#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202300.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_2202300_Fobs loop_ _publ_author_name 'Bremner, Colin A.' 'Harrison, William T. A.' _publ_section_title ; 1,4-Diazoniabicyclo[2.2.2]octane triaquatrichloronickelate(II) chloride monohydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m797 _journal_page_last m799 _journal_volume 59 _journal_year 2003 _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 6.7019 _cell_length_b 11.9573 _cell_length_c 18.0923 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file br6114Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CBS6 NICL4.DABCO.4H2O P212121 (WAS CALLED CBS1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.96 _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 4 0 0 24.40 28.56 3.65 o 6 0 0 5723.91 5564.86 194.14 o 8 0 0 2717.50 3164.16 164.35 o 1 1 0 367.92 400.05 23.06 o 2 1 0 9462.74 9238.98 183.02 o 3 1 0 9987.04 9347.34 180.87 o 4 1 0 27684.38 26279.78 741.29 o 5 1 0 458.13 471.69 15.47 o 6 1 0 12714.60 12771.88 457.60 o 7 1 0 464.02 526.72 92.86 o 8 1 0 881.70 1049.39 41.60 o 0 2 0 7.96 37.23 5.32 o 1 2 0 8315.38 7597.32 123.85 o 2 2 0 4346.91 4067.63 65.41 o 3 2 0 34491.30 30239.67 816.24 o 4 2 0 5455.60 5603.34 107.14 o 5 2 0 10446.43 10473.04 276.02 o 6 2 0 133.82 126.58 4.66 o 7 2 0 3379.74 3400.27 162.61 o 8 2 0 3731.15 4268.27 273.00 o 1 3 0 69676.17 43717.85 2112.84 o 2 3 0 2743.44 2644.27 52.25 o 3 3 0 9425.18 9503.38 143.16 o 4 3 0 68.33 78.63 2.72 o 5 3 0 765.45 788.99 21.55 o 6 3 0 2675.43 2568.29 76.22 o 7 3 0 3981.73 4190.27 104.99 o 8 3 0 347.43 346.71 17.08 o 0 4 0 7670.47 6962.19 238.78 o 1 4 0 405.72 402.61 14.79 o 2 4 0 17358.43 15993.76 282.36 o 3 4 0 11501.87 11301.57 177.01 o 4 4 0 3145.96 3162.00 94.81 o 5 4 0 13636.01 13359.73 306.44 o 6 4 0 44.21 65.32 6.88 o 7 4 0 7075.85 7524.11 395.07 o 8 4 0 1417.20 1500.48 65.74 o 1 5 0 10146.81 9221.51 153.48 o 2 5 0 32676.37 29396.59 506.36 o 3 5 0 1193.88 1115.49 23.49 o 4 5 0 11563.13 11207.08 237.82 o 5 5 0 1105.18 1062.87 45.42 o 6 5 0 1642.51 1680.33 44.66 o 7 5 0 1006.66 968.32 41.35 o 8 5 0 708.61 826.40 46.68 o 0 6 0 21951.36 19916.28 629.79 o 1 6 0 888.36 764.85 14.70 o 2 6 0 13520.57 12703.10 223.02 o 3 6 0 1093.01 1208.48 25.64 