#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215163.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_2215163_Fobs loop_ _publ_author_name 'Yousefi, Mohammad' 'Amani, Vahid' 'Khavasi, Hamid Reza' _publ_section_title ; 1,10-Diazonia-18-crown-6 dichloride ; _journal_coeditor_code HK2305 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3782 _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 90.701 _cell_angle_gamma 90.000 _cell_length_a 9.5461 _cell_length_b 5.6297 _cell_length_c 15.6880 _exptl_crystal_F_000 414.00 _reflns_d_resolution_high 0.7603 _[local]_cod_data_source_file hk2305Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KH47H IN P2(1)/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.67 _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 1087.11 975.42 8.57 o 4 0 0 2.51 2.42 3.40 o 6 0 0 663.13 645.10 6.14 o 8 0 0 831.23 798.80 7.49 o 10 0 0 1.78 1.63 5.60 o 12 0 0 0.65 0.10 7.37 o 1 1 0 136.34 152.87 4.12 o 2 1 0 234.91 244.51 3.56 o 3 1 0 8.85 6.76 2.16 o 4 1 0 748.29 738.68 10.61 o 5 1 0 6.54 5.36 2.07 o 6 1 0 37.68 34.38 2.59 o 7 1 0 814.16 786.01 9.82 o 8 1 0 31.25 31.20 2.96 o 9 1 0 189.84 183.55 1.81 o 10 1 0 107.53 111.10 1.92 o 11 1 0 16.18 17.25 1.57 o 12 1 0 0.25 7.79 4.17 o 0 2 0 636.55 663.82 5.60 o 1 2 0 491.91 513.52 3.48 o 2 2 0 181.90 195.77 2.49 o 3 2 0 798.14 750.25 8.45 o 4 2 0 148.61 149.93 2.05 o 5 2 0 496.84 507.09 9.35 o 6 2 0 15.04 14.37 2.07 o 7 2 0 70.35 68.40 1.58 o 8 2 0 179.12 173.62 5.37 o 9 2 0 861.62 839.28 12.34 o 10 2 0 2.19 4.81 2.64 o 11 2 0 65.17 66.40 4.41 o 12 2 0 17.85 25.05 3.14 o 1 3 0 686.79 657.32 7.63 o 2 3 0 16.77 11.87 1.44 o 3 3 0 0.43 0.72 1.61 o 4 3 0 3023.36 3047.81 32.96 o 5 3 0 681.04 719.91 16.13 o 6 3 0 55.58 59.63 1.59 o 7 3 0 87.49 87.35 1.82 o 8 3 0 10.09 12.94 1.61 o 9 3 0 47.73 47.81 2.38 o 10 3 0 69.03 73.41 2.36 o 11 3 0 0.21 3.78 2.22 o 0 4 0 771.37 762.06 7.48 o 1 4 0 45.59 47.41 1.62 o 2 4 0 122.78 119.57 1.90 o 3 4 0 342.50 335.86 3.43 o 4 4 0 143.46 147.47 1.85 o 5 4 0 12.63 11.40 1.77 o 6 4 0 244.62 251.22 4.79 o 7 4 0 31.76 28.76 2.84 o 8 4 0 231.42 221.05 3.44 o 9 4 0 108.17 110.64 2.05 o 10 4 0 1.02 5.20 1.84 o 1 5 0 450.58 441.83 4.47 o 2 5 0 518.14 509.78 7.73 o 3 5 0 236.85 239.87 4.52 o 4 5 0 69.71 75.19 1.79 o 5 5 0 76.18 74.41 3.01 o 6 5 0 147.90 150.87 4.58 o 7 5 0 231.89 230.72 5.19 o 8 5 0 4.29 8.41 1.90 o 9 5 0 4.94 6.32 2.64 o 0 6 0 119.23 121.58 2.86 o 1 6 0 316.13 311.49 3.54 o 2 6 0 0.04 1.32 1.74 o 3 6 0 39.27 