#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216007.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_2216007_Fobs loop_ _publ_author_name 'Jia, Zhi-Fang' 'Ma, Jian-Fang' 'Zhang, Lai-Ping' 'Han, Ting-Ting' _publ_section_title ; (\m-3,4:9,10:17,18:23,24-Tetrabenzo-1,12,15,26-tetraaza-5,8,19,22-tetraoxacyclooctacosane-\k^4^N^1^,N^26^:N^12^,N^15^)bis[aquadichloridocopper(II)] ; _journal_coeditor_code HY2086 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2652 _journal_page_last m2653 _journal_volume 63 _journal_year 2007 _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 98.211 _cell_angle_gamma 90.000 _cell_length_a 13.193 _cell_length_b 8.453 _cell_length_c 17.913 _exptl_crystal_F_000 932.00 _reflns_d_resolution_high 0.8390 _[local]_cod_data_source_file hy2086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.81 _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 12014.80 -0.13 3.59 o 8 0 0 11.84 4.94 14.40 o 10 0 0 282.44 296.72 35.80 o 12 0 0 48.83 94.04 64.24 o 14 0 0 55.94 140.60 79.69 o 1 1 0 2495.38 995.04 1361.58 o 2 1 0 6544.30 7311.18 145.35 o 3 1 0 1439.84 1795.84 30.34 o 4 1 0 4308.00 4500.07 55.68 o 5 1 0 1608.39 1617.85 30.16 o 6 1 0 9632.97 9895.15 108.30 o 7 1 0 2688.11 2691.49 45.71 o 8 1 0 982.20 986.11 31.48 o 9 1 0 117.52 91.50 20.75 o 10 1 0 20.95 29.29 20.47 o 11 1 0 290.48 403.07 51.45 o 12 1 0 182.31 137.60 52.93 o 13 1 0 76.87 65.44 39.07 o 14 1 0 226.74 262.91 63.97 o 15 1 0 0.33 -17.24 48.15 o 0 2 0 172.34 280.30 28.34 o 1 2 0 20502.09 22074.24 199.12 o 2 2 0 12752.94 11798.46 171.73 o 3 2 0 1279.36 1295.93 37.34 o 4 2 0 225.33 257.31 16.62 o 5 2 0 1528.11 1606.07 48.96 o 6 2 0 761.47 883.46 30.27 o 7 2 0 547.38 554.14 27.42 o 8 2 0 18.26 32.00 17.50 o 9 2 0 0.62 -4.62 18.33 o 10 2 0 148.40 43.27 29.36 o 11 2 0 66.05 57.59 27.98 o 12 2 0 57.70 34.88 30.68 o 13 2 0 2.63 -10.35 45.56 o 14 2 0 52.77 41.54 51.55 o 15 2 0 79.41 160.82 82.69 o 1 3 0 3993.06 3600.00 93.68 o 2 3 0 516.24 526.14 23.85 o 3 3 0 1495.37 1304.13 33.98 o 4 3 0 3707.93 3647.49 56.99 o 5 3 0 11.36 46.75 13.88 o 6 3 0 4771.26 4493.81 82.66 o 7 3 0 168.88 201.90 22.81 o 8 3 0 2289.44 2304.88 77.87 o 9 3 0 415.59 409.21 38.77 o 10 3 0 127.61 34.11 31.17 o 11 3 0 14.78 50.05 