o 4 6 0 1810.98 1776.77 59.67 o 5 6 0 1047.21 1023.76 41.85 o 6 6 0 2149.05 2112.54 56.29 o 7 6 0 962.23 1043.36 39.85 o 8 6 0 2739.67 2928.97 207.91 o 1 7 0 12075.30 11463.89 199.90 o 2 7 0 281.88 217.38 10.37 o 3 7 0 213.19 214.03 6.97 o 4 7 0 4352.06 4182.95 118.93 o 5 7 0 101.87 90.76 6.83 o 6 7 0 6016.91 6230.87 219.18 o 7 7 0 8.00 15.26 12.96 o 0 8 0 7477.51 7123.01 347.09 o 1 8 0 1257.11 1303.20 23.80 o 2 8 0 4.74 13.13 6.13 o 3 8 0 7769.36 7932.05 146.35 o 4 8 0 722.64 707.38 23.23 o 5 8 0 7355.66 7049.41 221.29 o 6 8 0 1170.75 1141.78 41.39 o 7 8 0 1108.51 1094.00 71.37 o 1 9 0 5174.29 5157.14 141.71 o 2 9 0 576.50 598.15 19.77 o 3 9 0 3554.05 3601.21 88.70 o 4 9 0 6.81 2.62 6.87 o 5 9 0 5.22 15.94 7.51 o 6 9 0 89.37 77.51 8.42 o 7 9 0 2093.84 2041.35 143.37 o 0 10 0 6508.93 6667.04 440.92 o 1 10 0 199.06 181.47 9.98 o 2 10 0 1546.41 1526.96 42.79 o 3 10 0 2909.24 2972.87 75.59 o 4 10 0 12.92 10.59 16.03 o 5 10 0 145.70 138.24 11.23 o 6 10 0 92.10 76.71 10.81 o 1 11 0 472.39 418.35 14.69 o 2 11 0 504.52 509.97 33.76 o 3 11 0 770.18 855.41 52.89 o 4 11 0 2040.70 1946.54 63.50 o 5 11 0 491.20 439.09 36.23 o 6 11 0 1893.95 1935.94 127.20 o 0 12 0 109.45 153.32 15.86 o 1 12 0 773.17 844.20 29.98 o 2 12 0 1160.62 1211.47 62.50 o 3 12 0 425.49 414.40 31.10 o 4 12 0 75.19 92.98 20.68 o 5 12 0 5.64 10.31 10.94 o 1 13 0 723.54 706.67 29.35 o 2 13 0 995.78 1029.15 41.21 o 3 13 0 583.19 569.67 61.38 o 4 13 0 368.79 307.30 21.43 o 0 14 0 36.79 42.21 15.82 o 1 14 0 68.22 93.83 15.63 o 3 14 0 23.48 45.25 11.20 o 1 15 0 446.89 475.97 37.46 o 2 15 0 137.07 114.98 16.60 o 1 0 1 5302.83 4539.22 1143.24 o 2 0 1 15.96 34.88 84.72 o 3 0 1 8783.04 8294.45 180.16 o 4 0 1 32.06 28.73 2.45 o 5 0 1 3816.92 4026.90 140.01 o 6 0 1 50.75 47.26 2.79 o 7 0 1 31.65 35.18 3.03 o 8 0 1 319.24 351.67 41.28 o -8 1 1 9.84 17.76 12.77 o -7 1 1 2889.49 2906.22 146.24 o -6 1 1 2935.22 3182.37 179.20 o -5 1 1 219.90 219.37 9.85 o -4 1 1 1491.94 1569.65 28.58 o -3 1 1 511.79 473.61 19.92 o -2 1 1 2859.29 2913.53 61.41 o -1 1 1 9897.40 8954.45 171.26 o 1 1 1 9895.41 8999.59 140.68 o 2 1 1 2865.89 2839.46 52.28 o 3 1 1 513.87 490.58 12.38 o 4 1 1 1495.84 1596.22 38.63 o 5 1 1 216.67 229.60 9.73 o 6 1 1 2937.31 3002.21 81.56 o 7 1 1 2881.71 2876.56 176.01 o 8 1 1 9.82 15.23 