#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/02/2200238.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_2200238_Fobs loop_ _publ_author_name 'Wei, Mingyi' 'Willett, Roger D.' _publ_section_title ; (1-Aza-4-aziniobicyclo[2.2.2]octane-N^1^)trichlorozinc(II) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m167 _journal_page_last m168 _journal_volume 57 _journal_year 2001 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.430 _cell_angle_gamma 90.000 _cell_length_a 6.7475 _cell_length_b 12.5446 _cell_length_c 6.9788 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file wn6008Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rdw60 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.23 _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+1/2, -z' 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 1 -1 0 1258.58 1248.51 85.12 o 2 -1 0 5998.65 4676.78 68.35 o 3 -1 0 2656.80 2271.17 58.69 o 4 -1 0 678.20 637.01 30.77 o 5 -1 0 583.90 528.66 30.06 o 6 -1 0 456.99 460.66 18.79 o 7 -1 0 29.53 46.12 6.36 o 1 0 0 1136.03 990.70 25.46 o 2 0 0 126.17 116.71 6.78 o 3 0 0 67.91 69.72 3.83 o 4 0 0 492.49 460.56 21.32 o 5 0 0 414.58 391.54 18.79 o 6 0 0 500.17 500.45 26.24 o 7 0 0 393.97 448.09 20.72 o 1 1 0 1309.22 1303.58 33.96 o 2 1 0 5926.25 5423.97 74.14 o 3 1 0 2636.93 2261.47 60.69 o 4 1 0 700.00 721.37 36.32 o 5 1 0 579.69 580.95 25.96 o 6 1 0 462.07 503.09 21.85 o 7 1 0 22.23 37.58 6.36 o 0 2 0 2486.74 2972.90 35.93 o 1 2 0 7785.33 7825.50 433.35 o 2 2 0 1257.51 1235.66 38.84 o 3 2 0 507.54 469.48 24.41 o 4 2 0 180.23 184.64 7.90 o 5 2 0 844.40 841.56 44.82 o 6 2 0 546.62 611.65 29.43 o 7 2 0 108.24 125.74 8.04 o 1 3 0 2268.30 2535.62 183.35 o 2 3 0 1055.71 1007.30 36.04 o 3 3 0 5745.33 5686.64 97.04 o 4 3 0 2034.89 1996.76 68.80 o 5 3 0 138.32 153.73 6.53 o 6 3 0 124.92 134.06 7.06 o 7 3 0 43.11 52.44 6.88 o 0 4 0 2188.98 2503.71 47.17 o 1 4 0 3605.92 3972.84 167.08 o 2 4 0 3037.39 3278.11 67.50 o 3 4 0 511.30 544.36 27.89 o 4 4 0 458.82 477.13 25.11 o 5 4 0 405.34 415.74 20.58 o 6 4 0 236.64 254.70 14.36 o 1 5 0 490.92 584.21 19.68 o 2 5 0 1908.60 2122.67 57.85 o 3 5 0 1702.73 1615.51 59.36 o 4 5 0 1341.12 1393.82 64.55 o 5 5 0 713.09 635.46 33.68 o 6 5 0 237.30 217.37 12.75 o 0 6 0 