#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:39:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/47/2234755.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_2234755_Fobs loop_ _publ_author_name 'Zhang, Yi' 'Zhu, Bo Han' _publ_section_title ; 1-Cyanomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridocadmate(II) ; _journal_coeditor_code PV2531 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m687 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.894 _cell_angle_gamma 90.000 _cell_length_a 8.3747 _cell_length_b 13.7721 _cell_length_c 12.1526 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file pv2531Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.70 _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+1/2' '-x, -y, -z' 'x, -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 21662.31 23574.59 553.72 o 3 0 0 17717.59 18767.21 279.47 o 4 0 0 26288.42 28011.61 880.62 o 5 0 0 24629.53 25419.85 1019.63 o 6 0 0 307.86 306.85 13.19 o 7 0 0 13804.13 13402.62 306.45 o 8 0 0 1526.45 1435.65 63.39 o 9 0 0 4368.69 4270.67 166.41 o 10 0 0 683.64 732.68 56.10 o 2 1 0 7189.17 7761.08 117.56 o 3 1 0 43598.83 48138.20 1598.33 o 4 1 0 17044.06 17831.06 250.64 o 5 1 0 11733.44 11804.30 145.98 o 6 1 0 4334.73 4446.29 71.79 o 7 1 0 297.87 309.35 11.80 o 8 1 0 7008.61 6951.88 143.29 o 9 1 0 8.99 21.40 14.91 o 10 1 0 1182.33 1184.43 49.52 o 1 2 0 3510.10 3578.61 61.26 o 2 2 0 32929.59 36148.58 868.12 o 3 2 0 8928.51 9439.07 103.54 o 4 2 0 18469.79 18670.97 318.23 o 5 2 0 6676.34 6949.12 90.58 o 6 2 0 1267.93 1204.92 25.12 o 7 2 0 6137.51 6126.56 118.78 o 8 2 0 584.05 546.78 20.86 o 9 2 0 3346.45 3313.35 99.65 o 10 2 0 88.04 125.88 18.39 o 1 3 0 40867.97 40450.03 236.07 o 2 3 0 18.99 46.93 2.92 o 3 3 0 6893.60 7118.00 143.41 o 4 3 0 1330.20 1281.33 32.55 o 5 3 0 6569.33 6474.56 92.96 o 6 3 0 8474.32 8611.58 123.94 o 7 3 0 4711.07 4757.98 111.39 o 8 3 0 3608.87 3756.08 86.08 o 9 3 0 312.37 293.77 21.84 o 10 3 0 2792.51 2630.92 114.70 o 0 4 0 1472.78 1258.52 18.59 o 1 4 0 109.01 122.11 3.74 o 2 4 0 41166.57 41550.87 723.41 o 3 4 0 5106.23 5651.96 129.47 o 4 4 0 7324.37 7714.95 111.64 o 5 4 0 2069.56 2029.19 54.41 o 6 4 0 8945.49 8898.10 154.43 o 7 4 0 3807.25 3904.43 81.78 o 8 4 0 1.66 14.53 7.18 o 9 4 0 2133.80 2133.49 65.95 o 10 4 0 315.49 314.82 30.58 o 1 5 0 23909.94 23365.57 282.05 o 2 5 0 5093.97 5234.71 103.01 o 3 5 0 14538.80 16003.60 304.50 o 4 5 0 2615.26 2658.22 66.56 o 5 5 0 3570.40 3616.51 77.09 o 6 5 0 6151.79 6166.66 100.08 o 7 5 0 643.97 690.02 23.69 o 8 5 0 1798.17 1678.99 55.23 o 9 5 0 33.31 32.11 11.58 o 10 5 0 2882.63 2882.04 126.26 o 0 6 0 10241.37 10259.55 233.08 o 1 6 0 650.32 615.67 9.86 o 2 6 0 