#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/66/2226646.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_2226646_Fobs loop_ _publ_author_name 'SiMa, Weiwei' _publ_section_title ; 1,4-Diazoniabicyclo[2.2.2]octane bis(2,4,6-trinitrophenolate) ; _journal_coeditor_code RZ2442 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1584 _journal_volume 66 _journal_year 2010 _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 125.496 _cell_angle_gamma 90.000 _cell_length_a 15.3808 _cell_length_b 7.1520 _cell_length_c 25.3527 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file rz2442Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' trino2phenol New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 328.86 _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 2 0 0 34763.61 35784.21 373.19 o 4 0 0 2895.88 2774.80 21.23 o 6 0 0 11682.51 12203.45 124.70 o 8 0 0 11262.99 11308.82 117.60 o 10 0 0 195.72 182.05 9.39 o 12 0 0 298.03 287.38 8.73 o 14 0 0 424.53 393.18 24.77 o 16 0 0 256.01 304.71 22.14 o 1 1 0 3540.65 3377.75 24.17 o 3 1 0 313.22 352.92 8.78 o 5 1 0 597.15 511.85 7.97 o 7 1 0 4503.50 4475.46 29.53 o 9 1 0 369.59 316.69 5.82 o 11 1 0 135.18 147.39 7.49 o 13 1 0 45.53 41.13 5.19 o 15 1 0 550.07 593.91 22.01 o 0 2 0 96618.00 101171.57 1968.81 o 2 2 0 37628.59 38517.72 477.56 o 4 2 0 1148.54 1398.10 13.12 o 6 2 0 504.44 578.11 9.14 o 8 2 0 2763.35 2659.54 25.95 o 10 2 0 1174.10 1099.57 13.73 o 12 2 0 136.80 164.84 9.74 o 14 2 0 184.60 186.94 7.43 o 1 3 0 5419.18 5656.38 49.37 o 3 3 0 37.29 42.06 5.40 o 5 3 0 340.97 281.05 8.10 o 7 3 0 90.97 95.49 7.05 o 9 3 0 4449.27 4297.58 37.15 o 11 3 0 255.60 282.53 8.20 o 13 3 0 244.75 287.74 12.00 o 15 3 0 498.80 526.48 85.08 o 0 4 0 13707.67 14690.47 206.69 o 2 4 0 3447.12 3644.45 38.08 o 4 4 0 872.03 991.67 19.78 o 6 4 0 79.61 87.24 6.59 o 8 4 0 87.56 92.06 6.46 o 10 4 0 26.51 7.05 5.91 o 12 4 0 96.83 135.25 13.87 o 14 4 0 8.32 7.81 7.11 o 1 5 0 4.65 9.62 7.52 o 3 5 0 5062.05 5033.67 52.95 o 5 5 0 42.53 32.66 7.21 o 7 5 0 1447.36 1391.26 18.88 o 9 5 0 1204.46 1128.95 20.31 o 11 5 0 747.12 804.64 15.16 o 13 5 0 0.14 11.32 8.13 o 0 6 0 167.68 186.16 16.60 o 2 6 0 23.60 33.21 9.74 o 4 6 0 92.18 55.18 10.94 o 6 6 0 