45.64 1.71 o 4 6 0 1.98 4.06 2.59 o 5 6 0 331.27 338.01 6.02 o 6 6 0 1.50 4.14 3.12 o 7 6 0 0.14 2.91 1.96 o 1 7 0 7.58 12.23 1.87 o 2 7 0 233.52 235.42 5.80 o 3 7 0 0.35 -0.30 2.52 o 4 7 0 71.13 72.01 3.17 o -11 0 1 2348.10 2339.88 7.24 o -9 0 1 0.15 4.36 2.07 o -7 0 1 93.17 97.41 2.57 o -5 0 1 1076.12 1033.91 5.37 o -3 0 1 1879.12 1863.36 11.34 o -1 0 1 1530.92 1501.16 12.48 o 1 0 1 497.06 467.57 7.96 o 3 0 1 2609.24 2578.64 13.51 o 5 0 1 115.53 104.85 4.38 o 7 0 1 4.73 1.30 2.23 o 9 0 1 1295.53 1268.93 7.41 o 11 0 1 86.41 79.08 3.11 o -12 1 1 17.87 24.30 4.39 o -11 1 1 66.86 64.20 1.69 o -10 1 1 107.76 110.09 3.64 o -9 1 1 39.90 40.31 1.70 o -8 1 1 62.50 55.02 3.63 o -7 1 1 377.58 372.54 5.63 o -6 1 1 387.51 368.05 6.02 o -5 1 1 15.16 13.02 1.72 o -4 1 1 2099.51 2148.15 29.21 o -3 1 1 150.43 152.88 2.90 o -2 1 1 38.43 37.34 3.03 o -1 1 1 1485.62 1575.30 9.30 o 0 1 1 740.55 674.14 5.71 o 1 1 1 939.91 846.10 5.54 o 3 1 1 376.38 411.78 3.56 o 4 1 1 35.71 52.31 2.36 o 5 1 1 638.97 649.22 10.86 o 6 1 1 25.95 23.95 2.32 o 7 1 1 624.73 625.20 4.85 o 8 1 1 2.64 9.16 1.81 o 9 1 1 107.84 102.58 5.57 o 10 1 1 79.93 82.55 1.59 o 11 1 1 66.97 65.59 2.11 o 12 1 1 37.46 38.05 1.68 o -12 2 1 2.73 5.49 4.74 o -11 2 1 15.01 14.75 1.69 o -10 2 1 122.73 124.97 2.30 o -9 2 1 8.44 11.10 1.71 o -8 2 1 109.65 112.57 3.32 o -7 2 1 292.05 287.57 7.15 o -6 2 1 281.64 268.71 2.47 o -5 2 1 43.25 44.54 2.23 o -4 2 1 302.63 293.58 2.29 o -3 2 1 631.25 677.33 6.81 o -2 2 1 3220.88 3185.04 33.11 o -1 2 1 59.88 53.45 2.88 o 0 2 1 1929.44 1970.53 5.88 o 1 2 1 2.98 13.49 4.57 o 2 2 1 220.64 215.90 2.83 o 3 2 1 231.29 246.80 5.18 o 4 2 1 82.96 68.30 2.29 o 5 2 1 56.58 66.47 5.95 o 6 2 1 1264.75 1230.22 25.79 o 7 2 1 26.38 24.07 2.90 o 8 2 1 464.49 456.40 10.53 o 9 2 1 310.11 303.87 4.91 o 10 2 1 64.83 63.09 3.38 o 11 2 1 0.20 3.99 1.86 o 12 2 1 127.90 125.71 2.78 o -11 3 1 103.03 106.82 3.51 o -10 3 1 19.73 16.82 1.64 o -9 3 1 0.12 7.01 2.06 o -8 3 1 0.37 0.74 1.97 o -7 3 1 2059.82 2011.08 20.38 o -6 3 1 885.68 850.68 4.66 o -5 3 1 133.66 150.84 1.97 o -4 3 1 0.70 2.50 1.65 o -3 3 1 94.84 100.86 2.27 o -2 3 1 232.68 229.22 2.24 o -1 3 1 1065.38 1018.22 9.39 o 0 3 1 0.73 -0.10 1.66 o 1 3 1 110.23 107.87 1.88 o 2 3 1 315.68 307.41 2.34 o 3 3 1 0.05 0.41 1.97 o 4 3 1 353.94 366.18 5.44 o 5 3 1 369.85 345.99 4.97 o 6 3 1 551.07 553.83 5.50 o 7 3 1 222.87 220.90 7.03 o 8 3 1 183.45 188.38 3.03 o 9 3 1 29.64 28.42 2.04 o 10 3 1 60.74 64.01 1.56 o 11 3 1 105.04 99.58 5.77 