#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/16/2011686.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_2011686_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 99.670 _cell_angle_gamma 90.000 _cell_length_a 9.2035 _cell_length_b 15.9788 _cell_length_c 13.2013 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file br1295Iasup2.hkl _[local]_cod_data_source_block Ia #BEGIN Tags that were not found in dictionaries: _shelx_title ' jbirb8' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.56 _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 4 0 0 8707.18 8567.17 913.96 o 6 0 0 635.09 681.90 40.85 o 8 0 0 15006.27 17381.41 749.59 o 10 0 0 5155.41 5099.25 814.74 o 2 1 0 2547.60 2590.36 228.41 o 3 1 0 4950.94 4820.97 228.41 o 4 1 0 47201.28 47968.66 6821.27 o 5 1 0 201.95 213.76 7.02 o 6 1 0 12412.83 12677.33 348.15 o 7 1 0 1292.73 1307.96 25.30 o 8 1 0 6955.16 7766.53 184.09 o 9 1 0 5268.42 5571.03 224.42 o 10 1 0 71.95 119.64 10.97 o 11 1 0 1898.78 2228.59 92.08 o 1 2 0 12357.50 8779.35 1450.01 o 2 2 0 14885.86 15808.08 711.71 o 3 2 0 11061.75 10862.65 516.54 o 4 2 0 5150.17 5210.67 174.49 o 5 2 0 21781.46 23301.99 662.36 o 6 2 0 193.81 237.39 11.18 o 7 2 0 11080.63 12037.34 487.00 o 8 2 0 2049.67 2196.85 43.04 o 9 2 0 672.79 716.89 29.76 o 10 2 0 837.53 803.98 63.57 o 11 2 0 44.58 83.93 24.11 o 1 3 0 39516.48 33897.81 1734.11 o 2 3 0 480.75 511.15 21.86 o 3 3 0 28579.93 30757.65 1637.15 o 4 3 0 950.50 957.63 43.06 o 5 3 0 4331.78 4542.31 195.39 o 6 3 0 184.91 183.99 8.88 o 7 3 0 5373.90 5642.79 207.28 o 8 3 0 1.53 8.40 7.99 o 9 3 0 14175.87 16240.68 657.64 o 10 3 0 0.19 1.60 10.11 o 11 3 0 7384.67 7778.20 513.04 o 0 4 0 67870.06 60137.31 2587.68 o 1 4 0 15015.53 12588.44 269.76 o 2 4 0 16160.97 17098.99 916.34 o 3 4 0 7525.71 7331.67 253.98 o 4 4 0 1913.50 1987.41 91.22 o 5 4 0 19932.43 20326.09 1007.10 o 6 4 0 635.13 658.25 30.63 o 7 4 0 13638.49 14387.10 311.16 o 8 4 0 4260.29 4620.86 82.87 o 9 4 0 180.70 152.26 10.57 o 10 4 0 2407.45 2359.19 203.71 o 1 5 0 3166.95 3100.37 135.46 o 2 5 0 14463.85 14138.69 431.32 o 3 5 0 2533.31 2494.11 83.36 o 4 5 0 42690.37 44732.19 2196.71 o 5 5 0 3672.72 3750.35 160.04 o 6 5 0 12815.95 13263.56 363.04 o 7 5 0 2597.34 2637.45 97.89 o 8 5 0 4863.21 5132.68 164.93 o 9 5 0 3028.09 2978.94 64.00 o 10 5 0 0.34 11.35 10.82 o 1 6 0 2438.20 2244.57 129.45 o 2 6 0 28863.81 27858.73 951.87 o 3 6 0 44.96 46.18 8.85 o 4 6 0 9558.03 9489.96 375.18 o 5 6 0 340.52 325.30 10.81 o 6 6 0 768.17 827.10 20.26 o 7 6 0 81.41 99.71 9.15 o 8 6 0 11038.28 11271.83 287.94 o 9 6 0 74.96 78.18 9.68 o 10 6 0 5632.28 5140.96 292.85 o 1 7 0 32198.59 26044.22 2033.04 o 2 7 0 7135.68 6116.67 135.16 o 3 7 0 10314.80 