1667.91 1613.10 22.65 o 8 6 0 100.53 133.74 10.24 o 10 6 0 1570.06 1632.28 37.82 o 12 6 0 428.30 434.82 18.94 o 1 7 0 575.17 492.72 20.78 o 3 7 0 0.24 -10.62 10.62 o 5 7 0 109.41 132.39 12.98 o 7 7 0 91.57 134.74 12.90 o 9 7 0 37.53 34.35 14.38 o 0 8 0 1260.70 1244.40 45.64 o 2 8 0 30.02 67.59 13.11 o 4 8 0 1462.18 1502.17 44.24 o 6 8 0 2807.14 2732.36 39.51 o 8 8 0 56.04 44.90 13.60 o 1 9 0 178.52 219.37 18.26 o 3 9 0 9.53 24.61 13.73 o -15 1 1 202.44 176.64 7.68 o -13 1 1 103.19 112.26 6.37 o -11 1 1 246.09 253.88 8.90 o -9 1 1 2562.51 2617.51 19.11 o -7 1 1 1286.52 1235.12 10.62 o -5 1 1 11735.06 12019.17 90.47 o -3 1 1 4459.97 4247.70 28.96 o -1 1 1 6035.60 5529.92 46.16 o 1 1 1 4209.73 4102.84 26.64 o 3 1 1 670.49 505.60 5.37 o 5 1 1 126.06 54.51 4.03 o 7 1 1 287.27 307.30 4.70 o 9 1 1 176.42 180.51 4.92 o 11 1 1 4896.28 4729.00 36.99 o 13 1 1 27.11 23.71 4.67 o 15 1 1 0.28 0.10 8.47 o -16 2 1 409.53 464.35 20.90 o -14 2 1 1080.51 1097.18 23.24 o -12 2 1 836.59 817.45 13.34 o -10 2 1 431.47 458.52 7.43 o -8 2 1 715.50 711.46 10.77 o -6 2 1 2513.36 2717.54 26.01 o -4 2 1 2331.49 2678.61 20.38 o -2 2 1 51769.99 53941.01 627.63 o 0 2 1 50.06 74.64 6.93 o 2 2 1 5185.26 4975.92 60.24 o 4 2 1 9325.69 8790.75 64.97 o 6 2 1 4598.61 4947.12 52.06 o 8 2 1 1196.75 1223.29 12.72 o 10 2 1 1685.54 1634.03 15.65 o 12 2 1 382.08 377.88 7.66 o 14 2 1 44.75 38.25 6.56 o -15 3 1 1.16 7.00 7.59 o -13 3 1 312.22 314.99 8.19 o -11 3 1 1662.55 1632.17 17.56 o -9 3 1 270.31 279.64 10.91 o -7 3 1 782.09 838.11 13.29 o -5 3 1 70.06 57.09 4.93 o -3 3 1 3927.18 3934.48 35.29 o -1 3 1 5589.21 5656.02 56.75 o 1 3 1 10870.03 10970.55 99.48 o 3 3 1 2371.56 2461.80 24.13 o 5 3 1 43.72 36.55 4.75 o 7 3 1 2213.60 2157.41 23.20 o 9 3 1 60.05 47.96 6.49 o 11 3 1 353.31 325.25 9.06 o 13 3 1 1.49 0.66 4.98 o 15 3 1 115.07 147.27 22.03 o -14 4 1 339.29 351.25 15.55 o -12 4 1 150.28 158.39 11.94 o -10 4 1 2424.71 2525.82 29.58 o -8 4 1 4233.27 4277.05 40.79 o -6 4 1 349.96 360.66 8.65 o -4 4 1 9980.27 10370.66 98.33 o -2 4 1 1220.75 1252.21 17.65 o 0 4 1 34.40 37.44 8.07 o 2 4 1 7.88 -2.60 7.22 o 4 4 1 6140.91 6098.90 105.25 o 6 4 1 8.46 17.75 5.12 o 8 4 1 826.31 835.92 16.91 o 10 4 1 61.79 57.08 7.13 o 12 4 1 16.67 