o -10 4 1 4.48 10.50 1.72 o -9 4 1 76.10 74.83 1.98 o -8 4 1 70.21 71.12 3.18 o -7 4 1 7.29 5.19 1.80 o -6 4 1 9.27 11.46 2.55 o -5 4 1 929.98 941.62 22.45 o -4 4 1 197.37 197.25 2.02 o -3 4 1 227.32 220.78 2.41 o -2 4 1 250.74 252.11 4.22 o -1 4 1 28.14 27.13 1.69 o 0 4 1 3.46 6.64 2.39 o 1 4 1 897.28 872.28 10.92 o 2 4 1 67.36 76.95 1.76 o 3 4 1 765.68 771.61 5.97 o 4 4 1 886.19 887.77 7.96 o 5 4 1 316.73 318.10 4.02 o 6 4 1 562.49 567.85 16.82 o 7 4 1 90.09 93.60 1.78 o 8 4 1 12.71 15.58 4.47 o 9 4 1 436.47 439.23 11.38 o 10 4 1 4.68 9.33 1.76 o -9 5 1 184.49 178.12 2.74 o -8 5 1 82.68 85.85 5.19 o -7 5 1 111.17 106.62 3.61 o -6 5 1 130.98 132.90 4.28 o -5 5 1 8.38 13.79 2.83 o -4 5 1 152.92 153.13 3.60 o -3 5 1 3.11 7.35 1.74 o -2 5 1 4.51 7.65 1.67 o -1 5 1 3.60 3.35 1.42 o 0 5 1 2.89 3.82 2.16 o 1 5 1 346.34 342.48 2.37 o 2 5 1 609.21 591.04 9.33 o 3 5 1 108.34 107.68 2.68 o 4 5 1 285.40 278.96 3.70 o 5 5 1 32.83 25.99 1.49 o 6 5 1 8.86 6.18 1.59 o 7 5 1 270.09 256.34 4.54 o 8 5 1 162.77 166.63 5.95 o 9 5 1 0.00 4.14 1.77 o -7 6 1 14.01 15.37 1.75 o -6 6 1 316.33 309.90 3.90 o -5 6 1 1.93 4.88 2.93 o -4 6 1 80.99 80.66 1.72 o -3 6 1 114.71 118.52 5.94 o -2 6 1 369.97 368.22 13.53 o -1 6 1 36.90 43.05 1.90 o 0 6 1 473.35 463.97 3.76 o 1 6 1 142.75 135.44 3.07 o 2 6 1 188.31 180.30 2.71 o 3 6 1 21.12 22.68 1.83 o 4 6 1 205.85 209.93 7.28 o 5 6 1 1.59 6.91 4.41 o 6 6 1 43.91 49.38 2.32 o 7 6 1 1.77 3.26 1.75 o -4 7 1 22.64 24.31 3.32 o -3 7 1 79.79 72.07 4.94 o -2 7 1 39.97 38.02 2.32 o -1 7 1 34.13 38.23 1.75 o 0 7 1 372.01 372.99 6.63 o 1 7 1 50.12 54.16 3.09 o 2 7 1 2.40 2.72 3.24 o 3 7 1 20.93 21.53 1.77 o 4 7 1 20.63 17.79 2.02 o -12 0 2 25.07 18.52 5.75 o -10 0 2 5.00 1.92 2.58 o -8 0 2 1028.39 1011.78 19.81 o -6 0 2 148.77 143.43 3.18 o -4 0 2 1185.47 1182.51 8.38 o -2 0 2 7073.15 7677.04 24.98 o 0 0 2 229.90 199.05 7.33 o 2 0 2 1423.33 1325.99 9.26 o 4 0 2 3427.26 3344.49 79.94 o 6 0 2 216.54 188.98 7.93 o 8 0 2 39.95 39.43 2.87 o 10 0 2 71.87 80.35 2.75 o 12 0 2 168.49 168.53 2.84 o -12 1 2 236.53 227.68 6.14 o -11 1 2 14.62 18.73 1.74 o -10 1 2 57.00 65.26 4.80 o -9 1 2 724.85 705.45 15.17 o -8 1 2 47.49 52.23 2.48 o -7 1 2 103.87 110.79 2.72 o -6 1 2 440.03 411.92 4.09 o -5 1 2 79.31 70.30 2.47 o -4 1 2 1629.78 1682.85 9.36 o -3 1 2 26.43 28.92 2.69 o -2 1 2 3304.15 3169.07 23.05 o -1 1 2 58.53 47.19 3.60 o 0 1 2 151.11 156.81 4.16 o 1 1 2 4076.93 3917.56 11.95 o 3 1 2 384.71 384.02 3.30 o 4 1 2 404.11 391.23 2.97 o 5 