2251.08 2485.06 59.11 o 1 6 0 2204.60 2356.73 42.40 o 2 6 0 2033.62 2225.26 63.33 o 3 6 0 151.79 158.79 6.71 o 4 6 0 219.63 225.38 13.49 o 5 6 0 216.81 212.63 12.36 o 6 6 0 109.42 109.79 7.59 o 1 7 0 2288.68 2550.97 108.42 o 2 7 0 506.68 489.14 25.50 o 3 7 0 155.89 149.48 6.50 o 4 7 0 783.56 866.14 45.69 o 5 7 0 424.11 450.33 24.83 o 6 7 0 152.73 162.97 8.60 o 0 8 0 1209.04 1281.01 51.56 o 1 8 0 1400.53 1455.66 39.99 o 2 8 0 368.50 399.72 19.07 o 3 8 0 68.80 74.07 5.16 o 4 8 0 81.48 91.32 7.52 o 5 8 0 18.16 19.84 5.80 o 6 8 0 91.61 103.05 7.76 o 1 9 0 1147.08 1121.74 37.14 o 2 9 0 507.63 505.58 27.18 o 3 9 0 36.39 33.89 5.13 o 4 9 0 344.51 324.63 17.67 o 5 9 0 355.83 371.59 19.53 o 0 10 0 393.18 404.71 23.25 o 1 10 0 294.89 300.51 11.49 o 2 10 0 973.72 955.78 51.91 o 3 10 0 119.68 121.66 8.60 o 4 10 0 29.34 30.28 5.97 o 5 10 0 41.25 40.25 6.53 o 1 11 0 23.39 21.81 3.44 o 2 11 0 50.75 46.96 5.83 o 3 11 0 273.93 276.94 12.22 o 4 11 0 460.90 472.39 20.62 o 0 12 0 16.63 22.48 5.41 o 1 12 0 235.07 234.50 9.32 o 2 12 0 622.99 609.30 31.05 o 3 12 0 101.73 93.42 6.99 o 4 12 0 80.65 83.20 7.24 o 1 13 0 274.22 268.95 11.22 o 2 13 0 47.91 50.72 6.15 o 3 13 0 125.85 120.40 7.73 o 0 14 0 233.34 217.93 12.82 o 1 14 0 233.81 221.17 6.96 o 2 14 0 49.93 39.51 6.95 o -7 -1 1 514.65 513.98 32.73 o -6 -1 1 876.92 898.53 46.75 o -5 -1 1 20.87 20.97 4.21 o -4 -1 1 546.56 489.11 23.67 o -3 -1 1 401.34 354.87 18.54 o -2 -1 1 888.81 770.54 27.08 o -1 -1 1 3420.58 3663.73 176.15 o 0 -1 1 5733.79 5435.33 309.06 o 1 -1 1 2133.27 1918.94 40.16 o 2 -1 1 411.65 329.09 17.98 o 3 -1 1 343.20 301.14 14.72 o 4 -1 1 135.53 121.14 7.16 o 5 -1 1 113.84 124.61 7.73 o 6 -1 1 3.64 7.27 5.51 o -7 0 1 51.93 59.29 6.29 o -6 0 1 62.81 67.75 5.58 o -5 0 1 1404.32 1534.24 62.10 o -4 0 1 2932.78 2712.16 72.28 o -3 0 1 205.34 179.61 9.48 o -2 0 1 224.24 265.80 13.14 o -1 0 1 4508.25 4084.31 112.83 o 0 0 1 620.67 582.87 18.79 o 1 0 1 2791.24 2487.88 111.60 o 2 0 1 5156.38 4272.81 73.83 o 3 0 1 64.73 55.95 3.58 o 4 0 1 12.79 16.37 4.11 o 5 0 1 223.31 214.00 7.59 o 6 0 1 488.70 482.61 23.60 o -7 1 1 524.60 629.39 31.22 o -6 1 1 842.93 886.69 45.20 o -5 1 1 40.42 34.31 4.64 o -4 1 1 567.31 526.23 29.50 o -3 1 1 383.46 385.82 17.39 o -2 1 1 973.14 891.05 30.77 o -1 1 1 3215.05 3401.11 33.04 o 0 1 1 6208.32 5960.15 68.75 o 1 1 1 1871.61 1718.35 26.96 o 2 1 1 380.75 367.76 17.07 o 3 1 1 418.57 417.50 20.34 o 4 1 1 140.90 213.89 10.99 o 5 1 1 122.01 118.26 6.43 o 6 1 1 4.10 4.71 5.58 o -7 2 1 90.93 90.33 7.38 o -6 2 1 338.29 359.86 18.83 o -5 2 1 456.27 493.50 22.48 o -4 2 1 2374.47 2421.98 70.07 o -3 2 1 2968.97 2973.43 67.29 o -2 2 1 1.47 0.21 2.14 o -1 2 1 41.07 45.98 1.60 o 0 2 1 163.84 189.41 17.77 o 1 2 1 416.98 450.94 18.63 o 2 2 1 1970.74 1853.99 50.72 o 3 2 1 505.31 499.96 22.23 o 4 2 1 306.21 310.48 15.49 o 5 2 1 693.93 758.46 32.59 o 6 2 1 50.01 56.97 6.53 o -7 3 1 266.60 282.21 13.00 o -6 3 1 143.76 173.43 11.31 o -5 3 1 151.77 155.59 6.29 o -4 3 1 120.42 113.94 4.81 o -3 3 1 388.41 401.73 17.98 o -2 3 1 3439.56 3722.34 68.00 o -1 3 1 7671.13 8499.21 219.95 o 0 3 1 999.82 1114.50 22.12 o 1 3 1 691.91 703.30 20.36 o 2 3 1 2508.48 2448.60 60.37 o 3 3 1 1327.68 1244.23 50.72 o 4 3 1 46.08 43.02 4.78 o 5 3 1 189.52 192.71 11.10 o 6 3 1 30.20 32.14 6.15 o -6 4 1 176.65 190.43 7.59 o -5 4 1 229.75 232.44 9.48 o -4 4 1 988.53 978.61 44.64 o -3 4 1 3732.27 3674.68 81.94 o -2 4 1 3125.45 3493.10 70.60 o -1 4 1 991.48 1150.97 40.34 o 0 4 1 1635.52 1897.44 36.53 o 1 4 1 261.94 248.22 8.68 o 2 4 1 208.88 190.82 10.61 o 3 4 1 568.52 542.14 31.93 o 4 4 1 698.26 697.66 32.45 o 5 4 1 456.06 504.81 26.34 o 6 4 1 125.62 132.94 7.69 o -6 5 1 408.79 397.93 20.93 o -5 5 1 152.95 154.99 7.66 o -4 5 1 490.34 518.82 23.50 o -3 5 1 1661.68 1797.72 59.22 o -2 5 1 945.28 967.40 41.51 o -1 5 1 3003.55 3394.60 47.00 o 0 5 1 615.11 682.83 21.26 o 1 5 1 1823.19 2072.38 57.06 o 2 5 1 590.86 569.64 30.77 o 3 5 1 698.71 656.01 35.16 o 4 5 1 68.38 76.43 5.62 o 5 5 1 14.68 16.93 5.20 o 6 5 1 183.59 195.24 8.85 o -6 6 1 127.53 127.35 8.25 o -5 6 1 391.17 422.59 21.00 o -4 6 1 1121.25 1124.78 55.49 o -3 6 1 547.56 546.46 24.90 o -2 6 1 1063.23 1118.50 46.82 o -1 6 1 1469.64 1577.65 37.93 o 0 6 1 1882.49 2057.91 39.55 o 1 6 1 39.11 42.12 4.78 o 2 6 1 653.94 698.61 33.23 o 3 6 1 854.03 794.64 43.59 o 4 6 1 466.34 456.41 20.02 o 5 6 1 307.46 296.82 12.22 o 6 6 1 174.91 179.09 11.41 o -6 7 1 395.07 506.18 24.27 o -5 7 1 610.62 655.87 32.70 o -4 7 1 52.88 57.71 4.95 o -3 7 1 288.64 309.28 11.98 o -2 7 