#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/10/2231063.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_2231063_Fobs loop_ _publ_author_name 'Lee, Jong-Dae' 'Han, Won-Sik' 'Suh, Il-Hwan' 'Kang, Sang Ook' _publ_section_title ; (1,2-Dicarba-closo-dodecaboranyl)trimethylmethanaminium iodide ; _journal_coeditor_code DN2706 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2148 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.800 _cell_angle_gamma 90.000 _cell_length_a 6.7435 _cell_length_b 25.0133 _cell_length_c 18.6942 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7491 _[local]_cod_data_source_file dn2706Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k080202 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.22 _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+1/2, -z+1/2' '-x, -y, -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 97827.69 97143.91 1450.40 o 4 0 0 25649.93 24631.85 389.93 o 6 0 0 2159.86 2139.59 64.62 o 8 0 0 72.10 10.06 37.92 o 1 1 0 3033.33 3097.19 36.94 o 2 1 0 8633.06 9136.16 186.59 o 3 1 0 5139.06 5149.89 66.69 o 4 1 0 11755.90 11723.53 153.73 o 5 1 0 133.78 136.24 15.97 o 6 1 0 6064.35 5915.04 87.80 o 7 1 0 25.12 10.26 18.54 o 8 1 0 819.91 893.68 70.92 o 0 2 0 16.95 8.88 4.82 o 1 2 0 345.59 306.46 16.29 o 2 2 0 1754.51 1835.58 30.90 o 3 2 0 1122.84 1083.18 23.19 o 4 2 0 2127.45 2191.06 42.81 o 5 2 0 4203.05 4163.24 64.39 o 6 2 0 1265.54 1266.13 34.30 o 7 2 0 1619.11 1642.07 53.44 o 8 2 0 287.63 285.32 36.87 o 1 3 0 950.83 993.10 14.87 o 2 3 0 8185.09 8485.93 109.91 o 3 3 0 2140.16 2131.22 31.26 o 4 3 0 7376.26 7227.93 92.29 o 5 3 0 2431.63 2204.74 45.34 o 6 3 0 1495.12 1459.82 33.12 o 7 3 0 1090.75 1015.55 43.12 o 8 3 0 44.62 26.82 28.93 o 0 4 0 7542.00 8082.13 125.83 o 1 4 0 70274.36 72470.55 1299.09 o 2 4 0 31598.93 34108.52 484.60 o 3 4 0 21836.96 22725.14 229.74 o 4 4 0 2381.99 2408.05 37.02 o 5 4 0 1577.62 1574.32 35.54 o 6 4 0 140.91 106.98 18.19 o 7 4 0 34.33 16.21 20.80 o 8 4 0 0.24 -28.99 33.31 o 1 5 0 5569.24 5745.86 73.58 o 2 5 0 9.86 -4.30 4.30 o 3 5 0 9667.29 9797.17 127.59 o 4 5 0 285.45 334.53 15.87 o 5 5 0 8939.52 8795.65 103.81 o 6 5 0 19.17 -13.94 13.94 o 7 5 0 502.27 566.87 53.00 o 8 5 0 126.64 66.25 51.88 o 0 6 0 1073.00 1026.24 37.23 o 1 6 0 1527.62 1462.78 28.06 o 2 6 0 773.56 790.05 15.69 o 3 6 0 956.32 862.63 46.97 o 4 6 0 1308.32 1174.84 29.01 o 5 6 0 645.51 730.00 28.14 o 6 6 0 2760.03 2833.81 60.52 o 7 6 0 148.97 154.54 25.90 o 8 6 0 1237.47 1265.20 87.39 o 1 7 0 1109.79 1168.33 21.95 o 2 7 0 7049.70 7577.64 89.35 o 3 7 0 12878.85 12545.62 145.05 o 4 7 0 1615.25 1731.03 35.78 o 5 7 0 5978.23 5919.63 83.47 o 6 7 0 1.43 10.85 18.46 o 7 7 0 