#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:53:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180929 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/09/2200928.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_2200928_Fobs loop_ _publ_author_name 'Chantrapromma, Suchada' 'Usman, Anwar' 'Fun, Hoong-Kun' 'Poh, Bo-Long' 'Karalai, Chatchanok' _publ_section_title ; 1,4-Diazabicyclo[2.2.2]octanium 2,4-dinitrophenolate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o102 _journal_page_last o104 _journal_volume 58 _journal_year 2002 _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 114.247 _cell_angle_gamma 90.000 _cell_length_a 23.6934 _cell_length_b 6.4529 _cell_length_c 19.1830 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.7492 _cod_data_source_file na6125Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'NA1549 in C2/c (-70 degrees Celcius)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.48 _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 4 0 0 2876.18 2852.14 342.92 o 6 0 0 2209.68 1806.87 223.16 o 8 0 0 14927.83 14159.15 1673.24 o 10 0 0 1195.40 1037.04 137.42 o 12 0 0 3033.18 2869.31 356.35 o 14 0 0 60.55 48.95 28.55 o 16 0 0 453.80 531.04 90.42 o 18 0 0 0.25 8.64 22.85 o 20 0 0 117.64 119.20 42.09 o 22 0 0 2.67 2.95 28.81 o 24 0 0 30.90 61.08 42.06 o 26 0 0 156.60 171.62 61.93 o 28 0 0 175.45 217.20 63.72 o 1 1 0 349.34 342.63 26.03 o 3 1 0 5398.16 4719.02 297.50 o 5 1 0 1292.50 1151.54 87.15 o 7 1 0 76.27 72.14 13.71 o 9 1 0 155.92 180.10 22.78 o 11 1 0 112.00 140.34 21.61 o 13 1 0 38.32 36.88 15.87 o 15 1 0 302.06 311.33 38.49 o 17 1 0 2.98 8.11 17.84 o 19 1 0 79.55 81.03 26.27 o 21 1 0 11.22 18.68 23.95 o 23 1 0 513.29 620.07 89.80 o 25 1 0 105.77 136.17 35.08 o 27 1 0 45.63 60.39 42.37 o 2 2 0 37716.41 39987.29 2497.45 o 4 2 0 302.78 281.02 25.67 o 6 2 0 757.52 765.27 55.81 o 8 2 0 3849.24 4106.14 297.54 o 10 2 0 1826.15 1624.03 125.57 o 12 2 0 1241.35 1706.89 278.34 o 14 2 0 260.14 248.00 32.38 o 16 2 0 52.88 28.42 18.51 o 18 2 0 2.93 3.55 16.12 o 20 2 0 214.98 220.23 39.20 o 22 2 0 202.29 211.60 38.30 o 24 2 0 7.32 4.01 47.04 o 26 2 0 57.05 52.93 44.77 o 1 3 0 3878.85 4259.18 274.30 o 3 3 0 2360.61 2487.22 164.27 o 5 3 0 737.65 807.24 60.59 o 7 3 0 281.32 291.15 28.74 o 9 3 0 752.60 797.76 68.87 o 11 3 0 24.92 22.39 14.47 o 13 3 0 1866.97 1914.34 150.34 o 15 3 0 402.43 399.36 46.78 o 17 3 0 608.92 645.33 64.62 o 19 3 0 26.14 23.72 28.87 o 21 3 0 23.20 19.57 31.83 o 23 3 0 140.68 132.29 48.39 o 25 3 0 13.87 29.37 53.50 o 0 4 0 27381.25 34129.15 3024.31 o 2 4 0 14805.66 17393.17 1096.17 o 4 4 0 1033.37 1003.31 75.57 o 6 4 0 383.16 420.99 40.77 o 8 4 0 1939.48 2193.22 149.82 o 10 4 0 4243.97 