30067.34 29082.30 310.31 o 3 6 0 2466.33 2479.76 77.91 o 4 6 0 314.00 292.13 9.37 o 5 6 0 9859.25 9880.48 134.75 o 6 6 0 2272.23 2257.64 40.49 o 7 6 0 2995.02 2923.43 63.50 o 8 6 0 225.43 248.28 19.91 o 9 6 0 843.12 809.45 39.49 o 10 6 0 0.07 47.12 43.64 o 1 7 0 17312.83 17129.95 222.88 o 2 7 0 4291.74 4326.68 67.26 o 3 7 0 8224.96 7420.76 358.00 o 4 7 0 2964.74 3042.38 55.17 o 5 7 0 1160.63 1134.19 28.02 o 6 7 0 4404.37 4226.88 99.07 o 7 7 0 220.34 232.79 18.48 o 8 7 0 1225.22 1197.25 48.21 o 9 7 0 282.20 289.87 27.47 o 0 8 0 9945.86 9364.06 160.17 o 1 8 0 2626.92 2711.01 35.61 o 2 8 0 4160.77 4210.97 70.21 o 3 8 0 934.29 880.74 20.63 o 4 8 0 5711.97 5675.87 120.27 o 5 8 0 3301.72 3166.99 64.57 o 6 8 0 273.79 285.39 18.18 o 7 8 0 510.20 466.38 25.12 o 8 8 0 188.89 193.81 19.52 o 9 8 0 1349.93 1330.34 58.84 o 1 9 0 1114.88 1140.85 21.48 o 2 9 0 762.00 792.80 21.26 o 3 9 0 886.77 873.66 23.71 o 4 9 0 639.08 673.42 26.11 o 5 9 0 327.43 300.64 13.89 o 6 9 0 134.66 131.40 13.44 o 7 9 0 103.12 143.26 16.73 o 8 9 0 1038.17 1014.74 46.53 o 9 9 0 258.82 263.05 26.43 o 0 10 0 3221.71 3351.04 71.95 o 1 10 0 0.07 10.19 7.51 o 2 10 0 1501.77 1434.33 35.68 o 3 10 0 0.49 10.66 5.34 o 4 10 0 2109.79 2110.64 50.96 o 5 10 0 88.74 130.74 18.70 o 6 10 0 91.71 109.94 16.41 o 7 10 0 56.15 62.44 14.27 o 8 10 0 429.49 452.67 29.67 o 1 11 0 108.85 97.66 9.88 o 2 11 0 3.34 6.35 5.28 o 3 11 0 354.43 364.92 18.45 o 4 11 0 247.10 261.96 16.51 o 5 11 0 308.78 323.77 21.05 o 6 11 0 1.54 2.67 7.80 o 7 11 0 20.26 20.69 11.92 o 8 11 0 119.72 98.71 19.15 o 0 12 0 136.57 119.31 15.19 o 1 12 0 362.31 317.57 14.85 o 2 12 0 284.93 275.32 14.20 o 3 12 0 126.50 159.82 12.70 o 4 12 0 4.33 30.47 9.42 o 5 12 0 24.89 40.88 8.09 o 6 12 0 80.05 90.09 14.55 o 7 12 0 403.73 437.14 29.17 o 8 12 0 66.68 51.47 16.59 o 1 13 0 453.86 465.68 18.62 o 2 13 0 609.70 576.90 22.35 o 3 13 0 12.02 25.86 10.52 o 4 13 0 399.39 366.23 20.32 o 5 13 0 4.70 0.98 8.59 o 6 13 0 106.82 93.73 14.38 o 7 13 0 226.66 211.29 21.34 o 0 14 0 461.56 434.90 35.47 o 1 14 0 211.60 199.00 17.98 o 2 14 0 44.60 87.93 12.18 o 3 14 0 130.62 140.22 13.57 o 4 14 0 344.01 304.29 18.81 o 5 14 0 63.88 89.28 15.80 o 6 14 0 3.31 4.66 8.61 o 1 15 0 133.29 129.92 12.90 o 2 15 0 10.56 14.99 10.49 o 3 15 0 31.16 39.34 10.16 o 4 15 0 174.91 164.16 16.62 o 5 15 0 120.40 108.10 17.75 o 0 16 0 1413.09 1379.30 78.45 o 1 16 0 0.01 9.41 10.46 o 2 16 0 281.83 283.10 23.92 o 3 16 0 902.55 866.38 41.32 o 4 16 0 371.18 352.96 33.94 o 1 17 0 1206.87 1130.38 50.68 o 2 17 0 92.70 94.21 16.57 o 3 17 0 442.80 385.22 36.53 o -10 1 1 52.15 62.48 16.01 o -9 1 1 298.09 311.80 23.05 o -8 1 1 217.48 234.70 18.71 o -7 1 1 148.28 143.77 13.60 o -6 1 1 278.56 