31.54 o 12 3 0 695.00 610.52 56.38 o 13 3 0 111.29 114.30 41.15 o 14 3 0 31.50 129.32 52.77 o 0 4 0 17909.20 17912.03 260.03 o 1 4 0 733.34 691.97 28.42 o 2 4 0 3795.88 3768.47 93.63 o 3 4 0 7614.20 7212.87 125.03 o 4 4 0 795.73 758.33 31.86 o 5 4 0 4184.92 4204.59 65.84 o 6 4 0 34.64 36.19 16.79 o 7 4 0 7.84 10.85 24.29 o 8 4 0 455.18 418.81 33.08 o 9 4 0 0.53 -8.73 26.20 o 10 4 0 5.43 -18.78 26.15 o 11 4 0 0.51 -23.39 28.83 o 12 4 0 3.23 34.66 35.62 o 13 4 0 194.35 147.68 45.10 o 14 4 0 1.27 -17.32 42.56 o 1 5 0 2794.46 2867.66 64.66 o 2 5 0 3.99 -12.35 12.35 o 3 5 0 1232.63 1174.22 45.69 o 4 5 0 20.56 -2.19 21.09 o 5 5 0 34.36 26.26 22.40 o 6 5 0 406.00 433.35 34.02 o 7 5 0 357.93 365.87 35.15 o 8 5 0 296.52 262.99 41.43 o 9 5 0 1040.18 907.22 66.91 o 10 5 0 9.23 9.31 28.94 o 11 5 0 851.53 678.87 69.51 o 12 5 0 74.98 108.93 38.19 o 13 5 0 1.54 24.05 35.84 o 0 6 0 850.43 906.13 55.90 o 1 6 0 329.74 349.39 29.18 o 2 6 0 416.42 441.72 39.11 o 3 6 0 371.20 415.51 39.39 o 4 6 0 16.74 -20.40 20.40 o 5 6 0 958.82 966.45 71.47 o 6 6 0 105.66 75.99 33.52 o 7 6 0 301.55 296.87 65.25 o 8 6 0 80.10 100.28 48.71 o 9 6 0 112.11 86.78 37.82 o 10 6 0 243.96 219.26 50.24 o 11 6 0 40.61 50.01 43.11 o 12 6 0 57.25 15.19 42.28 o 1 7 0 486.86 489.76 42.83 o 2 7 0 399.56 424.77 42.34 o 3 7 0 689.42 785.52 51.99 o 4 7 0 168.94 183.32 35.23 o 5 7 0 331.79 313.73 41.53 o 6 7 0 100.96 70.37 64.56 o 7 7 0 124.67 78.24 46.28 o 8 7 0 4.53 47.64 47.07 o 9 7 0 815.41 672.96 348.93 o 10 7 0 16.79 45.76 36.85 o 11 7 0 132.96 70.64 41.02 o 0 8 0 5.48 22.50 55.11 o 1 8 0 288.88 322.32 42.40 o 2 8 0 0.68 -25.84 25.84 o 3 8 0 446.39 451.97 49.33 o 4 8 0 50.78 33.80 33.01 o 5 8 0 562.59 498.86 69.18 o 6 8 0 26.33 44.97 43.07 o 7 8 0 49.85 -5.58 48.61 o 8 8 0 176.55 219.58 64.80 o 9 8 0 6.95 -27.29 27.29 o 1 9 0 96.65 65.63 42.68 o 2 9 0 88.23 193.19 48.55 o 3 9 0 46.98 60.55 34.17 o 4 9 0 29.98 -22.37 42.75 o 5 9 0 25.09 40.57 46.48 o 6 9 0 178.52 179.85 59.13 o 0 10 0 4.08 -37.89 58.37 o 1 10 0 11.70 -47.11 108.03 o -15 0 1 3.22 -66.71 66.71 o -13 0 1 178.16 168.12 75.26 o -11 0 1 827.66 676.86 60.62 o -9 0 1 731.75 756.35 60.24 o -7 0 1 3618.06 3741.00 75.32 o -5 0 1 968.11 884.92 39.84 o -3 0 1 43.79 33.72 13.58 o -1 0 