#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:31:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181248 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/26/2232600.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_2232600_Fobs loop_ _publ_author_name 'Wu, Di' 'Hao, Peng-Chao' 'Niu, Yun-Yin' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; 4,5-Dihydro-3a,5a-diazoniapyrene triiodidocuprate(I) ; _journal_coeditor_code BT5714 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1839 _journal_volume 67 _journal_year 2011 _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 98.903 _cell_angle_gamma 90.000 _cell_length_a 7.6018 _cell_length_b 15.0917 _cell_length_c 14.2776 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file bt5714Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 399.76 _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 13146.22 14984.33 527.74 o 4 0 0 6464.70 6726.06 637.23 o 6 0 0 88972.20 90306.43 3906.32 o 8 0 0 2006.87 1958.46 474.97 o 1 1 0 8644.19 9095.00 257.60 o 2 1 0 102265.30 109296.21 3233.26 o 3 1 0 94316.16 92251.90 2738.99 o 4 1 0 2223.82 2114.16 189.34 o 5 1 0 5485.65 5446.25 223.29 o 6 1 0 1875.30 1560.24 152.62 o 7 1 0 5087.62 5394.95 287.72 o 8 1 0 1036.86 862.26 193.11 o 9 1 0 13349.28 13643.92 557.82 o 0 2 0 164.66 75.35 33.42 o 1 2 0 36880.62 37967.88 1000.89 o 2 2 0 159807.95 169807.16 4493.77 o 3 2 0 743.03 964.36 90.86 o 4 2 0 45546.91 47372.77 1286.23 o 5 2 0 31098.15 31465.17 878.60 o 6 2 0 4206.06 4633.10 309.34 o 7 2 0 6924.26 6650.78 318.56 o 8 2 0 12132.85 12459.13 520.58 o 9 2 0 546.91 477.52 207.78 o 1 3 0 28295.80 27383.03 673.65 o 2 3 0 110060.32 114692.16 3005.54 o 3 3 0 853.75 932.50 60.17 o 4 3 0 65457.11 67003.27 1804.64 o 5 3 0 15935.68 15275.68 458.78 o 6 3 0 2037.15 2121.55 252.08 o 7 3 0 2432.78 2818.88 213.37 o 8 3 0 9318.08 9503.39 419.27 o 9 3 0 519.08 508.48 178.06 o 0 4 0 315.13 195.64 71.91 o 1 4 0 59834.23 57150.67 1526.85 o 2 4 0 2918.87 3088.26 112.95 o 3 4 0 4.97 9.53 47.23 o 4 4 0 18276.90 19064.02 492.93 o 5 4 0 16857.37 16188.15 487.48 o 6 4 0 1345.69 1336.85 152.43 o 7 4 0 21716.65 22080.73 762.18 o 8 4 0 491.19 380.64 182.17 o 9 4 0 1128.02 854.32 207.69 o 1 5 0 42987.36 41891.45 1027.22 o 2 5 0 27276.25 26167.44 657.63 o 3 5 0 2666.14 2817.79 197.54 o 4 5 0 39906.16 40308.72 1001.28 o 5 5 0 17526.28 17568.25 526.15 o 6 5 0 7299.97 7719.62 338.26 o 7 5 0 4607.65 4631.83 272.92 o 8 5 0 16045.44 15099.50 581.46 o 9 5 0 239.98 380.60 173.83 o 0 6 0 4528.51 4137.52 278.37 o 1 6 0 22785.12 21773.53 553.35 o 2 6 0 27456.97 27291.97 789.54 o 3 6 0 490.76 560.92 71.67 o 4 6 0 4834.84 5018.13 241.05 o 5 6 0 12874.99 12326.51 454.96 o 6 6 0 9481.02 9371.01 331.28 o 7 6 0 12171.55 11648.74 467.05 o 8 6 0 10820.47 