#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/57/2215752.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_2215752_Fobs loop_ _publ_author_name 'Choi, Jong-Ha' 'Ryoo, Keon Sang' 'Park, Ki-Min' _publ_section_title ; (5,16-Dimethyl-2,6,13,17-tetraazatricyclo[14.4.0^1,18^.0^7,12^]docosane-\k^4^N)bis(perchlorato-\kO)copper(II) ; _journal_coeditor_code AV3109 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2674 _journal_page_last m2675 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.741 _cell_angle_gamma 90.000 _cell_length_a 18.8782 _cell_length_b 8.0923 _cell_length_c 16.8906 _exptl_crystal_F_000 1260.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file av3109Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cuclo4-m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 354.31 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 70819.49 73455.70 552.77 o 4 0 0 52012.36 54095.50 596.43 o 6 0 0 297.61 328.68 12.43 o 8 0 0 13762.73 14132.99 220.19 o 10 0 0 42082.51 42833.59 303.75 o 12 0 0 5707.79 5503.99 55.02 o 14 0 0 442.55 531.21 39.09 o 16 0 0 900.80 918.80 51.78 o 18 0 0 6132.70 5646.00 172.57 o 20 0 0 5674.18 5337.53 178.81 o 22 0 0 1816.05 1798.08 116.81 o 24 0 0 3093.18 3157.46 156.69 o 1 1 0 61090.25 59476.30 1571.93 o 3 1 0 1791.28 1949.77 28.13 o 5 1 0 11692.54 12077.52 214.49 o 7 1 0 2509.82 2169.66 27.17 o 9 1 0 20238.56 21360.22 186.12 o 11 1 0 12808.66 13033.71 145.14 o 13 1 0 5046.35 4875.31 78.84 o 15 1 0 6108.09 5891.15 77.29 o 17 1 0 2128.65 2052.72 42.87 o 19 1 0 3739.75 3676.63 103.89 o 21 1 0 1363.40 1306.00 71.01 o 23 1 0 521.98 588.36 66.98 o 0 2 0 42115.04 45008.75 171.25 o 2 2 0 59.12 122.08 12.67 o 4 2 0 38718.11 40989.72 490.22 o 6 2 0 15821.02 15979.53 291.25 o 8 2 0 8566.25 9322.11 104.66 o 10 2 0 7361.07 7896.83 62.25 o 12 2 0 934.68 844.42 27.61 o 14 2 0 5648.66 5301.48 100.02 o 16 2 0 7968.18 8096.86 89.64 o 18 2 0 1619.60 1719.00 57.85 o 20 2 0 565.38 684.71 63.14 o 22 2 0 11.97 11.77 42.67 o 1 3 0 11557.84 12855.72 186.49 o 3 3 0 2620.74 2378.78 34.71 o 5 3 0 103.74 53.30 13.11 o 7 3 0 7292.87 7541.77 74.54 o 9 3 0 7622.48 7223.98 119.12 o 11 3 0 901.64 806.52 27.19 o 13 3 0 445.50 442.99 25.52 o 15 3 0 832.01 867.90 35.80 o 17 3 0 4923.05 4725.93 89.25 o 19 3 0 793.35 775.19 46.86 o 21 3 0 443.30 408.84 56.23 o 23 3 0 445.15 643.21 63.04 o 0 4 0 17670.98 17421.21 232.20 o 2 4 0 14495.50 14706.46 257.12 o 4 4 0 185.01 356.74 23.52 o 6 4 0 15.07 39.54 15.10 