#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:55:18 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181119 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/99/2219939.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_2219939_Fobs loop_ _publ_author_name 'Nyamori, Vincent O.' 'Bala, Muhammad D.' _publ_section_title ; 1-(4-Bromophenyl)ferrocene ; _journal_coeditor_code LX2069 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1376 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.084 _cell_angle_gamma 90.000 _cell_length_a 16.4991 _cell_length_b 9.9578 _cell_length_c 7.9269 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file lx2069Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 7M_VC1B_0A IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.04 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 262.34 121.05 50.07 o 2 0 0 281.84 340.42 5.17 o 3 0 0 45394.39 45773.24 731.53 o 4 0 0 13969.41 15621.17 258.71 o 5 0 0 45.95 71.44 4.08 o 6 0 0 378.39 425.80 10.54 o 7 0 0 22691.37 23595.04 289.71 o 8 0 0 7333.48 8182.08 99.64 o 9 0 0 6265.02 6994.18 102.02 o 10 0 0 15431.70 15266.15 84.51 o 11 0 0 144.67 202.34 15.72 o 12 0 0 1489.46 1479.06 40.84 o 13 0 0 3739.05 3742.38 43.87 o 14 0 0 5245.41 5277.07 79.70 o 15 0 0 327.69 385.68 16.97 o 16 0 0 160.02 184.39 14.37 o 17 0 0 6223.14 6316.40 50.33 o 18 0 0 644.57 686.56 22.33 o 19 0 0 1094.36 1202.79 27.23 o 20 0 0 2256.53 2339.08 35.86 o 21 0 0 4.38 53.48 14.71 o 1 1 0 990.89 1070.40 7.22 o 2 1 0 83.16 93.55 1.63 o 3 1 0 24.56 32.03 1.57 o 4 1 0 1439.69 1579.72 15.28 o 5 1 0 1299.90 1390.51 24.75 o 6 1 0 1125.77 1191.49 24.81 o 7 1 0 91.83 132.32 5.64 o 8 1 0 6.21 0.02 3.82 o 9 1 0 271.08 311.76 8.75 o 10 1 0 526.11 562.70 10.55 o 11 1 0 43.27 38.80 5.72 o 12 1 0 9.02 12.58 5.83 o 13 1 0 273.53 281.43 10.60 o 14 1 0 658.48 684.98 15.20 o 15 1 0 299.16 302.28 12.92 o 16 1 0 217.95 208.36 11.43 o 17 1 0 67.64 91.90 10.22 o 18 1 0 24.73 27.91 8.56 o 19 1 0 51.98 66.40 9.63 o 20 1 0 40.64 41.40 9.75 o 21 1 0 12.44 16.94 10.03 o 0 2 0 50643.22 49929.79 1196.70 o 1 2 0 999.74 969.29 16.02 o 2 2 0 551.88 576.86 6.99 o 3 2 0 13123.84 13372.25 189.78 o 4 2 0 2660.57 2853.32 49.53 o 5 2 0 7.06 16.91 2.61 o 6 2 0 95.79 107.25 5.15 o 7 2 0 18914.20 19796.83 403.95 o 8 2 0 484.49 482.07 8.67 o 9 2 0 943.29 996.91 17.21 o 10 2 0 8639.40 8571.23 143.07 o 11 2 0 451.75 504.51 12.06 o 12 2 0 1753.78 1792.30 35.47 o 13 2 0 3643.62 3759.88 53.96 o 14 2 0 1727.26 1771.14 20.19 o 15 2 0 10.43 10.48 7.19 o 16 2 0 208.81 205.21 10.04 o 17 2 0 3851.28 3809.02 32.19 o 18 2 0 284.04 304.13 16.38 o 19 2 0 312.66 291.32 14.57 o 20 2 0 1438.23 1497.91 21.89 o 21 2 0 2.71 