10098.96 442.74 o 9 6 0 1.32 -76.30 165.11 o 1 7 0 1985.00 1927.52 96.08 o 2 7 0 13562.05 13191.39 357.77 o 3 7 0 72494.59 73200.21 2230.56 o 4 7 0 7878.73 7854.77 272.11 o 5 7 0 1492.37 1506.41 129.53 o 6 7 0 359.55 233.39 102.34 o 7 7 0 739.31 890.45 159.92 o 8 7 0 561.50 578.19 167.86 o 9 7 0 14130.11 15274.01 705.93 o 0 8 0 126785.59 133102.92 4556.70 o 1 8 0 3254.72 2951.40 129.09 o 2 8 0 177.88 118.20 59.46 o 3 8 0 1550.24 1526.77 205.54 o 4 8 0 799.74 1091.01 100.43 o 5 8 0 4268.53 4450.26 301.46 o 6 8 0 56559.45 55139.66 1706.61 o 7 8 0 72.76 80.53 160.74 o 8 8 0 707.77 698.40 199.70 o 1 9 0 35799.56 33232.46 1903.79 o 2 9 0 151.07 113.26 66.70 o 3 9 0 36111.46 34798.26 1023.65 o 4 9 0 3725.57 3626.63 166.94 o 5 9 0 8726.90 8726.86 321.83 o 6 9 0 2403.27 2616.85 253.28 o 7 9 0 8431.44 7963.70 431.52 o 8 9 0 998.94 713.81 208.98 o 0 10 0 16381.87 17360.48 668.16 o 1 10 0 16494.22 16313.15 487.85 o 2 10 0 39775.92 39222.13 982.35 o 3 10 0 44.65 34.37 95.37 o 4 10 0 51228.79 51036.82 1439.80 o 5 10 0 6024.38 5919.98 297.79 o 6 10 0 667.40 729.47 180.19 o 7 10 0 2402.33 2219.96 256.16 o 8 10 0 4071.71 4341.63 353.21 o 1 11 0 10856.30 11210.97 428.23 o 2 11 0 33967.71 33631.91 1100.71 o 3 11 0 7187.47 7522.19 295.80 o 4 11 0 18285.30 19097.97 584.79 o 5 11 0 2527.03 2744.22 343.41 o 6 11 0 451.66 388.83 153.52 o 7 11 0 5499.85 5676.01 387.28 o 8 11 0 5080.50 5437.11 398.89 o 0 12 0 10328.59 11237.83 615.08 o 1 12 0 41333.36 41937.49 1307.61 o 2 12 0 4512.91 4631.94 354.71 o 3 12 0 452.72 386.61 119.68 o 4 12 0 2733.72 2815.67 188.22 o 5 12 0 20659.43 20153.69 928.26 o 6 12 0 3533.17 3177.78 271.85 o 7 12 0 4492.92 4526.63 361.30 o 1 13 0 16690.80 18051.02 631.97 o 2 13 0 26580.04 26207.40 1398.63 o 3 13 0 13.14 -165.14 110.09 o 4 13 0 13107.27 14497.50 486.33 o 5 13 0 3083.84 3321.05 254.75 o 6 13 0 192.45 130.42 168.22 o 7 13 0 4376.96 4828.31 469.06 o 0 14 0 23397.42 25450.57 1467.42 o 1 14 0 10157.23 10458.05 425.31 o 2 14 0 739.61 835.78 163.03 o 3 14 0 97.31 74.15 257.11 o 4 14 0 2395.68 2250.21 193.57 o 5 14 0 3969.57 4090.64 289.55 o 6 14 0 6721.00 7137.06 615.77 o 1 15 0 162.59 343.98 195.72 o 2 15 0 589.51 447.34 165.00 o 3 15 0 34515.06 32701.38 2841.32 o 4 15 0 2113.54 2064.24 274.72 o 5 15 0 175.10 28.03 212.61 o 6 15 0 289.74 16.38 225.62 o 0 16 0 15267.11 16391.21 855.27 o 1 16 0 0.96 10.64 146.51 o 2 16 0 1177.39 1072.57 183.01 o 3 16 0 424.28 370.72 170.62 o 4 16 0 120.60 165.42 224.35 o 5 16 0 295.08 255.56 238.57 o 1 17 0 6596.30 6995.89 359.00 o 2 17 0 369.16 393.74 197.03 o 3 17 0 1934.78 1923.17 228.15 o 4 17 0 539.15 715.27 250.14 o 0 18 0 169.28 -164.65 527.95 o 1 18 0 828.43 701.68 189.08 o 2 18 0 6706.70 6675.69 367.55 o 3 18 0 825.68 1228.99 215.59 o 1 19 0 1353.42 1335.52 211.15 o 2 19 0 