o 8 4 0 7078.07 7147.66 73.41 o 10 4 0 5859.94 5814.89 70.19 o 12 4 0 1943.15 2000.92 40.84 o 14 4 0 13.49 24.32 18.78 o 16 4 0 498.91 604.43 56.10 o 18 4 0 1166.82 1211.25 53.12 o 20 4 0 2093.70 2180.86 109.91 o 22 4 0 1795.39 1820.82 187.60 o 1 5 0 11644.35 10970.73 163.39 o 3 5 0 1596.29 1720.76 56.27 o 5 5 0 53.03 84.38 22.26 o 7 5 0 6751.22 6532.31 199.18 o 9 5 0 10987.08 10826.87 112.50 o 11 5 0 6273.98 6107.64 90.09 o 13 5 0 2633.27 2267.61 59.90 o 15 5 0 814.26 707.18 54.93 o 17 5 0 838.38 834.30 63.75 o 19 5 0 1822.71 1841.35 84.47 o 21 5 0 1738.11 1770.10 121.54 o 0 6 0 2498.99 2410.29 100.18 o 2 6 0 1479.93 1461.15 44.58 o 4 6 0 7025.08 6906.66 126.63 o 6 6 0 14896.48 14875.98 205.44 o 8 6 0 5926.75 5526.90 86.42 o 10 6 0 895.17 783.20 41.79 o 12 6 0 2389.78 2369.30 63.47 o 14 6 0 3720.27 3511.85 112.45 o 16 6 0 2610.25 2464.95 111.05 o 18 6 0 2302.36 2387.45 93.28 o 20 6 0 302.06 516.46 64.32 o 1 7 0 376.17 455.49 49.37 o 3 7 0 6197.04 5468.07 159.53 o 5 7 0 13124.85 11956.40 571.76 o 7 7 0 4509.17 4427.06 104.41 o 9 7 0 544.91 553.57 73.71 o 11 7 0 517.66 558.66 50.38 o 13 7 0 2473.58 2503.15 155.37 o 15 7 0 2298.16 2207.48 129.85 o 17 7 0 2544.40 2446.39 138.55 o 0 8 0 1237.98 1269.03 94.32 o 2 8 0 3166.13 3132.12 95.13 o 4 8 0 1849.97 1667.34 72.03 o 6 8 0 292.57 316.23 50.26 o 8 8 0 2691.97 2844.32 92.53 o 10 8 0 2737.06 2931.37 105.09 o 12 8 0 772.91 750.19 56.58 o 14 8 0 536.62 674.21 96.59 o 1 9 0 1824.52 1937.35 80.66 o 3 9 0 1133.61 1096.16 66.69 o 5 9 0 19.20 33.79 93.09 o 7 9 0 755.10 830.99 60.66 o 9 9 0 895.61 1241.60 140.72 o 11 9 0 631.25 879.33 67.32 o 0 10 0 565.85 741.69 89.78 o 2 10 0 1121.29 1301.98 74.57 o 4 10 0 504.40 621.57 66.85 o 6 10 0 573.54 696.32 98.48 o -23 1 1 219.70 438.23 59.70 o -21 1 1 1257.17 1314.40 78.35 o -19 1 1 147.82 193.26 35.36 o -17 1 1 1002.69 1066.46 34.05 o -15 1 1 579.18 555.95 26.61 o -13 1 1 1882.92 1991.55 42.42 o -11 1 1 295.26 521.93 16.57 o -9 1 1 6387.33 7050.87 81.30 o -7 1 1 32.28 96.28 10.58 o -5 1 1 4834.08 4427.69 72.93 o -3 1 1 1979.19 2440.94 24.18 o -1 1 1 6148.65 7588.30 101.71 o 1 1 1 474.88 483.07 8.36 o 3 1 1 6309.42 6601.02 59.89 o 5 1 1 49561.54 53130.17 417.77 o 7 1 1 92.16 132.52 11.24 o 9 1 1 16977.25 17928.93 90.73 o 11 1 1 768.56 751.76 19.45 o 13 1 1 7796.42 7747.72 61.41 o 15 1 1 4248.76 4379.21 55.21 o 17 1 1 1024.05 1141.22 47.53 o 19 1 1 410.51 570.75 110.10 o 21 1 1 12.66 21.07 55.85 o 23 1 1 594.88 757.11 64.21 o -24 2 1 