18.19 11.11 o 1 3 0 983.14 977.08 8.47 o 2 3 0 7200.19 7423.60 58.54 o 3 3 0 5702.45 5795.48 93.28 o 4 3 0 6480.39 6813.51 102.42 o 5 3 0 7741.92 7760.27 116.74 o 6 3 0 951.75 892.70 18.35 o 7 3 0 629.84 596.36 12.21 o 8 3 0 3006.93 3130.87 52.84 o 9 3 0 432.29 411.91 8.95 o 10 3 0 664.93 705.44 13.87 o 11 3 0 957.04 929.31 21.95 o 12 3 0 3939.29 3980.33 76.72 o 13 3 0 351.46 368.24 11.98 o 14 3 0 2048.57 2041.96 45.11 o 15 3 0 1603.99 1599.03 33.58 o 16 3 0 65.62 60.32 8.79 o 17 3 0 182.66 203.26 11.08 o 18 3 0 7.42 14.17 8.81 o 19 3 0 315.10 338.57 17.76 o 20 3 0 332.33 379.36 17.58 o 21 3 0 85.89 93.07 13.05 o 0 4 0 6142.44 6077.23 57.01 o 1 4 0 848.04 860.24 7.15 o 2 4 0 483.10 477.60 4.79 o 3 4 0 5008.05 4891.49 54.56 o 4 4 0 7875.35 8222.20 103.29 o 5 4 0 35.98 39.90 3.44 o 6 4 0 5785.06 6244.24 105.27 o 7 4 0 6194.86 6253.85 119.95 o 8 4 0 1325.18 1425.57 29.78 o 9 4 0 692.17 724.12 14.48 o 10 4 0 2739.14 2825.94 54.13 o 11 4 0 1657.59 1724.01 24.52 o 12 4 0 13.42 11.92 6.50 o 13 4 0 1145.43 1168.02 29.15 o 14 4 0 161.66 150.59 9.40 o 15 4 0 134.01 150.96 9.92 o 16 4 0 101.43 100.69 9.84 o 17 4 0 657.72 675.27 16.43 o 18 4 0 164.05 170.94 11.85 o 19 4 0 50.75 46.41 10.62 o 20 4 0 367.70 394.64 17.85 o 1 5 0 6.69 7.91 2.23 o 2 5 0 8336.87 8376.34 56.78 o 3 5 0 2140.23 2151.20 13.78 o 4 5 0 3341.83 3390.02 38.78 o 5 5 0 6093.13 6077.41 73.72 o 6 5 0 700.16 634.81 16.90 o 7 5 0 817.11 827.44 11.00 o 8 5 0 1274.12 1274.61 21.88 o 9 5 0 702.68 742.96 17.53 o 10 5 0 351.91 354.35 11.35 o 11 5 0 137.70 139.39 8.48 o 12 5 0 3033.01 3111.96 73.97 o 13 5 0 916.42 930.79 20.28 o 14 5 0 611.62 651.12 18.72 o 15 5 0 1755.71 1765.03 37.16 o 16 5 0 99.88 91.34 10.28 o 17 5 0 46.94 47.73 9.94 o 18 5 0 3.42 1.78 9.67 o 19 5 0 300.34 337.11 17.64 o 20 5 0 69.82 50.51 12.66 o 0 6 0 594.82 568.14 9.07 o 1 6 0 4437.48 4348.63 38.46 o 2 6 0 2884.08 2910.94 22.02 o 3 6 0 899.43 820.96 8.54 o 4 6 0 4902.87 5058.18 61.51 o 5 6 0 38.67 27.67 3.34 o 6 6 0 3788.17 3956.01 55.17 o 7 6 0 361.41 355.53 8.69 o 8 6 0 3460.48 3460.15 59.49 o 9 6 0 1878.32 1896.76 41.13 o 10 6 0 40.73 49.19 6.55 o 11 6 0 2686.08 2757.77 68.28 o 12 6 0 660.10 656.40 19.79 o 13 6 0 487.34 508.17 13.18 o 14 6 0 180.72 181.37 10.11 o 15 6 0 121.26 142.75 10.40 o 16 6 0 1099.81 1101.83 33.16 o 17 6 0 69.14 71.99 10.99 o 18 6 0 961.20 1016.26 35.65 o 19 6 0 577.33 589.92 22.41 o 1 7 0 0.55 -1.98 3.16 o 2 7 0 1445.46 1383.04 12.02 o 3 7 0 83.76 113.06 4.71 o 4 7 0 96.63 104.40 4.56 o 5 7 0 2220.13 2227.28 21.04 o 6 7 0 23.87 32.07 4.54 o 7 7 0 255.66 247.30 9.15 o 8 7 0 353.48 371.57 9.73 o 9 7 0 396.78 365.39 10.07 o 10 7 0 0.96 4.40 6.08 o 11 7 0 471.83 501.74 13.31 o 12 7 0 112.13 