258.39 10.55 o -5 1 1 943.32 1009.87 37.37 o -4 1 1 11046.29 12043.82 165.19 o -3 1 1 510.81 525.74 12.47 o -2 1 1 8824.09 9511.19 164.44 o -1 1 1 3570.22 3579.52 41.71 o 1 1 1 2347.53 2280.71 33.66 o 2 1 1 2529.71 2674.03 58.08 o 3 1 1 525.20 564.96 19.32 o 4 1 1 1200.30 1157.90 19.34 o 5 1 1 51.94 64.74 5.18 o 6 1 1 3.25 10.37 3.64 o 7 1 1 513.64 508.09 14.11 o 8 1 1 1530.08 1500.03 35.33 o 9 1 1 18.22 21.60 10.31 o 10 1 1 35.11 69.87 17.54 o -10 2 1 0.19 -0.93 8.43 o -9 2 1 436.81 417.10 24.28 o -8 2 1 1572.94 1639.44 43.54 o -7 2 1 2603.33 2688.05 72.36 o -6 2 1 303.14 297.36 12.08 o -5 2 1 1103.07 1139.93 35.88 o -4 2 1 3176.62 3386.31 73.91 o -3 2 1 116.24 112.76 15.55 o -2 2 1 9354.80 10084.18 131.36 o -1 2 1 4150.48 4270.87 66.43 o 0 2 1 7444.43 7138.55 62.68 o 1 2 1 269.29 228.48 5.78 o 2 2 1 27.66 33.36 2.38 o 3 2 1 102.23 127.90 5.73 o 4 2 1 195.15 201.34 9.33 o 5 2 1 664.52 628.01 21.79 o 6 2 1 36.22 38.19 5.04 o 7 2 1 9.68 8.73 4.86 o 8 2 1 1140.82 1109.07 34.11 o 9 2 1 83.75 100.23 14.52 o 10 2 1 4.04 1.49 9.00 o -10 3 1 1.36 -1.71 12.55 o -9 3 1 363.65 363.69 24.27 o -8 3 1 472.07 508.38 20.02 o -7 3 1 58.39 73.38 9.33 o -6 3 1 25.41 64.67 9.34 o -5 3 1 33.76 42.77 3.13 o -4 3 1 5841.02 5749.46 125.82 o -3 3 1 772.81 823.25 24.52 o -2 3 1 1143.63 1273.69 17.04 o -1 3 1 5.15 27.55 4.44 o 0 3 1 15935.13 17020.32 241.93 o 1 3 1 81.98 81.07 1.79 o 2 3 1 3024.43 3317.56 40.62 o 3 3 1 1577.65 1628.83 23.42 o 4 3 1 10216.86 10515.45 123.68 o 5 3 1 812.06 804.90 19.61 o 6 3 1 1429.77 1391.26 29.48 o 7 3 1 1034.25 1065.18 29.36 o 8 3 1 1445.84 1463.50 41.26 o 9 3 1 245.75 262.43 16.38 o 10 3 1 134.15 197.10 26.48 o -10 4 1 114.70 153.83 22.31 o -9 4 1 69.27 85.29 14.61 o -8 4 1 2326.53 2341.17 58.50 o -7 4 1 29.78 36.88 7.77 o -6 4 1 364.97 373.25 23.06 o -5 4 1 3073.97 2932.81 93.51 o -4 4 1 5150.62 5094.31 83.73 o -3 4 1 7803.83 8154.03 156.48 o -2 4 1 269.73 240.44 9.53 o -1 4 1 12471.01 13236.24 373.92 o 0 4 1 93.55 97.39 4.07 o 1 4 1 7234.19 7387.01 80.74 o 2 4 1 9105.88 9259.83 100.70 o 3 4 1 5494.38 5722.52 92.80 o 4 4 1 3708.61 3792.49 48.83 o 5 4 1 863.95 829.05 16.62 o 6 4 1 1460.78 1397.86 42.36 o 7 4 1 116.12 124.64 9.89 o 8 4 1 996.85 1054.76 33.35 o 9 4 1 158.44 182.96 21.51 o 10 4 1 101.00 131.88 26.97 o -10 5 1 21.82 15.98 15.26 o -9 5 1 207.04 225.64 25.58 o -8 5 1 28.71 25.78 7.51 o -7 5 1 2941.07 2904.90 79.69 o -6 5 1 241.04 296.03 21.98 o -5 5 1 3291.97 3364.46 91.60 o -4 5 1 1568.19 1521.08 39.00 o -3 5 1 7299.67 7681.67 97.39 o -2 5 1 13043.03 13708.50 255.79 o -1 5 1 187.19 187.40 7.77 o 0 5 1 28688.79 28931.51 600.55 o 1 5 1 527.53 559.54 5.38 o 2 5 1 16308.39 16476.63 271.52 o 3 5 1 6381.01 6329.38 79.70 o 4 5 