#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:46 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180800 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013113.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_2013113_Fobs loop_ _publ_author_name 'Batsanov, Andrei S.' 'Fox, Mark A.' 'Howard, Judith A. K.' 'Hughes, Andrew K.' 'Johnson, Andrew L.' 'Martindale, Steven J.' _publ_section_title ; 9,12-Diiodo-1,2-dicarba-closo-dodecaborane(12) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o74 _journal_page_last o76 _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 7.1260 _cell_length_b 12.3200 _cell_length_c 13.9050 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7300 _cod_data_source_file bm1513Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 99srv151 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.35 _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 50312.74 49541.39 143.65 o 4 0 0 49.93 67.88 13.59 o 6 0 0 112.84 195.01 22.94 o 8 0 0 4448.37 4354.43 90.36 o 1 1 0 340.21 653.82 9.33 o 2 1 0 10.83 82.94 12.00 o 3 1 0 11056.77 10618.24 135.99 o 4 1 0 328.55 352.39 10.09 o 5 1 0 19038.81 17308.37 212.13 o 6 1 0 1367.96 1383.75 20.86 o 7 1 0 746.26 662.95 16.69 o 8 1 0 1188.25 1148.74 33.55 o 9 1 0 1015.36 1065.58 48.71 o 0 2 0 10702.18 10751.46 69.72 o 1 2 0 5577.76 5919.38 111.60 o 2 2 0 9166.70 9810.86 131.88 o 3 2 0 3004.19 2668.18 28.33 o 4 2 0 25421.55 23216.30 257.32 o 5 2 0 11.53 56.06 8.09 o 6 2 0 9782.19 9039.97 92.67 o 7 2 0 121.81 108.43 10.81 o 8 2 0 116.78 113.00 18.56 o 9 2 0 10.44 46.54 22.70 o 1 3 0 70410.85 66941.16 974.61 o 2 3 0 16807.92 16812.88 129.23 o 3 3 0 4875.67 5225.58 102.96 o 4 3 0 5231.91 5222.14 47.42 o 5 3 0 1121.93 1034.34 16.50 o 6 3 0 59.01 93.61 20.47 o 7 3 0 1226.28 1189.69 30.83 o 8 3 0 7.55 1.73 18.46 o 9 3 0 3290.39 3590.26 105.08 o 0 4 0 20352.39 20191.49 369.71 o 1 4 0 2392.62 2252.13 59.99 o 2 4 0 1789.16 1756.87 31.60 o 3 4 0 366.07 222.91 17.67 o 4 4 0 1052.91 996.88 18.52 o 5 4 0 4152.68 3959.44 75.88 o 6 4 0 268.55 260.99 14.17 o 7 4 0 6473.88 6108.50 185.51 o 8 4 0 725.72 816.06 30.35 o 9 4 0 1923.44 2093.97 62.30 o 1 5 0 9078.61 9289.51 187.80 o 2 5 0 14813.45 14692.08 246.27 o 3 5 0 13415.79 13552.28 236.54 o 4 5 0 4928.31 4796.01 75.64 o 5 5 0 14684.97 14046.99 209.48 o 