125.44 8.53 o 13 7 0 349.21 345.89 13.21 o 14 7 0 3.78 4.88 7.56 o 15 7 0 735.08 780.53 19.58 o 16 7 0 54.11 51.01 9.71 o 17 7 0 66.24 61.03 10.33 o 18 7 0 113.03 114.84 13.10 o 0 8 0 207.21 222.14 9.14 o 1 8 0 3595.53 3639.35 43.99 o 2 8 0 2442.52 2538.04 23.42 o 3 8 0 22.01 11.60 4.04 o 4 8 0 357.48 334.80 7.46 o 5 8 0 81.56 85.89 5.45 o 6 8 0 1336.30 1361.71 14.33 o 7 8 0 102.22 123.48 7.01 o 8 8 0 1636.45 1706.68 36.17 o 9 8 0 2084.33 2103.56 43.41 o 10 8 0 350.09 359.54 11.62 o 11 8 0 1933.34 2009.65 47.81 o 12 8 0 123.87 132.88 9.36 o 13 8 0 524.34 565.76 15.14 o 14 8 0 49.37 61.81 9.41 o 15 8 0 251.92 267.62 12.26 o 16 8 0 752.17 779.25 24.90 o 17 8 0 2.22 -1.26 11.39 o 1 9 0 13.07 16.54 4.57 o 2 9 0 499.40 479.64 8.49 o 3 9 0 62.47 63.56 5.22 o 4 9 0 677.50 702.44 9.69 o 5 9 0 658.50 662.28 10.61 o 6 9 0 802.87 813.76 12.59 o 7 9 0 82.74 86.98 6.74 o 8 9 0 1001.43 1050.54 17.28 o 9 9 0 1009.46 967.08 31.71 o 10 9 0 85.44 107.52 9.55 o 11 9 0 438.86 465.17 13.41 o 12 9 0 233.82 262.48 12.46 o 13 9 0 181.06 199.77 12.55 o 14 9 0 24.88 23.39 10.79 o 15 9 0 81.63 87.02 12.88 o 0 10 0 596.65 604.56 17.10 o 1 10 0 1004.55 1015.59 14.31 o 2 10 0 593.36 578.66 11.87 o 3 10 0 49.01 41.07 6.94 o 4 10 0 677.34 698.68 13.03 o 5 10 0 79.72 79.52 8.85 o 6 10 0 695.84 694.45 14.62 o 7 10 0 34.87 43.04 8.50 o 8 10 0 54.32 56.94 10.28 o 9 10 0 995.72 970.42 20.09 o 10 10 0 1.32 3.43 10.41 o 11 10 0 127.67 135.24 12.64 o 12 10 0 225.41 241.35 15.55 o 13 10 0 93.69 91.96 13.15 o 14 10 0 122.99 163.57 15.06 o 1 11 0 608.89 627.47 13.42 o 2 11 0 301.25 288.82 11.23 o 3 11 0 145.42 167.32 9.36 o 4 11 0 729.76 744.30 14.36 o 5 11 0 99.74 101.56 9.22 o 6 11 0 312.28 323.83 13.14 o 7 11 0 254.17 256.42 12.87 o 8 11 0 124.36 128.32 12.39 o 9 11 0 121.37 121.89 12.70 o 10 11 0 6.64 8.51 11.15 o 11 11 0 315.56 356.38 17.99 o 0 12 0 1.72 -3.44 11.16 o 1 12 0 2.38 2.08 7.77 o 2 12 0 3.60 6.31 8.01 o 3 12 0 2.90 2.10 8.16 o 4 12 0 21.93 25.30 9.26 o 5 12 0 31.10 31.06 9.69 o 6 12 0 57.11 62.71 10.56 o 7 12 0 284.76 302.99 17.11 o 8 12 0 1.84 9.04 11.45 o 1 13 0 315.70 335.18 13.92 o 2 13 0 130.11 133.96 10.79 o 3 13 0 118.95 141.94 10.90 o -21 1 1 889.07 876.67 19.44 o -20 1 1 273.89 306.46 14.35 o -19 1 1 140.31 174.39 12.54 o -18 1 1 225.88 228.45 12.69 o -17 1 1 944.56 912.37 18.45 o -16 1 1 1697.61 1682.99 20.30 o -15 1 1 13.88 30.98 7.67 o -14 1 1 4122.26 4072.45 36.00 o -13 1 1 4348.30 4321.79 45.72 o -12 1 1 20.25 31.78 7.03 o -11 1 1 6319.53 6232.43 75.78 o -10 1 1 2.68 3.40 5.70 o -9 1 1 6253.85 6302.49 38.00 o -8 1 1 647.93 639.36 10.97 o -7 1 1 5435.77 5375.19 78.06 o -6 1 1 14443.82 14947.13 182.70 o -5 1 1 1250.64 1338.57 13.95 o -4 1 1 