1 40128.03 51472.24 919.46 o 1 0 1 18577.46 19198.87 326.07 o 3 0 1 2786.96 3079.69 51.78 o 5 0 1 95.26 54.84 16.39 o 7 0 1 28.45 13.19 15.12 o 9 0 1 142.89 143.61 36.87 o 11 0 1 300.94 314.95 50.32 o 13 0 1 788.85 749.84 110.21 o 15 0 1 22.07 115.76 80.21 o -15 1 1 319.89 351.47 105.62 o -14 1 1 0.02 -8.06 51.34 o -13 1 1 911.84 973.97 66.78 o -12 1 1 6.91 -1.08 32.20 o -11 1 1 1257.74 1362.37 56.74 o -10 1 1 26.09 -4.52 16.10 o -9 1 1 373.67 365.83 26.53 o -8 1 1 437.74 425.92 24.95 o -7 1 1 1021.60 1024.70 28.95 o -6 1 1 9.42 -5.94 11.98 o -5 1 1 2789.91 3106.42 41.48 o -4 1 1 3710.39 3711.47 118.25 o -3 1 1 152.38 299.36 13.88 o -2 1 1 4234.79 5474.52 122.96 o -1 1 1 18905.91 20305.14 346.16 o 0 1 1 7892.31 6853.70 303.93 o 1 1 1 32.88 31.59 9.82 o 2 1 1 2837.16 3093.98 49.11 o 3 1 1 14625.67 15315.26 277.78 o 4 1 1 2796.33 2606.42 40.16 o 5 1 1 22476.92 23778.84 202.68 o 6 1 1 13.84 8.00 10.19 o 7 1 1 11723.68 11412.97 137.01 o 8 1 1 1545.74 1673.63 39.76 o 9 1 1 557.39 598.62 29.23 o 10 1 1 445.81 509.58 34.15 o 11 1 1 376.34 379.61 33.45 o 12 1 1 4.88 -0.26 27.33 o 13 1 1 35.22 11.28 35.98 o 14 1 1 0.56 11.23 47.55 o 15 1 1 4.56 -9.91 65.48 o -15 2 1 10.41 48.26 74.48 o -14 2 1 60.73 23.41 46.54 o -13 2 1 0.38 9.26 33.19 o -12 2 1 16.08 24.11 26.59 o -11 2 1 391.05 313.99 36.99 o -10 2 1 53.56 38.97 25.16 o -9 2 1 124.74 144.40 22.85 o -8 2 1 220.91 261.63 23.59 o -7 2 1 39.09 62.86 14.85 o -6 2 1 276.21 277.16 28.50 o -5 2 1 726.62 706.26 24.69 o -4 2 1 2672.30 2800.62 69.43 o -3 2 1 13912.54 14092.61 186.94 o -2 2 1 2659.41 2593.58 41.16 o 0 2 1 2741.94 2966.39 104.30 o 1 2 1 59442.14 64272.62 614.79 o 2 2 1 1.92 9.56 13.67 o 3 2 1 7404.46 7523.48 90.94 o 4 2 1 996.31 933.73 30.27 o 5 2 1 8.99 -1.22 11.06 o 6 2 1 3017.64 3088.88 53.92 o 7 2 1 13.22 1.34 14.54 o 8 2 1 293.76 304.03 25.20 o 9 2 1 526.40 540.58 32.01 o 10 2 1 358.25 301.33 30.32 o 11 2 1 1021.79 1054.97 70.70 o 12 2 1 110.27 90.78 38.55 o 13 2 1 163.97 223.68 45.49 o 14 2 1 84.19 79.58 47.86 o 15 2 1 4.76 20.35 66.71 o -14 3 1 10.88 -34.54 42.51 o -13 3 1 418.53 420.29 54.06 o -12 3 1 203.26 195.22 73.51 o -11 3 1 164.73 175.88 39.09 o -10 3 1 2275.23 2305.89 100.37 o -9 3 1 471.46 529.46 38.76 o -8 3 1 222.42 232.70 