4355.31 285.96 o 12 4 0 77.92 48.08 22.45 o 14 4 0 269.07 319.84 78.41 o 16 4 0 41.48 44.48 35.47 o 18 4 0 52.49 45.14 35.85 o 20 4 0 42.24 17.76 31.16 o 22 4 0 7.92 33.92 33.07 o 24 4 0 35.38 5.51 50.10 o 1 5 0 1334.85 1388.24 103.15 o 3 5 0 54.29 57.31 20.18 o 5 5 0 106.97 107.94 24.89 o 7 5 0 425.54 430.74 45.25 o 9 5 0 58.87 49.79 25.38 o 11 5 0 0.12 11.78 20.98 o 13 5 0 346.58 398.48 64.84 o 15 5 0 248.74 254.76 56.72 o 17 5 0 50.56 29.80 33.38 o 19 5 0 27.26 41.45 37.29 o 21 5 0 144.59 135.38 52.58 o 0 6 0 1892.41 2182.89 222.50 o 2 6 0 3761.52 3736.34 253.34 o 4 6 0 30.08 32.47 22.17 o 6 6 0 26.45 51.56 29.55 o 8 6 0 630.33 676.09 90.11 o 10 6 0 1114.63 1082.63 106.49 o 12 6 0 1.50 -5.40 29.31 o 14 6 0 99.44 144.75 46.70 o 16 6 0 65.73 97.86 46.23 o 18 6 0 100.12 170.38 63.68 o 20 6 0 181.64 141.63 83.49 o 1 7 0 594.87 555.78 75.00 o 3 7 0 46.42 82.98 35.69 o 5 7 0 41.00 70.78 31.38 o 7 7 0 25.92 10.64 25.20 o 9 7 0 30.76 14.96 28.43 o 11 7 0 19.63 25.46 29.13 o 13 7 0 213.02 222.63 59.33 o 15 7 0 4.34 4.49 36.81 o 0 8 0 651.93 561.48 142.94 o 2 8 0 570.06 430.68 81.61 o 4 8 0 36.54 54.76 46.10 o 6 8 0 37.12 48.29 46.95 o 8 8 0 50.15 48.01 44.15 o 10 8 0 473.72 389.03 78.87 o -29 1 1 2.19 -1.13 36.60 o -27 1 1 142.15 162.81 51.78 o -25 1 1 0.36 18.63 29.31 o -23 1 1 299.46 311.32 58.91 o -21 1 1 840.13 814.93 81.39 o -19 1 1 2606.79 2672.02 208.46 o -17 1 1 233.03 255.04 35.91 o -15 1 1 976.26 951.63 81.14 o -13 1 1 1985.25 1815.70 140.40 o -11 1 1 5951.45 6499.17 467.34 o -9 1 1 9837.23 9890.19 701.75 o -7 1 1 486.32 454.92 39.88 o -5 1 1 37347.17 39177.95 2760.28 o -3 1 1 34743.15 34202.10 2521.30 o -1 1 1 500.86 611.01 58.11 o 1 1 1 0.24 0.31 4.80 o 5 1 1 5686.04 3363.79 699.16 o 7 1 1 1305.98 1102.35 86.12 o 9 1 1 334.11 331.85 41.12 o 11 1 1 27183.47 29670.96 2098.16 o 13 1 1 480.29 376.00 40.23 o 15 1 1 118.15 163.31 28.70 o 17 1 1 181.41 166.61 29.93 o 19 1 1 205.74 127.17 34.01 o 21 1 1 1895.10 1741.51 186.02 o 23 1 1 61.87 46.80 29.04 o 25 1 1 0.20 8.98 27.96 o 27 1 1 46.97 100.91 39.51 o -28 2 1 7.96 24.08 43.74 o -26 2 1 23.58 22.90 40.04 o -24 2 1 344.10 393.79 70.18 o -22 2 1 26.56 23.73 29.13 o -20 2 1 1.76 13.71 20.51 o -18 2 1 146.64 176.39 39.97 o -16 2 1 473.24 468.44 49.68 o -14 2 1 348.93 407.65 43.92 o -12 2 1 716.84 731.91 64.45 o -10 2 1 390.30 411.31 39.92 o -8 2 1 412.05 407.60 38.83 o -6 2 1 4001.45 3628.18 233.64 o -4 2 1 1239.93 1175.12 80.49 o -2 2 1 18044.39 18776.32 1174.30 o 0 2 1 1148.94 1204.40 82.01 o 2 2 1 74.83 68.40 13.50 o 4 2 1 12.20 19.98 9.41 o 6 2 1 1682.34 1497.75 101.06 o 8 2 1 54.52 47.89 13.47 o 10 2 1 758.18 791.75 116.19 o 12 2 1 528.88 577.18 53.82 o 14 2 1 448.70 402.72 43.78 o 16 2 1 147.25 