#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:28:50 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180785 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/16/2011687.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_2011687_Fobs loop_ _publ_author_name 'Bould, Jonathan' 'Kennedy, John D.' 'Thornton-Pett, Mark' 'Barton, Lawrence' 'Rath, Nigam P.' _publ_section_title ; Two iridanonaborane compounds ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 49 _journal_page_last 51 _journal_volume 57 _journal_year 2001 _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 94.702 _cell_angle_gamma 90.000 _cell_length_a 9.2655 _cell_length_b 12.1784 _cell_length_c 16.8668 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file br1295IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' lb3897/ccd/lt in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 412.53 _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 72113.19 75205.58 1014.24 o 4 0 0 62361.79 64956.51 929.42 o 6 0 0 22418.68 21848.11 322.84 o 8 0 0 19505.68 18930.28 343.94 o 10 0 0 6651.83 6373.86 169.23 o 2 1 0 5921.39 6631.63 68.79 o 3 1 0 5696.54 5316.63 56.28 o 4 1 0 1225.40 1294.67 20.32 o 5 1 0 600.94 566.33 15.24 o 6 1 0 3634.23 3548.07 45.92 o 7 1 0 57.23 30.29 16.02 o 8 1 0 7811.81 7715.24 121.94 o 9 1 0 466.27 368.96 29.12 o 10 1 0 2677.42 2782.21 70.74 o 11 1 0 109.83 69.37 33.42 o 0 2 0 170177.05 184159.08 2856.08 o 1 2 0 396.77 550.70 8.99 o 2 2 0 45273.42 46026.43 464.32 o 3 2 0 584.16 642.55 12.12 o 4 2 0 58894.60 58161.32 564.96 o 5 2 0 1963.46 1741.60 26.58 o 6 2 0 7803.42 7989.02 97.91 o 7 2 0 68.26 -24.92 16.61 o 8 2 0 18244.57 18062.61 231.77 o 9 2 0 109.06 90.09 26.38 o 10 2 0 8408.65 8517.44 138.75 o 11 2 0 433.07 379.51 40.65 o 1 3 0 1302.02 1348.41 16.42 o 2 3 0 373.15 382.24 9.38 o 3 3 0 62.48 82.47 7.43 o 4 3 0 1396.37 1417.98 21.69 o 5 3 0 1148.45 1068.76 20.52 o 6 3 0 4261.96 4124.37 54.91 o 7 3 0 3460.54 3248.69 55.89 o 8 3 0 2808.93 2795.11 53.94 o 9 3 0 290.59 248.77 30.29 o 10 3 0 2895.42 2954.58 67.62 o 11 3 0 395.22 298.41 51.00 o 0 4 0 72351.77 74155.97 989.61 o 1 4 0 8796.02 9029.45 82.47 o 2 4 0 42320.50 42288.61 411.56 o 3 4 0 105.96 160.44 9.38 o 4 4 0 37766.45 37391.15 376.19 o 5 4 0 37.89 32.24 13.09 o 6 4 0 14284.47 14263.03 170.60 o 7 4 0 999.85 