 18 4 0 885.38 690.45 66.26 o 1 5 0 1275.09 1246.20 30.86 o 3 5 0 416.95 402.42 14.41 o 5 5 0 379.19 355.14 10.70 o 7 5 0 652.33 642.47 20.85 o 9 5 0 185.92 179.98 13.26 o 11 5 0 361.40 343.48 22.62 o 13 5 0 37.21 52.18 17.93 o 15 5 0 27.39 -32.93 38.97 o 17 5 0 0.36 -25.25 36.51 o 0 6 0 10905.15 12055.27 400.62 o 2 6 0 0.96 21.28 12.97 o 4 6 0 11312.75 11760.10 257.31 o 6 6 0 1735.84 1694.72 46.29 o 8 6 0 1400.37 1389.12 40.83 o 10 6 0 401.42 375.72 29.50 o 12 6 0 579.57 503.62 34.34 o 14 6 0 1059.35 1015.72 73.18 o 1 7 0 7273.30 7950.47 230.23 o 3 7 0 2385.49 2588.85 80.50 o 5 7 0 3714.98 4048.34 165.42 o 7 7 0 868.50 836.84 34.23 o 9 7 0 2581.21 2688.88 98.83 o 11 7 0 54.07 36.44 26.95 o 13 7 0 1110.64 1174.40 166.67 o 0 8 0 359.32 273.20 37.69 o 2 8 0 195.46 158.06 23.59 o 4 8 0 183.41 191.35 28.12 o 6 8 0 374.61 382.04 45.00 o 8 8 0 218.38 276.53 46.40 o 10 8 0 211.30 154.78 44.83 o 1 9 0 101.39 82.16 35.34 o 3 9 0 99.10 79.16 43.03 o 5 9 0 505.10 367.92 120.14 o -18 1 1 43.47 59.02 18.21 o -16 1 1 36.34 22.28 16.29 o -14 1 1 380.35 416.68 18.59 o -12 1 1 87.17 52.72 14.08 o -10 1 1 1898.83 1806.53 40.24 o -8 1 1 18.28 10.27 6.62 o -6 1 1 2551.12 2221.99 40.54 o -4 1 1 7087.87 6913.56 108.40 o -2 1 1 54693.59 57028.17 1046.88 o 0 1 1 30577.94 30531.90 586.27 o 2 1 1 22379.38 22107.94 407.37 o 4 1 1 25036.02 25107.32 429.95 o 6 1 1 7176.92 7042.11 128.60 o 8 1 1 23.36 198.85 91.50 o 10 1 1 2308.36 2303.91 65.30 o 12 1 1 2146.13 2207.60 54.61 o 14 1 1 146.23 148.68 17.72 o 16 1 1 1889.06 2014.41 67.90 o 18 1 1 20.40 85.05 19.94 o -19 2 1 409.61 359.70 86.77 o -17 2 1 19.13 39.75 14.89 o -15 2 1 2510.85 2743.73 74.12 o -13 2 1 907.39 946.13 37.47 o -11 2 1 3837.97 3929.81 72.62 o -9 2 1 551.44 619.94 16.63 o -7 2 1 10140.01 9988.15 142.44 o -5 2 1 100.90 95.12 10.37 o -3 2 1 577.11 662.56 10.47 o -1 2 1 4797.65 4164.12 85.91 o 1 2 1 6240.71 6300.55 113.48 o 3 2 1 6777.77 5881.98 97.16 o 5 2 1 520.73 751.76 24.42 o 7 2 1 13706.36 13614.14 300.05 o 9 2 1 1303.88 1346.45 32.93 o 11 2 1 12777.57 13430.55 293.86 o 13 2 1 1399.84 1363.50 37.99 o 15 2 1 1574.99 1625.28 56.82 o 17 2 1 35.89 21.49 19.05 o 19 2 1 415.87 368.75 64.67 o -18 3 1 122.65 77.37 37.75 o -16 3 1 367.85 384.23 25.48 o -14 3 1 15.14 9.82 7.77 o -12 3 1 43.23 66.48 