23.86 o -7 3 1 1094.46 1045.82 36.11 o -6 3 1 446.10 485.45 25.08 o -5 3 1 1178.44 1110.32 36.67 o -4 3 1 415.80 509.87 29.08 o -3 3 1 304.16 335.20 20.00 o -2 3 1 520.17 460.51 27.62 o -1 3 1 2390.77 2322.69 37.60 o 0 3 1 7153.46 7022.70 85.68 o 1 3 1 258.25 235.43 26.19 o 2 3 1 10097.06 9238.07 126.45 o 3 3 1 438.01 462.73 28.56 o 4 3 1 27.23 8.20 13.04 o 5 3 1 12161.50 12471.72 318.08 o 6 3 1 106.89 161.98 19.44 o 7 3 1 3212.30 3290.76 69.22 o 8 3 1 1012.51 1058.14 39.23 o 9 3 1 113.23 136.68 27.37 o 10 3 1 629.01 628.72 52.32 o 11 3 1 242.10 289.71 60.58 o 12 3 1 48.38 45.63 34.37 o 13 3 1 52.49 78.57 39.63 o 14 3 1 4.04 30.27 39.91 o -14 4 1 266.91 146.27 55.00 o -13 4 1 33.15 41.21 37.19 o -12 4 1 156.18 106.06 38.92 o -11 4 1 3.58 -7.94 30.38 o -10 4 1 27.01 -4.84 35.53 o -9 4 1 97.65 79.37 29.23 o -8 4 1 362.39 366.46 57.68 o -7 4 1 567.79 608.03 31.00 o -6 4 1 440.14 439.12 25.80 o -5 4 1 5.79 12.49 13.89 o -4 4 1 3134.70 3066.83 53.37 o -3 4 1 728.79 651.99 29.40 o -2 4 1 553.54 529.01 21.84 o -1 4 1 9742.21 9042.85 282.27 o 0 4 1 6.82 -0.41 13.61 o 1 4 1 1741.85 1644.86 41.39 o 2 4 1 7718.81 7611.37 98.77 o 3 4 1 814.69 734.43 46.93 o 4 4 1 5640.19 5824.91 106.31 o 5 4 1 2.48 8.67 10.26 o 6 4 1 249.38 219.53 25.50 o 7 4 1 237.87 252.25 27.84 o 8 4 1 237.63 223.17 29.51 o 9 4 1 75.27 9.31 27.67 o 10 4 1 139.17 127.44 35.46 o 11 4 1 151.71 153.05 39.43 o 12 4 1 75.51 85.97 39.26 o 13 4 1 38.85 104.43 42.53 o 14 4 1 97.08 45.03 43.07 o -13 5 1 112.70 51.18 37.99 o -12 5 1 240.00 156.41 42.80 o -11 5 1 170.64 139.68 56.28 o -10 5 1 634.06 546.82 72.01 o -9 5 1 27.34 9.81 26.36 o -8 5 1 292.65 275.14 45.98 o -7 5 1 42.76 33.14 28.29 o -6 5 1 213.50 213.38 28.06 o -5 5 1 2.49 -14.41 17.28 o -4 5 1 1469.27 1284.78 38.15 o -3 5 1 442.97 443.17 22.58 o -2 5 1 1026.81 1034.57 32.72 o -1 5 1 1.09 7.54 15.38 o 0 5 1 990.89 917.80 39.39 o 1 5 1 78.50 83.06 18.02 o 2 5 1 2200.46 2153.99 42.87 o 3 5 1 1.65 8.53 14.70 o 4 5 1 2602.90 2464.78 73.33 o 5 5 1 640.70 633.52 43.93 o 6 5 1 194.08 131.26 103.51 o 7 5 1 757.07 716.06 48.36 o 8 5 1 508.64 542.55 61.34 o 9 5 1 253.98 274.98 42.35 o 10 5 1 890.03 861.64 61.86 o 11 5 1 2.47 24.19 32.86 o 12 5 1 106.87 137.53 42.23 o 13 5 1 11.48 -27.07 