934.11 31.85 o 8 4 0 16234.08 16491.81 214.57 o 9 4 0 471.09 366.61 34.79 o 10 4 0 3548.01 3459.35 80.32 o 11 4 0 156.99 94.00 41.62 o 1 5 0 8349.80 8370.68 77.58 o 2 5 0 1489.44 1608.51 21.50 o 3 5 0 15275.54 14893.46 147.35 o 4 5 0 380.36 383.42 15.44 o 5 5 0 4600.63 4348.91 63.32 o 6 5 0 1396.26 1352.32 33.61 o 7 5 0 3207.21 3049.75 53.94 o 8 5 0 4623.92 4646.93 76.80 o 9 5 0 1703.55 1651.90 48.66 o 10 5 0 2406.64 2472.08 73.67 o 11 5 0 772.14 699.61 53.55 o 0 6 0 37979.79 37867.00 475.07 o 1 6 0 181.35 236.66 8.60 o 2 6 0 25812.11 25860.90 235.87 o 3 6 0 788.55 713.29 16.61 o 4 6 0 23375.33 22301.10 239.39 o 5 6 0 3091.85 2889.31 47.68 o 6 6 0 6648.96 6484.28 84.62 o 7 6 0 227.41 163.57 24.82 o 8 6 0 10601.33 10678.61 154.19 o 9 6 0 179.07 163.96 37.72 o 10 6 0 3122.20 2983.89 83.05 o 1 7 0 10249.60 9948.51 90.87 o 2 7 0 1121.36 1130.32 17.98 o 3 7 0 14958.04 14370.31 152.04 o 4 7 0 561.50 504.77 20.13 o 5 7 0 11903.23 11570.51 141.68 o 6 7 0 2243.52 2113.48 42.41 o 7 7 0 4898.69 4839.42 78.36 o 8 7 0 1127.62 1028.89 45.73 o 9 7 0 2450.97 2514.49 65.86 o 10 7 0 2281.30 2294.64 71.72 o 0 8 0 24176.90 23983.88 309.35 o 1 8 0 1523.78 1548.91 21.11 o 2 8 0 14069.57 13800.86 123.90 o 3 8 0 4801.81 4559.38 55.11 o 4 8 0 13954.79 13470.20 161.03 o 5 8 0 876.24 845.39 27.16 o 6 8 0 3075.60 2965.32 55.89 o 7 8 0 951.54 935.48 38.50 o 8 8 0 5125.96 5180.62 97.52 o 9 8 0 1247.58 1062.12 58.82 o 10 8 0 1886.94 1859.04 75.82 o 1 9 0 14719.53 14601.11 124.29 o 2 9 0 301.87 209.69 15.24 o 3 9 0 9606.20 9817.58 107.87 o 4 9 0 8.57 5.67 17.00 o 5 9 0 13377.36 13683.41 180.76 o 6 9 0 393.25 263.82 25.99 o 7 9 0 6664.75 6819.43 103.38 o 8 9 0 1279.01 1166.67 58.43 o 9 9 0 2373.25 2256.34 77.78 o 0 10 0 13347.91 12901.33 155.16 o 1 10 0 63.44 50.22 11.14 o 2 10 0 3241.76 3094.89 41.23 o 3 10 0 709.33 796.54 26.97 o 4 10 0 4818.73 4727.63 73.87 o 5 10 0 1187.68 1204.58 38.89 o 6 10 0 2201.06 2215.30 52.18 o 7 10 0 113.62 106.50 30.09 o 8 10 0 2862.05 2981.94 84.62 o 9 10 0 391.33 530.57 61.17 o 1 11 0 8350.41 8149.46 83.64 o 2 11 0 1.59 17.00 12.90 o 3 11 0 11581.52 11859.93 153.80 o 4 11 0 357.52 320.88 26.58 o 5 11 0 8272.98 8513.92 139.53 o 6 11 0 544.08 531.74 36.15 o 7 11 0 4515.73 4465.97 96.54 o 8 11 0 528.48 461.59 51.40 o 0 12 0 3844.40 3769.87 65.66 o 1 12 0 161.07 114.91 