#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:04:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181138 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/17/2221792.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_2221792_Fobs loop_ _publ_author_name 'Wang, Fangming' _publ_section_title ; 1,4-Diazoniabicyclo[2.2.2]octane tetrachloridozincate monohydrate ; _journal_coeditor_code RZ2310 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m575 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.4483 _cell_length_b 11.7054 _cell_length_c 12.9757 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file rz2310Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.43 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 24919.04 22240.23 180.14 o 4 0 0 19286.45 19275.96 279.07 o 6 0 0 1916.15 1920.66 50.66 o 8 0 0 2586.46 2667.52 135.27 o 10 0 0 703.75 710.71 82.30 o 2 1 0 3.75 69.38 9.54 o 3 1 0 17207.69 17674.82 163.15 o 4 1 0 1375.56 1587.06 42.55 o 5 1 0 22775.03 22282.63 259.11 o 6 1 0 6.19 38.49 19.91 o 7 1 0 412.60 447.73 36.70 o 8 1 0 6.58 39.11 21.60 o 9 1 0 2442.95 2422.88 100.93 o 10 1 0 7.11 8.36 24.52 o 0 2 0 25263.54 28767.51 215.29 o 1 2 0 18.96 48.38 4.41 o 2 2 0 3221.28 3945.26 40.72 o 3 2 0 199.82 252.86 9.62 o 4 2 0 14173.14 13709.97 291.45 o 5 2 0 631.86 643.11 18.20 o 6 2 0 2809.06 2802.94 63.95 o 7 2 0 258.14 288.72 22.23 o 8 2 0 2645.59 2526.07 96.83 o 9 2 0 272.57 313.21 47.79 o 10 2 0 849.48 785.69 64.15 o 1 3 0 12839.49 12742.66 108.64 o 2 3 0 5.71 66.15 7.51 o 3 3 0 6778.75 7121.48 83.43 o 4 3 0 54.39 79.54 9.16 o 5 3 0 7327.40 7203.12 103.62 o 6 3 0 403.50 443.01 33.10 o 7 3 0 5968.05 6011.37 133.01 o 8 3 0 132.50 200.77 31.46 o 9 3 0 1881.48 1687.61 81.56 o 10 3 0 5.16 17.12 24.14 o 0 4 0 6054.63 5481.72 79.51 o 1 4 0 91.90 135.35 9.84 o 2 4 0 22891.37 22175.68 226.69 o 3 4 0 1602.16 1869.47 31.84 o 4 4 0 3841.61 4009.97 61.95 o 5 4 0 386.78 365.05 18.95 o 6 4 0 2030.55 1884.29 52.71 o 7 4 0 1074.44 1072.09 42.90 o 8 4 0 1000.56 1105.47 58.78 o 9 4 0 43.52 69.19 26.78 o 10 4 0 394.64 494.36 52.48 o 1 5 0 9208.68 8885.35 98.55 o 2 5 0 767.49 771.13 31.29 o 3 5 0 13090.74 12527.99 176.56 o 4 5 0 552.85 604.13 21.29 o 5 5 0 702.19 775.87 26.99 o 6 5 0 159.01 231.81 18.39 o 7 5 0 3376.00 3180.48 89.01 o 8 5 0 71.10 186.66 30.03 o 9 5 0 9.90 54.78 36.79 o 0 6 0 2860.34 3163.37 64.08 o 1 6 0 2288.05 2138.38 57.74 o 2 6 0 18133.10 17825.79 221.07 o 3 6 0 393.91 440.93 23.35 o 4 6 0 559.51 613.47 22.78 o 5 6 0 218.76 267.40 46.12 o 6 6 0 1589.86 1702.46 47.26 o 7 6 0 12.36 52.91 19.22 o 8 6 0 217.59 282.66 28.82 o 9 6 0 7.93 0.00 22.21 o 1 7 0 307.07 326.32 19.36 o 2 7 0 1560.37 1560.79 