#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:31:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181247 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/25/2232566.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_2232566_Fobs loop_ _publ_author_name 'Wang, Yaping' 'Zirakzadeh, Afrooz' 'Weissensteiner, Walter' 'Mereiter, Kurt' _publ_section_title ; {(R,S~Fc~,S~Fc~)-2''-Bromo-2-[1-(dimethylamino)ethyl-\kN]-1,1''-biferrocene}trihydridoboron ; _journal_coeditor_code BQ2322 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1806 _journal_page_last m1807 _journal_volume 67 _journal_year 2011 _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 8.8791 _cell_length_b 9.2210 _cell_length_c 27.1292 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7090 _cod_data_source_file bq2322Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '1521 Biferrocene derivative in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.01 _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 4800.14 4496.94 103.72 o 4 0 0 4745.67 5465.00 126.27 o 6 0 0 84.85 116.37 8.14 o 8 0 0 831.74 855.30 40.86 o 10 0 0 995.91 968.97 75.34 o 12 0 0 650.61 633.86 69.10 o 1 1 0 33130.75 33736.50 693.80 o 2 1 0 3.14 12.86 3.65 o 3 1 0 4323.04 4417.00 71.89 o 4 1 0 139.56 172.67 5.76 o 5 1 0 1121.19 1267.22 22.60 o 6 1 0 8651.63 9031.98 137.33 o 7 1 0 6.01 1.55 7.09 o 8 1 0 9976.34 10119.83 257.66 o 9 1 0 1856.36 1884.53 58.96 o 10 1 0 3299.22 3090.13 111.11 o 11 1 0 673.80 706.23 47.69 o 12 1 0 568.63 597.49 69.62 o 0 2 0 11694.20 12188.59 230.41 o 1 2 0 8068.01 8227.86 116.12 o 2 2 0 20373.28 21504.49 312.95 o 3 2 0 296.84 287.78 8.16 o 4 2 0 1710.93 1899.12 27.85 o 5 2 0 7496.26 7781.33 118.45 o 6 2 0 401.96 375.03 10.26 o 7 2 0 66.57 90.08 11.40 o 8 2 0 911.24 887.74 42.37 o 9 2 0 4.85 3.01 23.37 o 10 2 0 10.25 53.26 55.33 o 11 2 0 474.63 495.14 61.83 o 12 2 0 722.85 617.23 71.70 o 1 3 0 10885.49 10808.98 152.72 o 2 3 0 18.26 16.76 5.80 o 3 3 0 76.48 109.65 5.48 o 4 3 0 5939.68 5900.58 87.52 o 5 3 0 8674.20 9098.69 147.46 o 6 3 0 6617.47 6747.94 110.84 o 7 3 0 2868.39 2960.70 58.48 o 8 3 0 537.27 555.36 22.23 o 9 3 0 80.69 92.21 16.46 o 10 3 0 1610.27 1618.39 104.69 o 11 3 0 1226.49 1237.92 147.29 o 12 3 0 551.30 534.11 69.10 o 0 4 0 6596.32 6733.54 171.06 o 1 4 0 859.10 910.07 