6 5 0 1337.59 1324.35 49.96 o 7 5 0 3407.44 3472.06 155.99 o 8 5 0 265.73 271.42 23.36 o 9 5 0 287.78 323.40 28.03 o 0 6 0 10586.35 10701.80 336.63 o 1 6 0 6689.57 6398.06 106.52 o 2 6 0 3828.84 3875.31 121.57 o 3 6 0 13951.50 13092.35 243.14 o 4 6 0 1.03 25.77 11.11 o 5 6 0 13.17 33.35 8.31 o 6 6 0 2.03 18.17 15.35 o 7 6 0 915.96 936.35 33.35 o 8 6 0 706.97 761.91 54.71 o 9 6 0 2.20 58.94 42.35 o 1 7 0 13881.33 14060.90 285.17 o 2 7 0 5422.30 5063.75 107.16 o 3 7 0 6514.24 6801.35 166.08 o 4 7 0 492.94 526.30 49.34 o 5 7 0 2901.05 2785.72 55.06 o 6 7 0 4825.16 4789.20 284.48 o 7 7 0 322.81 320.06 22.36 o 8 7 0 2006.74 2135.21 50.16 o 0 8 0 21126.37 22295.95 1246.31 o 1 8 0 3053.29 2908.74 67.59 o 2 8 0 11947.32 11955.46 190.43 o 3 8 0 6342.65 6215.84 75.39 o 4 8 0 3671.53 3650.21 39.81 o 5 8 0 243.02 273.21 26.53 o 6 8 0 2330.00 2370.39 45.29 o 7 8 0 2333.62 2500.11 137.30 o 8 8 0 1085.26 1090.72 30.23 o 1 9 0 14.22 30.33 9.51 o 2 9 0 9313.16 9255.06 153.98 o 3 9 0 19.07 21.73 9.65 o 4 9 0 2626.15 2635.60 35.77 o 5 9 0 169.89 182.58 17.36 o 6 9 0 133.54 155.64 15.57 o 7 9 0 269.89 289.19 19.35 o 8 9 0 39.45 56.06 23.11 o 0 10 0 1977.11 2003.02 115.77 o 1 10 0 706.89 733.98 44.73 o 2 10 0 6353.37 6167.25 140.02 o 3 10 0 2179.92 2238.81 34.44 o 4 10 0 7934.58 7738.50 145.63 o 5 10 0 24.44 37.33 12.47 o 6 10 0 2536.25 2521.06 35.86 o 7 10 0 1072.69 1076.07 29.39 o 1 11 0 6749.77 6622.28 126.39 o 2 11 0 1511.32 1435.80 50.17 o 3 11 0 432.80 440.64 31.07 o 4 11 0 64.78 54.44 14.03 o 5 11 0 264.65 280.59 33.45 o 6 11 0 937.62 882.93 22.26 o 7 11 0 304.31 271.23 24.51 o 0 12 0 7973.88 7908.72 147.01 o 1 12 0 371.49 336.40 14.63 o 2 12 0 1731.04 1711.67 44.88 o 3 12 0 2589.79 2564.83 38.48 o 4 12 0 300.84 305.05 17.10 o 5 12 0 503.28 451.32 19.99 o 6 12 0 319.46 324.52 23.56 o 1 13 0 1198.33 1172.54 26.29 o 2 13 0 443.30 493.51 30.35 o 3 13 0 4886.60 4720.81 54.93 o 4 13 0 21.23 58.01 18.11 o 5 13 0 4877.11 4913.61 75.62 o 0 14 0 2888.76 3095.20 52.48 o 1 14 0 273.76 247.19 18.22 o 2 14 0 41.97 39.51 16.34 o 3 14 0 6.64 23.11 17.47 o 4 14 0 670.91 617.74 29.44 o 5 14 0 135.77 79.92 22.46 o 1 15 0 4242.70 4488.77 73.18 o 2 15 0 265.08 251.50 19.21 o 3 15 0 1044.16 1033.87 59.55 o 4 15 0 140.66 127.64 24.53 o 0 16 0 23.38 46.59 39.53 o 1 16 0 157.76 149.21 21.19 o 2 16 0 