14.46 o 2 12 0 1928.81 1934.48 41.23 o 3 12 0 287.03 306.03 28.92 o 4 12 0 3910.19 3993.05 76.21 o 5 12 0 501.70 511.61 38.30 o 6 12 0 145.46 134.06 30.49 o 7 12 0 539.55 368.17 46.51 o 1 13 0 7763.72 7638.24 96.93 o 2 13 0 60.88 20.71 21.50 o 3 13 0 6241.51 6268.34 101.03 o 4 13 0 18.50 -4.89 28.73 o 5 13 0 6919.71 7207.14 127.41 o 6 13 0 16.10 0.20 28.14 o 0 14 0 1770.55 1808.23 111.19 o 1 14 0 273.58 283.95 35.76 o 2 14 0 28.40 52.37 33.03 o 3 14 0 332.09 372.47 34.00 o 4 14 0 320.90 363.09 34.39 o 5 14 0 328.68 349.80 38.50 o 1 15 0 3145.61 2988.38 146.96 o 2 15 0 2.40 63.12 84.42 o 3 15 0 5378.32 5382.49 138.55 o -11 0 1 5892.16 5955.47 167.67 o -9 0 1 14093.98 13935.70 319.51 o -7 0 1 8427.88 8419.34 158.49 o -5 0 1 21588.39 20382.45 284.34 o -3 0 1 35124.31 35566.89 460.02 o -1 0 1 27895.73 26758.47 483.08 o 1 0 1 20076.05 20853.22 299.39 o 3 0 1 26837.70 26953.50 388.30 o 5 0 1 2663.79 2955.55 53.74 o 7 0 1 111.40 97.32 17.39 o 9 0 1 402.88 385.37 46.31 o 11 0 1 19.37 -14.27 43.58 o -11 1 1 1933.45 1830.32 61.17 o -10 1 1 68.11 -4.10 26.58 o -9 1 1 3716.26 3659.07 71.72 o -8 1 1 1264.25 1133.83 41.62 o -7 1 1 7267.68 7503.01 93.61 o -6 1 1 1745.71 1657.96 27.55 o -5 1 1 22310.52 21891.50 222.19 o -4 1 1 136.77 68.79 8.60 o -3 1 1 96410.30 96271.04 919.65 o -2 1 1 6842.13 6711.16 74.65 o -1 1 1 94713.78 97682.76 1172.33 o 0 1 1 2730.52 2907.68 34.98 o 1 1 1 111947.08 117865.49 1246.20 o 2 1 1 3055.27 2840.06 32.05 o 3 1 1 47602.10 49892.26 508.49 o 4 1 1 74.44 107.09 9.18 o 5 1 1 41703.62 41499.11 424.65 o 6 1 1 41.91 11.92 9.77 o 7 1 1 19520.11 18887.67 221.22 o 8 1 1 389.70 262.65 21.89 o 9 1 1 19522.85 19620.50 276.91 o 10 1 1 62.16 -44.85 29.90 o 11 1 1 8883.94 9041.17 165.13 o -11 2 1 3467.44 3295.39 81.88 o -10 2 1 127.38 93.22 31.46 o -9 2 1 11787.88 11961.35 178.22 o -8 2 1 687.79 651.93 32.83 o -7 2 1 8101.39 7967.72 106.50 o -6 2 1 2185.78 1985.68 33.42 o -5 2 1 6444.42 6197.79 68.20 o -4 2 1 219.55 200.31 9.58 o -3 2 1 7308.20 7900.89 88.33 o -2 2 1 3101.37 2978.22 40.84 o -1 2 1 40472.39 39931.82 434.62 o 0 2 1 689.73 628.48 8.99 o 1 2 1 3605.24 4112.25 43.97 o 2 2 1 2360.64 2432.41 26.58 o 3 2 1 1988.33 2085.93 26.77 o 4 2 1 519.31 489.14 14.27 o 5 2 1 107.30 154.97 11.53 o 6 2 1 1934.72 1947.37 31.46 o 7 2 1 434.35 462.76 21.50 o 8 2 1 1932.56 1807.26 