127.74 25.63 o 18 2 1 674.40 584.18 59.95 o 20 2 1 45.41 31.35 22.23 o 22 2 1 4.59 -2.59 19.52 o 24 2 1 13.28 23.45 36.68 o 26 2 1 0.81 27.05 59.07 o -27 3 1 13.61 15.43 56.83 o -25 3 1 30.88 49.35 41.35 o -23 3 1 74.09 65.76 39.65 o -21 3 1 658.19 642.41 88.64 o -19 3 1 518.27 549.51 80.31 o -17 3 1 60.87 65.77 34.61 o -15 3 1 511.46 560.44 56.60 o -13 3 1 1328.96 1173.87 97.38 o -11 3 1 4815.52 5314.63 387.08 o -9 3 1 841.35 897.11 75.31 o -7 3 1 66.45 90.29 18.25 o -5 3 1 6596.15 7149.70 519.46 o -3 3 1 12.49 19.18 12.11 o -1 3 1 10118.41 11898.30 748.67 o 1 3 1 121.83 110.21 19.52 o 3 3 1 2427.48 2500.61 148.11 o 5 3 1 1413.97 1268.18 109.94 o 7 3 1 1327.44 1262.87 88.66 o 9 3 1 2183.53 2315.58 176.24 o 11 3 1 3511.63 3399.94 251.38 o 13 3 1 374.00 391.27 70.16 o 15 3 1 800.63 650.27 63.59 o 17 3 1 96.46 84.93 25.51 o 19 3 1 1016.58 980.93 91.76 o 21 3 1 456.51 474.88 76.61 o 23 3 1 68.27 40.40 36.77 o 25 3 1 7.74 20.60 54.79 o -24 4 1 240.05 206.66 53.80 o -22 4 1 60.84 43.06 37.20 o -20 4 1 0.01 2.36 27.38 o -18 4 1 13.96 10.67 32.08 o -16 4 1 161.67 156.03 42.12 o -14 4 1 1541.39 1588.66 165.34 o -12 4 1 105.98 80.96 32.91 o -10 4 1 9.98 -0.03 13.18 o -8 4 1 344.79 343.96 41.90 o -6 4 1 451.74 523.06 46.57 o -4 4 1 1387.49 1449.76 102.93 o -2 4 1 10655.39 11565.26 731.53 o 0 4 1 729.54 798.61 63.00 o 2 4 1 101.89 132.42 25.83 o 4 4 1 62.99 79.61 18.96 o 6 4 1 579.05 688.66 57.00 o 8 4 1 272.53 258.40 30.98 o 10 4 1 1754.94 1790.90 125.62 o 12 4 1 3.65 12.31 18.13 o 14 4 1 193.99 194.76 39.34 o 16 4 1 114.59 86.62 35.94 o 18 4 1 0.75 26.06 30.21 o 20 4 1 326.86 267.90 54.51 o 22 4 1 37.58 49.42 55.13 o -23 5 1 0.02 0.25 39.12 o -21 5 1 100.38 87.16 45.21 o -19 5 1 793.30 995.37 135.86 o -17 5 1 0.12 -10.64 26.15 o -15 5 1 595.06 594.85 83.63 o -13 5 1 597.76 604.96 83.20 o -11 5 1 85.64 76.77 34.32 o -9 5 1 22.55 51.71 26.55 o -7 5 1 965.29 980.45 79.81 o -5 5 1 21.22 24.72 18.73 o -3 5 1 1535.11 1520.94 112.41 o -1 5 1 4037.09 4164.15 275.75 o 1 5 1 6.78 0.34 14.43 o 3 5 1 0.16 0.09 15.72 o 5 5 1 631.42 623.01 56.17 o 7 5 1 1671.55 1766.55 127.37 o 9 5 1 3162.79 3322.84 223.88 o 11 5 1 38.97 45.23 26.21 o 13 5 1 39.74 16.15 29.40 o 15 5 1 70.29 84.52 37.78 o 17 5 1 10.72 25.02 36.67 o 19 5 1 369.10 468.52 119.70 o 21 5 1 609.02 545.66 119.80 o -20 6 1 26.28 20.24 42.81 o -18 6 1 1.72 4.44 34.94 o -16 6 1 70.48 71.61 41.44 o -14 6 1 27.02 35.61 44.53 o -12 6 1 56.98 48.62 35.40 o -10 6 1 939.08 905.76 93.89 o -8 6 1 11.44 2.59 21.06 o -6 6 1 19.52 20.66 24.23 o -4 6 1 256.80 287.01 57.44 o -2 6 1 4778.27 4871.98 380.88 o 0 6 1 489.35 486.50 50.61 o 2 6 1 49.17 50.76 25.05 o 4 6 1 443.82 546.03 62.86 o 6 6 1 10.21 15.39 24.35 o 8 6 1 70.63 73.67 