7.19 o -8 2 1 266.23 274.66 20.52 o -7 2 1 82.66 84.94 5.03 o -6 2 1 948.82 987.82 39.41 o -5 2 1 4576.16 4648.46 116.44 o -4 2 1 2615.34 2681.24 65.96 o -3 2 1 1733.15 1636.24 50.42 o -2 2 1 6521.50 6316.06 96.66 o -1 2 1 586.00 624.35 9.51 o 0 2 1 11769.75 10802.26 302.80 o 1 2 1 584.35 631.97 14.84 o 2 2 1 6534.72 6288.18 103.07 o 3 2 1 1732.18 1656.68 43.52 o 4 2 1 2615.53 2635.76 58.23 o 5 2 1 4573.84 4697.56 151.65 o 6 2 1 947.99 962.98 25.33 o 7 2 1 82.75 84.09 4.60 o 8 2 1 267.72 277.31 14.48 o -8 3 1 206.66 196.09 10.88 o -7 3 1 301.86 283.42 11.71 o -6 3 1 312.02 296.47 15.02 o -5 3 1 751.61 740.90 15.68 o -4 3 1 5787.42 5577.88 142.21 o -3 3 1 1544.61 1610.73 48.46 o -2 3 1 18394.65 16680.67 297.92 o -1 3 1 4858.23 4540.13 80.05 o 0 3 1 325.89 339.43 9.26 o 1 3 1 4861.17 4461.20 186.73 o 2 3 1 18365.74 16695.49 302.87 o 3 3 1 1544.09 1535.62 23.43 o 4 3 1 5784.34 5605.19 107.89 o 5 3 1 750.01 757.41 15.37 o 6 3 1 311.49 315.72 14.37 o 7 3 1 301.58 294.15 16.64 o 8 3 1 206.08 209.33 10.88 o -8 4 1 5115.33 5996.03 313.82 o -7 4 1 302.74 291.37 11.78 o -6 4 1 1656.58 1667.10 120.55 o -5 4 1 51.24 46.30 6.30 o -4 4 1 1623.60 1679.32 58.05 o -3 4 1 691.16 734.76 25.50 o -2 4 1 10985.74 10143.46 152.02 o -1 4 1 1536.99 1451.63 30.30 o 0 4 1 62.78 65.43 7.94 o 1 4 1 1536.75 1474.16 25.58 o 2 4 1 10978.36 9852.99 156.97 o 3 4 1 696.05 736.44 17.27 o 4 4 1 1621.20 1606.36 35.67 o 5 4 1 52.34 52.60 5.78 o 6 4 1 1649.64 1657.24 64.17 o 7 4 1 304.00 267.13 18.37 o -8 5 1 55.64 61.88 15.51 o -7 5 1 212.49 203.43 9.57 o -6 5 1 837.29 858.98 24.13 o -5 5 1 2321.30 2324.92 164.49 o -4 5 1 3494.76 3513.43 120.92 o -3 5 1 1128.34 1158.20 20.52 o -2 5 1 4547.67 4281.56 80.63 o -1 5 1 4876.79 4452.68 91.11 o 0 5 1 5739.22 5487.88 117.50 o 1 5 1 4891.06 4497.13 76.47 o 2 5 1 4547.68 4283.81 102.39 o 3 5 1 1133.20 1169.55 29.61 o 4 5 1 3485.65 3452.78 62.10 o 5 5 1 2315.65 2244.45 50.28 o 6 5 1 837.86 865.21 101.98 o 7 5 1 209.72 183.95 10.72 o 8 5 1 55.46 35.34 15.12 o -8 6 1 43.20 52.16 15.66 o -7 6 1 702.08 670.95 55.17 o -6 6 1 311.82 292.81 18.13 o -5 6 1 4032.78 4119.26 116.19 o -4 6 1 1824.47 1794.53 43.56 o -3 6 1 2316.17 2290.77 41.81 o -2 6 1 2109.81 2245.85 45.71 o -1 6 1 2895.37 2703.93 50.30 o 0 6 1 4006.63 3968.36 97.97 o 1 6 1 2887.63 