1 581.45 649.51 32.80 o -1 7 1 1.66 5.07 3.93 o 0 7 1 2562.62 2830.03 50.09 o 1 7 1 2977.96 3115.42 54.79 o 2 7 1 1018.90 1073.43 51.88 o 3 7 1 89.08 87.52 5.48 o 4 7 1 67.62 67.86 5.87 o 5 7 1 36.01 33.96 6.01 o -6 8 1 224.80 236.02 9.48 o -5 8 1 917.77 934.49 46.64 o -4 8 1 182.82 185.51 9.69 o -3 8 1 397.08 393.68 20.12 o -2 8 1 1215.60 1276.51 56.44 o -1 8 1 1108.76 1232.99 36.84 o 0 8 1 1047.58 1146.29 35.05 o 1 8 1 163.71 172.40 5.08 o 2 8 1 205.24 231.77 13.21 o 3 8 1 341.84 319.43 17.81 o 4 8 1 501.59 493.53 26.80 o 5 8 1 136.39 154.92 8.08 o -5 9 1 345.94 365.48 15.10 o -4 9 1 221.31 234.19 12.01 o -3 9 1 212.14 224.29 10.82 o -2 9 1 5.33 -1.23 4.28 o -1 9 1 318.57 314.73 10.71 o 0 9 1 1587.15 1682.44 45.22 o 1 9 1 1752.33 1926.25 65.64 o 2 9 1 317.31 337.77 15.35 o 3 9 1 420.40 390.07 18.97 o 4 9 1 164.21 184.71 9.55 o 5 9 1 23.52 19.88 6.57 o -5 10 1 223.78 224.18 10.92 o -4 10 1 133.43 124.47 7.02 o -3 10 1 669.20 731.10 34.42 o -2 10 1 1778.55 1735.91 73.65 o -1 10 1 537.42 601.11 19.47 o 0 10 1 205.12 221.26 7.10 o 1 10 1 171.24 164.38 5.10 o 2 10 1 246.51 233.46 8.04 o 3 10 1 388.59 417.71 18.05 o 4 10 1 721.24 702.02 36.77 o -4 11 1 406.90 404.68 14.40 o -3 11 1 30.97 35.05 5.41 o -2 11 1 668.74 633.07 31.61 o -1 11 1 81.61 86.31 4.09 o 0 11 1 348.96 323.65 12.77 o 1 11 1 854.53 823.60 34.47 o 2 11 1 515.05 484.51 26.55 o 3 11 1 194.89 181.76 8.01 o 4 11 1 229.21 233.14 9.13 o -4 12 1 180.85 156.61 15.17 o -3 12 1 831.03 722.04 42.53 o -2 12 1 775.85 738.23 42.08 o -1 12 1 112.53 116.55 5.30 o 0 12 1 12.51 9.79 3.60 o 1 12 1 72.86 67.55 4.50 o 2 12 1 24.70 27.43 5.55 o 3 12 1 389.50 407.13 18.90 o -3 13 1 87.92 95.43 7.24 o -2 13 1 58.63 53.67 6.46 o -1 13 1 406.45 401.82 21.71 o 0 13 1 377.59 366.56 12.63 o 1 13 1 738.57 747.28 26.40 o 2 13 1 372.20 340.54 20.55 o -2 14 1 429.14 378.79 20.55 o -1 14 1 345.51 332.30 9.89 o 0 14 1 87.62 80.29 5.00 o 1 14 1 1.16 4.78 7.73 o -7 -1 2 207.11 230.15 8.43 o -6 -1 2 109.31 112.92 5.90 o -5 -1 2 697.49 683.44 31.72 o -4 -1 2 710.28 673.71 31.50 o -3 -1 2 75.02 72.56 3.90 o -2 -1 2 617.14 608.31 25.64 o -1 -1 2 4718.05 4696.12 184.43 o 0 -1 2 3364.80 3171.34 127.69 o 1 -1 2 253.95 235.59 8.06 o 2 -1 2 71.53 68.94 3.72 o 3 -1 2 215.21 186.43 11.24 o 4 -1 