34.30 o 3 7 0 2869.02 2804.93 54.46 o 4 7 0 160.19 277.78 22.73 o 5 7 0 740.69 755.77 29.98 o 6 7 0 714.08 568.41 30.67 o 7 7 0 2342.32 2245.15 76.08 o 8 7 0 108.62 150.61 25.23 o 9 7 0 6.93 7.53 25.67 o 0 8 0 4.22 83.32 20.03 o 1 8 0 60.66 234.91 29.47 o 2 8 0 1249.29 1341.99 37.79 o 3 8 0 493.44 524.95 22.74 o 4 8 0 8.42 49.15 19.33 o 5 8 0 120.77 207.29 21.73 o 6 8 0 359.22 389.10 25.81 o 7 8 0 26.83 17.97 16.95 o 8 8 0 102.32 104.31 29.17 o 1 9 0 47.88 92.78 13.39 o 2 9 0 28.42 63.51 17.54 o 3 9 0 5.27 20.25 11.62 o 4 9 0 439.81 426.03 28.49 o 5 9 0 382.71 367.24 25.17 o 6 9 0 221.98 219.51 22.72 o 7 9 0 149.01 180.13 33.22 o 8 9 0 13.89 0.00 27.00 o 0 10 0 1376.70 1446.18 58.68 o 1 10 0 680.08 640.49 27.43 o 2 10 0 211.39 187.76 23.94 o 3 10 0 31.02 29.66 13.85 o 4 10 0 200.68 206.11 19.60 o 5 10 0 113.51 136.08 23.39 o 6 10 0 107.16 120.06 24.68 o 7 10 0 0.02 17.06 23.28 o 1 11 0 140.10 169.45 20.14 o 2 11 0 0.00 50.44 24.46 o 3 11 0 41.21 66.99 29.85 o 4 11 0 256.75 294.82 27.30 o 5 11 0 174.52 242.10 29.83 o 6 11 0 84.93 54.32 31.95 o 0 12 0 226.24 281.66 33.08 o 1 12 0 215.31 220.71 23.99 o 2 12 0 126.04 209.10 27.01 o 3 12 0 646.72 628.46 56.80 o 4 12 0 9.90 32.22 19.65 o 5 12 0 13.02 26.57 23.84 o 1 13 0 130.90 139.82 23.91 o 2 13 0 7.49 19.55 17.62 o 3 13 0 55.65 105.77 35.05 o 4 13 0 371.51 398.72 55.20 o 0 14 0 180.00 229.81 74.26 o 1 14 0 124.19 108.58 67.49 o 2 14 0 135.83 184.73 51.38 o 2 0 1 1860.67 1954.83 45.94 o 3 0 1 25.86 38.48 12.82 o 4 0 1 306.43 285.86 8.35 o 5 0 1 200.94 198.96 14.96 o 6 0 1 708.14 697.95 27.81 o 7 0 1 1201.68 1120.46 53.89 o 8 0 1 17.65 89.00 45.01 o 9 0 1 85.69 133.26 31.93 o 10 0 1 0.23 58.99 28.33 o -10 1 1 96.79 196.17 33.95 o -9 1 1 171.33 195.17 37.17 o -8 1 1 50.06 32.52 24.22 o -7 1 1 786.06 797.41 34.72 o -6 1 1 107.12 160.65 19.07 o -5 1 1 372.89 342.50 20.92 o -4 1 1 191.58 235.13 24.71 o -3 1 1 1887.22 1841.72 28.78 o -2 1 1 8707.42 9736.16 61.82 o -1 1 1 1710.96 2092.83 18.92 o 1 1 1 1694.76 2083.03 17.99 o 2 1 1 8691.58 9772.44 90.59 o 3 1 1 1929.74 1869.08 26.71 o 4 1 1 213.10 245.55 13.66 o 5 1 1 353.37 356.11 20.04 o 6 1 1 107.24 118.79 10.23 o 7 1 1 740.63 794.78 45.70 o 8 1 1 48.84 55.54 22.33 o 9 1 1 158.55 214.96 34.73 o 10 1 1 98.74 85.08 36.40 o -10 2 1 63.94 82.36 31.62 o -9 2 1 273.62 303.93 40.36 o -8 2 1 9.83 23.83 23.28 o -7 2 1 1433.69 1360.40 46.82 o -6 2 1 95.63 131.62 26.57 o -5 2 1 277.69 336.37 18.33 o -4 2 1 1960.44 1812.30 28.22 o -3 2 1 7072.18 7257.18 69.56 o -2 2 1 1877.38 1734.68 51.56 o -1 2 1 1494.78 1663.13 21.87 o 0 2 1 6880.03 7063.51 39.40 o 1 2 1 1566.54 1688.68 30.79 o 2 2 1 1887.34 1715.46 20.90 o 3 2 1 7273.18 7374.42 86.97 o 