41.23 o 9 2 1 1332.32 1387.49 42.21 o 10 2 1 33.28 7.04 33.03 o 11 2 1 181.80 72.89 39.87 o -11 3 1 2750.60 2751.34 76.02 o -10 3 1 1016.82 985.12 46.31 o -9 3 1 1414.59 1248.55 44.36 o -8 3 1 165.24 56.67 25.21 o -7 3 1 11099.43 11144.49 137.97 o -6 3 1 1823.78 1664.21 33.61 o -5 3 1 26596.70 25812.04 260.50 o -4 3 1 1082.32 995.87 17.98 o -3 3 1 39610.01 40411.97 427.19 o -2 3 1 483.83 525.49 11.14 o -1 3 1 47865.14 48665.40 457.48 o 0 3 1 532.06 545.62 8.79 o 1 3 1 66225.75 68895.63 654.66 o 2 3 1 3129.62 3407.17 37.91 o 3 3 1 19382.01 20389.88 198.55 o 4 3 1 109.47 168.65 9.77 o 5 3 1 35841.74 34779.54 359.97 o 6 3 1 193.89 161.81 15.83 o 7 3 1 20757.59 20320.89 247.40 o 8 3 1 148.12 96.93 23.65 o 9 3 1 16310.79 16424.78 235.68 o 10 3 1 2.76 -19.15 28.53 o 11 3 1 5824.75 5807.73 130.35 o -11 4 1 5440.60 5555.05 119.40 o -10 4 1 982.58 882.33 44.75 o -9 4 1 10951.73 10976.43 166.89 o -8 4 1 2570.82 2498.27 52.18 o -7 4 1 2828.40 2866.44 53.15 o -6 4 1 1237.20 1294.47 30.49 o -5 4 1 18158.60 17699.12 209.49 o -4 4 1 1224.21 1174.09 22.08 o -3 4 1 8090.98 8141.45 91.26 o -2 4 1 15039.10 14524.30 150.67 o -1 4 1 15773.47 16214.31 148.72 o 0 4 1 4998.58 5337.15 52.18 o 1 4 1 8408.64 8711.10 82.08 o 2 4 1 6650.31 6567.53 67.22 o 3 4 1 5235.65 5143.69 57.06 o 4 4 1 8649.51 8269.65 88.53 o 5 4 1 1023.17 999.39 19.93 o 6 4 1 1108.72 971.24 31.66 o 7 4 1 10.61 33.61 18.96 o 8 4 1 1431.19 1333.75 38.89 o 9 4 1 632.15 640.40 33.03 o 10 4 1 1055.62 1013.85 50.03 o 11 4 1 28.98 44.17 45.53 o -11 5 1 1955.85 1918.84 71.52 o -10 5 1 785.41 700.98 48.27 o -9 5 1 2698.09 2686.46 57.45 o -8 5 1 2109.03 1985.48 45.53 o -7 5 1 8599.92 8574.90 107.48 o -6 5 1 6754.30 6233.16 88.14 o -5 5 1 10002.10 10149.02 126.83 o -4 5 1 3288.17 3106.42 42.99 o -3 5 1 51423.32 49597.76 501.45 o -2 5 1 1128.47 1117.81 15.63 o -1 5 1 31688.79 32068.46 288.05 o 0 5 1 1529.27 1747.46 21.30 o 1 5 1 25684.68 26698.28 241.35 o 2 5 1 462.92 523.92 11.53 o 3 5 1 23724.23 23410.70 234.11 o 4 5 1 987.33 1045.11 20.52 o 5 5 1 28341.58 27798.70 308.57 o 6 5 1 125.34 111.00 19.74 o 7 5 1 9418.80 9220.96 122.72 o 8 5 1 40.83 -20.52 21.89 o 9 5 1 13995.11 14387.71 212.42 o 10 5 1 24.31 8.79 39.87 o 11 5 1 5254.63 5331.88 118.23 o -10 6 1 599.05 564.38 48.66 o -9 6 1 6698.65 6710.77 114.71 o -8 6 1 1893.28 1791.23 