2736.79 48.39 o 2 6 1 2110.57 2156.81 38.13 o 3 6 1 2296.15 2279.09 39.10 o 4 6 1 1824.88 1777.57 59.04 o 5 6 1 4039.36 4135.74 110.19 o 6 6 1 311.13 277.84 10.59 o 7 6 1 702.66 688.22 46.51 o 8 6 1 42.62 50.81 10.19 o -7 7 1 3197.57 3255.38 140.66 o -6 7 1 457.17 437.70 16.95 o -5 7 1 2402.66 2402.18 93.41 o -4 7 1 174.26 182.75 12.29 o -3 7 1 3703.80 3543.94 61.50 o -2 7 1 800.74 772.40 30.88 o -1 7 1 4737.35 4804.72 95.34 o 0 7 1 693.58 750.15 15.15 o 1 7 1 4743.39 4789.92 83.51 o 2 7 1 802.11 759.88 16.46 o 3 7 1 3713.27 3584.50 92.67 o 4 7 1 172.80 172.43 5.76 o 5 7 1 2393.82 2215.49 86.47 o 6 7 1 458.38 443.40 17.98 o 7 7 1 3181.31 3305.97 161.46 o -7 8 1 139.75 158.84 15.43 o -6 8 1 491.20 451.16 19.60 o -5 8 1 1360.50 1344.08 42.16 o -4 8 1 445.27 424.08 10.95 o -3 8 1 5075.34 4913.91 136.21 o -2 8 1 466.40 449.98 20.03 o -1 8 1 6311.83 6461.36 176.07 o 0 8 1 5001.27 5096.06 132.36 o 1 8 1 6308.66 6409.65 118.93 o 2 8 1 470.86 464.23 17.19 o 3 8 1 5069.90 4928.55 98.75 o 4 8 1 446.57 419.05 10.21 o 5 8 1 1356.75 1370.85 43.75 o 6 8 1 486.18 475.08 32.39 o 7 8 1 140.85 141.72 12.18 o -7 9 1 685.36 654.10 46.64 o -6 9 1 1821.85 1880.74 68.56 o -5 9 1 92.95 110.13 11.26 o -4 9 1 2367.16 2326.35 66.73 o -3 9 1 711.11 696.30 22.07 o -2 9 1 2282.43 2304.36 58.26 o -1 9 1 608.86 594.60 18.73 o 0 9 1 1896.22 1911.46 48.09 o 1 9 1 609.55 570.44 12.66 o 2 9 1 2262.56 2233.42 44.01 o 3 9 1 710.74 716.58 19.95 o 4 9 1 2361.66 2411.06 62.64 o 5 9 1 92.46 84.35 8.55 o 6 9 1 1822.01 1785.53 70.27 o 7 9 1 685.21 650.63 45.64 o -6 10 1 1166.24 1129.61 50.27 o -5 10 1 397.04 382.93 69.10 o -4 10 1 1597.76 1636.83 63.17 o -3 10 1 456.79 426.79 13.31 o -2 10 1 1861.25 1908.68 42.99 o -1 10 1 239.96 236.75 9.38 o 0 10 1 4558.59 4601.95 112.66 o 1 10 1 238.51 217.85 11.41 o 2 10 1 1869.58 1903.19 61.68 o 3 10 1 456.06 424.36 19.71 o 4 10 1 1596.51 1654.38 63.68 o 5 10 1 397.01 420.13 29.32 o 6 10 1 1156.09 1176.10 52.26 o -6 11 1 144.63 146.63 12.24 o -5 11 1 1154.25 1155.96 50.97 o -4 11 1 2250.95 2124.32 70.04 o -3 11 1 1540.78 1542.57 48.68 o -2 11 1 3233.05 3315.03 94.93 o -1 11 1 183.75 172.97 7.43 o 0 11 1 2095.72 2128.47 46.79 o 1 11 1 188.59 201.17 7.82 o 2 11 1 3224.79 3260.02 94.80 o 3 11 1 1544.66 1629.69 55.38 o 4 11 1 2247.49 2210.23 67.55 o 