10319.51 299.96 o 4 7 0 24549.57 25408.08 525.51 o 5 7 0 2.23 -7.09 6.43 o 6 7 0 5960.72 6012.58 125.53 o 7 7 0 967.75 995.69 25.52 o 8 7 0 4350.06 4521.94 202.64 o 9 7 0 2893.40 2771.94 74.98 o 10 7 0 0.17 25.84 8.88 o 0 8 0 6900.30 6658.50 242.15 o 1 8 0 8323.73 6427.66 718.28 o 2 8 0 1875.34 1570.95 39.05 o 3 8 0 11972.08 10964.96 410.43 o 4 8 0 2200.39 2223.46 51.96 o 5 8 0 15275.86 15379.23 753.69 o 6 8 0 176.72 154.88 9.18 o 7 8 0 10005.49 9824.41 335.82 o 8 8 0 233.70 247.08 19.03 o 9 8 0 536.25 524.57 29.46 o 10 8 0 160.78 194.43 29.67 o 1 9 0 25180.85 21078.58 1358.47 o 2 9 0 1472.12 1277.97 94.59 o 3 9 0 15589.50 14556.33 454.99 o 4 9 0 383.02 422.82 12.88 o 5 9 0 1450.67 1380.53 33.99 o 6 9 0 503.13 510.07 28.65 o 7 9 0 3094.10 2710.21 137.60 o 8 9 0 134.53 122.14 12.66 o 9 9 0 7732.21 6730.87 822.91 o 0 10 0 14251.00 14492.22 497.59 o 1 10 0 6877.81 7003.49 159.19 o 2 10 0 6852.63 5876.76 377.07 o 3 10 0 7958.16 7238.74 279.22 o 4 10 0 50.97 47.97 9.40 o 5 10 0 10198.12 9683.30 465.31 o 6 10 0 2487.33 2273.63 164.59 o 7 10 0 4700.26 4756.79 275.03 o 8 10 0 3401.13 3034.40 140.00 o 9 10 0 36.12 23.53 22.77 o 1 11 0 411.15 485.43 40.02 o 2 11 0 5744.99 5366.40 543.69 o 3 11 0 578.66 599.11 22.53 o 4 11 0 15765.91 14431.99 961.55 o 5 11 0 418.94 413.71 24.81 o 6 11 0 8448.17 7643.56 502.80 o 7 11 0 599.18 453.53 79.78 o 8 11 0 3827.78 3152.49 188.03 o 9 11 0 1241.86 1078.74 50.49 o 0 12 0 25327.98 33500.28 1860.28 o 1 12 0 95.52 74.62 11.62 o 2 12 0 7287.31 7635.40 516.71 o 3 12 0 1163.57 1029.61 73.71 o 4 12 0 1922.51 1777.14 153.45 o 5 12 0 566.12 491.55 39.48 o 6 12 0 996.36 894.99 128.82 o 7 12 0 372.56 337.02 36.36 o 8 12 0 5970.43 4841.98 451.67 o 1 13 0 12517.63 15124.76 649.16 o 2 13 0 687.35 725.34 51.24 o 3 13 0 5204.50 4565.14 466.84 o 4 13 0 7285.00 6566.87 520.43 o 5 13 0 162.43 178.49 23.69 o 6 13 0 1932.87 1925.78 207.41 o 7 13 0 768.08 656.90 55.43 o 8 13 0 1558.19 1348.99 61.99 o 0 14 0 1458.72 1795.96 277.80 o 1 14 0 2088.99 2647.62 157.04 o 2 14 0 108.78 124.14 12.74 o 3 14 0 7334.77 7940.06 343.09 o 4 14 0 375.06 340.45 39.97 o 5 14 0 9233.33 7989.64 809.00 o 6 14 0 33.35 36.28 8.84 o 7 14 0 3602.31 3184.44 216.81 o 1 15 0 11731.63 17354.45 1654.66 o 2 15 0 529.03 701.44 39.81 o 3 15 0 5582.72 6243.50 258.50 o 4 15 0 621.29 522.48 33.20 o 5 15 0 20.32 7.98 13.76 o 6 15 0 619.34 475.02 39.70 o 7 15 0 510.51 446.84 32.70 o 0 16 0 3401.18 6345.29 318.43 o 1 16 0 1074.17 1379.24 163.92 o 2 16 0 1899.68 2578.35 159.78 o 3 16 0 1448.03 1759.19 277.99 o 4 16 0 165.25 147.56 16.58 o 5 16 0 2750.34 2277.36 154.48 o 6 16 0 372.21 318.49 39.28 o 1 17 0 84.89 133.56 20.62 o 2 17 0 2343.63 3029.38 476.38 o 3 17 0 225.00 378.05 38.14 