19668.12 19613.02 512.29 o -3 1 1 1565.49 1586.76 15.24 o -2 1 1 14380.64 14873.37 150.75 o -1 1 1 19170.74 18771.34 215.72 o 0 1 1 22.10 29.96 1.14 o 1 1 1 11259.85 10739.29 61.22 o 2 1 1 5538.14 5498.29 30.28 o 3 1 1 26516.70 26320.32 347.21 o 4 1 1 17609.09 17872.93 213.00 o 5 1 1 45.54 64.52 4.81 o 6 1 1 6790.05 6705.01 121.45 o 7 1 1 3568.70 3679.39 74.31 o 8 1 1 138.36 96.93 5.24 o 9 1 1 492.75 441.45 10.86 o 10 1 1 2806.79 2790.47 46.99 o 11 1 1 8622.53 8253.90 117.00 o 12 1 1 44.92 70.75 7.39 o 13 1 1 6999.88 6857.60 96.48 o 14 1 1 3495.96 3374.50 34.40 o 15 1 1 355.39 380.21 12.12 o 16 1 1 2243.51 2338.83 24.15 o 17 1 1 23.06 42.68 8.11 o 18 1 1 1060.48 1131.14 18.19 o 19 1 1 20.01 53.13 9.68 o 20 1 1 754.48 737.32 19.64 o 21 1 1 989.96 1005.52 25.72 o -21 2 1 250.98 245.27 14.88 o -20 2 1 343.14 311.62 16.11 o -19 2 1 619.03 605.40 17.95 o -18 2 1 741.69 725.49 17.06 o -17 2 1 557.28 516.23 18.66 o -16 2 1 258.54 253.24 11.56 o -15 2 1 1211.00 1169.11 17.41 o -14 2 1 5.16 10.20 6.94 o -13 2 1 1155.04 1032.24 15.94 o -12 2 1 1614.67 1612.87 26.73 o -11 2 1 1627.94 1476.44 16.25 o -10 2 1 3727.82 3764.19 56.79 o -9 2 1 8224.54 8582.89 103.61 o -8 2 1 900.06 814.44 16.88 o -7 2 1 1491.24 1580.50 21.26 o -6 2 1 1167.52 1153.05 19.57 o -5 2 1 406.63 415.42 7.00 o -4 2 1 4134.83 4226.90 64.11 o -3 2 1 6207.85 6141.78 74.88 o -2 2 1 1750.12 1684.75 20.49 o -1 2 1 43693.27 42367.36 424.39 o 0 2 1 4437.01 4253.43 33.24 o 1 2 1 83.89 70.46 1.74 o 2 2 1 4797.48 4770.54 48.53 o 3 2 1 3.01 3.63 1.25 o 4 2 1 203.26 203.21 3.80 o 5 2 1 2890.11 2887.01 63.79 o 6 2 1 3379.03 3268.47 103.18 o 7 2 1 4246.99 4398.17 100.44 o 8 2 1 5318.80 5244.39 133.30 o 9 2 1 3723.55 3579.63 79.77 o 10 2 1 1540.96 1500.50 36.71 o 11 2 1 691.30 669.19 19.23 o 12 2 1 125.71 115.20 7.18 o 13 2 1 678.44 641.65 25.26 o 14 2 1 375.54 379.43 11.93 o 15 2 1 441.65 462.68 14.57 o 16 2 1 872.24 823.98 23.94 o 17 2 1 716.78 673.78 17.51 o 18 2 1 1062.33 1103.81 23.90 o 19 2 1 456.71 452.49 17.88 o 20 2 1 14.71 9.97 10.58 o 21 2 1 12.10 7.79 13.49 o -21 3 1 422.32 427.85 19.43 o -20 3 1 6.06 -1.93 9.97 o -19 3 1 204.00 217.88 12.25 o -18 3 1 231.75 230.37 12.15 o -17 3 1 54.49 60.99 9.46 o -16 3 1 709.72 672.43 15.75 o -15 3 1 241.17 266.41 12.16 o -14 3 1 1790.66 1774.55 20.31 o -13 3 1 3201.24 3089.66 50.99 o -12 3 1 384.94 370.63 11.54 o -11 3 1 2102.74 2020.43 38.92 o -10 3 1 0.30 11.78 5.80 o -9 3 1 4950.27 4825.06 110.15 o -8 3 1 1242.04 1178.81 17.51 o -7 3 1 2237.22 2116.01 28.83 o -6 3 1 5338.74 5395.18 83.00 o -5 3 1 1.97 31.60 3.25 o -4 3 1 6872.86 6648.85 42.66 o -3 3 1 399.98 358.19 5.22 o -2 3 1 352.60 325.40 4.74 o -1 3 1 66.01 94.97 2.14 o 0 3 1 1908.96 