378.33 344.77 23.88 o 3 16 0 19.43 20.55 27.53 o 1 0 1 1656.19 1737.48 96.71 o 2 0 1 38240.80 37166.29 387.95 o 3 0 1 1488.60 1714.96 19.21 o 4 0 1 10003.40 9361.56 183.38 o 5 0 1 127.10 133.79 13.20 o 6 0 1 798.07 780.92 19.15 o 7 0 1 216.31 242.38 30.80 o 8 0 1 264.83 279.54 21.38 o 9 0 1 129.95 112.14 21.81 o -9 1 1 666.97 627.14 29.23 o -8 1 1 680.28 697.10 38.52 o -7 1 1 6511.81 6178.41 81.63 o -6 1 1 5172.73 4991.49 115.80 o -5 1 1 3513.87 3334.30 68.65 o -4 1 1 15729.23 15178.81 126.60 o -3 1 1 19169.53 17906.47 261.12 o -2 1 1 19030.68 19118.11 292.42 o -1 1 1 14615.96 14271.04 375.72 o 0 1 1 12323.16 12912.80 437.14 o 1 1 1 13863.98 13659.90 31.63 o 2 1 1 18901.09 18726.04 336.36 o 3 1 1 19589.83 19067.93 127.73 o 4 1 1 15595.82 14929.78 171.86 o 5 1 1 3380.31 3164.98 48.85 o 6 1 1 5231.46 4909.63 41.83 o 7 1 1 6530.00 6079.80 56.37 o 8 1 1 665.84 688.31 21.01 o 9 1 1 683.80 659.78 29.42 o -9 2 1 890.94 913.69 33.66 o -8 2 1 3580.79 3477.94 54.41 o -7 2 1 998.17 950.27 30.22 o -6 2 1 7655.17 7057.47 77.14 o -5 2 1 858.54 834.43 22.92 o -4 2 1 2809.22 2891.90 36.67 o -3 2 1 3458.13 3561.85 109.27 o -2 2 1 19591.14 19313.32 615.18 o -1 2 1 23853.41 23397.81 409.23 o 0 2 1 869.99 1027.10 16.55 o 1 2 1 24129.49 24496.27 423.53 o 2 2 1 19501.70 18836.00 297.37 o 3 2 1 3218.32 3299.72 87.20 o 4 2 1 2696.57 2527.49 74.70 o 5 2 1 886.27 865.72 16.49 o 6 2 1 7755.54 7259.63 134.11 o 7 2 1 1015.77 940.00 47.15 o 8 2 1 3670.86 3541.23 60.07 o 9 2 1 901.16 915.57 48.71 o -9 3 1 16.20 8.07 20.89 o -8 3 1 1311.58 1332.29 47.20 o -7 3 1 754.41 767.58 20.11 o -6 3 1 798.43 812.36 42.39 o -5 3 1 1004.72 1056.05 37.41 o -4 3 1 163.49 168.36 18.35 o -3 3 1 16982.08 16496.27 128.55 o -2 3 1 9544.94 9745.58 169.39 o -1 3 1 11209.70 11278.37 186.21 o 0 3 1 37727.74 36627.51 400.12 o 1 3 1 11116.43 11488.35 115.62 o 2 3 1 9585.87 9513.02 142.19 o 3 3 1 17176.91 16445.14 287.53 o 4 3 1 171.37 169.34 9.71 o 5 3 1 1047.05 1025.01 20.22 o 6 3 1 788.27 741.38 24.66 o 7 3 1 745.62 757.74 25.36 o 8 3 1 1337.84 1361.42 47.86 o 9 3 1 26.71 42.31 30.44 o -9 4 1 16.98 5.90 36.35 o -8 4 1 596.07 593.62 20.14 o -7 4 1 1886.39 1915.55 51.47 o -6 4 1 2470.09 2306.23 89.41 o -5 4 1 22085.06 21736.39 1331.53 o -4 4 1 4377.21 4460.42 114.66 o -3 4 1 23697.39 24443.77 437.28 o -2 4 1 10594.14 10628.98 