35.40 o -12 6 1 185.62 97.64 38.69 o -11 6 1 279.42 280.05 45.64 o -10 6 1 87.05 80.77 65.80 o -9 6 1 260.10 236.03 45.73 o -8 6 1 19.68 13.85 31.61 o -7 6 1 43.87 42.78 34.68 o -6 6 1 1334.64 1211.80 60.53 o -5 6 1 1.60 -32.67 38.77 o -4 6 1 2659.16 2486.83 101.08 o -3 6 1 76.63 51.99 25.79 o -2 6 1 1851.58 1822.53 64.92 o -1 6 1 1191.28 1173.83 44.40 o 0 6 1 3.71 16.51 19.61 o 1 6 1 373.10 329.33 35.22 o 2 6 1 127.59 122.90 22.70 o 3 6 1 136.17 155.10 32.05 o 4 6 1 1436.24 1531.99 65.13 o 5 6 1 12.15 13.86 25.80 o 6 6 1 947.54 926.40 75.92 o 7 6 1 242.88 247.15 38.98 o 8 6 1 635.97 582.39 61.38 o 9 6 1 116.66 95.23 40.03 o 10 6 1 2.14 -5.85 34.81 o 11 6 1 44.22 25.93 42.88 o 12 6 1 27.84 13.80 41.97 o -11 7 1 5.13 -18.12 32.72 o -10 7 1 481.58 306.92 116.96 o -9 7 1 22.72 -26.62 46.14 o -8 7 1 398.44 455.60 69.77 o -7 7 1 1.74 -30.15 36.96 o -6 7 1 41.04 40.69 42.05 o -5 7 1 504.75 505.43 62.25 o -4 7 1 379.19 425.97 43.95 o -3 7 1 349.66 398.21 42.47 o -2 7 1 235.31 189.64 35.02 o -1 7 1 66.46 69.24 27.74 o 0 7 1 807.06 804.51 42.46 o 1 7 1 7.63 -9.22 27.72 o 2 7 1 553.98 598.52 48.07 o 3 7 1 4.88 5.57 27.95 o 4 7 1 550.87 539.35 47.53 o 5 7 1 66.51 86.33 39.85 o 6 7 1 12.90 30.21 29.86 o 7 7 1 169.07 85.90 46.93 o 8 7 1 348.88 327.96 47.27 o 9 7 1 37.16 83.26 69.78 o 10 7 1 307.14 242.49 60.91 o 11 7 1 1.94 27.10 41.51 o -9 8 1 441.64 564.36 85.91 o -8 8 1 3.78 -4.37 48.81 o -7 8 1 216.54 126.22 70.30 o -6 8 1 187.54 194.87 56.28 o -5 8 1 2.97 5.60 39.72 o -4 8 1 199.46 221.19 82.98 o -3 8 1 4.12 -26.91 27.57 o -2 8 1 384.99 390.19 45.17 o -1 8 1 15.90 -13.66 27.08 o 0 8 1 24.73 21.92 36.26 o 1 8 1 9.99 10.92 31.94 o 2 8 1 698.65 766.58 64.64 o 3 8 1 13.16 32.57 30.74 o 4 8 1 163.48 138.40 35.19 o 5 8 1 30.65 -12.15 30.38 o 6 8 1 23.17 52.66 65.83 o 7 8 1 5.79 29.17 48.63 o 8 8 1 51.06 34.02 52.15 o 9 8 1 174.89 172.80 43.47 o -7 9 1 60.94 89.54 82.17 o -6 9 1 0.14 -11.40 41.66 o -5 9 1 307.61 326.04 108.35 o -4 9 1 2.68 32.05 43.75 o -3 9 1 179.28 167.97 42.25 o -2 9 1 18.27 -4.14 36.64 o -1 9 1 146.28 208.16 49.32 o 0 9 1 178.25 179.21 84.58 o 1 9 1 33.90 26.17 39.27 o 2 9 1 143.30 230.49 54.65 o 3 9 1 0.77 -3.48 31.37 o 4 9 1 77.19 7.29 33.39 o 5 9 1 19.98 1.66 43.94 o 6 9 1 0.06 -37.85 