o 4 17 0 5404.59 5592.09 402.90 o 5 17 0 20.21 -1.21 24.52 o 0 18 0 4559.71 8988.02 762.67 o 1 18 0 120.41 190.60 30.00 o 2 18 0 1529.44 1954.07 453.82 o 3 18 0 1007.96 1184.80 157.88 o 4 18 0 331.22 420.04 31.50 o 1 19 0 4238.27 8710.53 516.66 o 2 19 0 167.28 331.95 65.96 o -11 0 1 3553.33 3724.98 214.00 o -9 0 1 3904.02 4066.78 245.38 o -7 0 1 182.60 209.39 27.03 o -5 0 1 19490.56 20176.78 1586.65 o 3 0 1 37.77 68.00 4.71 o 5 0 1 16803.51 16280.89 527.22 o 7 0 1 10939.07 11467.45 318.30 o 9 0 1 10880.94 11133.80 503.58 o 11 0 1 2273.45 2557.62 148.99 o -11 1 1 987.20 1064.27 56.23 o -10 1 1 676.65 572.18 21.62 o -9 1 1 5737.35 6110.04 307.80 o -8 1 1 562.54 572.52 15.24 o -7 1 1 12776.74 13563.96 314.62 o -6 1 1 107.19 138.69 7.49 o -5 1 1 12107.79 11859.87 580.16 o -4 1 1 6920.86 7262.56 166.46 o -3 1 1 698.52 768.68 17.76 o -2 1 1 5253.29 5269.74 123.44 o 1 1 1 90937.13 25815.95 8903.66 o 2 1 1 1120.80 1127.04 29.75 o 3 1 1 48564.04 42154.71 6293.89 o 4 1 1 3683.99 3888.26 105.80 o 5 1 1 22807.67 24026.82 834.02 o 6 1 1 4208.72 4227.79 86.33 o 7 1 1 3908.84 3875.94 130.05 o 8 1 1 6402.65 7088.27 315.71 o 9 1 1 2399.12 2539.96 221.55 o 10 1 1 1767.18 1782.71 85.51 o 11 1 1 2241.99 2460.57 98.64 o -11 2 1 861.95 907.21 87.26 o -10 2 1 3272.96 3168.25 237.99 o -9 2 1 853.69 920.98 35.29 o -8 2 1 17409.77 18637.12 913.39 o -7 2 1 1652.95 1642.45 63.98 o -6 2 1 12911.80 13089.19 517.17 o -5 2 1 5002.48 5136.89 254.94 o -4 2 1 11630.63 11262.78 325.10 o -3 2 1 24793.74 26360.46 572.95 o -2 2 1 4145.47 4334.59 84.90 o -1 2 1 33477.51 34973.23 1959.56 o 0 2 1 45199.68 15093.87 6151.10 o 1 2 1 5565.51 4776.37 319.17 o 2 2 1 10857.05 11540.67 579.38 o 3 2 1 1270.04 1268.96 88.48 o 4 2 1 26665.12 25594.95 1321.50 o 5 2 1 3936.63 4352.44 238.96 o 6 2 1 5012.78 5178.93 106.72 o 7 2 1 2958.76 3053.27 70.37 o 8 2 1 123.59 150.28 8.40 o 9 2 1 1063.64 1075.08 58.31 o 10 2 1 3030.69 2986.00 160.88 o -11 3 1 3.08 17.49 20.76 o -10 3 1 5071.06 5238.54 346.60 o -9 3 1 272.04 289.81 22.91 o -8 3 1 1850.58 2148.86 47.16 o -7 3 1 71.46 85.75 11.89 o -6 3 1 2108.55 2287.92 99.64 o -5 3 1 118.70 122.47 5.63 o -4 3 1 32464.27 32344.36 1110.71 o -3 3 1 1033.81 1116.97 37.61 o -2 3 1 46609.99 55923.89 1292.69 o -1 3 1 2731.06 2714.62 88.36 o 1 3 1 489.78 453.83 14.60 o 2 3 1 98.49 128.05 11.13 o 3 3 1 61.50 91.57 4.68 o 4 3 1 10860.57 10631.08 445.50 o 5 3 1 390.71 443.05 29.35 o 6 3 1 20703.09 22089.46 420.67 o 7 3 1 22.97 45.93 6.91 o 8 3 1 23835.71 25548.19 759.08 o 9 3 1 99.18 89.29 9.23 o 10 3 1 5370.77 5174.12 410.05 o -11 4 1 1469.39 1669.18 93.05 o -10 4 1 3008.51 2681.02 103.27 o -9 4 1 2091.02 2119.47 98.97 o -8 4 1 15483.50 15761.52 511.18 o -7 4 1 3.57 16.96 7.95 