15.08 o 2 4 0 993.43 1088.86 17.57 o 3 4 0 17929.04 18339.95 260.13 o 4 4 0 14.11 15.42 6.87 o 5 4 0 94.67 119.81 8.69 o 6 4 0 2.81 12.22 8.70 o 7 4 0 6482.83 6269.60 112.31 o 8 4 0 489.55 533.97 25.65 o 9 4 0 329.85 352.09 22.62 o 10 4 0 2415.16 2350.61 171.19 o 11 4 0 1112.27 1114.62 77.15 o 1 5 0 25.11 14.30 5.74 o 2 5 0 12552.38 12773.18 173.15 o 3 5 0 10570.05 10085.19 144.75 o 4 5 0 120.60 84.08 9.35 o 5 5 0 2773.10 2684.10 51.37 o 6 5 0 3901.95 3766.79 76.63 o 7 5 0 277.90 255.65 13.02 o 8 5 0 653.52 638.42 26.03 o 9 5 0 2258.65 2260.55 63.67 o 10 5 0 43.14 46.72 33.51 o 11 5 0 851.65 896.53 58.19 o 0 6 0 207.68 258.03 25.29 o 1 6 0 566.32 544.91 13.09 o 2 6 0 715.30 771.92 15.43 o 3 6 0 15.16 24.18 8.14 o 4 6 0 8113.60 7789.95 139.81 o 5 6 0 6943.37 6863.95 134.21 o 6 6 0 1509.58 1532.60 33.83 o 7 6 0 83.67 78.74 12.56 o 8 6 0 75.32 60.03 16.95 o 9 6 0 76.48 49.27 20.29 o 10 6 0 51.80 88.09 22.24 o 11 6 0 706.71 795.30 56.76 o 1 7 0 151.69 150.29 10.41 o 2 7 0 232.87 238.56 10.78 o 3 7 0 1861.15 1746.17 33.59 o 4 7 0 11714.38 11151.97 218.46 o 5 7 0 2890.63 2842.80 56.07 o 6 7 0 278.51 319.14 17.68 o 7 7 0 53.44 73.64 14.15 o 8 7 0 1272.85 1233.69 38.47 o 9 7 0 134.91 202.80 24.70 o 10 7 0 634.01 665.24 36.29 o 0 8 0 840.01 855.24 50.71 o 1 8 0 2268.99 2176.45 38.64 o 2 8 0 2591.27 2496.83 41.30 o 3 8 0 995.40 983.86 24.83 o 4 8 0 2694.08 2713.55 51.05 o 5 8 0 26.52 2.31 12.27 o 6 8 0 1621.39 1570.95 36.01 o 7 8 0 2970.84 2957.93 60.03 o 8 8 0 24.29 26.00 19.92 o 9 8 0 35.73 41.91 23.54 o 1 9 0 16.88 52.38 11.58 o 2 9 0 1293.33 1189.37 27.69 o 3 9 0 47.22 9.99 13.05 o 4 9 0 39.92 48.70 18.98 o 5 9 0 171.82 149.34 15.51 o 6 9 0 4969.70 5018.86 93.90 o 7 9 0 936.23 990.43 30.79 o 8 9 0 372.72 367.02 45.59 o 9 9 0 1885.12 1885.72 97.54 o 0 10 0 2594.67 2556.36 65.76 o 1 10 0 3385.09 3305.51 63.90 o 2 10 0 1148.65 1170.70 29.37 o 3 10 0 3978.20 4016.22 79.11 o 4 10 0 657.90 602.36 22.33 o 5 10 0 686.78 674.58 26.56 o 6 10 0 32.28 19.31 19.39 o 7 10 0 100.95 116.35 21.72 o 1 11 0 15.88 60.73 26.02 o 2 11 0 528.63 559.27 32.10 o 3 11 0 60.81 66.23 16.85 o 4 11 0 318.64 339.75 27.90 o 5 11 0 256.94 252.49 25.98 o 6 11 0 119.12 154.79 23.09 o 0 12 0 90.57 154.83 59.75 o 1 12 0 3392.12 3532.48 96.17 o 2 12 0 605.61 610.80 30.19 o 3 12 0 100.68 131.87 23.11 o 4 12 0 1.23 