1512.53 1615.44 225.04 o -9 0 1 1587.05 1658.15 294.02 o -7 0 1 5902.32 5119.06 554.43 o -5 0 1 49646.43 49872.24 2183.29 o -3 0 1 3610.11 3190.26 237.75 o -1 0 1 23628.93 23521.61 1008.62 o 1 0 1 32569.91 33858.60 2385.33 o 3 0 1 1443.05 1791.09 107.72 o 5 0 1 16691.23 16494.86 615.97 o 7 0 1 1252.68 1325.57 333.75 o 9 0 1 130.02 -3.10 222.64 o -9 1 1 1721.50 1451.54 197.31 o -8 1 1 7414.84 7349.92 412.36 o -7 1 1 20918.25 20379.83 708.46 o -6 1 1 1055.85 1199.16 142.27 o -5 1 1 7380.86 7809.36 358.68 o -4 1 1 19647.31 20325.84 636.45 o -3 1 1 364.90 534.08 54.85 o -2 1 1 101460.33 99585.13 3939.79 o -1 1 1 30781.28 32020.35 854.50 o 0 1 1 281.15 262.75 24.39 o 1 1 1 12901.53 13079.76 359.07 o 2 1 1 82583.42 89104.79 2340.06 o 3 1 1 273.20 194.16 39.39 o 4 1 1 11696.37 11726.26 342.13 o 5 1 1 13377.23 13462.68 454.19 o 6 1 1 1239.17 1201.93 142.56 o 7 1 1 12877.31 12808.84 493.44 o 8 1 1 1715.87 1821.84 250.35 o 9 1 1 3362.09 3340.69 341.80 o -9 2 1 36.88 114.74 183.98 o -8 2 1 3854.27 3718.10 366.42 o -7 2 1 10340.56 10474.98 420.08 o -6 2 1 97.97 30.98 126.05 o -5 2 1 5871.46 5686.06 210.76 o -4 2 1 80375.29 82318.15 2204.18 o -3 2 1 1093.25 1263.22 85.70 o -2 2 1 38228.57 40104.84 1199.57 o -1 2 1 7496.61 7814.58 201.25 o 0 2 1 40603.01 41894.50 1099.97 o 1 2 1 8593.92 8660.34 223.48 o 2 2 1 45521.98 46473.20 1246.43 o 3 2 1 51.23 115.45 34.91 o 4 2 1 51609.36 53685.93 1312.24 o 5 2 1 251.80 166.87 108.11 o 6 2 1 165.44 233.58 116.93 o 7 2 1 3785.87 3759.68 240.35 o 8 2 1 400.55 348.77 150.76 o 9 2 1 7.70 253.56 193.93 o -9 3 1 13719.76 13713.08 560.07 o -8 3 1 1437.84 1644.61 191.13 o -7 3 1 1079.08 1289.75 159.92 o -6 3 1 2542.65 2654.66 189.30 o -5 3 1 648.98 684.18 178.37 o -4 3 1 13734.80 14850.06 436.23 o -3 3 1 59542.66 59788.29 1452.07 o -2 3 1 3327.31 3807.61 124.14 o -1 3 1 7616.81 7955.15 232.63 o 0 3 1 411.71 465.53 50.77 o 1 3 1 1439.60 1448.87 63.54 o 2 3 1 2125.05 2365.54 99.34 o 3 3 1 36252.09 34955.98 952.96 o 4 3 1 4920.69 5158.73 167.44 o 5 3 1 4.30 -64.01 67.69 o 6 3 1 1128.97 1393.96 156.51 o 7 3 1 984.89 1124.43 158.54 o 8 3 1 157.24 117.87 143.90 o 9 3 1 4239.03 4140.91 297.33 o -9 4 1 1688.72 1662.16 217.63 o -8 4 1 528.01 343.81 145.35 o -7 4 1 837.48 959.60 150.67 o -6 4 1 81520.10 82964.24 2551.44 o -5 4 1 190.35 318.76 144.34 o -4 4 1 10344.74 11345.21 350.22 o -3 4 1 6406.46 6658.98 197.16 o -2 4 1 4460.27 4348.99 139.35 o -1 4 1 498.14 464.27 45.25 o 0 4 1 139867.23 138098.16 4914.09 o 1 4 1 8192.36 9025.34 243.83 o 2 4 1 3854.07 4290.50 137.10 o 3 4 1 24.61 58.34 39.75 o 4 4 1 13503.04 13173.62 396.20 o 5 4 1 44.50 -1.37 74.23 o 6 4 1 32954.40 33315.03 1081.35 o 7 4 1 48.23 126.68 128.06 o 8 4 1 1307.71 1342.98 185.71 o 9 4 1 507.25 543.88 183.21 o -9 5 1 11183.53 10974.62 529.48 