218.62 o -1 4 1 2461.42 2765.99 59.73 o 0 4 1 2276.39 2271.73 96.97 o 1 4 1 2484.57 2898.99 14.54 o 2 4 1 10340.69 9935.90 144.69 o 3 4 1 23518.28 23078.39 303.60 o 4 4 1 4437.59 4311.58 24.08 o 5 4 1 21680.93 20697.54 264.92 o 6 4 1 2432.06 2239.83 75.86 o 7 4 1 1895.69 1951.55 96.44 o 8 4 1 691.82 690.88 34.33 o 9 4 1 21.86 11.34 24.85 o -9 5 1 830.29 824.97 90.71 o -8 5 1 788.64 850.78 58.59 o -7 5 1 3070.68 3077.24 79.53 o -6 5 1 1138.35 1185.82 51.01 o -5 5 1 989.83 1073.28 110.65 o -4 5 1 4157.99 4118.89 52.14 o -3 5 1 1211.28 1194.10 23.78 o -2 5 1 1644.44 1755.78 68.27 o -1 5 1 872.15 846.89 10.36 o 0 5 1 18956.37 19268.37 203.33 o 1 5 1 924.27 902.71 10.12 o 2 5 1 1502.38 1522.25 22.23 o 3 5 1 1311.78 1265.22 20.15 o 4 5 1 4262.52 4136.71 58.94 o 5 5 1 1078.11 1118.34 35.92 o 6 5 1 1206.18 1182.80 52.58 o 7 5 1 3014.09 3182.24 185.13 o 8 5 1 818.59 834.93 31.84 o 9 5 1 754.46 866.16 50.47 o -8 6 1 331.38 365.56 20.63 o -7 6 1 1320.84 1334.27 36.18 o -6 6 1 324.82 398.35 22.24 o -5 6 1 183.67 178.88 22.79 o -4 6 1 3831.89 3920.81 188.97 o -3 6 1 3162.62 3236.68 32.25 o -2 6 1 5444.84 5522.20 102.52 o -1 6 1 43419.68 42389.25 640.00 o 0 6 1 4003.11 4196.35 73.48 o 1 6 1 43414.32 42833.69 230.81 o 2 6 1 5359.06 5357.51 89.83 o 3 6 1 3291.16 3301.51 80.16 o 4 6 1 3672.13 3621.04 53.14 o 5 6 1 150.92 174.17 11.77 o 6 6 1 326.02 319.49 15.88 o 7 6 1 1293.16 1327.89 66.00 o 8 6 1 320.91 364.57 25.94 o 9 6 1 2280.62 2594.59 78.00 o -8 7 1 50.13 41.58 18.39 o -7 7 1 321.46 322.27 23.38 o -6 7 1 5978.17 6067.52 441.02 o -5 7 1 1530.10 1524.09 38.03 o -4 7 1 18490.40 18060.68 209.43 o -3 7 1 4360.22 4387.70 88.59 o -2 7 1 2912.98 3020.30 78.74 o -1 7 1 997.48 1093.52 38.90 o 0 7 1 741.62 703.11 25.77 o 1 7 1 1003.89 1145.27 50.14 o 2 7 1 2852.58 2842.32 45.33 o 3 7 1 4522.18 4527.22 132.84 o 4 7 1 18758.83 18030.99 170.62 o 5 7 1 1565.17 1487.06 25.98 o 6 7 1 6006.84 6070.63 255.19 o 7 7 1 321.16 323.99 22.25 o 8 7 1 53.70 16.53 35.83 o -8 8 1 536.36 512.27 27.39 o -7 8 1 587.19 600.66 22.44 o -6 8 1 390.70 373.44 15.80 o -5 8 1 8144.56 8267.56 184.47 o -4 8 1 517.58 499.88 19.00 o -3 8 1 3829.13 3790.71 62.92 o -2 8 1 580.24 611.76 19.71 o -1 8 1 1351.96 1354.47 20.76 o 0 8 1 139.87 164.78 14.13 o 1 8 1 1288.88 1333.65 16.95 o 2 8 1 604.60 678.85 14.01 o 3 8 1 