2 726.89 622.43 32.17 o 5 -1 2 192.97 197.49 13.24 o 6 -1 2 39.93 41.72 6.74 o -7 0 2 177.69 198.58 8.46 o -6 0 2 92.47 99.89 5.87 o -5 0 2 703.53 710.03 35.19 o -4 0 2 170.19 153.59 7.38 o -3 0 2 122.67 117.73 6.67 o -2 0 2 693.11 628.86 26.80 o -1 0 2 561.92 584.21 16.82 o 0 0 2 208.85 207.98 7.43 o 1 0 2 3166.95 2704.77 62.87 o 2 0 2 3223.81 2619.79 66.80 o 3 0 2 160.57 154.82 8.04 o 4 0 2 20.83 21.53 4.71 o 5 0 2 112.65 103.79 6.71 o 6 0 2 17.38 19.63 5.90 o -7 1 2 190.57 194.54 11.56 o -6 1 2 107.33 103.50 6.08 o -5 1 2 698.71 699.42 35.72 o -4 1 2 716.33 645.96 34.07 o -3 1 2 48.98 47.31 2.88 o -2 1 2 842.67 786.03 33.96 o -1 1 2 4884.60 4925.35 121.10 o 0 1 2 3136.21 3000.35 37.30 o 1 1 2 250.94 234.26 12.38 o 2 1 2 59.29 55.18 3.58 o 3 1 2 157.93 146.42 5.37 o 4 1 2 778.94 796.88 42.36 o 5 1 2 206.15 208.87 8.89 o 6 1 2 51.89 50.12 6.81 o -7 2 2 225.02 252.74 8.99 o -6 2 2 169.01 192.86 10.50 o -5 2 2 162.15 150.81 7.55 o -4 2 2 1641.77 1752.34 61.64 o -3 2 2 116.74 121.66 5.16 o -2 2 2 752.61 745.15 35.72 o -1 2 2 859.25 909.00 84.78 o 0 2 2 104.51 92.53 3.14 o 1 2 2 1605.21 1535.83 50.24 o 2 2 2 1819.47 1564.79 54.12 o 3 2 2 421.66 406.78 20.65 o 4 2 2 90.52 96.76 8.50 o 5 2 2 178.17 191.49 8.92 o 6 2 2 34.39 23.29 7.06 o -7 3 2 16.88 15.14 5.58 o -6 3 2 19.38 18.79 4.78 o -5 3 2 321.56 329.20 17.46 o -4 3 2 123.68 122.22 7.73 o -3 3 2 290.56 291.09 14.26 o -2 3 2 3368.99 3344.88 71.16 o -1 3 2 3796.28 4063.55 79.43 o 0 3 2 513.15 545.56 23.58 o 1 3 2 859.93 862.26 25.39 o 2 3 2 70.72 64.34 4.00 o 3 3 2 89.49 80.04 4.92 o 4 3 2 572.90 533.93 27.50 o 5 3 2 611.96 664.86 29.47 o -6 4 2 21.11 23.36 5.16 o -5 4 2 126.62 125.00 6.71 o -4 4 2 674.22 701.04 32.94 o -3 4 2 1560.92 1717.82 56.44 o -2 4 2 984.26 1014.15 42.64 o -1 4 2 1520.99 1788.05 45.52 o 0 4 2 660.18 715.71 22.79 o 1 4 2 648.84 609.67 22.01 o 2 4 2 1053.01 1059.81 47.52 o 3 4 2 728.51 733.21 34.95 o 4 4 2 630.67 619.97 32.91 o 5 4 2 47.97 43.90 6.50 o -6 5 2 87.36 88.82 6.60 o -5 5 2 572.35 588.50 28.94 o -4 5 2 602.24 588.96 27.61 o -3 5 2 1175.38 1204.90 51.70 o -2 5 2 2469.03 2707.14 69.12 o -1 5 2 722.52 753.18 39.97 o 0 5 2 362.80 396.48 14.04 o 1 5 2 293.01 320.70 15.00 o 2 5 2 199.69 185.62 10.75 o 3 5 2 246.76 241.85 10.29 o 4 5 2 