204.66 365.93 82.41 o -22 2 1 6.47 7.92 42.33 o -20 2 1 7.08 27.97 32.44 o -18 2 1 35.05 52.72 25.00 o -16 2 1 615.50 643.20 32.82 o -14 2 1 786.33 803.75 32.90 o -12 2 1 2395.27 2405.10 54.44 o -10 2 1 3824.76 3851.24 44.72 o -8 2 1 2402.67 2474.98 38.22 o -6 2 1 1110.43 1199.24 22.67 o -4 2 1 657.42 671.99 34.87 o -2 2 1 14155.50 14236.85 74.65 o 0 2 1 91.55 240.23 11.59 o 2 2 1 2282.27 2212.01 28.83 o 4 2 1 3014.69 3075.82 29.66 o 6 2 1 1741.93 2017.10 27.35 o 8 2 1 5501.76 5715.45 48.24 o 10 2 1 1985.43 2267.93 34.80 o 12 2 1 1967.48 1990.43 36.40 o 14 2 1 891.12 951.57 30.48 o 16 2 1 569.67 599.13 39.97 o 18 2 1 1.09 -4.46 34.43 o 20 2 1 107.19 200.98 45.71 o 22 2 1 469.57 746.18 65.12 o -23 3 1 64.78 279.10 59.44 o -21 3 1 747.23 875.02 88.08 o -19 3 1 45.54 47.89 32.86 o -17 3 1 2796.23 2751.69 58.38 o -15 3 1 42.50 36.43 21.77 o -13 3 1 539.98 612.22 30.53 o -11 3 1 158.13 201.02 19.49 o -9 3 1 77.41 160.22 16.43 o -7 3 1 152.46 158.57 19.73 o -5 3 1 10653.42 12570.98 148.20 o -3 3 1 2555.58 2619.64 70.32 o -1 3 1 60.57 210.96 17.34 o 1 3 1 19.46 19.53 10.75 o 3 3 1 5757.66 6074.77 128.85 o 5 3 1 28.32 -0.93 11.34 o 7 3 1 482.37 510.66 19.18 o 9 3 1 4890.94 4792.49 79.20 o 11 3 1 76.44 119.84 18.16 o 13 3 1 6697.70 6664.89 105.17 o 15 3 1 222.99 360.48 31.03 o 17 3 1 780.08 768.17 43.50 o 19 3 1 1363.85 1532.73 72.04 o 21 3 1 80.81 150.11 45.03 o 23 3 1 700.73 1183.60 96.96 o -22 4 1 0.64 182.44 49.84 o -20 4 1 585.86 640.66 47.09 o -18 4 1 66.71 134.05 48.12 o -16 4 1 3336.23 3283.91 112.02 o -14 4 1 682.48 731.88 33.86 o -12 4 1 816.94 865.07 38.31 o -10 4 1 76.76 105.53 24.58 o -8 4 1 1030.40 1114.99 38.51 o -6 4 1 269.64 517.14 27.31 o -4 4 1 201.01 359.47 23.27 o -2 4 1 1070.27 856.84 41.11 o 0 4 1 2346.20 1966.31 31.30 o 2 4 1 6996.42 6953.87 150.46 o 4 4 1 9476.10 9736.40 143.37 o 6 4 1 1285.64 1196.34 32.53 o 8 4 1 74.48 115.62 19.46 o 10 4 1 106.28 197.51 20.10 o 12 4 1 721.97 792.33 31.15 o 14 4 1 4264.03 4242.27 69.32 o 16 4 1 145.61 213.49 41.86 o 18 4 1 437.50 573.10 45.65 o 20 4 1 29.56 179.67 89.97 o 22 4 1 41.20 167.67 77.78 o -21 5 1 170.67 292.64 59.43 o -19 5 1 9.53 106.23 47.84 o -17 5 1 193.48 304.10 72.39 o -15 5 1 312.35 369.07 38.00 o -13 5 1 194.49 257.49 32.25 o -11 5 1 487.73 556.37 39.46 o -9 5 1 2.64 -35.51 21.87 o -7 5 1 166.68 244.54 28.29 o -5 5 1 1727.15 1679.50 43.67 o -3 5 1 3991.15 3881.11 84.26 o -1 5 1 1371.06 1165.42 46.02 o 1 5 1 214.34 238.91 19.57 o 3 5 1 0.70 17.58 