5 11 1 1149.21 1090.41 67.36 o 6 11 1 147.29 113.06 14.45 o -5 12 1 630.74 579.28 28.55 o -4 12 1 660.97 606.70 28.98 o -3 12 1 1423.09 1517.11 72.69 o -2 12 1 841.56 774.47 41.67 o -1 12 1 1192.91 1199.72 39.32 o 0 12 1 45.32 40.68 8.31 o 1 12 1 1187.51 1226.01 49.96 o 2 12 1 843.39 782.62 31.68 o 3 12 1 1415.93 1368.03 77.86 o 4 12 1 662.19 625.12 41.40 o 5 12 1 626.39 571.16 30.91 o -4 13 1 147.77 136.41 14.82 o -3 13 1 193.65 203.52 14.95 o -2 13 1 241.04 236.31 16.63 o -1 13 1 2722.56 2840.39 146.49 o 0 13 1 147.35 131.87 15.82 o 1 13 1 2724.98 2883.29 106.62 o 2 13 1 240.13 219.28 22.43 o 3 13 1 195.83 201.39 25.81 o 4 13 1 146.80 118.40 20.60 o -3 14 1 475.13 442.19 24.22 o -1 14 1 562.37 667.18 41.74 o 0 14 1 9.06 29.01 11.20 o 1 14 1 559.39 594.61 41.78 o 2 14 1 242.26 279.32 31.06 o 3 14 1 469.66 443.10 27.89 o -2 15 1 1278.91 1250.25 59.83 o -1 15 1 15.89 21.45 16.09 o 0 15 1 1181.06 1271.69 80.25 o 1 15 1 16.11 0.00 16.01 o 2 15 1 1272.26 1278.48 63.00 o 1 0 2 352.62 419.63 11.18 o 2 0 2 57.27 63.53 7.50 o 3 0 2 3.23 27.30 3.52 o 4 0 2 1413.80 1540.54 42.97 o 5 0 2 412.71 382.06 7.16 o 6 0 2 361.96 373.79 12.31 o 7 0 2 913.45 922.51 43.92 o 8 0 2 16.83 37.69 8.53 o -8 1 2 118.28 103.39 13.66 o -7 1 2 2113.25 2145.44 100.22 o -6 1 2 1226.77 1210.13 28.36 o -5 1 2 500.74 487.15 11.38 o -4 1 2 4864.62 5006.86 91.28 o -3 1 2 1440.95 1384.88 27.84 o -2 1 2 382.75 376.31 7.84 o -1 1 2 12459.21 11345.23 239.47 o 1 1 2 12455.40 10990.63 187.63 o 2 1 2 385.98 384.62 7.88 o 3 1 2 1442.64 1380.52 56.33 o 4 1 2 4858.02 4919.39 122.20 o 5 1 2 500.63 475.98 20.52 o 6 1 2 1225.56 1228.03 30.34 o 7 1 2 2113.87 2078.02 68.83 o 8 1 2 118.32 121.16 14.87 o -8 2 2 1205.69 1308.78 54.36 o -7 2 2 229.71 217.96 27.62 o -6 2 2 1304.48 1292.70 36.51 o -5 2 2 730.88 735.53 20.14 o -4 2 2 2281.06 2329.97 60.46 o -3 2 2 7144.64 7291.22 141.79 o -2 2 2 1106.65 1074.05 23.49 o -1 2 2 1999.00 1990.81 33.58 o 0 2 2 14722.08 13151.38 207.13 o 1 2 2 1993.58 1969.09 32.76 o 2 2 2 1098.16 1073.35 19.41 o 3 2 2 7138.47 6818.43 175.54 o 4 2 2 2283.83 2236.37 50.13 o 5 2 2 732.68 686.73 20.12 o 6 2 2 1306.66 1240.26 38.83 o 7 2 2 230.25 206.51 6.87 o 8 2 2 1204.27 1269.92 59.87 o -8 3 2 691.59 743.57 45.83 o -7 3 2 976.19 954.17 193.69 o -6 3 2 1255.95 1226.76 48.81 