19.68 21.10 o 2 0 1 3655.06 3883.43 80.39 o 3 0 1 11.09 18.43 2.79 o 4 0 1 2249.28 2276.34 37.88 o 5 0 1 19311.43 19495.50 310.90 o 6 0 1 4984.14 5106.90 78.14 o 7 0 1 725.94 750.06 15.48 o 8 0 1 5128.63 5283.55 119.86 o 9 0 1 621.52 542.22 38.08 o 10 0 1 3045.47 3033.40 115.08 o 11 0 1 316.71 323.03 37.26 o 12 0 1 1479.59 1465.76 72.00 o -12 1 1 40.15 41.56 48.32 o -11 1 1 418.99 457.40 40.56 o -10 1 1 1022.00 980.40 53.62 o -9 1 1 105.15 132.45 28.89 o -8 1 1 2658.34 2660.27 75.96 o -7 1 1 1325.91 1316.16 23.58 o -6 1 1 2378.72 2407.21 38.71 o -5 1 1 7599.79 8319.06 134.86 o -4 1 1 3058.31 3202.16 52.84 o -3 1 1 4898.76 5047.38 82.05 o -2 1 1 8009.72 8443.50 130.61 o -1 1 1 4471.29 4637.72 72.08 o 1 1 1 3834.47 3996.86 62.26 o 2 1 1 7037.95 7519.91 113.27 o 3 1 1 4369.03 4450.47 75.88 o 4 1 1 3620.64 3766.02 57.95 o 5 1 1 7216.41 7948.09 120.93 o 6 1 1 2256.49 2274.00 36.43 o 7 1 1 1508.01 1506.97 29.81 o 8 1 1 2426.49 2404.23 53.55 o 9 1 1 127.86 145.82 20.38 o 10 1 1 895.98 769.48 48.46 o 11 1 1 248.71 280.68 67.28 o 12 1 1 44.87 63.91 49.36 o -12 2 1 95.26 108.59 52.48 o -11 2 1 1284.55 1289.54 92.48 o -10 2 1 2002.63 2129.08 131.19 o -9 2 1 522.80 509.09 30.46 o -8 2 1 5294.90 5327.59 112.65 o -7 2 1 5606.12 5588.42 86.99 o -6 2 1 1494.58 1612.75 27.06 o -5 2 1 1937.32 2064.58 30.57 o -4 2 1 297.36 283.22 13.42 o -3 2 1 10427.87 10322.27 160.47 o -2 2 1 3763.02 3788.09 66.66 o -1 2 1 483.82 519.55 8.88 o 0 2 1 29048.33 29761.34 396.23 o 1 2 1 411.90 428.44 7.89 o 2 2 1 3436.89 3553.01 48.60 o 3 2 1 10274.46 10276.75 142.44 o 4 2 1 127.26 98.30 4.32 o 5 2 1 1680.64 1802.86 29.48 o 6 2 1 1437.84 1526.30 25.86 o 7 2 1 5893.25 5898.27 111.02 o 8 2 1 5216.85 5325.42 111.28 o 9 2 1 403.69 452.79 31.05 o 10 2 1 1996.02 2046.58 127.81 o 11 2 1 1209.84 1174.72 88.84 o 12 2 1 81.45 9.35 48.84 o -12 3 1 720.47 691.53 76.89 o -11 3 1 1019.94 1076.67 92.74 o -10 3 1 1206.95 1257.07 105.21 o -9 3 1 531.24 594.60 79.49 o -8 3 1 816.04 859.12 30.86 o -7 3 1 478.38 489.33 13.42 o -6 3 1 7646.19 7643.71 124.57 o -5 3 1 6418.63 6272.60 93.15 o -4 3 1 656.29 577.87 14.14 o -3 3 1 3114.52 3248.54 49.18 o -2 3 1 4983.88 5334.79 76.40 o -1 3 1 3853.86 3909.87 56.08 o 0 3 1 25169.96 25398.11 338.05 o 1 3 1 3609.75 3736.16 51.34 o 2 3 1 5139.81 5516.36 75.30 o 3 3 1 3213.01 3355.52 46.57 