4 2 1 1931.73 1846.02 40.64 o 5 2 1 263.67 299.83 14.66 o 6 2 1 91.04 127.68 20.90 o 7 2 1 1406.26 1385.92 60.86 o 8 2 1 15.18 78.89 33.82 o 9 2 1 273.21 347.03 68.39 o 10 2 1 54.93 80.15 31.73 o -10 3 1 40.36 24.11 36.66 o -9 3 1 94.58 118.03 29.46 o -8 3 1 243.60 252.01 35.46 o -7 3 1 59.99 272.71 50.43 o -6 3 1 1927.40 1866.43 53.00 o -5 3 1 1091.23 1044.72 37.56 o -4 3 1 351.02 369.61 21.44 o -3 3 1 30.10 39.90 12.31 o -2 3 1 16062.46 16185.33 166.34 o -1 3 1 5958.79 5758.09 47.89 o 0 3 1 1357.74 1704.71 17.91 o 1 3 1 5993.24 5718.00 47.98 o 2 3 1 15955.26 16339.43 195.75 o 3 3 1 24.14 56.31 8.64 o 4 3 1 302.17 350.43 27.68 o 5 3 1 1046.62 1084.38 29.36 o 6 3 1 1966.60 1822.98 49.60 o 7 3 1 55.93 210.18 62.06 o 8 3 1 275.28 277.08 34.62 o 9 3 1 82.70 74.59 29.55 o 10 3 1 30.94 62.63 40.29 o -9 4 1 17.54 36.49 21.06 o -8 4 1 202.33 259.88 43.15 o -7 4 1 2411.11 2335.44 76.20 o -6 4 1 174.15 284.50 37.48 o -5 4 1 70.79 78.09 14.56 o -4 4 1 1562.87 1676.64 32.13 o -3 4 1 2381.63 2380.56 41.15 o -2 4 1 1723.01 1529.62 24.74 o -1 4 1 204.88 188.75 11.90 o 0 4 1 12183.56 12827.44 118.13 o 1 4 1 118.70 126.16 8.03 o 2 4 1 1726.05 1493.04 32.27 o 3 4 1 2314.45 2438.41 59.85 o 4 4 1 1555.18 1659.62 44.05 o 5 4 1 40.66 67.26 13.66 o 6 4 1 165.01 233.36 18.94 o 7 4 1 2378.39 2279.81 79.32 o 8 4 1 199.08 202.95 33.50 o 9 4 1 24.34 0.00 20.04 o -9 5 1 87.14 102.47 29.60 o -8 5 1 303.39 268.05 32.07 o -7 5 1 102.72 202.00 23.88 o -6 5 1 2272.02 2208.30 62.47 o -5 5 1 1470.18 1544.17 34.70 o -4 5 1 541.07 580.51 19.81 o -3 5 1 2087.28 2056.92 81.55 o -2 5 1 4460.56 4467.21 60.85 o -1 5 1 241.19 260.53 15.78 o 0 5 1 4.62 16.45 5.56 o 1 5 1 206.54 260.88 10.94 o 2 5 1 4555.38 4588.28 62.93 o 3 5 1 2053.77 2048.86 68.93 o 4 5 1 652.97 640.59 22.50 o 5 5 1 1433.23 1448.51 42.11 o 6 5 1 2287.81 2236.82 63.46 o 7 5 1 94.54 194.78 35.31 o 8 5 1 333.15 376.47 38.30 o 9 5 1 84.81 138.98 32.77 o -9 6 1 114.00 144.80 42.21 o -8 6 1 280.72 269.06 29.27 o -7 6 1 415.80 413.15 32.40 o -6 6 1 134.37 280.34 27.82 o -5 6 1 2360.15 2294.80 48.84 o -4 6 1 536.58 561.26 28.40 o -3 6 1 3533.99 3471.04 61.28 o -2 6 1 442.30 607.59 49.93 o -1 6 1 6934.17 7090.05 97.45 o 0 6 1 870.83 842.05 25.75 o 1 6 1 6878.31 6906.01 88.48 o 2 6 1 439.96 555.25 31.72 o 3 6 1 3573.53 3562.02 55.77 o 4 6 1 543.57 502.69 23.52 o 5 6 1 2493.73 2487.89 62.09 o 6 6 1 131.98 210.24 21.91 o 7 6 1 472.03 488.40 40.22 o 8 6 1 274.98 256.55 34.85 o 9 6 1 106.48 219.45 53.37 o -9 7 1 131.81 164.33 44.54 o -8 7 1 70.47 105.86 28.25 o -7 7 1 317.55 329.22 29.29 o -6 7 1 685.06 666.38 27.51 o -5 7 1 248.65 294.85 22.54 o -4 7 1 2438.06 2393.89 55.12 o -3 7 1 476.72 521.28 22.54 o -2 7 1 