44.36 o -7 6 1 2968.62 2755.83 49.83 o -6 6 1 7313.13 7277.49 96.54 o -5 6 1 7434.22 7124.48 92.63 o -4 6 1 2338.12 2151.39 33.61 o -3 6 1 967.07 901.09 17.00 o -2 6 1 3640.30 3777.69 38.89 o -1 6 1 16931.82 17308.08 158.88 o 0 6 1 23039.19 22876.42 197.77 o 1 6 1 3073.13 3196.90 32.83 o 2 6 1 14509.51 14054.90 131.32 o 3 6 1 6855.16 6792.07 73.67 o 4 6 1 4654.23 4719.04 57.84 o 5 6 1 20.64 15.05 16.22 o 6 6 1 5421.99 5217.75 74.26 o 7 6 1 1.09 2.35 21.69 o 8 6 1 3979.99 4121.05 80.51 o 9 6 1 440.26 513.18 43.77 o 10 6 1 1038.94 974.57 57.06 o -10 7 1 1303.33 1216.89 62.73 o -9 7 1 464.25 401.79 38.30 o -8 7 1 3189.89 3107.01 67.22 o -7 7 1 6641.33 6458.68 88.72 o -6 7 1 6307.35 6147.37 85.40 o -5 7 1 8428.36 8436.73 108.07 o -4 7 1 6904.98 6822.75 87.55 o -3 7 1 20595.33 20078.77 206.17 o -2 7 1 3665.54 3613.93 38.11 o -1 7 1 21597.08 21071.71 191.12 o 0 7 1 1255.74 1200.67 18.17 o 1 7 1 35510.35 34955.03 313.07 o 2 7 1 265.41 345.11 12.70 o 3 7 1 8170.01 8156.50 85.40 o 4 7 1 548.48 530.57 17.98 o 5 7 1 11601.44 11338.74 135.04 o 6 7 1 159.08 137.97 21.89 o 7 7 1 12376.96 12354.54 175.49 o 8 7 1 82.96 41.23 29.51 o 9 7 1 7238.63 7152.42 138.36 o 10 7 1 24.96 -56.87 42.02 o -10 8 1 1265.84 1148.88 64.49 o -9 8 1 4036.57 3884.98 85.59 o -8 8 1 3456.55 3379.42 70.55 o -7 8 1 2092.13 1950.70 50.61 o -6 8 1 2387.20 2388.05 46.90 o -5 8 1 3745.57 3594.39 57.06 o -4 8 1 7953.04 7912.81 97.71 o -3 8 1 1247.84 1249.92 24.23 o -2 8 1 12769.45 12409.46 122.92 o -1 8 1 14971.30 14717.19 130.74 o 0 8 1 10001.89 9956.13 95.17 o 1 8 1 1532.70 1670.46 21.30 o 2 8 1 16792.49 16328.63 154.58 o 3 8 1 2661.73 2709.13 39.08 o 4 8 1 18858.72 18615.06 212.62 o 5 8 1 125.82 60.39 22.47 o 6 8 1 7454.13 7632.57 107.48 o 7 8 1 1.59 84.03 34.39 o 8 8 1 4260.05 4307.87 97.52 o 9 8 1 135.54 86.38 43.97 o 10 8 1 2977.85 3253.18 97.12 o -9 9 1 856.17 895.03 60.39 o -8 9 1 2999.73 2936.01 66.64 o -7 9 1 1845.94 1775.40 49.64 o -6 9 1 4707.76 4643.99 79.34 o -5 9 1 1564.22 1575.68 35.76 o -4 9 1 8210.45 8183.27 103.57 o -3 9 1 14039.02 13612.47 144.03 o -2 9 1 3178.01 3213.90 41.62 o -1 9 1 6239.71 6133.89 56.67 o 0 9 1 956.94 925.71 18.96 o 1 9 1 3919.15 3934.81 42.60 o 2 9 1 913.82 871.97 20.32 o 3 9 1 3902.33 3743.30 50.03 o 4 9 1 215.08 214.77 22.86 o 5 9 1 6056.79 5840.17 82.27 o 6 9 1 3.15 -7.23 