6.14 o -10 3 1 36.35 32.54 7.72 o -8 3 1 145.02 118.35 7.62 o -6 3 1 3929.19 4047.22 65.78 o -4 3 1 150.27 149.03 5.23 o -2 3 1 2644.25 2419.26 34.64 o 0 3 1 1794.98 1828.67 29.54 o 2 3 1 628.52 725.21 13.69 o 4 3 1 7660.82 7424.28 112.20 o 6 3 1 1601.35 1511.58 30.39 o 8 3 1 2981.53 2984.05 62.80 o 10 3 1 2649.38 2696.19 62.88 o 12 3 1 678.29 682.52 26.90 o 14 3 1 30.49 24.48 6.17 o 16 3 1 64.95 79.14 28.68 o 18 3 1 13.61 59.52 47.37 o -17 4 1 69.72 61.32 36.39 o -15 4 1 420.38 365.41 24.81 o -13 4 1 139.62 148.27 15.47 o -11 4 1 1994.32 1976.92 55.01 o -9 4 1 1546.82 1532.39 32.64 o -7 4 1 216.18 225.01 18.39 o -5 4 1 3530.00 3549.52 61.33 o -3 4 1 1281.64 1239.91 21.45 o -1 4 1 1580.44 1931.57 40.79 o 1 4 1 3895.64 3880.99 67.71 o 3 4 1 1318.05 1356.08 23.40 o 5 4 1 1.03 23.74 7.59 o 7 4 1 1008.27 1002.95 22.43 o 9 4 1 126.19 122.97 12.13 o 11 4 1 532.04 537.35 23.39 o 13 4 1 103.54 127.40 18.23 o 15 4 1 257.91 208.96 32.45 o 17 4 1 45.90 65.49 36.51 o -16 5 1 433.95 405.93 43.54 o -14 5 1 792.80 775.52 59.29 o -12 5 1 79.57 60.90 16.64 o -10 5 1 1144.20 1086.22 34.65 o -8 5 1 510.59 537.71 19.18 o -6 5 1 5914.09 6122.48 123.22 o -4 5 1 0.71 6.07 5.75 o -2 5 1 1344.69 1252.16 28.44 o 0 5 1 27.46 34.64 9.67 o 2 5 1 2258.77 2147.47 45.09 o 4 5 1 844.93 825.49 19.78 o 6 5 1 968.59 1056.16 25.35 o 8 5 1 722.47 757.71 24.33 o 10 5 1 1350.93 1450.64 47.91 o 12 5 1 2041.06 2074.66 95.35 o 14 5 1 97.95 89.14 28.57 o 16 5 1 46.85 77.90 35.18 o -15 6 1 194.57 194.88 37.17 o -13 6 1 7.10 26.11 23.74 o -11 6 1 58.68 74.26 17.99 o -9 6 1 176.20 192.60 28.89 o -7 6 1 739.73 729.88 21.04 o -5 6 1 2469.10 2730.22 59.16 o -3 6 1 2701.23 2948.44 82.66 o -1 6 1 5804.24 6284.59 156.10 o 1 6 1 385.67 453.06 20.60 o 3 6 1 966.31 1023.48 30.11 o 5 6 1 858.54 872.54 30.25 o 7 6 1 1038.72 1085.94 31.75 o 9 6 1 4.38 1.84 10.94 o 11 6 1 141.53 128.01 26.85 o 13 6 1 168.04 121.95 29.84 o 15 6 1 80.33 104.66 32.24 o -12 7 1 256.40 293.77 74.94 o -10 7 1 31.83 37.09 19.31 o -8 7 1 237.70 234.91 17.10 o -6 7 1 14.08 14.45 8.79 o -4 7 1 49.18 41.85 15.96 o -2 7 1 80.38 64.51 15.02 o 0 7 1 33.04 26.90 14.76 o 2 7 1 84.06 83.05 15.36 o 4 7 1 199.41 167.43 16.82 o 6 7 1 258.24 260.22 18.71 o 8 7 1 995.28 1005.90 44.84 o 10 7 1 156.16 140.87 17.92 o 12 7 1 328.77 