5.51 5.57 o 14 4 1 0.24 3.42 6.53 o -13 5 1 68.42 41.71 13.60 o -11 5 1 767.03 781.42 18.20 o -9 5 1 1071.55 976.47 29.03 o -7 5 1 197.67 217.10 9.31 o -5 5 1 151.00 104.70 10.28 o -3 5 1 721.80 851.74 18.50 o -1 5 1 2578.17 2450.93 28.65 o 1 5 1 0.25 13.43 9.39 o 3 5 1 1810.43 1846.27 24.69 o 5 5 1 772.33 788.92 13.92 o 7 5 1 912.85 869.50 13.93 o 9 5 1 415.59 471.56 17.79 o 11 5 1 127.36 175.87 19.59 o 13 5 1 8.38 5.75 8.35 o -12 6 1 13.51 1.82 12.69 o -10 6 1 5.06 -3.85 9.57 o -8 6 1 4090.48 4051.51 42.81 o -6 6 1 136.41 175.18 10.58 o -4 6 1 671.54 638.46 17.90 o -2 6 1 2615.79 2623.91 33.53 o 0 6 1 158.78 167.46 16.59 o 2 6 1 17.57 21.01 10.83 o 4 6 1 2167.59 2137.29 32.12 o 6 6 1 2385.04 2410.44 27.85 o 8 6 1 1744.41 1740.98 28.78 o 10 6 1 13.71 0.75 12.78 o 12 6 1 21.77 33.77 13.48 o -11 7 1 64.88 83.98 18.01 o -9 7 1 2.64 7.70 9.68 o -7 7 1 1.88 13.84 9.18 o -5 7 1 17.56 17.99 11.39 o -3 7 1 624.23 580.45 18.89 o -1 7 1 0.32 16.82 10.40 o 1 7 1 1854.43 1794.61 28.81 o 3 7 1 1213.83 1253.93 29.84 o 5 7 1 28.96 20.55 9.14 o 7 7 1 8.23 17.61 14.05 o 9 7 1 1825.28 1817.05 32.19 o -8 8 1 627.79 603.19 18.20 o -6 8 1 2125.07 2181.92 34.82 o -4 8 1 42.31 45.84 12.57 o -2 8 1 10.82 -1.94 12.48 o 0 8 1 406.29 330.66 18.83 o 2 8 1 5.30 22.56 13.03 o 4 8 1 1608.41 1639.67 33.08 o 6 8 1 579.25 619.04 18.11 o -3 9 1 3.96 3.10 21.67 o -1 9 1 332.11 368.87 20.42 o 1 9 1 45.07 54.68 16.68 o 3 9 1 1.97 6.90 15.11 o -16 0 2 172.73 194.46 11.25 o -14 0 2 33.29 45.46 7.83 o -12 0 2 1395.20 1376.42 65.48 o -10 0 2 1713.73 1616.58 19.42 o -8 0 2 51.80 61.82 5.38 o -6 0 2 1.22 25.60 4.62 o -4 0 2 426.70 559.89 11.65 o 2 0 2 18323.62 17951.67 173.14 o 4 0 2 11583.87 11054.85 105.37 o 6 0 2 17246.81 18650.15 202.26 o 8 0 2 316.43 376.03 9.40 o 10 0 2 2949.81 2785.78 32.73 o 12 0 2 359.73 359.51 18.39 o 14 0 2 66.54 124.33 16.84 o -15 1 2 1.64 7.96 5.59 o -13 1 2 718.35 697.11 11.43 o -11 1 2 631.64 645.58 9.28 o -9 1 2 114.09 139.28 4.74 o -7 1 2 330.52 266.93 7.07 o -5 1 2 1671.48 1646.06 14.13 o -3 1 2 3951.66 3511.20 28.10 o -1 1 2 814.59 819.89 9.12 o 1 1 2 6723.54 6570.46 39.92 o 3 1 2 15828.38 15066.73 145.11 o 5 1 2 3044.24 3232.67 22.06 o 7 1 2 1771.28 1823.65 13.02 o 9 1 2 209.80 198.59 