25.01 o 7 9 1 3460.06 3505.47 82.27 o 8 9 1 229.55 178.62 42.41 o 9 9 1 4160.01 4203.32 103.96 o -9 10 1 1994.76 1928.61 79.73 o -8 10 1 2460.69 2398.60 68.79 o -7 10 1 336.82 244.86 31.27 o -6 10 1 4200.83 4289.50 76.21 o -5 10 1 3518.16 3507.81 66.25 o -4 10 1 5933.59 5909.35 81.88 o -3 10 1 1023.81 935.48 26.77 o -2 10 1 4512.68 4530.45 56.09 o -1 10 1 3390.00 3207.65 37.72 o 0 10 1 11858.57 11833.16 104.75 o 1 10 1 1315.85 1223.53 19.93 o 2 10 1 11028.09 10795.47 110.02 o 3 10 1 1634.24 1637.44 34.98 o 4 10 1 8282.36 8438.10 114.13 o 5 10 1 663.80 632.38 32.83 o 6 10 1 7628.81 7580.40 129.37 o 7 10 1 17.61 40.06 33.42 o 8 10 1 4660.88 4581.65 104.75 o -8 11 1 3284.17 3543.97 89.50 o -7 11 1 946.37 903.04 46.51 o -6 11 1 2471.58 2519.76 65.47 o -5 11 1 1426.44 1427.75 44.36 o -4 11 1 1643.16 1616.72 39.87 o -3 11 1 3390.36 3302.62 51.20 o -2 11 1 1937.34 1864.12 30.88 o -1 11 1 4040.37 3895.73 42.80 o 0 11 1 1701.64 1614.38 28.14 o 1 11 1 5748.68 5650.42 61.17 o 2 11 1 125.42 82.66 16.61 o 3 11 1 1616.37 1579.98 39.48 o 4 11 1 693.61 605.42 31.27 o 5 11 1 3110.33 3163.68 62.34 o 6 11 1 588.90 622.22 39.08 o 7 11 1 2577.02 2573.11 73.48 o 8 11 1 0.49 -13.09 36.15 o -7 12 1 588.92 588.61 42.99 o -6 12 1 3398.99 3423.78 77.97 o -5 12 1 748.99 697.07 41.62 o -4 12 1 5396.61 5477.27 83.84 o -3 12 1 60.84 -11.73 20.52 o -2 12 1 6943.13 6783.86 77.58 o -1 12 1 2553.06 2368.90 35.37 o 0 12 1 10386.46 9958.09 100.84 o 1 12 1 270.26 249.75 19.74 o 2 12 1 10070.33 10231.68 122.53 o 3 12 1 432.47 420.55 29.90 o 4 12 1 12002.69 12274.42 179.59 o 5 12 1 7.77 -9.58 25.99 o 6 12 1 6750.63 6947.62 123.31 o 7 12 1 0.26 -48.95 32.64 o -6 13 1 2217.27 2373.78 68.01 o -5 13 1 186.69 318.73 33.03 o -4 13 1 3852.43 3987.96 75.24 o -3 13 1 686.51 698.05 32.64 o -2 13 1 949.74 840.51 30.68 o -1 13 1 856.41 785.01 30.29 o 0 13 1 599.18 576.30 29.12 o 1 13 1 1426.28 1490.48 43.19 o 2 13 1 796.38 824.09 34.98 o 3 13 1 304.34 222.00 33.42 o 4 13 1 180.12 123.70 30.49 o 5 13 1 500.49 467.25 37.91 o 6 13 1 53.78 -8.99 37.72 o -5 14 1 238.18 164.74 33.61 o -4 14 1 3356.77 3313.37 64.68 o -3 14 1 12.81 36.54 27.36 o -2 14 1 3313.24 3220.74 99.86 o -1 14 1 9.03 -89.41 59.60 o 0 14 1 4222.90 4252.17 84.03 o 1 14 1 56.15 83.64 27.55 o 2 14 1 5503.14 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