o -8 5 1 2279.67 1905.14 202.41 o -7 5 1 1062.15 1096.84 155.78 o -6 5 1 1049.06 933.59 141.52 o -5 5 1 9766.78 10202.02 337.53 o -4 5 1 4157.98 4515.13 208.36 o -3 5 1 13189.18 12345.19 335.59 o -2 5 1 3270.28 2893.92 112.05 o -1 5 1 2760.66 2540.92 101.57 o 0 5 1 1853.52 1675.90 92.19 o 1 5 1 192.29 286.75 42.40 o 2 5 1 1044.68 1130.37 67.63 o 3 5 1 3533.11 3552.82 193.41 o 4 5 1 2856.82 2808.81 124.72 o 5 5 1 4416.12 4120.20 189.68 o 6 5 1 9.85 -98.52 110.37 o 7 5 1 274.03 251.35 130.48 o 8 5 1 1.06 179.27 167.65 o 9 5 1 2171.43 2258.27 242.82 o -9 6 1 417.80 -26.61 164.49 o -8 6 1 21925.58 20343.58 733.99 o -7 6 1 2692.48 2679.00 212.74 o -6 6 1 101.77 -20.21 92.35 o -5 6 1 4546.01 3674.27 697.49 o -4 6 1 19904.63 20641.94 539.15 o -3 6 1 178.60 183.97 45.79 o -2 6 1 60345.91 61928.38 1663.52 o -1 6 1 898.46 987.22 97.29 o 0 6 1 2779.63 2606.88 164.33 o 1 6 1 5463.70 5453.11 195.99 o 2 6 1 32735.21 32554.20 811.33 o 3 6 1 8722.50 8973.11 260.36 o 4 6 1 13358.40 13149.69 365.24 o 5 6 1 97.24 140.60 88.65 o 6 6 1 1077.07 880.65 114.95 o 7 6 1 1553.17 1365.36 173.42 o 8 6 1 8687.66 8200.46 388.41 o 9 6 1 2769.10 2163.97 347.24 o -9 7 1 308.18 342.32 205.74 o -8 7 1 8018.46 7989.03 381.88 o -7 7 1 5451.09 4957.14 283.20 o -6 7 1 1158.33 1168.59 128.40 o -5 7 1 12136.99 13297.96 453.01 o -4 7 1 13587.07 13369.63 410.20 o -3 7 1 560.75 546.57 70.88 o -2 7 1 7522.08 7303.26 222.66 o -1 7 1 7794.73 6563.17 207.67 o 0 7 1 32.09 201.32 69.50 o 1 7 1 22730.34 21494.04 779.84 o 2 7 1 2.33 -67.78 48.68 o 3 7 1 1.64 -42.43 59.46 o 4 7 1 7196.69 7020.06 282.47 o 5 7 1 2319.32 2701.60 181.87 o 6 7 1 4027.36 3573.49 275.02 o 7 7 1 9602.46 9638.46 415.05 o 8 7 1 944.31 1196.10 219.23 o 9 7 1 413.42 416.39 215.72 o -8 8 1 3205.98 2739.70 368.64 o -7 8 1 10410.92 9957.32 424.26 o -6 8 1 1981.27 1597.47 201.15 o -5 8 1 11665.91 11925.80 511.69 o -4 8 1 1053.18 945.07 98.34 o -3 8 1 9.10 12.34 66.42 o -2 8 1 1921.31 2040.76 106.41 o -1 8 1 8556.74 7528.08 463.02 o 0 8 1 32220.50 33190.00 836.15 o 1 8 1 13923.70 12566.50 501.06 o 2 8 1 5084.07 5395.81 435.13 o 3 8 1 2385.72 2173.48 118.22 o 4 8 1 2210.77 2226.58 146.12 o 5 8 1 2226.10 2333.59 158.72 o 6 8 1 2461.23 2667.69 227.03 o 7 8 1 2026.78 2188.32 240.66 o 8 8 1 6297.15 6117.25 401.24 o -8 9 1 4439.27 5227.65 373.76 o -7 9 1 5610.63 5593.32 546.54 o -6 9 1 387.76 143.38 95.43 o -5 9 1 9257.33 8815.51 369.50 o -4 9 1 12542.38 12293.97 390.93 o -3 9 1 13211.25 13192.17 372.31 o -2 9 1 23047.07 23011.59 770.96 o -1 9 1 23986.90 22912.41 790.16 o 0 9 1 479.37 512.86 70.54 o 1 9 1 966.24 895.84 102.66 o 2 9 1 24477.56 22803.49 859.97 o 3 9 1 12503.44 11434.97 336.27 o 4 9 1 4139.51 4206.69 240.00 o 5 9 1 23990.91 24662.94 818.60 o 6 9 1 424.04 337.10 133.61 o 7 9 1 291.96 281.92 179.54 