6.36 o 11 1 2 682.45 692.00 17.32 o 13 1 2 133.34 145.27 10.57 o 15 1 2 622.17 631.20 35.50 o -16 2 2 2.72 10.96 7.26 o -14 2 2 1049.39 1023.20 15.57 o -12 2 2 103.08 124.66 5.97 o -10 2 2 504.89 523.45 9.11 o -8 2 2 53.69 58.93 11.54 o -6 2 2 1804.26 1795.15 17.49 o -4 2 2 21908.45 22038.48 213.45 o -2 2 2 53979.91 58434.27 692.62 o 0 2 2 553.93 606.15 9.28 o 2 2 2 1276.17 1098.02 18.21 o 4 2 2 4904.19 4902.67 34.97 o 6 2 2 10.37 41.91 3.43 o 8 2 2 6476.58 6862.77 46.73 o 10 2 2 47.89 60.92 5.77 o 12 2 2 1.45 2.27 3.67 o 14 2 2 415.54 460.50 27.51 o -15 3 2 3.77 0.92 6.24 o -13 3 2 868.56 873.71 13.26 o -11 3 2 142.20 160.41 6.25 o -9 3 2 61.98 90.34 11.19 o -7 3 2 2762.61 2814.56 24.12 o -5 3 2 396.51 374.12 11.07 o -3 3 2 1687.67 1806.42 21.11 o -1 3 2 13433.43 13916.44 129.33 o 1 3 2 1348.60 1219.69 15.25 o 3 3 2 11.98 12.70 4.98 o 5 3 2 1662.71 1821.12 18.98 o 7 3 2 136.57 160.03 12.98 o 9 3 2 669.59 609.39 11.11 o 11 3 2 251.67 259.82 8.90 o 13 3 2 180.39 181.32 7.02 o -14 4 2 226.46 223.08 10.53 o -12 4 2 218.89 196.55 11.56 o -10 4 2 1321.08 1291.39 20.23 o -8 4 2 174.91 180.43 7.71 o -6 4 2 29.27 7.54 5.50 o -4 4 2 3853.93 3922.83 54.89 o -2 4 2 6582.54 6458.02 59.97 o 0 4 2 2340.63 2354.68 26.02 o 2 4 2 1438.62 1545.11 19.26 o 4 4 2 4545.99 4786.54 42.14 o 6 4 2 2187.96 2096.12 21.45 o 8 4 2 2895.20 2920.82 32.92 o 10 4 2 40.75 21.88 6.34 o 12 4 2 228.44 261.60 13.37 o -13 5 2 421.53 446.52 22.09 o -11 5 2 89.80 85.29 9.73 o -9 5 2 1344.56 1352.74 21.25 o -7 5 2 2075.36 2211.01 26.44 o -5 5 2 2882.39 2831.86 36.19 o -3 5 2 2559.07 2570.31 31.49 o -1 5 2 529.23 582.33 17.02 o 1 5 2 907.75 912.28 15.68 o 3 5 2 1674.61 1611.08 28.31 o 5 5 2 74.81 86.55 10.08 o 7 5 2 1991.54 1975.50 39.55 o 9 5 2 5.05 11.90 7.81 o 11 5 2 7.40 7.43 6.53 o -12 6 2 98.95 79.59 19.48 o -10 6 2 65.93 50.78 19.53 o -8 6 2 3405.05 3501.75 39.59 o -6 6 2 492.40 539.84 31.14 o -4 6 2 3564.91 3582.76 44.32 o -2 6 2 1.96 15.95 8.59 o 0 6 2 1119.11 1100.44 20.15 o 2 6 2 297.82 319.74 14.09 o 4 6 2 569.99 547.96 15.45 o 6 6 2 0.00 -5.24 14.68 o 8 6 2 80.77 79.74 8.53 o 10 6 2 1.25 -1.90 9.65 o -11 7 2 695.59 729.25 21.18 o -9 7 2 212.25 210.67 19.01 o -7 7 2 681.92 705.53 16.97 o -5 7 2 284.08 299.02 23.71 