o 4 3 1 615.15 554.20 11.63 o 5 3 1 6787.40 6870.67 105.22 o 6 3 1 7963.49 7882.69 128.62 o 7 3 1 674.63 667.53 19.91 o 8 3 1 868.74 912.82 31.22 o 9 3 1 512.62 544.69 40.49 o 10 3 1 1161.00 1122.47 149.89 o 11 3 1 1032.10 1048.34 59.29 o 12 3 1 674.11 606.32 73.26 o -11 4 1 562.24 600.43 49.02 o -10 4 1 285.78 337.48 38.53 o -9 4 1 1109.56 1103.20 60.09 o -8 4 1 1293.32 1355.07 37.09 o -7 4 1 833.50 859.41 22.12 o -6 4 1 381.73 358.28 13.83 o -5 4 1 6815.63 6679.81 105.76 o -4 4 1 4109.06 4145.73 66.07 o -3 4 1 6216.78 6198.13 89.43 o -2 4 1 9274.44 9034.75 122.93 o -1 4 1 1779.40 1762.02 25.72 o 0 4 1 120.37 134.71 10.79 o 1 4 1 1660.45 1646.60 24.24 o 2 4 1 9206.05 8885.95 120.72 o 3 4 1 5452.94 5428.58 74.63 o 4 4 1 3503.65 3494.17 53.49 o 5 4 1 7247.13 7099.99 116.62 o 6 4 1 482.21 445.21 15.28 o 7 4 1 619.03 624.52 22.61 o 8 4 1 1318.13 1334.37 40.57 o 9 4 1 1114.59 1111.04 38.57 o 10 4 1 261.71 310.67 69.36 o 11 4 1 414.11 423.89 57.15 o -11 5 1 1207.24 1180.87 108.07 o -10 5 1 835.95 778.05 52.72 o -9 5 1 408.40 380.76 24.69 o -8 5 1 3010.13 2900.58 66.71 o -7 5 1 3107.03 2919.75 56.16 o -6 5 1 1569.90 1622.18 34.23 o -5 5 1 1760.24 1732.73 35.63 o -4 5 1 6373.37 6321.67 101.17 o -3 5 1 5548.99 5451.60 84.35 o -2 5 1 2044.69 1952.73 31.10 o -1 5 1 5991.16 6162.31 99.51 o 0 5 1 1723.25 2066.70 30.55 o 1 5 1 6737.58 7044.11 95.83 o 2 5 1 2256.34 2172.99 32.11 o 3 5 1 5066.27 4943.65 73.26 o 4 5 1 6189.86 6202.68 99.10 o 5 5 1 1730.04 1704.47 43.20 o 6 5 1 1953.78 1991.43 40.27 o 7 5 1 3346.05 3195.19 60.69 o 8 5 1 3077.98 2940.52 75.59 o 9 5 1 489.25 467.30 27.73 o 10 5 1 729.55 758.69 34.75 o 11 5 1 1276.93 1256.58 67.38 o -11 6 1 79.93 161.28 41.02 o -10 6 1 940.85 918.52 43.58 o -9 6 1 177.12 201.68 22.63 o -8 6 1 545.01 550.98 25.68 o -7 6 1 636.56 607.29 21.36 o -6 6 1 970.33 955.67 23.81 o -5 6 1 2365.66 2358.09 47.12 o -4 6 1 2505.60 2461.31 48.68 o -3 6 1 364.19 300.94 10.25 o -2 6 1 1491.29 1423.41 24.79 o -1 6 1 10596.50 10830.98 146.55 o 0 6 1 17671.68 18098.20 233.70 o 1 6 1 11044.76 11183.73 150.91 o 2 6 1 1247.86 1165.27 20.04 o 3 6 1 510.01 414.21 12.24 o 4 6 1 2804.95 2762.03 47.77 o 5 6 1 2498.19 2364.14 65.32 o 6 6 1 1018.28 1057.12 49.03 o 7 6 1 913.01 860.91 36.37 o 8 6 1 385.00 370.33 21.34 o 9 6 1 117.45 129.94 21.54 o 10 6 1 1021.80 1042.35 