3900.59 3842.79 58.19 o 4 8 1 643.34 618.61 17.43 o 5 8 1 7991.36 7887.37 146.63 o 6 8 1 380.32 370.60 21.50 o 7 8 1 596.52 611.18 26.90 o 8 8 1 529.52 525.37 29.51 o -8 9 1 1417.33 1391.26 58.06 o -7 9 1 564.41 625.94 26.89 o -6 9 1 153.45 140.68 13.17 o -5 9 1 619.03 714.33 24.86 o -4 9 1 203.92 193.31 13.57 o -3 9 1 845.13 950.77 49.31 o -2 9 1 11194.55 11175.58 369.73 o -1 9 1 1286.31 1313.00 27.21 o 0 9 1 30360.46 28729.55 623.57 o 1 9 1 1207.00 1167.83 33.93 o 2 9 1 11581.60 11695.15 144.23 o 3 9 1 805.53 855.46 38.99 o 4 9 1 181.05 181.54 20.08 o 5 9 1 608.15 658.73 49.22 o 6 9 1 178.48 156.56 19.49 o 7 9 1 538.59 484.45 26.79 o 8 9 1 1430.94 1445.31 44.54 o -7 10 1 515.08 512.32 26.13 o -6 10 1 2215.46 2061.93 83.38 o -5 10 1 3140.62 3143.74 71.16 o -4 10 1 188.80 211.75 17.32 o -3 10 1 1318.87 1247.61 20.82 o -2 10 1 425.91 453.36 16.01 o -1 10 1 1247.83 1228.46 19.74 o 0 10 1 178.60 207.60 20.99 o 1 10 1 1204.50 1171.73 45.85 o 2 10 1 477.22 452.78 14.52 o 3 10 1 1343.96 1223.30 63.18 o 4 10 1 188.56 194.93 27.06 o 5 10 1 3231.20 3366.45 59.72 o 6 10 1 2319.68 2317.76 48.29 o 7 10 1 547.95 543.08 29.23 o -7 11 1 32.35 27.77 32.30 o -6 11 1 3236.22 3386.28 48.68 o -5 11 1 532.86 537.00 20.43 o -4 11 1 6348.04 6223.17 60.22 o -3 11 1 2359.73 2142.73 34.27 o -2 11 1 2313.98 2328.76 53.56 o -1 11 1 2513.85 2496.85 29.11 o 0 11 1 357.42 375.78 24.47 o 1 11 1 2445.67 2447.43 154.57 o 2 11 1 2261.88 2188.55 32.87 o 3 11 1 2392.10 2220.64 34.51 o 4 11 1 6299.04 6115.94 180.88 o 5 11 1 564.81 543.70 26.44 o 6 11 1 3021.72 3161.78 53.75 o 7 11 1 28.12 30.77 20.28 o -6 12 1 335.86 312.37 34.59 o -5 12 1 225.80 207.89 19.31 o -4 12 1 818.20 836.67 38.89 o -3 12 1 1609.19 1549.29 58.60 o -2 12 1 2054.93 2111.18 113.51 o -1 12 1 6215.11 6183.75 148.10 o 0 12 1 506.35 489.50 23.89 o 1 12 1 6003.02 6071.20 58.64 o 2 12 1 2004.78 1900.46 46.22 o 3 12 1 1597.82 1481.44 29.48 o 4 12 1 869.76 857.28 49.57 o 5 12 1 191.97 165.95 17.04 o 6 12 1 360.70 289.57 21.68 o -5 13 1 413.25 363.46 27.53 o -4 13 1 2.48 13.65 18.34 o -3 13 1 512.06 566.46 33.12 o -2 13 1 791.67 757.93 41.13 o -1 13 1 1002.07 1041.48 57.13 o 0 13 1 1660.80 1733.42 26.76 o 1 13 1 1062.60 1040.19 25.32 o 2 13 1 846.66 869.52 24.29 o 3 13 1 522.54 527.52 31.99 o 4 13 1 7.58 16.47 16.39 o 5 13 1 465.62 397.50 33.46 