1 2 2408.52 2435.70 24.33 o 6 1 2 10.87 7.53 1.71 o 7 1 2 1.74 4.09 1.89 o 8 1 2 210.34 195.06 1.84 o 9 1 2 3.37 4.89 2.57 o 10 1 2 528.63 525.00 5.74 o 11 1 2 719.76 713.62 11.48 o 12 1 2 11.91 14.25 3.21 o -12 2 2 6.11 6.24 2.30 o -11 2 2 478.48 485.42 7.93 o -10 2 2 0.07 -1.00 4.53 o -9 2 2 65.56 67.17 2.10 o -8 2 2 133.75 142.26 3.85 o -7 2 2 93.88 98.93 2.99 o -6 2 2 12.43 18.65 1.75 o -5 2 2 1720.25 1688.70 27.67 o -4 2 2 3.88 6.68 1.74 o -3 2 2 966.18 943.55 12.10 o -2 2 2 2426.56 2534.80 24.32 o -1 2 2 514.86 498.63 5.48 o 0 2 2 139.21 150.53 2.82 o 1 2 2 2212.68 2245.16 17.50 o 2 2 2 86.44 93.15 3.00 o 3 2 2 0.58 4.05 2.23 o 4 2 2 247.09 279.39 2.60 o 5 2 2 69.42 66.99 2.04 o 6 2 2 0.03 -0.27 1.87 o 7 2 2 665.19 648.68 15.49 o 8 2 2 12.18 12.34 1.73 o 9 2 2 769.08 751.83 10.90 o 10 2 2 34.40 34.85 1.73 o 11 2 2 15.85 21.64 3.50 o -11 3 2 37.82 41.14 2.02 o -10 3 2 26.71 30.89 1.89 o -9 3 2 170.28 174.29 8.40 o -8 3 2 17.93 18.98 2.17 o -7 3 2 241.28 218.84 4.21 o -6 3 2 41.19 42.59 1.71 o -5 3 2 421.72 435.32 4.78 o -4 3 2 256.90 256.39 6.01 o -3 3 2 1344.28 1397.84 10.38 o -2 3 2 17.44 19.03 1.73 o -1 3 2 34.21 26.72 1.63 o 0 3 2 443.06 419.95 5.03 o 1 3 2 0.93 3.56 1.72 o 2 3 2 1308.94 1274.15 8.12 o 3 3 2 542.79 547.34 5.86 o 4 3 2 77.68 84.43 1.88 o 5 3 2 3.46 7.12 1.62 o 6 3 2 412.77 410.15 10.12 o 7 3 2 2.00 6.75 1.68 o 8 3 2 551.22 544.56 7.22 o 9 3 2 6.78 13.14 1.79 o 10 3 2 67.29 61.89 2.81 o 11 3 2 69.02 65.79 2.01 o -10 4 2 235.37 228.76 9.32 o -9 4 2 93.95 91.68 2.36 o -8 4 2 152.98 157.97 4.68 o -7 4 2 347.21 352.48 6.51 o -6 4 2 111.92 108.97 3.19 o -5 4 2 419.38 410.79 4.84 o -4 4 2 384.39 380.87 4.60 o -3 4 2 12.15 13.79 2.64 o -2 4 2 552.44 554.38 4.35 o -1 4 2 10.74 12.26 1.64 o 0 4 2 678.65 664.06 5.81 o 1 4 2 65.56 67.58 3.26 o 2 4 2 13.20 14.14 1.79 o 3 4 2 26.54 23.35 1.83 o 4 4 2 881.47 899.92 16.41 o 5 4 2 2.60 5.77 1.59 o 6 4 2 1021.64 1035.39 10.59 o 7 4 2 7.57 12.01 2.07 o 8 4 2 143.39 142.10 2.44 o 9 4 2 0.02 4.00 1.84 o 10 4 2 122.42 120.72 1.90 o -9 5 2 183.08 178.05 7.28 o -8 5 2 24.82 26.45 1.63 o -7 5 2 388.23 375.71 5.68 o -6 5 2 1.89 6.57 2.14 o -5 5 2 9.02 11.81 3.54 o -4 5 2 253.21 252.24 5.58 o -3 5 2 707.79 703.24 3.04 o -2 5 2 88.38 91.52 1.77 o -1 5 2 182.93 179.39 2.66 o 0 5 2 44.09 39.67 1.83 o 1 5 2 48.66 50.24 1.83 o 2 5 2 93.30 91.18 1.96 o 3 5 2 366.93 358.61 2.21 o 4 5 2 191.22 189.69 3.19 o 5 5 2 441.44 437.32 2.50 o 6 5 2 147.40 151.39 4.30 o 7 5 2 0.04 2.78 2.31 o 8 5 2 35.60 