2975.36 2986.30 51.33 o -1 7 1 454.75 414.12 26.50 o 0 7 1 10133.94 9867.57 130.54 o 1 7 1 452.07 437.31 16.87 o 2 7 1 3207.53 3221.36 57.01 o 3 7 1 464.65 521.94 22.68 o 4 7 1 2379.04 2323.61 53.41 o 5 7 1 245.39 242.77 26.49 o 6 7 1 580.62 550.71 32.43 o 7 7 1 303.52 326.08 32.29 o 8 7 1 53.35 87.19 27.68 o 9 7 1 123.49 169.70 40.26 o -8 8 1 219.17 224.54 33.07 o -7 8 1 90.56 89.75 21.86 o -6 8 1 224.77 234.48 18.96 o -5 8 1 2768.02 2645.51 62.31 o -4 8 1 886.65 863.06 32.22 o -3 8 1 1337.01 1317.08 55.77 o -2 8 1 836.83 867.89 28.79 o -1 8 1 3804.79 3596.45 72.24 o 0 8 1 370.68 394.97 18.12 o 1 8 1 3642.61 3644.69 64.60 o 2 8 1 821.42 805.03 26.39 o 3 8 1 1143.15 1168.98 33.08 o 4 8 1 870.51 780.80 41.29 o 5 8 1 2813.35 2721.09 69.18 o 6 8 1 213.71 247.85 24.52 o 7 8 1 68.12 43.97 23.95 o 8 8 1 208.99 223.88 48.99 o -8 9 1 521.10 529.41 86.79 o -7 9 1 65.12 81.94 32.34 o -6 9 1 670.87 632.18 33.95 o -5 9 1 140.18 190.86 24.31 o -4 9 1 2782.30 2628.48 111.85 o -3 9 1 1103.64 1035.55 42.34 o -2 9 1 172.98 201.87 18.42 o -1 9 1 1163.97 1076.96 32.58 o 0 9 1 3178.83 3110.14 62.27 o 1 9 1 1201.04 1115.20 33.12 o 2 9 1 141.02 182.38 17.56 o 3 9 1 1097.51 1008.79 35.29 o 4 9 1 2670.67 2662.15 64.37 o 5 9 1 142.22 145.80 20.39 o 6 9 1 661.77 600.25 34.71 o 7 9 1 58.72 82.73 30.72 o 8 9 1 496.35 530.56 60.94 o -7 10 1 258.80 287.47 52.26 o -6 10 1 556.66 535.94 39.94 o -5 10 1 1065.75 1051.58 46.79 o -4 10 1 57.91 84.31 25.58 o -3 10 1 358.51 388.41 38.79 o -2 10 1 500.53 455.89 29.90 o -1 10 1 921.38 901.37 32.89 o 0 10 1 560.96 552.19 26.23 o 1 10 1 1065.72 1048.92 33.07 o 2 10 1 500.16 451.37 24.05 o 3 10 1 402.09 426.48 23.40 o 4 10 1 52.10 100.76 17.44 o 5 10 1 1050.64 1056.42 43.53 o 6 10 1 554.51 521.72 43.43 o 7 10 1 250.96 241.79 39.61 o -6 11 1 202.06 190.53 40.01 o -5 11 1 344.77 377.33 39.15 o -4 11 1 1206.79 1127.42 70.85 o -3 11 1 139.13 147.92 26.91 o -2 11 1 842.54 868.63 41.04 o -1 11 1 378.88 378.54 23.66 o 0 11 1 1902.43 1765.75 49.74 o 1 11 1 382.43 399.26 23.93 o 2 11 1 802.39 790.37 33.83 o 3 11 1 134.86 179.50 25.74 o 4 11 1 1275.02 1211.13 56.72 o 5 11 1 341.29 332.81 35.06 o 6 11 1 256.70 263.64 41.28 o -5 12 1 352.97 395.34 43.83 o -4 12 1 12.71 3.14 20.13 o -3 12 1 1203.57 1138.91 61.55 o -2 12 1 22.88 0.00 17.16 o -1 12 1 1462.14 1418.93 55.97 o 0 12 1 0.44 18.97 16.13 o 1 12 1 1492.11 1384.94 47.10 o 2 12 1 23.99 13.15 12.44 o 3 12 1 1185.05 1141.41 57.11 o 4 12 1 13.88 27.51 22.73 o 5 12 1 314.44 307.56 39.52 o -4 13 1 358.06 363.68 41.59 o -3 13 1 11.24 0.00 21.91 o -2 13 1 788.69 741.02 55.25 o -1 13 1 84.17 104.34 22.13 o 0 13 1 618.81 556.14 40.82 o 1 13 1 79.73 118.51 48.67 o 2 13 1 772.56 852.88 