o 8 9 1 1616.38 1549.61 253.26 o -8 10 1 520.54 505.66 210.08 o -7 10 1 3100.77 3031.80 278.53 o -6 10 1 4616.90 4319.17 262.38 o -5 10 1 12317.97 12429.20 673.23 o -4 10 1 5822.39 5710.70 223.40 o -3 10 1 495.92 530.39 91.31 o -2 10 1 211.29 59.97 103.25 o -1 10 1 23553.39 23251.11 612.14 o 0 10 1 2756.53 2749.46 134.92 o 1 10 1 14804.11 13528.61 617.35 o 2 10 1 5549.85 5292.75 235.44 o 3 10 1 4817.41 4974.80 453.83 o 4 10 1 11.56 105.47 106.47 o 5 10 1 5596.99 5726.39 296.32 o 6 10 1 380.06 513.16 151.08 o 7 10 1 724.41 569.42 196.30 o 8 10 1 2112.74 2014.81 273.27 o -8 11 1 440.35 819.85 231.21 o -7 11 1 137.83 245.15 186.40 o -6 11 1 13.61 65.18 140.88 o -5 11 1 6755.87 6754.74 327.45 o -4 11 1 2867.89 2725.32 177.02 o -3 11 1 53385.11 56284.75 1537.75 o -2 11 1 6974.51 8557.20 541.79 o -1 11 1 564.86 575.75 89.02 o 0 11 1 1382.20 1432.66 127.73 o 1 11 1 3913.60 3199.01 249.03 o 2 11 1 9833.44 9405.49 340.77 o 3 11 1 36180.43 36243.07 1023.64 o 4 11 1 1638.26 1690.35 153.66 o 5 11 1 1390.33 1337.98 174.64 o 6 11 1 4763.54 4555.64 281.44 o 7 11 1 2457.74 3025.10 298.40 o -7 12 1 1058.78 1017.91 243.58 o -6 12 1 19037.77 19369.69 857.08 o -5 12 1 0.40 -157.06 135.15 o -4 12 1 2573.71 2446.31 177.89 o -3 12 1 3596.40 3463.53 200.38 o -2 12 1 1071.13 877.80 129.78 o -1 12 1 1803.66 1882.51 189.62 o 0 12 1 48295.59 52300.34 1437.87 o 1 12 1 853.05 989.76 131.18 o 2 12 1 45.24 -83.16 108.82 o 3 12 1 1394.88 1427.06 154.81 o 4 12 1 273.21 216.38 143.18 o 5 12 1 2894.24 2943.47 230.71 o 6 12 1 10493.06 10926.67 466.45 o 7 12 1 270.60 199.42 208.55 o -7 13 1 6052.52 6262.34 463.88 o -6 13 1 2676.50 2566.96 240.22 o -5 13 1 5981.60 6560.97 344.98 o -4 13 1 51.78 29.60 121.10 o -3 13 1 5582.22 5718.89 266.75 o -2 13 1 6940.35 6597.23 393.58 o -1 13 1 15124.17 15857.51 570.74 o 0 13 1 3548.72 3514.95 234.14 o 1 13 1 13427.84 14659.15 537.86 o 2 13 1 386.71 250.89 119.46 o 3 13 1 2713.93 2620.24 191.14 o 4 13 1 1877.87 1977.50 238.02 o 5 13 1 2478.51 2389.89 226.38 o 6 13 1 15.12 -145.76 167.81 o 7 13 1 3126.31 3275.50 334.79 o -6 14 1 74.42 281.38 183.27 o -5 14 1 6585.68 6852.15 878.33 o -4 14 1 6299.88 6090.37 328.10 o -3 14 1 5799.24 5394.76 623.15 o -2 14 1 19493.31 19531.67 682.11 o -1 14 1 2708.62 2523.04 210.42 o 0 14 1 743.58 774.56 157.31 o 1 14 1 9602.35 10082.11 417.96 o 2 14 1 6288.56 6335.50 400.03 o 3 14 1 1387.93 1337.73 161.94 o 4 14 1 9482.08 9906.52 385.91 o 5 14 1 681.01 509.62 184.52 o 6 14 1 481.55 39.30 205.96 o -6 15 1 657.07 769.89 251.53 o -5 15 1 6622.26 6961.28 621.90 o -4 15 1 2370.82 1996.89 275.05 o -3 15 1 503.34 439.58 165.05 o -2 15 1 6620.22 6739.90 339.26 o -1 15 1 946.32 991.02 171.84 o 0 15 1 958.43 1318.34 181.63 o 1 15 1 2238.12 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