1 2386.73 2539.32 38.38 o 5 5 1 4072.01 4070.71 60.81 o 6 5 1 354.92 337.45 17.72 o 7 5 1 4237.30 4343.71 89.78 o 8 5 1 65.11 88.47 16.37 o 9 5 1 543.86 525.66 28.49 o 10 5 1 70.69 88.17 23.68 o -10 6 1 871.97 814.55 57.07 o -9 6 1 4.12 15.76 13.40 o -8 6 1 337.79 364.38 22.94 o -7 6 1 525.68 515.73 18.45 o -6 6 1 4209.25 4373.71 97.65 o -5 6 1 3274.49 3336.97 87.73 o -4 6 1 684.70 670.08 13.79 o -3 6 1 6357.90 6577.87 100.35 o -2 6 1 2641.06 2834.80 43.24 o -1 6 1 9219.25 9260.18 100.22 o 0 6 1 3578.27 3676.58 40.83 o 1 6 1 10861.76 10720.34 95.75 o 2 6 1 1469.72 1454.34 25.80 o 3 6 1 7055.46 6846.04 102.09 o 4 6 1 3492.93 3588.96 48.23 o 5 6 1 1054.12 1037.96 20.24 o 6 6 1 2939.94 2914.44 49.41 o 7 6 1 21.30 41.75 18.09 o 8 6 1 931.47 923.51 39.59 o 9 6 1 0.02 3.30 8.52 o 10 6 1 947.50 924.46 56.00 o -10 7 1 332.01 392.51 68.39 o -9 7 1 1182.45 1147.75 56.72 o -8 7 1 188.54 210.06 20.71 o -7 7 1 1609.72 1632.49 54.14 o -6 7 1 3358.67 3420.33 67.19 o -5 7 1 203.71 252.15 16.05 o -4 7 1 1495.42 1530.79 31.03 o -3 7 1 548.48 536.43 11.77 o -2 7 1 24898.25 25979.10 302.52 o -1 7 1 35.79 40.59 3.26 o 0 7 1 1134.68 1157.76 18.00 o 1 7 1 1124.62 1162.77 15.43 o 2 7 1 12929.55 12568.25 183.02 o 3 7 1 4415.41 4522.42 75.61 o 4 7 1 67.71 78.98 9.98 o 5 7 1 3166.63 3151.21 63.92 o 6 7 1 5615.81 5590.98 113.52 o 7 7 1 2595.45 2650.84 90.08 o 8 7 1 277.20 278.89 21.76 o 9 7 1 982.65 975.95 44.17 o -9 8 1 135.91 172.91 23.13 o -8 8 1 558.40 550.91 31.37 o -7 8 1 2140.44 2187.99 70.36 o -6 8 1 3977.05 3829.63 103.66 o -5 8 1 5440.86 5614.10 104.51 o -4 8 1 128.52 135.20 11.10 o -3 8 1 5970.57 5918.34 116.34 o -2 8 1 74.71 88.77 9.47 o -1 8 1 4011.97 3869.85 51.47 o 0 8 1 643.34 669.72 12.93 o 1 8 1 5455.43 5675.37 64.07 o 2 8 1 425.65 397.72 13.10 o 3 8 1 2989.38 3077.25 57.59 o 4 8 1 437.07 428.57 15.74 o 5 8 1 247.89 260.67 16.01 o 6 8 1 1823.87 1870.98 48.24 o 7 8 1 956.33 945.84 39.48 o 8 8 1 505.28 556.63 32.96 o 9 8 1 302.68 345.08 28.29 o -9 9 1 1550.55 1483.73 68.83 o -8 9 1 713.59 730.92 38.76 o -7 9 1 450.65 497.77 28.86 o -6 9 1 4588.00 4767.67 128.81 o -5 9 1 2241.41 2223.60 50.02 o -4 9 1 1798.56 1806.82 42.33 o -3 9 1 80.53 84.41 7.85 o -2 9 1 7824.07 7803.23 103.84 o -1 9 1 43.66 69.92 11.70 o 0 9 1 2151.79 2224.40 40.78 o 1 9 1 2838.65 2754.06 36.25 o 2 9 1 7838.89 7625.18 131.06 o 3 9 1 52.88 57.18 6.49 o 4 9 1 2465.49 2503.08 55.34 o 5 9 1 1308.12 1351.96 42.72 o 6 9 1 1460.35 1467.74 40.06 o 7 9 1 954.14 982.83 41.88 o 8 9 1 0.19 10.34 10.51 o 9 9 1 1781.59 1688.14 67.86 o -9 10 1 56.19 25.04 17.22 o -8 10 1 1974.83 1888.75 71.04 o -7 10 1 930.76 918.88 42.47 o -6 10 1 1228.18 1287.62 48.83 o -5 10 1 1205.90 1175.26 33.78 o -4 10 1 336.87 