o -6 4 1 15090.04 15705.00 348.97 o -5 4 1 4277.84 4295.00 225.57 o -4 4 1 11476.85 10981.69 411.94 o -3 4 1 23385.80 25295.76 926.09 o -2 4 1 146.70 196.78 16.74 o -1 4 1 42895.43 41879.07 1261.27 o 0 4 1 9419.33 7401.56 531.39 o 1 4 1 12658.03 9789.93 444.31 o 2 4 1 24484.02 24168.23 1242.42 o 3 4 1 790.97 828.72 44.70 o 4 4 1 27097.44 27293.73 1117.76 o 5 4 1 9690.47 9701.49 195.39 o 6 4 1 613.70 707.95 19.47 o 7 4 1 7314.53 7438.86 193.55 o 8 4 1 346.58 407.10 21.62 o 9 4 1 4190.65 4146.86 176.25 o 10 4 1 2642.15 2875.51 187.48 o -10 5 1 882.37 984.88 32.66 o -9 5 1 6450.71 6943.39 278.08 o -8 5 1 524.63 599.76 34.99 o -7 5 1 17305.63 18303.27 534.96 o -6 5 1 56.06 70.54 7.09 o -5 5 1 19419.18 19990.54 931.31 o -4 5 1 3070.66 2965.18 160.28 o -3 5 1 36.76 53.64 6.29 o -2 5 1 3386.51 3408.32 143.20 o -1 5 1 14714.36 12640.67 239.03 o 0 5 1 4388.42 4030.04 208.01 o 1 5 1 53669.07 45497.31 2510.29 o 2 5 1 655.81 627.11 21.42 o 3 5 1 35936.76 36718.25 1198.84 o 4 5 1 1091.24 1111.75 30.45 o 5 5 1 11564.04 11590.68 386.30 o 6 5 1 1867.34 1960.70 45.85 o 7 5 1 1897.91 1992.69 62.49 o 8 5 1 4923.42 4861.99 125.54 o 9 5 1 1674.87 1629.20 70.90 o 10 5 1 667.40 611.87 31.70 o -10 6 1 27.85 34.58 10.73 o -9 6 1 2182.37 2032.45 73.84 o -8 6 1 24.07 32.45 19.08 o -7 6 1 1406.66 1502.35 30.95 o -6 6 1 83.93 63.00 7.62 o -5 6 1 9242.55 9544.85 324.33 o -4 6 1 1364.27 1510.53 76.81 o -3 6 1 49313.54 51653.64 2090.61 o -2 6 1 332.88 313.85 11.11 o -1 6 1 65683.67 60096.75 1199.27 o 0 6 1 328.11 253.09 19.75 o 1 6 1 21383.99 17396.92 1570.31 o 2 6 1 958.14 907.03 32.58 o 3 6 1 2098.70 2051.59 54.34 o 4 6 1 536.71 507.10 14.11 o 5 6 1 11197.08 11001.54 307.34 o 6 6 1 1020.77 1060.19 30.39 o 7 6 1 12867.86 13421.33 305.61 o 8 6 1 100.75 111.50 13.56 o 9 6 1 8158.10 7852.09 324.95 o 10 6 1 5.17 32.67 13.74 o -10 7 1 886.64 743.95 53.48 o -9 7 1 3234.71 3086.70 107.35 o -8 7 1 126.29 146.59 12.53 o -7 7 1 10012.63 9842.32 499.16 o -6 7 1 1245.82 1243.71 58.75 o -5 7 1 10673.30 10868.24 385.68 o -4 7 1 15977.96 16005.02 680.93 o -3 7 1 31.21 55.87 5.46 o -2 7 1 21159.02 17982.51 439.30 o -1 7 1 4673.81 3894.79 141.61 o 0 7 1 14335.87 11909.95 410.29 o 1 7 1 34296.79 28921.14 1509.84 o 2 7 1 1012.56 935.21 30.06 o 3 7 1 24812.88 23152.30 726.61 o 4 7 1 872.65 834.91 34.08 o 5 7 1 6914.80 6467.08 170.99 o 6 7 1 2982.73 2814.66 73.80 o 7 7 1 1740.62 1602.91 35.82 o 8 7 1 4359.91 4260.58 192.94 o 9 7 1 999.16 915.99 35.70 o 10 7 1 1375.49 1340.64 140.17 o -10 8 1 2050.93 2064.63 145.46 o -9 8 1 31.84 34.20 33.88 o -8 8 1 10145.50 9977.30 295.20 o -7 8 1 1395.60 1237.71 66.57 o -6 8 1 11515.82 11205.00 612.33 o -5 8 1 1375.64 1412.47 64.94 o -4 8 1 7128.38 6869.36 153.11 