1689.70 1694.78 58.01 o 8 7 0 20.89 -25.98 28.44 o 0 8 0 11814.36 12604.31 198.24 o 1 8 0 73927.77 73970.38 857.00 o 2 8 0 149.53 163.65 12.28 o 3 8 0 31265.52 31897.80 347.60 o 4 8 0 70.10 67.30 11.18 o 5 8 0 3916.28 4096.23 63.69 o 6 8 0 50.79 63.21 21.88 o 7 8 0 91.04 57.73 25.07 o 8 8 0 25.48 -26.36 26.36 o 1 9 0 2158.20 2094.96 34.77 o 2 9 0 6915.17 7256.41 112.42 o 3 9 0 952.17 815.84 19.12 o 4 9 0 3001.95 3022.99 47.89 o 5 9 0 2038.22 2126.77 56.28 o 6 9 0 873.73 895.76 43.77 o 7 9 0 1039.19 1031.37 49.72 o 8 9 0 111.96 128.52 34.21 o 0 10 0 1029.49 1061.59 32.45 o 1 10 0 17.52 6.26 4.61 o 2 10 0 2846.82 2980.86 48.23 o 3 10 0 169.92 152.92 16.52 o 4 10 0 5231.05 5242.58 72.43 o 5 10 0 2963.93 3081.36 71.10 o 6 10 0 2203.85 2270.85 71.50 o 7 10 0 337.48 343.04 33.72 o 8 10 0 475.11 523.97 48.87 o 1 11 0 4410.74 4630.09 59.16 o 2 11 0 4953.63 5144.36 83.20 o 3 11 0 4144.06 4290.26 73.94 o 4 11 0 6081.38 6069.56 92.36 o 5 11 0 1593.31 1516.53 48.41 o 6 11 0 1885.86 1809.96 98.78 o 7 11 0 190.12 232.35 31.40 o 8 11 0 449.81 470.34 49.40 o 0 12 0 45010.59 44852.43 1250.14 o 1 12 0 16634.60 18143.84 202.23 o 2 12 0 33600.52 33143.46 468.15 o 3 12 0 3677.03 4007.46 68.09 o 4 12 0 3242.96 3236.58 58.21 o 5 12 0 1101.70 1086.10 41.94 o 6 12 0 153.48 130.56 24.71 o 7 12 0 147.11 102.92 27.31 o 8 12 0 11.60 25.10 33.39 o 1 13 0 1556.05 1812.91 39.54 o 2 13 0 3272.62 3378.33 82.23 o 3 13 0 51.59 36.63 15.15 o 4 13 0 2553.95 2572.64 50.45 o 5 13 0 38.20 40.44 19.76 o 6 13 0 582.28 682.11 41.05 o 7 13 0 306.49 280.80 47.81 o 8 13 0 131.86 128.99 39.13 o 0 14 0 2135.05 1776.46 43.80 o 1 14 0 254.63 269.65 17.27 o 2 14 0 3594.28 3561.44 58.89 o 3 14 0 504.20 499.43 21.58 o 4 14 0 112.61 133.75 20.89 o 5 14 0 918.46 942.05 41.92 o 6 14 0 94.28 77.05 26.45 o 7 14 0 1095.02 1261.13 70.21 o 8 14 0 1.06 -30.99 30.99 o 1 15 0 248.81 237.55 12.37 o 2 15 0 7265.89 7122.35 102.05 o 3 15 0 99.10 112.50 13.75 o 4 15 0 4619.58 4472.05 96.53 o 5 15 0 48.09 24.63 18.44 o 6 15 0 1593.79 1613.68 56.79 o 7 15 0 171.05 191.33 32.33 o 8 15 0 400.32 412.14 55.78 o 0 16 0 28247.83 28685.26 447.23 o 1 16 0 4001.09 4235.63 59.54 o 2 16 0 22861.99 22714.31 282.71 o 3 16 0 313.01 269.36 18.97 o 4 16 0 9274.95 8799.90 149.79 o 5 16 0 6.84 -14.45 18.11 o 6 16 0 335.39 336.34 33.01 o 7 16 0 181.92 193.14 36.51 o 1 17 0 2.11 18.10 14.16 o 2 17 0 25.82 34.07 17.57 o 3 17 0 4194.26 3979.14 69.02 o 4 17 0 683.69 676.00 36.59 o 5 17 0 582.28 661.98 43.54 o 6 17 0 207.47 191.22 28.81 o 7 17 0 44.03 19.27 27.84 o 0 18 0 270.39 218.30 41.10 o 1 18 0 2996.01 2799.23 52.40 o 2 18 0 1139.42 1086.78 31.56 o 3 18 0 2369.33 2284.75 48.80 o 4 18 0 174.13 128.11 21.96 o 5 18 0 678.56 768.46 