350.97 18.55 o -3 10 1 11667.66 11726.16 213.34 o -2 10 1 141.75 163.17 17.54 o -1 10 1 9899.02 9877.40 139.36 o 0 10 1 117.17 116.49 15.33 o 1 10 1 6451.95 6446.79 135.92 o 2 10 1 1698.79 1718.39 39.39 o 3 10 1 1046.76 1078.26 28.82 o 4 10 1 5621.74 5565.18 115.17 o 5 10 1 1917.97 1997.07 53.11 o 6 10 1 2753.08 2703.93 69.40 o 7 10 1 263.42 237.82 20.83 o 8 10 1 973.03 945.53 46.07 o -8 11 1 182.80 191.56 23.47 o -7 11 1 912.14 885.86 43.53 o -6 11 1 280.40 276.51 17.84 o -5 11 1 3040.90 2973.76 73.84 o -4 11 1 5687.43 5822.03 122.68 o -3 11 1 473.69 490.68 21.84 o -2 11 1 1447.44 1438.06 36.15 o -1 11 1 400.50 388.87 17.49 o 0 11 1 13536.97 13253.46 190.17 o 1 11 1 2395.73 2282.79 59.42 o 2 11 1 7003.05 7017.83 135.17 o 3 11 1 1189.35 1117.60 33.19 o 4 11 1 3377.58 3262.54 75.12 o 5 11 1 5195.79 5100.03 116.60 o 6 11 1 23.89 22.81 10.03 o 7 11 1 1295.82 1255.71 52.65 o 8 11 1 85.67 124.29 26.69 o -8 12 1 1724.36 1773.54 76.96 o -7 12 1 404.58 452.83 29.74 o -6 12 1 606.89 642.29 32.55 o -5 12 1 1319.84 1249.63 48.73 o -4 12 1 4459.53 4367.11 100.61 o -3 12 1 4424.92 4482.65 99.60 o -2 12 1 237.07 236.58 13.38 o -1 12 1 9321.35 9098.89 168.68 o 0 12 1 29.98 67.13 12.65 o 1 12 1 6793.06 6840.92 159.78 o 2 12 1 2188.88 2117.82 50.99 o 3 12 1 3815.76 3883.37 89.63 o 4 12 1 2639.32 2626.08 67.94 o 5 12 1 1055.27 998.62 40.41 o 6 12 1 2076.12 2201.29 76.40 o 7 12 1 0.52 27.57 21.52 o -7 13 1 1193.11 1214.96 58.19 o -6 13 1 419.53 442.92 34.14 o -5 13 1 719.34 690.93 33.70 o -4 13 1 2975.29 2974.11 78.40 o -3 13 1 251.91 260.91 16.37 o -2 13 1 3268.31 3095.19 71.32 o -1 13 1 18.55 33.83 11.67 o 0 13 1 7070.51 6837.69 169.10 o 1 13 1 0.39 33.89 13.24 o 2 13 1 520.29 518.03 20.87 o 3 13 1 2469.92 2491.03 65.48 o 4 13 1 3292.13 3283.45 86.13 o 5 13 1 1362.27 1308.25 44.00 o 6 13 1 57.75 106.70 18.65 o 7 13 1 1065.22 1055.75 57.70 o -6 14 1 157.68 153.24 18.59 o -5 14 1 2257.11 2204.15 74.94 o -4 14 1 210.24 173.19 15.68 o -3 14 1 1105.89 1086.79 39.79 o -2 14 1 76.58 77.00 9.54 o -1 14 1 1272.02 1296.43 47.26 o 0 14 1 391.70 354.57 21.62 o 1 14 1 1653.52 1554.83 46.45 o 2 14 1 431.14 432.62 20.47 o 3 14 1 1273.23 1269.68 39.13 o 4 14 1 292.94 276.23 17.97 o 5 14 1 225.41 220.58 21.25 o 6 14 1 540.91 555.07 35.10 o -5 15 1 7.97 11.97 13.23 o -4 15 1 1455.03 1369.03 54.67 o -3 15 1 120.67 128.77 13.61 o -2 15 1 1587.47 1478.99 53.41 o -1 15 1 1091.15 1033.80 43.74 o 0 15 1 738.31 711.20 32.57 o 1 15 1 17.00 28.64 11.15 o 2 15 1 742.21 751.07 34.38 o 3 15 1 881.16 792.10 32.91 o 4 15 1 159.23 173.68 16.48 o 5 15 1 50.46 61.12 16.27 o -4 16 1 6.20 5.36 11.01 o -3 16 1 566.60 553.39 34.33 o -2 16 1 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