18.40 o 5 5 1 304.03 343.62 29.64 o 7 5 1 706.88 719.39 31.66 o 9 5 1 270.46 355.75 30.96 o 11 5 1 45.86 76.85 22.50 o 13 5 1 439.84 534.16 43.11 o 15 5 1 106.01 120.37 33.52 o 17 5 1 124.05 166.51 75.23 o 19 5 1 1698.95 1596.79 78.96 o 21 5 1 240.79 491.43 92.81 o -20 6 1 566.68 828.01 83.73 o -18 6 1 288.29 436.34 62.95 o -16 6 1 2294.43 2047.03 99.42 o -14 6 1 1347.69 1384.14 70.88 o -12 6 1 1238.82 1252.19 50.09 o -10 6 1 1948.98 1877.54 56.08 o -8 6 1 11.53 13.62 24.48 o -6 6 1 641.92 651.61 45.07 o -4 6 1 57.16 72.25 31.10 o -2 6 1 1907.87 1795.04 55.20 o 0 6 1 4402.10 4147.74 68.67 o 2 6 1 432.11 494.75 35.37 o 4 6 1 3559.92 3502.35 72.07 o 6 6 1 451.04 532.15 36.80 o 8 6 1 1395.30 1550.14 68.80 o 10 6 1 1188.61 1241.10 47.71 o 12 6 1 61.10 79.64 29.60 o 14 6 1 510.31 656.89 63.37 o 16 6 1 579.58 716.48 72.77 o 18 6 1 354.67 518.19 62.54 o -17 7 1 647.51 768.71 107.17 o -15 7 1 143.37 215.29 73.71 o -13 7 1 9.52 43.26 36.38 o -11 7 1 514.54 604.68 58.78 o -9 7 1 5.03 8.65 31.53 o -7 7 1 983.22 1006.54 56.49 o -5 7 1 2.64 -49.71 30.06 o -3 7 1 1587.36 1472.63 64.51 o -1 7 1 3557.13 3329.37 152.06 o 1 7 1 744.17 668.70 47.60 o 3 7 1 1297.30 1245.84 73.81 o 5 7 1 1155.63 1102.94 57.65 o 7 7 1 44.87 1.23 32.83 o 9 7 1 0.35 15.69 34.21 o 11 7 1 49.72 92.95 38.53 o 13 7 1 28.21 14.18 60.67 o 15 7 1 2.70 51.03 64.26 o 17 7 1 662.40 907.64 93.37 o -14 8 1 5.07 -47.06 68.04 o -12 8 1 665.59 721.11 60.09 o -10 8 1 818.08 820.67 65.11 o -8 8 1 334.63 441.38 53.55 o -6 8 1 1208.30 1101.97 63.66 o -4 8 1 0.89 15.10 33.74 o -2 8 1 1465.57 1267.98 102.54 o 0 8 1 5118.66 4634.43 208.95 o 2 8 1 2.39 -8.75 31.32 o 4 8 1 3397.70 3334.62 96.98 o 6 8 1 565.22 656.18 54.82 o 8 8 1 1784.90 1993.58 123.52 o 10 8 1 2119.73 2135.43 107.83 o 12 8 1 252.83 416.77 80.90 o 14 8 1 371.29 647.18 99.61 o -11 9 1 174.99 312.29 67.86 o -9 9 1 34.66 136.82 46.78 o -7 9 1 26.32 66.93 43.37 o -5 9 1 8.96 91.64 43.30 o -3 9 1 61.93 120.36 43.74 o -1 9 1 212.82 356.05 53.15 o 1 9 1 28.09 94.50 40.68 o 3 9 1 15.48 15.01 39.21 o 5 9 1 118.44 71.09 77.31 o 7 9 1 472.61 489.68 62.25 o 9 9 1 1476.21 1700.95 79.06 o 11 9 1 17.44 125.50 75.42 o -6 10 1 714.09 856.34 64.74 o -4 10 1 69.81 132.41 47.91 o -2 10 1 255.33 383.39 59.25 o 0 10 1 581.09 672.87 65.55 o 2 10 1 30.73 88.45 56.42 o 4 10 1 359.18 548.49 63.90 o 6 10 1 123.53 167.09 67.67 o -24 0 2 16.85 148.38 69.75 o -22 0 2 537.54 658.14 90.54 o -20 0 2 2025.50 1893.30 128.91 o -18 0 2 10435.43 9739.04 