o 6 13 1 44.80 71.65 33.53 o -5 14 1 1643.52 1610.19 62.12 o -4 14 1 479.44 516.78 26.58 o -3 14 1 2234.91 2194.21 120.71 o -2 14 1 2739.01 2797.97 42.51 o -1 14 1 2499.00 2477.95 88.40 o 0 14 1 1038.92 1054.13 26.87 o 1 14 1 2627.32 2598.95 81.66 o 2 14 1 2568.19 2523.30 79.28 o 3 14 1 2268.60 2262.16 96.68 o 4 14 1 488.57 474.96 21.65 o 5 14 1 1715.36 1819.57 52.56 o -4 15 1 278.92 221.43 23.56 o -3 15 1 1176.69 1152.12 36.40 o -2 15 1 545.84 516.03 28.57 o -1 15 1 606.41 568.68 29.96 o 0 15 1 344.82 353.28 48.71 o 1 15 1 652.19 677.95 46.82 o 2 15 1 533.08 504.67 23.05 o 3 15 1 1256.51 1326.32 46.03 o 4 15 1 289.99 233.05 21.21 o -3 16 1 896.96 961.27 40.06 o -2 16 1 374.28 361.55 35.12 o -1 16 1 732.17 784.89 79.06 o 0 16 1 297.03 295.82 27.31 o 1 16 1 776.83 811.04 67.77 o 2 16 1 308.42 280.42 22.21 o 3 16 1 948.87 876.63 28.49 o 0 0 2 33253.55 31421.94 342.90 o 1 0 2 32870.70 33680.25 451.00 o 2 0 2 22992.00 22548.74 389.90 o 3 0 2 9509.42 9490.12 172.91 o 4 0 2 886.44 849.16 36.35 o 5 0 2 3776.62 3768.17 75.00 o 6 0 2 98.36 118.95 20.47 o 7 0 2 1817.92 1766.48 30.76 o 8 0 2 2461.86 2389.54 38.79 o 9 0 2 689.93 662.99 37.57 o -9 1 2 1195.01 1170.38 50.25 o -8 1 2 676.26 676.91 29.10 o -7 1 2 808.73 752.05 34.22 o -6 1 2 2271.99 2137.15 53.65 o -5 1 2 15383.23 15040.20 233.48 o -4 1 2 1989.87 1962.11 74.65 o -3 1 2 7109.49 6996.42 138.89 o -2 1 2 1645.84 1673.73 48.18 o -1 1 2 22737.69 22459.08 224.77 o 0 1 2 5849.61 6731.23 81.20 o 1 1 2 22745.02 22547.28 159.16 o 2 1 2 1664.78 1632.47 37.55 o 3 1 2 7056.57 6937.30 191.86 o 4 1 2 2017.20 2006.61 102.18 o 5 1 2 15262.17 15022.39 261.36 o 6 1 2 2232.59 2068.11 49.05 o 7 1 2 835.41 773.86 35.15 o 8 1 2 682.13 671.44 21.28 o 9 1 2 1196.37 1147.49 30.38 o -9 2 2 279.14 238.13 18.70 o -8 2 2 113.35 96.35 15.20 o -7 2 2 1192.31 1105.72 30.14 o -5 2 2 3004.07 2876.76 89.12 o -4 2 2 27298.85 26225.85 111.81 o -3 2 2 11096.66 11088.87 150.32 o -2 2 2 1452.94 1515.60 28.34 o -1 2 2 10732.09 11213.48 134.89 o 0 2 2 1690.77 1420.81 46.79 o 1 2 2 10623.99 11059.19 172.98 o 2 2 2 1475.82 1572.91 14.99 o 3 2 2 11246.31 10617.38 282.74 o 4 2 2 27481.70 26759.76 102.92 o 5 2 2 3080.42 3077.08 73.77 o 6 2 2 9529.81 8853.25 186.25 o 7 2 2 1206.22 1165.61 25.54 o 8 2 2 111.16 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