41.77 o 6 18 0 1232.20 1327.11 54.03 o 7 18 0 350.23 402.70 46.92 o 1 19 0 185.27 168.83 27.57 o 2 19 0 479.95 466.74 23.74 o 3 19 0 3927.27 3692.62 67.80 o 4 19 0 787.67 816.90 40.32 o 5 19 0 1932.97 1781.57 58.52 o 6 19 0 181.10 275.49 34.24 o 7 19 0 559.18 630.30 54.31 o 0 20 0 1078.16 920.18 38.93 o 1 20 0 13186.40 13267.03 177.56 o 2 20 0 569.24 608.04 27.18 o 3 20 0 6192.85 5831.06 110.44 o 4 20 0 655.20 726.68 39.64 o 5 20 0 640.54 688.76 42.27 o 6 20 0 452.63 387.93 38.67 o 7 20 0 13.18 39.36 34.11 o 1 21 0 803.11 807.54 28.92 o 2 21 0 971.59 897.66 31.39 o 3 21 0 430.35 439.86 31.34 o 4 21 0 450.43 426.96 56.52 o 5 21 0 762.94 735.11 43.46 o 6 21 0 28.11 7.37 25.26 o 0 22 0 1.23 -10.50 28.91 o 1 22 0 665.76 724.98 29.75 o 2 22 0 3.25 -1.12 14.36 o 3 22 0 191.79 199.47 25.04 o 4 22 0 1390.77 1344.25 50.09 o 5 22 0 26.38 -3.67 22.49 o 6 22 0 444.52 406.42 40.74 o 1 23 0 568.94 497.80 30.41 o 2 23 0 562.62 532.87 27.97 o 3 23 0 1847.00 1760.42 55.52 o 4 23 0 161.14 113.81 24.43 o 5 23 0 856.04 913.23 50.17 o 6 23 0 7.01 -8.20 28.01 o 0 24 0 2424.91 2377.30 134.00 o 1 24 0 6907.88 6709.44 121.34 o 2 24 0 1160.49 1073.07 36.14 o 3 24 0 1800.22 1788.68 56.68 o 4 24 0 131.92 67.71 24.92 o 5 24 0 411.53 469.70 39.93 o 6 24 0 246.40 296.64 37.02 o 1 25 0 7.04 16.82 19.69 o 2 25 0 147.69 172.34 30.18 o 3 25 0 2.64 -18.94 19.72 o 4 25 0 295.23 302.31 32.57 o 5 25 0 66.05 33.53 27.19 o 0 26 0 1874.12 1789.60 77.11 o 1 26 0 136.37 174.88 24.65 o 2 26 0 643.02 676.24 46.35 o 3 26 0 108.08 91.98 26.05 o 4 26 0 347.13 325.98 34.45 o 5 26 0 174.78 128.89 42.82 o 1 27 0 70.81 30.50 21.58 o 2 27 0 504.13 602.68 46.31 o 3 27 0 18.30 11.31 27.32 o 4 27 0 1082.98 1134.91 79.64 o 5 27 0 70.29 44.94 29.62 o 0 28 0 4262.16 4182.75 130.79 o 1 28 0 26.27 27.59 21.31 o 2 28 0 2982.01 2918.30 91.40 o 3 28 0 128.50 99.01 51.65 o 4 28 0 676.54 659.00 50.64 o 1 29 0 28.36 52.29 23.03 o 2 29 0 22.90 7.95 34.06 o 3 29 0 34.91 9.88 28.14 o 4 29 0 134.59 174.78 38.93 o 0 30 0 335.69 441.27 73.71 o 1 30 0 279.03 300.50 41.17 o 2 30 0 453.44 488.65 45.53 o 3 30 0 49.27 27.30 36.75 o 1 31 0 141.04 136.13 35.83 o 2 31 0 78.16 73.39 31.71 o 3 31 0 43.06 38.51 33.40 o 0 32 0 646.08 766.18 66.91 o 1 32 0 499.44 445.95 46.34 o 2 32 0 370.12 418.54 48.17 o 1 33 0 23.53 19.44 51.64 o -7 0 1 1021.05 1037.25 60.03 o -5 0 1 11090.63 10913.91 192.66 o -3 0 1 64121.05 65277.92 984.43 o -1 0 1 3320.98 3898.88 65.40 o 1 0 1 1246.35 1455.83 32.88 o 3 0 1 3426.38 3798.61 74.08 o 5 0 1 423.19 376.71 26.90 o 7 0 1 30.60 1.62 26.42 o -8 1 1 21.39 -6.08 22.95 o -7 1 1 962.42 953.53 41.37 o -6 1 1 575.11 520.73 27.75 o -5 1 1 2265.19 2024.86 40.38 o -4 1 1 531.15 451.30 18.03 o -3 1 1 