o -5 3 2 1436.49 1458.03 48.91 o -4 3 2 131.92 135.41 9.37 o -3 3 2 3683.19 3763.23 63.45 o -2 3 2 1086.77 1137.71 41.25 o -1 3 2 5634.28 5124.77 100.46 o 0 3 2 2568.46 2325.19 41.14 o 1 3 2 5645.94 5112.53 91.26 o 2 3 2 1086.12 1175.15 33.12 o 3 3 2 3688.45 3672.54 83.87 o 4 3 2 131.68 133.63 8.91 o 5 3 2 1428.55 1443.60 27.19 o 6 3 2 1255.48 1237.26 37.88 o 7 3 2 968.92 929.50 35.02 o 8 3 2 691.59 676.24 40.20 o -8 4 2 39.43 40.66 10.19 o -7 4 2 334.38 346.33 14.49 o -6 4 2 596.68 564.71 22.77 o -5 4 2 1524.29 1487.32 193.81 o -4 4 2 527.54 493.37 19.30 o -3 4 2 3859.50 4208.90 80.89 o -2 4 2 1175.08 1240.78 21.04 o -1 4 2 2800.58 2807.72 58.89 o 0 4 2 54.26 41.91 3.38 o 1 4 2 2790.50 2794.02 47.69 o 2 4 2 1179.62 1216.37 22.54 o 3 4 2 3851.98 4122.99 76.53 o 4 4 2 527.19 531.48 11.14 o 5 4 2 1524.31 1519.50 40.60 o 6 4 2 596.87 554.67 17.06 o 7 4 2 335.90 337.29 12.78 o 8 4 2 39.37 59.76 14.93 o -8 5 2 152.92 157.44 10.99 o -7 5 2 59.99 56.27 6.55 o -6 5 2 175.73 172.11 7.01 o -5 5 2 1182.11 1166.47 27.07 o -4 5 2 1469.92 1435.17 58.29 o -3 5 2 18.44 29.44 2.91 o -2 5 2 8119.12 8082.72 138.47 o -1 5 2 1929.27 1800.76 51.33 o 0 5 2 593.34 534.19 10.63 o 1 5 2 1930.21 1866.48 30.80 o 2 5 2 8117.82 8091.37 137.48 o 3 5 2 17.90 18.23 3.01 o 4 5 2 1466.15 1402.51 25.15 o 5 5 2 1181.85 1140.56 71.76 o 6 5 2 176.48 179.42 13.62 o 7 5 2 59.51 45.77 6.65 o 8 5 2 151.91 139.89 15.05 o -7 6 2 569.10 551.65 41.36 o -6 6 2 2193.04 2273.41 70.83 o -5 6 2 437.14 413.89 31.66 o -4 6 2 1444.45 1434.92 51.09 o -3 6 2 35.15 32.55 5.85 o -2 6 2 2364.23 2235.28 49.99 o -1 6 2 937.28 943.01 20.29 o 0 6 2 3053.79 2835.61 52.32 o 1 6 2 940.07 960.95 18.64 o 2 6 2 2369.04 2275.89 38.86 o 3 6 2 35.28 34.90 8.94 o 4 6 2 1443.46 1446.24 37.79 o 5 6 2 436.27 408.50 11.83 o 6 6 2 2183.24 2232.56 65.47 o 7 6 2 570.63 516.34 43.92 o -7 7 2 105.54 113.31 15.47 o -6 7 2 1395.53 1317.02 46.79 o -5 7 2 945.16 852.52 34.65 o -4 7 2 2497.29 2445.40 106.73 o -3 7 2 890.51 857.12 17.40 o -2 7 2 3012.61 3056.16 70.41 o -1 7 2 3843.88 3873.35 102.23 o 0 7 2 2418.12 2550.05 51.45 o 1 7 2 3844.71 3990.19 76.29 o 2 7 2 2999.51 3174.61 52.97 o 3 7 2 892.82 898.50 16.99 o 4 7 2 2492.68 2494.03 47.49 o 5 7 2 944.43 889.76 41.22 o 6 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