159.62 o -16 0 2 23523.60 22912.46 168.94 o -14 0 2 419.61 470.46 41.52 o -12 0 2 159.19 263.15 59.22 o -10 0 2 1375.20 1145.16 45.41 o -8 0 2 21680.26 22513.23 244.20 o -6 0 2 31165.52 31262.22 221.15 o -4 0 2 5426.40 5956.31 90.73 o -2 0 2 13482.56 12607.30 293.35 o 0 0 2 15026.05 15328.37 122.29 o 2 0 2 69992.27 72829.27 335.88 o 4 0 2 44587.22 48586.82 322.08 o 6 0 2 27279.57 29294.46 498.36 o 8 0 2 47025.76 56220.03 705.12 o 10 0 2 79.45 138.77 17.00 o 12 0 2 2482.31 2062.49 42.48 o 14 0 2 8096.66 8247.98 128.62 o 16 0 2 148.94 267.64 61.24 o 18 0 2 72.08 134.58 59.35 o 20 0 2 1862.79 1842.12 113.22 o 22 0 2 3524.76 3672.33 159.53 o -23 1 2 349.71 472.11 59.54 o -21 1 2 2731.80 2470.16 92.29 o -19 1 2 2380.27 2362.68 49.77 o -17 1 2 4883.13 4628.16 63.17 o -15 1 2 268.30 318.19 29.60 o -13 1 2 1441.52 1432.44 38.20 o -11 1 2 25762.38 25494.65 129.77 o -9 1 2 12070.74 11576.74 151.66 o -7 1 2 13148.41 13325.95 79.42 o -5 1 2 3904.17 3902.59 37.18 o -3 1 2 4977.16 5254.56 67.88 o -1 1 2 41252.30 42518.35 289.84 o 1 1 2 7145.78 7435.58 56.99 o 3 1 2 4790.59 4920.29 47.61 o 5 1 2 2247.17 2448.99 24.36 o 7 1 2 30227.08 31258.60 396.13 o 9 1 2 11898.18 12279.60 141.89 o 11 1 2 1011.00 896.16 21.00 o 13 1 2 5622.41 5597.17 50.19 o 15 1 2 2418.66 2271.47 57.36 o 17 1 2 3270.71 3442.46 212.36 o 19 1 2 2891.87 2604.12 132.69 o 21 1 2 1109.39 1056.74 65.90 o 23 1 2 1266.91 1447.17 78.65 o -22 2 2 2637.93 2652.14 97.82 o -20 2 2 2831.23 3052.81 79.37 o -18 2 2 184.63 267.52 31.65 o -16 2 2 1366.29 1404.83 42.73 o -14 2 2 323.87 320.18 27.90 o -12 2 2 28151.68 28032.11 406.88 o -10 2 2 29461.99 30877.79 141.06 o -8 2 2 2941.77 3063.62 42.00 o -6 2 2 823.76 769.42 21.24 o -4 2 2 13319.29 14014.60 193.05 o -2 2 2 53140.88 55490.32 327.38 o 0 2 2 6583.43 6761.52 116.63 o 2 2 2 6006.63 6539.84 58.33 o 4 2 2 764.77 912.32 17.87 o 6 2 2 4989.51 5042.83 40.61 o 8 2 2 11895.40 11902.65 125.19 o 10 2 2 7543.48 7459.35 75.08 o 12 2 2 1900.31 2044.61 36.52 o 14 2 2 2199.29 2257.96 59.63 o 16 2 2 6084.44 6107.83 93.93 o 18 2 2 8474.78 8422.84 285.03 o 20 2 2 1158.30 1091.35 75.04 o 22 2 2 51.05 115.03 44.19 o -23 3 2 598.33 741.89 63.11 o -21 3 2 1329.55 1424.12 61.02 o -19 3 2 2967.06 3057.01 78.32 o -17 3 2 425.99 485.43 35.09 o -15 3 2 1244.35 1169.27 39.91 o -13 3 2 3226.50 3215.28 55.92 o -11 3 2 3089.56 3090.88 50.86 o -9 3 2 7914.71 8038.14 85.07 o -7 3 2 17.35 12.47 14.59 o 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