o -3 7 2 928.46 850.98 22.68 o -1 7 2 535.64 573.71 27.44 o 1 7 2 859.33 762.21 20.45 o 3 7 2 156.61 160.45 22.70 o 5 7 2 261.07 291.11 14.27 o 7 7 2 38.53 60.80 12.51 o 9 7 2 29.40 23.01 9.90 o -8 8 2 11.83 4.27 10.17 o -6 8 2 485.16 440.47 20.26 o -4 8 2 173.69 167.53 16.50 o -2 8 2 95.99 92.70 14.69 o 0 8 2 417.53 451.44 25.74 o 2 8 2 173.58 205.15 18.89 o 4 8 2 12.26 18.30 10.76 o 6 8 2 352.48 339.43 17.24 o -3 9 2 84.30 78.34 15.73 o -1 9 2 222.87 243.17 20.63 o 1 9 2 667.33 668.21 38.46 o 3 9 2 121.59 91.37 26.63 o -17 1 3 605.24 613.99 31.48 o -15 1 3 1830.55 1823.91 28.16 o -13 1 3 269.53 255.67 7.72 o -11 1 3 2524.17 2407.63 19.62 o -9 1 3 774.65 785.05 8.05 o -7 1 3 73.63 111.67 3.49 o -5 1 3 3737.24 3738.30 26.26 o -3 1 3 35524.82 35087.01 743.94 o -1 1 3 878.03 735.66 7.73 o 1 1 3 13818.10 13277.08 101.28 o 3 1 3 388.55 348.54 3.91 o 5 1 3 16700.80 17827.36 121.93 o 7 1 3 2255.49 2276.15 15.44 o 9 1 3 1215.53 1171.56 16.37 o 11 1 3 583.72 526.78 7.80 o 13 1 3 64.32 0.15 8.64 o -16 2 3 1.17 4.93 6.01 o -14 2 3 96.97 94.02 6.10 o -12 2 3 511.93 541.14 13.02 o -10 2 3 2091.33 2012.21 17.60 o -8 2 3 516.30 587.04 8.77 o -6 2 3 546.37 548.30 15.36 o -4 2 3 465.89 531.43 9.76 o -2 2 3 42480.45 44119.64 489.75 o 0 2 3 3888.93 3790.21 52.69 o 2 2 3 438.64 435.14 11.73 o 4 2 3 10949.73 11460.80 80.13 o 6 2 3 1585.79 1507.77 12.86 o 8 2 3 138.28 165.78 7.22 o 10 2 3 706.06 657.99 9.39 o 12 2 3 1.33 11.92 4.18 o 14 2 3 162.56 153.91 21.68 o -15 3 3 9.23 8.85 7.17 o -13 3 3 0.10 2.10 5.42 o -11 3 3 98.20 124.01 6.71 o -9 3 3 6177.38 6220.27 62.43 o -7 3 3 0.02 2.97 4.38 o -5 3 3 832.19 844.64 12.63 o -3 3 3 106.43 96.86 6.41 o -1 3 3 12905.97 12365.23 115.37 o 1 3 3 2407.99 2422.46 22.77 o 3 3 3 816.84 739.46 10.84 o 5 3 3 807.32 908.42 10.50 o 7 3 3 2437.03 2411.26 25.17 o 9 3 3 858.53 890.13 12.77 o 11 3 3 181.71 145.68 7.02 o 13 3 3 1.79 -2.72 6.17 o -14 4 3 24.12 29.67 8.86 o -12 4 3 1315.91 1392.70 17.71 o -10 4 3 7400.89 7278.60 75.10 o -8 4 3 2960.90 2904.42 29.01 o -6 4 3 507.51 543.54 12.02 o -4 4 3 27983.10 28842.76 313.05 o -2 4 3 3040.45 3396.03 34.90 o 0 4 3 483.03 501.50 11.23 o 2 4 3 73.25 108.03 6.78 o 4 4 3 1023.60 1053.82 13.47 o 6 4 3 79.63 126.96 6.52 o 8 4 3 