28.60 o 10 6 1 24.51 9.95 24.15 o 12 6 1 842.16 810.18 105.36 o 14 6 1 7.46 15.91 53.91 o 16 6 1 33.92 54.04 39.94 o 18 6 1 134.72 229.05 97.02 o -17 7 1 109.01 105.72 54.28 o -15 7 1 45.54 15.61 35.11 o -13 7 1 10.38 20.09 39.53 o -11 7 1 293.24 277.59 66.83 o -9 7 1 19.73 4.85 24.80 o -7 7 1 37.43 68.27 34.32 o -5 7 1 117.74 94.62 38.61 o -3 7 1 203.05 233.54 56.00 o -1 7 1 750.63 830.54 89.78 o 1 7 1 0.12 9.93 32.45 o 3 7 1 105.08 107.15 36.41 o 5 7 1 28.04 30.92 30.96 o 7 7 1 0.32 10.86 34.76 o 9 7 1 5.92 -1.21 24.78 o 11 7 1 18.19 13.42 29.43 o 13 7 1 15.94 33.73 43.07 o 15 7 1 26.51 8.02 44.80 o -10 8 1 44.22 30.41 31.72 o -8 8 1 239.31 181.07 47.27 o -6 8 1 0.10 12.12 44.34 o -4 8 1 667.87 513.73 93.48 o -2 8 1 732.16 541.33 133.56 o 0 8 1 438.62 371.97 109.64 o 2 8 1 6.97 26.58 52.27 o 4 8 1 14.31 12.45 38.00 o 6 8 1 123.81 90.06 50.77 o 8 8 1 4.73 9.23 35.50 o -28 0 2 100.95 138.96 89.13 o -26 0 2 72.06 145.18 55.04 o -24 0 2 306.07 321.84 65.26 o -22 0 2 10.84 -6.74 25.73 o -20 0 2 50.93 32.91 29.66 o -18 0 2 925.32 1054.07 153.76 o -16 0 2 97.27 60.65 31.68 o -14 0 2 928.42 861.82 125.15 o -12 0 2 3.29 23.66 20.67 o -10 0 2 6563.08 5675.10 678.88 o -8 0 2 2679.34 2536.74 309.35 o -6 0 2 7176.27 5136.99 610.74 o 2 0 2 107241.57 127520.48 16578.25 o 4 0 2 2544.21 2338.14 286.54 o 6 0 2 21919.53 21823.83 2569.25 o 8 0 2 34949.80 32728.57 3848.99 o 10 0 2 12050.57 13157.79 1560.27 o 12 0 2 59.52 95.93 34.61 o 14 0 2 2128.74 2739.53 348.71 o 16 0 2 1313.25 1538.69 210.84 o 18 0 2 736.17 731.78 92.49 o 20 0 2 1990.65 2240.00 230.32 o 22 0 2 0.01 8.39 30.36 o 24 0 2 102.41 88.34 51.67 o -29 1 2 106.05 145.94 52.45 o -27 1 2 421.55 518.11 77.25 o -25 1 2 106.49 121.76 44.02 o -23 1 2 122.71 136.83 35.16 o -21 1 2 435.08 443.99 54.57 o -19 1 2 0.00 0.07 30.39 o -17 1 2 7.58 10.50 16.39 o -15 1 2 333.64 273.90 34.76 o -13 1 2 971.44 972.11 80.88 o -11 1 2 0.00 5.07 9.84 o -9 1 2 296.23 202.10 27.45 o -7 1 2 1133.83 1116.84 85.78 o -5 1 2 1105.34 935.02 91.13 o -3 1 2 903.28 805.36 65.31 o -1 1 2 7079.26 6633.17 492.00 o 3 1 2 1626.06 1330.70 126.22 o 5 1 2 3254.17 2882.92 210.22 o 7 1 2 3318.49 2243.78 301.58 o 11 1 2 376.11 471.62 46.30 o 13 1 2 2.07 -1.90 12.09 o 15 1 2 332.93 330.41 39.23 o 17 1 2 75.32 75.24 25.62 o 19 1 2 133.75 141.46 42.22 o 21 1 2 222.48 246.17 42.35 o 23 1 2 19.33 20.80 23.73 o 25 1 2 58.39 79.11 34.67 o 27 1 2 15.03 28.17 34.11 o -28 2 2 119.10 183.08 63.34 o -26 2 2 530.62 633.66 97.99 o -24 2 2 187.74 234.61 56.96 o -22 2 2 189.49 157.48 60.58 o -20 2 2 140.40 179.42 43.30 o -18 2 2 35.97 51.10 23.06 o -16 2 2 136.82 125.64 24.44 o -14 2 2 16.14 13.19 13.01 o -12 2 2 427.97 412.49 41.32 o -10 2 2 2587.70 2197.63 164.31 o -8 2 2 954.44 985.74 79.16 o -6 2 2 1.05 0.74 7.45 o -4 2 2 16200.16 16183.63 1040.68 o -2 2 2 7370.90 7022.74 442.10 o 0 2 2 72931.05 73545.90 4119.60 o 4 2 2 2407.85 1761.49 331.49 o 10 2 2 5582.23 4882.58 355.76 o 12 2 2 79.30 88.76 20.81 o 14 2 2 1296.55 1329.52 108.56 o 16 2 2 195.68 208.63 32.49 o 18 2 2 29.13 8.65 17.34 o 20 2 2 1374.15 1183.31 107.06 o 22 2 2 215.90 224.93 42.54 o 24 2 2 0.18 22.83 30.42 o 26 2 2 6.25 24.00 61.86 o -27 3 2 108.96 172.75 63.89 o -25 3 2 125.16 138.85 51.53 o -23 3 2 47.18 27.38 32.94 o -21 3 2 15.09 3.07 26.38 o -19 3 2 37.80 43.49 35.92 o -17 3 2 548.26 501.55 69.96 o -15 3 2 2977.98 3113.06 295.93 o -13 3 2 1411.02 1383.70 135.41 o -11 3 2 656.96 725.06 95.36 o -9 3 2 1378.70 1373.98 156.95 o -7 3 2 552.60 516.60 47.85 o -5 3 2 490.32 538.88 44.43 o -3 3 2 1113.94 1108.72 79.18 o -1 3 2 2488.21 2628.84 173.15 o 1 3 2 7.71 4.59 9.04 o 3 3 2 42.55 68.09 13.30 o 5 3 2 1608.31 1803.95 138.56 o 7 3 2 476.63 466.71 39.98 o 9 3 2 286.58 311.16 35.87 o 11 3 2 381.81 433.30 87.71 o 13 3 2 15.57 12.65 16.04 o 15 3 2 161.34 196.91 34.73 o 17 3 2 95.45 107.91 27.21 o 19 3 2 0.67 6.66 21.72 o 21 3 2 96.09 109.53 63.57 o 23 3 2 18.52 73.08 59.07 o 25 3 2 67.99 70.91 68.46 o -26 4 2 0.50 5.20 36.82 o -24 4 2 12.05 20.93 34.45 o -22 4 2 176.07 141.77 45.68 o -20 4 2 46.91 21.46 31.79 o -18 4 2 0.29 -4.82 25.40 o -16 4 2 7.58 25.23 28.15 o -14 4 2 130.23 172.84 55.62 o -12 4 2 213.26 225.23 71.81 o -10 4 2 57.40 31.62 20.30 o -8 4 2 377.38 426.44 40.45 o -6 4 2 5.93 -1.88 12.19 o -4 4 2 2203.07 2358.42 159.09 o -2 4 2 1308.69 1519.95 107.93 o 0 4 2 22932.39 25608.54 1605.94 o 2 4 2 1085.99 1402.12 100.98 o 4 4 2 545.25 558.93 54.12 o 6 4 2 117.08 164.25 24.84 o 8 4 2 29.17 63.15 17.71 o 10 4 2 4217.21 4590.10 300.97 o 12 4 2 964.05 954.41 85.69 o 14 4 2 0.16 4.20 18.16 o 16 4 2 1.74 -0.92 19.32 o 18 4 2 15.60 3.19 23.33 o 20 4 2 474.44 389.49 93.66 o 22 4 2 1.21 28.55 56.35 o -23 5 2 24.47 27.96 42.20 o -21 5 2 202.04 187.42 56.01 o -19 5 2 35.17 44.76 39.64 o -17 5 2 93.22 128.05 43.14 o -15 5 2 61.11 52.64 34.05 o -13 5 2 510.79 503.36 72.85 o -11 5 2 82.77 83.67 28.80 o -9 5 2 444.95 562.78 66.39 o -7 5 2 2022.89 2348.46 194.99 o -5 5 2 440.82 493.31 48.16 o -3 5 2 23.62 26.71 18.00 o -1 5 2 260.09 272.16 38.52 o 1 5 2 58.67 55.11 20.63 o 3 5 2 72.83 72.72 22.13 o 5 5 2 6.02 3.86 14.81 o 7 5 2 229.52 279.26 35.21 o 9 5 2 2065.41 2102.74 148.83 o 11 5 2 3.98 9.26 16.18 o 13 5 2 1.24 -12.71 29.91 o 15 5 2 52.63 40.96 34.61 o 17 5 2 13.05 -7.27 38.34 o 19 5 2 4.47 15.84 48.60 o 21 5 2 112.01 90.35 64.32 o -20 6 2 5.58 16.30 37.71 o -18 6 2 267.83 254.63 64.82 o -16 6 2 6.87 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