31.35 10.65 8.42 o -2 1 1 2276.34 2032.85 29.55 o -1 1 1 3626.49 3833.74 41.29 o 0 1 1 5772.93 5666.06 126.35 o 1 1 1 182.00 130.13 5.44 o 2 1 1 13297.41 13733.49 152.63 o 3 1 1 12327.47 12419.87 143.31 o 4 1 1 814.66 822.92 25.79 o 5 1 1 40.66 44.17 12.38 o 6 1 1 271.45 225.27 25.65 o 7 1 1 391.05 393.64 31.70 o 8 1 1 699.63 768.46 52.79 o -8 2 1 606.80 621.11 65.16 o -7 2 1 58.54 44.76 19.44 o -6 2 1 520.91 602.38 23.99 o -5 2 1 34.72 2.96 19.70 o -4 2 1 90.25 69.80 11.72 o -3 2 1 487.98 556.23 16.96 o -2 2 1 557.35 568.51 13.79 o -1 2 1 5105.57 5674.90 68.10 o 0 2 1 5465.94 5894.66 70.76 o 1 2 1 4321.79 5223.93 53.94 o 2 2 1 29815.70 31615.05 339.76 o 3 2 1 1393.07 1203.76 32.54 o 4 2 1 19234.67 19349.69 220.60 o 5 2 1 3832.33 3730.53 59.97 o 6 2 1 6932.82 7015.58 111.13 o 7 2 1 510.53 520.93 38.24 o 8 2 1 828.80 975.33 57.90 o -8 3 1 234.27 221.22 70.67 o -7 3 1 1650.93 1636.49 47.76 o -6 3 1 834.05 743.24 25.80 o -5 3 1 1627.76 1654.97 35.39 o -4 3 1 1636.61 1581.36 28.69 o -3 3 1 205.94 250.32 20.72 o -2 3 1 484.55 425.68 21.36 o -1 3 1 33777.60 36608.25 500.96 o 0 3 1 1756.66 1739.02 31.23 o 1 3 1 113045.23 109929.63 1192.75 o 2 3 1 7528.73 7829.15 111.67 o 3 3 1 14167.10 14568.01 165.79 o 4 3 1 3295.46 3225.54 50.24 o 5 3 1 3373.75 3498.58 64.08 o 6 3 1 1768.24 1677.93 44.83 o 7 3 1 13.94 -11.89 19.00 o 8 3 1 1071.03 1218.04 63.60 o -8 4 1 116.48 112.44 30.18 o -7 4 1 944.19 1026.41 39.23 o -6 4 1 2404.51 2485.30 53.04 o -5 4 1 11357.40 11407.89 139.82 o -4 4 1 16183.66 16467.36 173.94 o -3 4 1 32287.74 33446.67 332.79 o -2 4 1 72384.31 75327.93 797.00 o -1 4 1 91208.23 87620.90 2229.31 o 0 4 1 21129.10 22546.65 264.90 o 1 4 1 53267.14 53260.56 699.41 o 2 4 1 11914.19 12225.29 149.41 o 3 4 1 1035.60 933.45 24.42 o 4 4 1 52.32 34.24 7.82 o 5 4 1 124.59 135.41 18.07 o 6 4 1 183.68 124.23 18.98 o 7 4 1 2.87 -23.53 23.53 o 8 4 1 30.56 -14.21 27.81 o -8 5 1 807.22 794.30 63.66 o -7 5 1 603.17 685.64 63.69 o -6 5 1 934.72 932.12 33.93 o -5 5 1 145.92 114.59 14.53 o -4 5 1 970.94 954.04 32.87 o -3 5 1 1103.47 1071.55 22.70 o -2 5 1 502.36 340.02 12.33 o -1 5 1 8.85 -3.22 3.22 o 0 5 1 49452.96 50586.60 584.42 o 1 5 1 1386.99 1289.61 29.94 o 2 5 1 17530.00 18588.80 266.37 o 3 5 1 2678.02 2949.02 50.42 o 4 5 1 6904.49 7033.06 82.25 o 5 5 1 6950.61 6860.74 84.40 o 6 5 1 244.38 274.01 22.38 o 7 5 1 1710.84 1680.70 56.11 o 8 5 1 61.31 37.87 28.38 o -8 6 1 3.55 -27.19 27.19 o -7 6 1 745.45 798.90 43.38 o -6 6 1 260.62 226.16 21.18 o -5 6 1 786.99 703.43 24.37 o -4 6 1 1503.50 1408.89 29.46 o -3 6 1 3782.51 4427.80 83.89 o -2 6 1 1476.46 1602.66 25.41 o -1 6 1 4875.74 5010.14 59.65 o 0 6 1 4047.22 4376.74 51.82 o 1 6 1 15344.62 15995.28 191.95 