116.31 170.23 12.59 o 10 4 3 956.90 912.45 17.42 o 12 4 3 66.64 64.34 10.39 o -13 5 3 0.06 -8.24 8.24 o -11 5 3 32.68 41.15 12.08 o -9 5 3 117.59 127.69 11.55 o -7 5 3 163.62 193.49 10.88 o -5 5 3 1479.93 1517.13 23.26 o -3 5 3 1017.80 1127.44 17.93 o -1 5 3 854.50 926.31 17.29 o 1 5 3 334.31 255.97 10.42 o 3 5 3 5.08 -5.28 5.71 o 5 5 3 3516.77 3734.57 37.91 o 7 5 3 344.52 432.73 11.97 o 9 5 3 16.55 18.01 8.37 o 11 5 3 9.30 13.07 8.61 o -12 6 3 0.29 -5.73 9.14 o -10 6 3 1918.89 1895.99 30.12 o -8 6 3 1626.38 1618.45 23.91 o -6 6 3 16.23 11.04 8.48 o -4 6 3 2662.50 2691.43 36.72 o -2 6 3 844.08 994.76 22.61 o 0 6 3 124.68 116.53 10.51 o 2 6 3 430.94 370.84 14.01 o 4 6 3 4771.09 4771.73 46.92 o 6 6 3 366.89 401.31 11.64 o 8 6 3 33.69 39.46 9.29 o 10 6 3 0.74 -4.24 9.75 o -11 7 3 198.18 176.48 52.23 o -9 7 3 135.46 132.19 14.07 o -7 7 3 6.13 -9.16 10.52 o -5 7 3 1373.37 1386.48 45.06 o -3 7 3 567.61 568.77 18.99 o -1 7 3 78.74 66.69 11.44 o 1 7 3 246.33 215.67 14.68 o 3 7 3 145.71 112.82 21.56 o 5 7 3 0.48 15.97 8.11 o 7 7 3 27.31 16.39 10.11 o 9 7 3 0.06 -5.37 8.59 o -8 8 3 243.50 254.66 15.18 o -6 8 3 294.77 237.48 23.72 o -4 8 3 857.44 831.31 23.23 o -2 8 3 293.82 320.57 18.49 o 0 8 3 243.61 255.75 18.37 o 2 8 3 131.50 121.06 14.95 o 4 8 3 327.39 330.49 21.84 o 6 8 3 6.69 9.97 11.57 o -3 9 3 2.37 26.25 15.17 o -1 9 3 43.71 64.10 15.40 o 1 9 3 5.07 -7.58 13.61 o -16 0 4 1088.14 1068.31 20.45 o -14 0 4 792.45 747.80 23.44 o -12 0 4 10791.25 10896.18 215.34 o -10 0 4 565.92 558.79 10.71 o -8 0 4 2338.22 2476.78 37.07 o -6 0 4 11059.26 10157.37 101.90 o -4 0 4 6138.64 5248.72 37.59 o -2 0 4 11724.82 10142.42 114.09 o 0 0 4 6403.01 6412.98 51.42 o 2 0 4 2072.66 2180.07 42.62 o 4 0 4 24375.88 25300.55 592.33 o 6 0 4 2564.44 2832.93 32.25 o 8 0 4 4411.24 4313.84 80.45 o 10 0 4 676.86 766.63 11.91 o 12 0 4 280.59 259.23 13.33 o 14 0 4 1538.23 1563.20 46.35 o -17 1 4 13.43 14.57 12.76 o -15 1 4 211.45 209.22 9.95 o -13 1 4 2412.90 2440.50 24.54 o -11 1 4 4325.55 4247.27 39.67 o -9 1 4 654.73 726.91 9.86 o -7 1 4 1.31 -0.92 3.89 o -5 1 4 36222.71 36754.69 682.40 o -3 1 4 5793.86 5531.83 52.87 o -1 1 4 2145.60 2122.75 19.78 o 1 1 4 10030.26 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