41.54 o 11 6 1 136.52 160.95 41.47 o -10 7 1 872.99 915.00 40.96 o -9 7 1 3487.04 3416.47 91.15 o -8 7 1 701.27 681.93 29.77 o -7 7 1 670.95 658.19 22.34 o -6 7 1 2950.98 2896.66 76.23 o -5 7 1 1412.35 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419.47 444.73 31.25 o -9 9 1 50.73 48.06 25.99 o -8 9 1 176.34 205.48 23.96 o -7 9 1 1575.36 1564.41 39.21 o -6 9 1 126.88 141.17 15.87 o -5 9 1 1257.55 1270.18 34.47 o -4 9 1 3252.70 3204.69 67.76 o -3 9 1 269.11 256.61 18.36 o -2 9 1 362.91 333.77 20.45 o -1 9 1 5482.52 5493.55 82.59 o 0 9 1 1848.62 1839.33 35.37 o 1 9 1 5299.22 5332.72 80.69 o 2 9 1 664.16 659.26 21.49 o 3 9 1 374.21 351.00 18.55 o 4 9 1 3564.79 3428.29 68.27 o 5 9 1 1186.88 1150.54 29.60 o 6 9 1 138.43 160.00 17.50 o 7 9 1 1524.24 1515.87 38.11 o 8 9 1 143.52 177.50 23.77 o 9 9 1 93.91 86.78 26.41 o -7 10 1 981.97 980.88 35.49 o -6 10 1 258.64 230.66 22.08 o -5 10 1 132.75 127.49 18.48 o -4 10 1 755.50 727.81 23.91 o -3 10 1 1154.02 1166.43 29.35 o -2 10 1 2984.04 2881.46 58.85 o -1 10 1 537.94 550.06 27.81 o 0 10 1 1904.43 1744.07 39.30 o 1 10 1 603.15 583.38 20.45 o 2 10 1 2792.61 2763.64 76.53 o 3 10 1 1305.17 1254.43 30.70 o 4 10 1 924.17 884.24 29.56 o 5 10 1 54.80 55.35 24.91 o 6 10 1 315.83 304.38 21.55 o 7 10 1 1000.08 972.34 35.18 o -6 11 1 451.13 483.38 35.10 o -5 11 1 19.67 8.43 19.00 o -4 11 1 94.60 152.68 20.07 o -3 11 1 414.90 412.93 20.42 o -2 11 1 1445.10 1457.51 36.95 o -1 11 1 3685.90 3769.34 83.23 o 0 11 1 40.66 19.76 25.41 o 1 11 1 4099.25 4114.71 89.37 o 2 11 1 1381.97 1441.44 49.28 o 3 11 1 264.57 257.70 24.78 o 4 11 1 55.29 79.12 20.86 o 5 11 1 33.83 26.38 18.93 o 6 11 1 514.37 543.07 31.50 o -4 12 1 823.82 899.40 74.09 o -3 12 1 440.36 467.11 28.43 o -2 12 1 21.63 60.44 20.02 o -1 12 1 37.63 46.35 25.14 o 0 12 1 1050.97 1093.92 48.11 o 1 12 1 43.00 95.27 30.91 o 2 12 1 76.22 109.36 27.61 o 3 12 1 403.26 405.42 25.86 o 4 12 1 1047.13 1057.39 45.16 o 1 0 2 35056.29 32554.59 1478.58 o 2 0 2 10088.25 10298.13 165.76 o 3 0 2 4252.50 4109.28 81.22 o 4 0 2 1155.26 1116.72 18.64 o 5 0 2 6081.11 6505.74 99.02 o 6 0 2 3581.92 3727.93 57.84 o 7 0 2 1419.28 1638.70 34.38 o 8 0 2 3144.19 3196.07 74.84 o 9 0 2 101.23 107.64 24.21 o 10 0 2 807.50 802.93 49.41 o 11 0 2 2227.06 2044.69 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