361.49 349.53 19.25 o 5 5 2 387.30 372.57 19.91 o -6 6 2 478.00 527.29 27.29 o -5 6 2 442.72 476.54 20.62 o -4 6 2 366.27 356.98 16.75 o -3 6 2 254.71 261.06 13.49 o -2 6 2 992.68 1116.78 49.28 o -1 6 2 184.11 208.05 6.65 o 0 6 2 1374.55 1494.98 62.57 o 1 6 2 1883.06 1902.99 44.41 o 2 6 2 1543.86 1523.38 61.32 o 3 6 2 483.34 429.51 24.69 o 4 6 2 310.41 347.08 17.88 o 5 6 2 2.29 0.00 5.80 o -6 7 2 10.95 11.73 5.80 o -5 7 2 374.83 361.90 21.35 o -4 7 2 1635.53 1731.20 72.56 o -3 7 2 1053.15 1209.18 54.40 o -2 7 2 230.99 246.52 8.85 o -1 7 2 392.00 439.99 24.74 o 0 7 2 1593.51 1718.84 42.15 o 1 7 2 435.93 451.99 16.88 o 2 7 2 530.95 495.19 23.25 o 3 7 2 860.78 790.70 38.25 o 4 7 2 190.73 164.27 9.97 o 5 7 2 50.05 45.90 6.92 o -6 8 2 875.45 858.00 44.82 o -5 8 2 674.87 746.13 39.44 o -4 8 2 38.05 35.68 5.02 o -3 8 2 71.86 72.21 5.02 o -2 8 2 520.52 542.18 28.06 o -1 8 2 240.55 248.63 19.63 o 0 8 2 1588.06 1672.47 52.82 o 1 8 2 1516.18 1604.92 76.86 o 2 8 2 367.62 380.79 13.87 o 3 8 2 605.72 621.77 27.40 o 4 8 2 59.09 53.95 6.60 o -5 9 2 101.69 99.96 7.06 o -4 9 2 516.92 500.00 23.95 o -3 9 2 1319.49 1346.37 62.87 o -2 9 2 1039.23 1101.60 50.86 o -1 9 2 417.99 426.66 15.05 o 0 9 2 205.28 220.77 7.07 o 1 9 2 557.32 616.83 71.88 o 2 9 2 208.45 208.80 10.64 o 3 9 2 531.67 477.98 28.48 o 4 9 2 133.67 131.43 7.55 o -5 10 2 266.26 279.89 16.02 o -4 10 2 42.30 50.58 5.76 o -3 10 2 78.36 82.08 5.80 o -2 10 2 44.22 51.88 4.92 o -1 10 2 1289.83 1366.44 44.53 o 0 10 2 1889.45 1907.75 53.46 o 1 10 2 357.36 337.00 13.55 o 2 10 2 320.03 331.31 16.12 o 3 10 2 314.85 309.74 16.19 o 4 10 2 170.40 160.58 11.66 o -4 11 2 103.41 89.28 7.13 o -3 11 2 1732.65 1747.29 79.52 o -2 11 2 971.13 951.14 46.26 o -1 11 2 108.34 112.82 5.44 o 0 11 2 159.56 164.19 7.09 o 1 11 2 39.32 40.12 4.11 o 2 11 2 207.60 184.46 11.10 o 3 11 2 141.28 140.66 7.76 o -4 12 2 149.05 151.87 8.15 o -3 12 2 13.35 14.29 5.44 o -2 12 2 11.18 6.46 5.20 o -1 12 2 866.54 800.15 28.18 o 0 12 2 617.35 567.59 20.80 o 1 12 2 338.22 322.27 34.67 o 2 12 2 134.34 137.36 8.29 o 3 12 2 212.24 210.73 12.54 o -3 13 2 648.02 674.91 31.12 o -2 13 2 657.83 640.27 30.66 o -1 13 2 258.83 262.07 8.68 o 0 13 2 112.08 109.06 5.26 o 1 13 2 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