o -3 8 1 6955.41 6992.58 149.57 o -2 8 1 860.49 760.48 19.47 o -1 8 1 4991.15 4158.23 182.82 o 0 8 1 17096.89 14948.05 370.04 o 1 8 1 602.52 444.91 26.35 o 2 8 1 24213.06 21229.46 763.78 o 3 8 1 3733.77 3654.34 83.13 o 4 8 1 22695.71 21661.08 560.32 o 5 8 1 222.48 209.00 9.53 o 6 8 1 2993.61 3037.76 91.75 o 7 8 1 737.28 765.96 23.22 o 8 8 1 11.12 25.44 9.92 o 9 8 1 359.23 329.13 12.64 o 10 8 1 2533.50 2373.04 99.75 o -10 9 1 2743.71 2691.57 118.38 o -9 9 1 301.23 320.86 16.29 o -8 9 1 228.42 222.17 15.81 o -7 9 1 645.80 605.86 33.47 o -6 9 1 1954.84 1936.29 64.46 o -5 9 1 1688.49 1643.95 53.65 o -4 9 1 21077.84 21270.35 454.90 o -3 9 1 761.18 780.66 23.07 o -2 9 1 32079.47 29952.95 809.89 o -1 9 1 282.51 277.57 31.76 o 0 9 1 25607.89 24282.85 717.89 o 1 9 1 19.89 118.40 59.90 o 2 9 1 621.09 530.28 30.49 o 3 9 1 100.72 136.09 26.16 o 4 9 1 2334.48 2122.40 66.08 o 5 9 1 245.88 246.97 14.18 o 6 9 1 10292.30 9747.20 472.29 o 7 9 1 38.27 31.69 7.59 o 8 9 1 11984.22 13002.46 1054.36 o 9 9 1 100.26 101.05 22.89 o -9 10 1 1608.42 1434.86 144.04 o -8 10 1 7233.19 6977.30 192.59 o -7 10 1 18.31 33.16 11.74 o -6 10 1 7844.22 7917.99 218.95 o -5 10 1 2205.80 2241.76 73.17 o -4 10 1 6166.22 5768.02 154.23 o -3 10 1 13026.49 12040.33 363.58 o -2 10 1 10.85 3.82 6.98 o -1 10 1 17318.45 15933.08 621.65 o 0 10 1 9578.66 9263.56 224.30 o 1 10 1 1311.10 1324.53 28.58 o 2 10 1 11616.87 10233.51 866.53 o 3 10 1 529.11 524.04 16.13 o 4 10 1 10587.95 10120.09 337.24 o 5 10 1 4082.37 4027.35 163.09 o 6 10 1 502.55 484.56 22.39 o 7 10 1 7025.95 6017.37 444.95 o 8 10 1 58.73 60.83 9.57 o 9 10 1 3541.39 3098.26 136.39 o -9 11 1 4102.31 3798.65 150.78 o -8 11 1 262.67 272.36 34.38 o -7 11 1 9136.26 8830.51 428.07 o -6 11 1 6.05 15.87 13.17 o -5 11 1 11021.39 10724.77 355.30 o -4 11 1 577.18 576.75 17.17 o -3 11 1 832.32 694.84 45.18 o -2 11 1 66.67 133.24 24.95 o -1 11 1 884.37 842.60 23.06 o 0 11 1 800.99 970.77 65.47 o 1 11 1 14586.25 15762.84 432.40 o 2 11 1 5.92 12.39 9.40 o 3 11 1 17060.96 15650.68 1063.91 o 4 11 1 1047.22 990.56 59.88 o 5 11 1 5485.79 5145.32 407.37 o 6 11 1 506.79 469.73 27.92 o 7 11 1 405.76 404.18 29.93 o 8 11 1 972.94 850.56 100.70 o 9 11 1 1388.22 1368.67 90.08 o -8 12 1 73.14 96.24 20.35 o -7 12 1 303.82 237.33 15.54 o -6 12 1 562.41 550.36 49.46 o -5 12 1 4454.14 4165.21 183.18 o -4 12 1 9.97 4.97 7.70 o -3 12 1 13960.00 12903.61 952.48 o -2 12 1 308.13 325.79 28.85 o -1 12 1 12324.07 13686.74 474.47 o 0 12 1 727.05 789.66 58.16 o 1 12 1 3316.24 3777.94 148.60 o 2 12 1 2173.84 2365.53 82.21 o 3 12 1 38.74 46.43 22.57 o 4 12 1 342.27 304.58 46.04 o 5 12 1 5540.63 4830.09 490.12 o 6 12 1 418.48 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