407.48 83.08 o -9 8 1 72.35 101.75 43.81 o -7 8 1 86.13 73.14 43.59 o -5 8 1 134.09 157.48 25.09 o -3 8 1 31.67 29.25 21.93 o -1 8 1 71.82 74.49 28.21 o 1 8 1 107.71 134.25 25.45 o 3 8 1 48.17 17.04 19.22 o 5 8 1 51.20 66.50 36.23 o 7 8 1 105.32 77.47 42.86 o 9 8 1 24.04 28.00 54.89 o -6 9 1 233.77 267.40 68.27 o -4 9 1 0.12 -34.57 39.13 o -2 9 1 564.04 468.97 55.60 o 0 9 1 317.00 251.64 55.48 o 2 9 1 144.42 123.65 47.66 o 4 9 1 208.38 197.13 63.35 o -18 0 2 2592.95 2810.28 142.64 o -16 0 2 828.18 1050.24 53.41 o -14 0 2 3625.37 3857.27 155.82 o -12 0 2 12324.25 13502.03 389.74 o -10 0 2 22296.99 23921.61 632.50 o -8 0 2 98257.98 105164.63 3074.59 o -6 0 2 4351.61 4495.68 117.30 o -4 0 2 44670.86 45223.15 1362.87 o -2 0 2 12943.40 12141.28 233.89 o 2 0 2 30801.15 27004.01 893.23 o 4 0 2 76921.49 77937.72 2381.24 o 6 0 2 10621.96 9365.93 284.71 o 8 0 2 1219.71 1331.83 56.93 o 10 0 2 12213.06 11766.59 369.68 o 12 0 2 1406.06 1341.63 89.60 o 14 0 2 13354.57 15354.18 781.68 o 16 0 2 215.67 197.01 22.83 o 18 0 2 5452.41 5911.83 309.15 o -19 1 2 232.93 233.80 33.50 o -17 1 2 2753.45 2802.32 82.87 o -15 1 2 55.40 58.42 16.11 o -13 1 2 7629.93 8162.52 200.06 o -11 1 2 15.25 6.16 7.01 o -9 1 2 20460.46 20452.23 327.28 o -7 1 2 641.54 552.33 12.35 o -5 1 2 11385.93 10901.96 166.59 o -3 1 2 1144.82 1230.55 17.95 o -1 1 2 922.72 804.97 16.57 o 1 1 2 8262.83 8002.73 146.29 o 3 1 2 768.01 756.34 15.71 o 5 1 2 52329.56 51268.50 1031.37 o 7 1 2 9498.38 9526.94 202.15 o 9 1 2 14217.63 13926.01 320.03 o 11 1 2 3580.28 3647.78 93.14 o 13 1 2 3629.26 3729.31 114.90 o 15 1 2 463.55 425.88 25.30 o 17 1 2 666.95 719.19 36.10 o -18 2 2 80.85 101.11 24.06 o -16 2 2 20.69 32.34 10.81 o -14 2 2 914.08 932.11 39.74 o -12 2 2 2163.70 2146.85 54.52 o -10 2 2 249.97 259.58 9.08 o -8 2 2 14798.64 14931.23 207.42 o -6 2 2 45.56 49.90 5.08 o -4 2 2 10680.35 10465.90 141.09 o -2 2 2 2520.86 2433.77 34.28 o 0 2 2 43767.34 44399.35 935.84 o 2 2 2 2373.89 2318.61 38.82 o 4 2 2 13895.48 13722.19 225.36 o 6 2 2 1124.72 1140.06 22.35 o 8 2 2 913.61 904.13 29.41 o 10 2 2 287.33 349.66 65.58 o 12 2 2 3573.75 3646.37 81.23 o 14 2 2 2205.71 2304.21 73.16 o 16 2 2 388.39 337.01 21.89 o 18 2 2 726.25 609.37 95.66 o -19 3 2 254.56 186.03 59.66 o -17 3 2 3573.13 4046.29 209.24 o -15 3 2 1007.21 930.04 31.17 o -13 3 2 10471.26 11170.63 261.93 o -11 3 2 99.84 94.32 9.88 o -9 3 2 30144.71 30985.93 454.25 o -7 3 2 4273.21 4237.21 60.60 o -5 3 2 12438.15 11757.07 148.56 o -3 3 2 19204.51 18602.90 229.91 o -1 3 2 142.04 110.72 6.72 o 1 3 2 62124.19 66245.25 1232.07 o 3 3 2 823.71 830.00 14.20 o 5 3 2 58150.94 58703.02 940.55 o 7 3 2 252.77 222.28 12.43 o 9 3 2 14160.98 14532.99 297.14 o 11 3 2 2147.06 2231.96 84.43 o 13 3 2 3221.74 3484.56 95.80 o 15 3 2 1650.62 1799.32 56.97 o 17 3 2 691.36 767.11 58.27 o -18 4 2 1386.54 1183.42 86.76 o -16 4 2 463.07 449.05 40.51 o -14 4 2 2664.03 2561.14 98.30 o -12 4 2 3131.18 3228.93 82.38 o -10 4 2 1359.56 1297.52 28.67 o -8 4 2 16443.16 17150.39 277.67 o -6 4 2 24.52 32.42 4.43 o -4 4 2 30619.77 30499.51 413.42 o -2 4 2 7.54 17.69 4.48 o 0 4 2 18631.21 18628.00 285.72 o 2 4 2 484.08 383.97 9.40 o 4 4 2 15432.37 15246.39 212.22 o 6 4 2 13698.60 14170.53 268.37 o 8 4 2 1106.82 1104.32 41.60 o 10 4 2 6703.31 7089.01 155.18 o 12 4 2 17.11 -2.38 12.90 o 14 4 2 1907.35 1965.52 86.35 o 16 4 2 270.60 243.59 40.78 o -17 5 2 51.68 66.95 34.43 o -15 5 2 13.41 49.95 25.19 o -13 5 2 44.27 44.40 24.50 o -11 5 2 61.38 58.87 14.28 o -9 5 2 13.91 -7.08 9.06 o -7 5 2 2300.70 2398.03 44.74 o -5 5 2 355.93 338.03 10.42 o -3 5 2 1857.56 1940.63 45.83 o -1 5 2 3305.53 3452.38 69.74 o 1 5 2 301.92 317.97 13.39 o 3 5 2 2320.22 2325.61 47.30 o 5 5 2 1338.76 1441.15 32.46 o 7 5 2 2.88 18.05 9.40 o 9 5 2 1055.17 993.41 33.99 o 11 5 2 58.87 52.67 17.02 o 13 5 2 155.07 114.08 21.45 o 15 5 2 197.18 182.85 37.07 o -16 6 2 1.66 54.66 40.08 o -14 6 2 690.13 716.15 81.11 o -12 6 2 1295.28 1216.34 61.90 o -10 6 2 188.09 185.85 14.42 o -8 6 2 6914.72 7401.77 203.23 o -6 6 2 261.21 255.54 12.71 o -4 6 2 11420.02 12270.43 256.12 o -2 6 2 142.20 135.74 17.92 o 0 6 2 5846.15 6368.27 138.50 o 2 6 2 1487.46 1583.39 45.05 o 4 6 2 3475.80 3640.04 81.52 o 6 6 2 3408.95 3589.64 85.94 o 8 6 2 622.31 549.05 23.78 o 10 6 2 2843.28 3084.34 137.75 o 12 6 2 13.88 14.67 21.43 o 14 6 2 1310.89 1223.97 95.04 o -13 7 2 1708.05 1804.26 172.52 o -11 7 2 47.86 66.60 32.01 o -9 7 2 3469.36 3590.87 152.19 o -7 7 2 1780.54 1859.68 72.15 o -5 7 2 2541.27 2803.40 105.76 o -3 7 2 4020.43 4493.68 133.91 o -1 7 2 1791.35 1896.54 64.31 o 