39.12 2.65 o 9 5 2 11.88 14.15 3.12 o -7 6 2 66.66 73.71 1.96 o -6 6 2 0.68 1.53 1.93 o -5 6 2 171.24 172.48 4.08 o -4 6 2 0.01 1.43 3.34 o -3 6 2 78.02 77.61 1.93 o -2 6 2 0.01 2.41 1.94 o -1 6 2 2.55 5.80 1.75 o 0 6 2 2.70 5.82 2.69 o 1 6 2 8.25 11.84 2.08 o 2 6 2 195.15 184.45 2.59 o 3 6 2 306.39 301.99 5.48 o 4 6 2 155.31 152.20 4.06 o 5 6 2 115.04 111.44 3.53 o 6 6 2 11.98 14.81 1.66 o 7 6 2 40.78 45.49 3.75 o -3 7 2 220.47 203.97 8.76 o -2 7 2 10.57 10.75 1.57 o -1 7 2 13.64 19.12 2.41 o 0 7 2 309.65 314.36 6.61 o 1 7 2 68.55 74.08 3.29 o 2 7 2 175.47 166.15 2.67 o 3 7 2 30.79 30.33 2.08 o -11 0 3 6.48 6.70 2.21 o -9 0 3 20.88 34.66 10.25 o -7 0 3 335.76 321.77 3.66 o -5 0 3 1366.53 1354.46 5.40 o -3 0 3 649.56 639.13 5.54 o -1 0 3 802.95 756.17 15.08 o 1 0 3 132.59 204.40 6.20 o 3 0 3 2045.61 2012.77 12.40 o 5 0 3 1227.52 1218.92 40.45 o 7 0 3 2219.09 2219.31 73.18 o 9 0 3 93.75 99.90 2.78 o 11 0 3 18.00 18.75 1.92 o -12 1 3 29.10 34.23 6.24 o -11 1 3 34.79 35.56 1.61 o -10 1 3 119.86 122.91 4.65 o -9 1 3 1231.18 1207.60 17.03 o -8 1 3 57.61 59.70 1.43 o -7 1 3 1.66 9.65 1.86 o -6 1 3 1552.17 1567.91 4.74 o -5 1 3 9.16 8.62 1.83 o -4 1 3 33.59 51.13 2.71 o -3 1 3 551.92 545.92 3.96 o -2 1 3 1000.65 976.38 4.54 o -1 1 3 5778.28 5530.46 40.56 o 0 1 3 7556.00 7736.24 23.03 o 1 1 3 65.99 58.71 4.61 o 2 1 3 32.61 40.20 2.77 o 3 1 3 333.52 341.03 3.48 o 4 1 3 440.68 482.74 5.24 o 5 1 3 52.95 48.20 2.47 o 6 1 3 267.22 268.41 5.57 o 7 1 3 94.23 95.47 1.89 o 8 1 3 285.28 280.44 3.73 o 9 1 3 8.80 16.62 1.84 o 10 1 3 2.95 5.64 1.56 o 11 1 3 278.26 272.37 5.78 o 12 1 3 23.29 27.57 3.22 o -11 2 3 29.49 29.57 4.40 o -10 2 3 646.43 644.66 16.50 o -9 2 3 24.31 27.99 1.66 o -8 2 3 2.65 0.82 1.98 o -7 2 3 13.73 13.74 1.68 o -6 2 3 0.83 1.56 2.86 o -5 2 3 180.44 176.33 4.04 o -4 2 3 920.40 857.80 13.44 o -3 2 3 25.15 35.63 1.91 o -2 2 3 3979.00 3986.26 52.55 o -1 2 3 413.37 421.92 3.28 o 0 2 3 9.25 111.33 34.94 o 1 2 3 52.64 60.97 2.64 o 2 2 3 6.65 38.48 8.49 o 3 2 3 1121.70 1221.73 16.00 o 4 2 3 4577.02 4639.55 8.92 o 5 2 3 160.64 163.07 2.09 o 6 2 3 37.77 36.16 3.76 o 7 2 3 614.64 582.13 10.42 o 8 2 3 207.62 196.12 2.50 o 9 2 3 126.75 121.12 2.86 o 10 2 3 207.04 215.81 3.39 o 11 2 3 43.93 45.60 1.78 o -11 3 3 43.29 44.25 3.07 o -10 3 3 0.36 5.49 3.95 o -9 3 3 727.06 707.09 20.47 o -8 3 3 189.60 198.13 6.68 o -7 3 3 177.87 164.31 3.95 o -6 3 3 97.24 94.30 2.39 o -5 3 3 74.36 82.85 1.87 o -4 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