o 2 6 1 1655.00 1714.08 26.94 o 3 6 1 44655.00 47095.11 643.83 o 4 6 1 1291.82 1409.23 42.55 o 5 6 1 12731.83 12576.90 154.44 o 6 6 1 245.53 278.35 26.58 o 7 6 1 2187.34 2336.22 75.16 o 8 6 1 42.01 -13.94 29.21 o -8 7 1 848.03 923.78 57.89 o -7 7 1 72.89 68.76 25.91 o -6 7 1 2576.32 2413.46 64.17 o -5 7 1 94.44 90.15 13.22 o -4 7 1 4102.57 4248.65 61.28 o -3 7 1 2905.83 2847.30 42.49 o -2 7 1 42.11 30.78 5.23 o -1 7 1 11099.30 10976.60 123.05 o 0 7 1 20530.25 21139.64 258.66 o 1 7 1 2506.13 2768.58 40.84 o 2 7 1 14133.93 14840.53 165.63 o 3 7 1 1.61 2.54 9.59 o 4 7 1 6396.49 6427.37 84.39 o 5 7 1 425.43 444.76 39.23 o 6 7 1 1502.51 1536.23 51.13 o 7 7 1 543.01 520.53 45.05 o 8 7 1 98.08 78.37 32.34 o -8 8 1 185.91 140.06 40.81 o -7 8 1 25.00 9.06 32.71 o -6 8 1 3670.03 3678.55 83.04 o -5 8 1 1037.49 965.60 27.62 o -4 8 1 23458.47 23864.71 295.16 o -3 8 1 5098.26 5265.78 68.74 o -2 8 1 57859.24 57906.97 635.96 o -1 8 1 2628.68 2333.57 35.57 o 0 8 1 73730.48 72095.97 1235.73 o 1 8 1 2731.67 2737.37 46.48 o 2 8 1 10778.35 10897.71 138.03 o 3 8 1 54.35 53.51 12.28 o 4 8 1 1333.58 1373.29 28.80 o 5 8 1 618.87 548.10 26.49 o 6 8 1 1.81 15.87 17.57 o 7 8 1 74.40 37.54 24.10 o 8 8 1 0.10 -14.42 29.26 o -8 9 1 361.40 435.00 47.17 o -7 9 1 514.57 445.49 36.49 o -6 9 1 972.76 949.93 49.20 o -5 9 1 98.35 130.62 19.51 o -4 9 1 2052.50 2091.46 42.29 o -3 9 1 534.09 544.56 19.61 o -2 9 1 461.01 559.84 17.66 o -1 9 1 6443.49 6239.99 98.10 o 0 9 1 5023.10 5759.39 177.90 o 1 9 1 11269.83 11848.01 147.75 o 2 9 1 9670.96 9848.73 127.25 o 3 9 1 7369.14 7381.16 118.55 o 4 9 1 3183.71 3344.15 57.64 o 5 9 1 7.63 -2.40 16.18 o 6 9 1 1556.71 1556.96 54.85 o 7 9 1 226.48 223.44 29.59 o 8 9 1 365.36 357.60 43.89 o -8 10 1 45.93 68.61 34.07 o -7 10 1 860.34 910.95 70.71 o -6 10 1 0.26 8.60 20.35 o -5 10 1 380.75 379.97 30.93 o -4 10 1 40.61 40.15 9.85 o -3 10 1 3.51 -2.94 5.88 o -2 10 1 607.78 619.55 18.80 o -1 10 1 1915.76 1775.70 27.94 o 0 10 1 1043.07 1243.08 65.69 o 1 10 1 11436.66 11856.82 134.92 o 2 10 1 4957.59 4945.25 71.17 o 3 10 1 10748.87 10283.31 122.09 o 4 10 1 4247.91 4221.39 60.88 o 5 10 1 3761.89 3956.40 84.26 o 6 10 1 2111.80 2195.31 63.40 o 7 10 1 889.14 1024.97 51.42 o 8 10 1 188.01 159.53 34.75 o -8 11 1 141.02 101.18 37.62 o -7 11 1 833.67 848.51 57.15 o -6 11 1 941.32 1018.70 44.51 o -5 11 1 1528.10 1475.52 47.67 o -4 11 1 25.25 8.50 22.77 o -3 11 1 194.89 174.00 16.09 o -2 11 1 4436.17 4498.20 67.36 o -1 11 1 900.81 913.88 46.26 o 0 11 1 15145.63 15231.65 170.29 o 1 11 1 6505.81 6632.15 80.58 o 2 11 1 14720.06 14405.23 181.55 o 3 11 1 2686.55 2675.84 49.53 o 4 11 1 8463.71 8311.21 117.95 o 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