37.85 o 0 10 1 16.71 77.72 70.07 o -14 0 2 0.43 -54.32 61.69 o -12 0 2 19.29 50.54 59.93 o -10 0 2 38.90 34.43 25.23 o -8 0 2 1014.94 1098.01 44.86 o -6 0 2 12.25 20.43 13.71 o -4 0 2 188.41 218.68 20.95 o -2 0 2 1020.85 1196.62 64.63 o 0 0 2 2492.98 3281.34 72.32 o 2 0 2 7885.53 8666.70 125.40 o 4 0 2 143.78 170.10 18.97 o 6 0 2 136.90 157.29 21.93 o 8 0 2 1131.23 1143.19 49.45 o 10 0 2 1692.51 1676.62 83.00 o 12 0 2 3119.18 2982.79 117.19 o 14 0 2 142.41 237.64 81.00 o -15 1 2 5.02 51.13 56.20 o -14 1 2 1153.77 1320.13 98.96 o -13 1 2 0.05 -4.81 43.12 o -12 1 2 1844.66 1833.82 78.47 o -11 1 2 128.36 156.26 31.31 o -10 1 2 8.85 -11.89 21.65 o -9 1 2 97.12 119.50 18.54 o -8 1 2 1337.25 1530.70 36.11 o -7 1 2 9.40 0.74 10.71 o -6 1 2 101.51 74.16 12.40 o -5 1 2 293.86 290.36 14.37 o -4 1 2 1968.47 2464.65 53.82 o -3 1 2 31.81 29.24 8.08 o -2 1 2 624.23 646.81 15.96 o -1 1 2 467.95 539.13 47.80 o 0 1 2 105.89 79.48 11.11 o 1 1 2 3156.08 4090.63 70.46 o 2 1 2 781.86 763.41 37.89 o 3 1 2 4.59 -11.72 11.72 o 4 1 2 25280.70 26029.41 233.67 o 5 1 2 2505.88 2375.98 43.70 o 6 1 2 18354.89 18749.52 158.29 o 7 1 2 171.10 173.76 18.18 o 8 1 2 4459.72 4396.22 65.74 o 9 1 2 493.62 514.16 28.84 o 10 1 2 135.19 84.52 35.70 o 11 1 2 752.57 770.17 73.23 o 12 1 2 4.31 4.14 28.32 o 13 1 2 7.60 39.32 30.26 o 14 1 2 5.60 -55.24 56.22 o 15 1 2 13.42 30.98 70.82 o -15 2 2 107.39 114.71 87.78 o -14 2 2 15.88 -35.03 35.03 o -13 2 2 54.82 14.95 34.19 o -12 2 2 78.93 35.40 33.53 o -11 2 2 492.03 546.97 43.52 o -10 2 2 1000.45 1038.84 51.23 o -9 2 2 387.10 374.16 33.36 o -8 2 2 1874.75 1792.42 44.53 o -7 2 2 823.92 845.82 23.60 o -6 2 2 5309.46 5168.29 75.12 o -5 2 2 1227.50 1220.31 29.62 o -4 2 2 862.96 891.17 28.45 o -3 2 2 1851.05 1944.19 36.23 o -2 2 2 17385.57 17922.57 393.37 o -1 2 2 1346.46 1324.41 50.89 o 0 2 2 23584.69 25926.88 324.76 o 1 2 2 536.66 580.87 25.76 o 2 2 2 5021.06 4603.52 189.55 o 3 2 2 1860.20 1803.92 47.04 o 4 2 2 7451.22 7719.44 176.54 o 5 2 2 3616.48 3542.96 54.91 o 6 2 2 3.59 24.39 14.20 o 7 2 2 1639.10 1695.26 49.97 o 8 2 2 49.09 35.89 13.61 o 9 2 2 117.62 116.89 21.75 o 10 2 2 2209.67 2279.96 92.63 o 11 2 2 29.88 40.12 27.08 o 12 2 2 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