1 7 2 5555.43 5875.96 174.19 o 3 7 2 488.07 428.45 24.00 o 5 7 2 6164.98 6370.72 191.33 o 7 7 2 432.91 345.71 24.03 o 9 7 2 2351.58 2300.24 113.63 o 11 7 2 906.16 855.90 123.38 o -10 8 2 480.36 399.50 55.16 o -8 8 2 204.61 151.99 41.11 o -6 8 2 2.74 26.01 47.31 o -4 8 2 34.40 13.16 23.11 o -2 8 2 129.99 142.18 25.12 o 0 8 2 144.88 184.20 26.66 o 2 8 2 333.09 318.34 35.30 o 4 8 2 182.18 221.25 38.29 o 6 8 2 846.87 843.11 71.40 o 8 8 2 79.01 96.99 48.17 o 10 8 2 410.70 74.73 82.87 o -5 9 2 428.98 289.31 59.17 o -3 9 2 230.89 163.40 39.99 o -1 9 2 115.44 79.82 35.80 o 1 9 2 515.40 367.16 47.63 o 3 9 2 5.00 58.05 41.73 o 5 9 2 367.15 263.32 78.72 o -18 1 3 237.77 233.53 24.61 o -16 1 3 317.07 304.28 14.26 o -14 1 3 1566.81 1677.32 36.18 o -12 1 3 637.88 676.37 26.16 o -10 1 3 26727.12 27879.78 417.03 o -8 1 3 5740.63 5599.85 94.22 o -6 1 3 9761.93 8935.85 147.17 o -4 1 3 14660.82 14496.42 217.41 o -2 1 3 15990.52 14938.54 227.67 o 0 1 3 9168.60 8055.68 166.27 o 2 1 3 185.73 155.32 6.86 o 4 1 3 259.35 213.15 7.98 o 6 1 3 1050.58 1144.11 39.92 o 8 1 3 134.75 78.11 8.59 o 10 1 3 1928.67 1931.93 53.73 o 12 1 3 718.57 687.49 26.98 o 14 1 3 728.40 777.56 42.95 o 16 1 3 3197.01 3223.60 117.97 o 18 1 3 263.02 285.86 30.82 o -19 2 3 1203.06 1206.65 77.67 o -17 2 3 10.53 29.18 9.69 o -15 2 3 3715.04 4061.92 89.01 o -13 2 3 664.91 746.19 20.62 o -11 2 3 1300.67 1297.26 37.99 o -9 2 3 5885.53 6103.80 90.80 o -7 2 3 119.42 109.07 4.31 o -5 2 3 3482.84 3139.66 44.38 o -3 2 3 95.83 70.66 5.22 o -1 2 3 13171.28 11791.12 222.55 o 1 2 3 2272.69 2333.39 42.53 o 3 2 3 41176.62 41115.07 923.06 o 5 2 3 5246.16 5334.60 91.95 o 7 2 3 6492.77 6178.53 106.21 o 9 2 3 133.82 132.78 8.88 o 11 2 3 2901.31 2967.08 95.26 o 13 2 3 277.01 268.70 17.28 o 15 2 3 225.28 187.42 18.68 o 17 2 3 225.49 216.75 40.75 o -18 3 3 536.63 463.55 40.52 o -16 3 3 1254.08 1245.76 42.31 o -14 3 3 1359.65 1430.71 43.55 o -12 3 3 1016.58 997.18 25.34 o -10 3 3 257.33 251.72 10.39 o -8 3 3 164.35 165.83 6.63 o -6 3 3 186.31 159.04 5.70 o -4 3 3 4400.07 4357.43 57.41 o -2 3 3 1604.27 1433.59 28.09 o 0 3 3 1965.35 1886.49 43.18 o 2 3 3 3560.27 3325.65 52.91 o 4 3 3 6896.67 6651.81 115.27 o 6 3 3 324.33 355.92 17.84 o 8 3 3 1290.62 1296.34 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