68.94 o 3 13 1 12.12 0.00 20.58 o 4 13 1 342.02 415.72 74.69 o -2 14 1 125.62 246.74 74.17 o -1 14 1 166.64 161.22 50.45 o 0 14 1 60.41 62.70 33.04 o 1 14 1 129.77 110.43 36.96 o 2 14 1 124.82 169.63 38.28 o 0 0 2 3551.97 4254.93 44.39 o 1 0 2 246.76 175.83 6.31 o 2 0 2 116.96 125.55 9.90 o 3 0 2 944.98 953.90 25.00 o 4 0 2 24007.32 23331.27 355.86 o 5 0 2 41.40 38.78 15.55 o 6 0 2 419.25 469.92 37.04 o 7 0 2 1200.05 1017.39 39.97 o 8 0 2 243.01 327.83 34.40 o 9 0 2 16.60 11.19 21.38 o 10 0 2 217.99 398.52 75.77 o -10 1 2 124.38 153.18 38.60 o -9 1 2 1541.71 1471.76 75.63 o -8 1 2 390.49 337.44 36.47 o -7 1 2 189.64 202.89 23.61 o -6 1 2 745.49 770.17 32.40 o -5 1 2 5236.89 5115.77 145.36 o -4 1 2 399.81 411.26 16.76 o -3 1 2 2718.89 2326.84 35.02 o -2 1 2 4857.10 4746.84 64.08 o -1 1 2 26708.26 26688.93 154.38 o 0 1 2 98.95 102.63 3.23 o 1 1 2 26410.45 26729.87 168.90 o 2 1 2 4806.53 4664.67 54.60 o 4 1 2 373.65 385.44 20.97 o 5 1 2 4750.69 4662.07 97.31 o 6 1 2 730.02 755.68 32.35 o 7 1 2 82.30 112.49 21.40 o 8 1 2 374.42 332.54 49.19 o 9 1 2 1486.40 1364.42 74.37 o 10 1 2 129.82 106.25 33.70 o -10 2 2 345.32 292.35 41.97 o -9 2 2 87.95 163.51 29.44 o -8 2 2 1351.33 1200.57 62.65 o -7 2 2 741.32 768.52 39.71 o -6 2 2 1543.43 1510.75 45.29 o -5 2 2 1947.38 1911.73 42.51 o -4 2 2 6973.96 7144.79 101.64 o -3 2 2 5843.87 5949.28 73.20 o -1 2 2 2988.08 3606.57 41.10 o 0 2 2 9402.40 8967.06 111.00 o 1 2 2 2997.88 3634.99 59.68 o 2 2 2 24.44 28.72 5.66 o 3 2 2 5773.46 5950.75 75.74 o 4 2 2 6722.47 6896.79 96.66 o 5 2 2 1947.84 1757.07 46.60 o 6 2 2 1451.60 1316.25 42.21 o 7 2 2 767.23 718.21 34.93 o 8 2 2 1314.77 1301.91 63.48 o 9 2 2 80.27 42.10 28.71 o 10 2 2 355.53 283.27 41.95 o -10 3 2 13.53 3.99 24.38 o -9 3 2 608.72 601.82 46.61 o -8 3 2 112.19 170.48 21.74 o -7 3 2 577.05 532.56 32.90 o -6 3 2 54.00 90.22 19.37 o -5 3 2 1161.55 1263.94 35.37 o -4 3 2 334.63 299.97 11.64 o -3 3 2 4087.76 4047.73 54.98 o -2 3 2 5009.78 5288.54 53.26 o -1 3 2 1550.27 1534.14 39.19 o 0 3 2 7289.35 7001.17 101.70 o 1 3 2 1446.35 1400.50 21.30 o 2 3 2 5089.61 5301.96 60.26 o 3 3 2 4210.21 4199.08 51.36 o 4 3 2 359.31 314.62 17.63 o 5 3 2 1234.91 1311.39 37.07 o 6 3 2 66.93 101.93 26.46 o 7 3 2 600.41 553.75 33.75 o 8 3 2 102.67 86.39 30.29 o 9 3 2 522.42 528.36 47.58 o 10 3 2 11.47 24.56 24.89 o -9 4 2 142.77 216.49 66.71 o -8 4 2 1123.89 1004.20 49.01 o -7 4 2 64.99 141.03 35.19 o -6 4 2 2285.74 2282.08 59.93 o -5 4 2 406.06 342.63 17.39 o -4 4 2 986.86 983.21 27.30 o -3 4 2 859.19 735.19 18.40 o -2 4 2 5793.80 5850.88 64.33 o -1 4 2 456.41 357.02 10.57 o 0 4 2 172.15 232.69 13.43 o 1 4 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