1923.26 14.94 o 1 3 1 1451.55 1319.72 17.61 o 2 3 1 659.37 644.06 12.07 o 3 3 1 4669.53 4582.93 73.60 o 4 3 1 5393.88 5301.78 82.72 o 5 3 1 2065.54 2000.41 37.54 o 6 3 1 5444.88 5267.39 135.96 o 7 3 1 985.88 963.70 15.77 o 8 3 1 3219.05 3253.07 61.05 o 9 3 1 1841.04 1814.37 35.10 o 10 3 1 1563.83 1557.51 36.22 o 11 3 1 3843.37 3738.26 73.66 o 12 3 1 59.66 68.87 6.90 o 13 3 1 1099.77 1085.15 19.11 o 14 3 1 81.56 77.15 8.04 o 15 3 1 298.54 295.06 11.90 o 16 3 1 742.67 722.83 22.59 o 17 3 1 3.49 -5.64 9.29 o 18 3 1 519.47 567.92 18.04 o 19 3 1 156.87 172.44 12.70 o 20 3 1 211.55 222.58 14.56 o -20 4 1 340.72 295.94 15.10 o -19 4 1 1349.67 1367.14 22.22 o -18 4 1 885.11 824.15 18.33 o -17 4 1 348.09 323.13 14.03 o -16 4 1 315.48 315.93 13.27 o -15 4 1 420.64 412.69 17.13 o -14 4 1 498.07 470.50 14.46 o -13 4 1 371.29 359.94 12.21 o -12 4 1 585.71 590.74 15.49 o -11 4 1 4436.48 4218.52 77.46 o -10 4 1 1599.86 1551.38 31.99 o -9 4 1 6657.00 6603.97 78.30 o -8 4 1 5227.90 5147.03 80.85 o -7 4 1 275.29 257.67 7.95 o -6 4 1 869.21 745.57 17.35 o -5 4 1 746.52 804.31 8.69 o -4 4 1 3256.96 3153.41 28.10 o -3 4 1 1448.11 1389.01 12.07 o -2 4 1 3690.31 3463.44 45.74 o -1 4 1 11721.64 11354.88 109.19 o 0 4 1 2782.46 2699.76 34.66 o 1 4 1 6428.90 6208.51 84.54 o 2 4 1 7938.28 8060.59 119.28 o 3 4 1 378.10 401.18 6.94 o 4 4 1 377.60 419.64 9.42 o 5 4 1 1997.03 1950.71 34.53 o 6 4 1 6054.19 6055.40 92.07 o 7 4 1 1201.04 1155.49 23.21 o 8 4 1 7908.73 7844.52 169.56 o 9 4 1 5834.25 5705.51 99.21 o 10 4 1 745.97 698.45 12.08 o 11 4 1 6241.56 6229.31 150.62 o 12 4 1 363.64 335.64 10.98 o 13 4 1 1180.93 1119.77 19.91 o 14 4 1 5.78 -1.77 7.24 o 15 4 1 2049.21 2002.49 44.12 o 16 4 1 2148.25 2073.89 55.15 o 17 4 1 663.10 639.43 24.03 o 18 4 1 1691.60 1655.33 25.35 o 19 4 1 734.64 745.56 20.54 o 20 4 1 95.12 88.42 14.17 o -20 5 1 6.51 4.30 11.19 o -19 5 1 594.42 591.82 18.25 o -18 5 1 196.06 183.58 12.50 o -17 5 1 79.97 72.37 10.09 o -16 5 1 46.49 44.84 9.54 o -15 5 1 2352.19 2299.95 54.88 o -14 5 1 326.21 312.24 14.71 o -13 5 1 153.41 146.89 8.94 o -12 5 1 2619.18 2512.39 62.65 o -11 5 1 847.34 804.23 22.73 o -10 5 1 123.01 133.70 11.29 o -9 5 1 907.92 900.48 20.80 o -8 5 1 3095.96 2966.59 50.19 o -7 5 1 234.43 245.61 19.84 o -6 5 1 618.49 652.54 10.73 o -5 5 1 8234.23 7948.45 85.66 o -4 5 1 142.60 136.82 4.95 o -3 5 1 336.29 361.59 7.32 o -2 5 1 5600.85 5446.83 52.46 o -1 5 1 4694.82 4559.13 52.23 o 0 5 1 50.10 44.12 2.21 o 1 5 1 204.76 171.03 4.59 o 2 5 1 12289.17 12227.25 128.34 o 3 5 1 531.80 561.72 5.93 o 4 5 1 990.19 1066.45 17.21 o 5 5 1 6920.76 6548.40 122.95 o 6 5 1 1395.34 1378.90 26.99 o 7 5 1 7.06 9.50 4.22 o 8 5 1 1815.12 1798.22 34.25 o 9 5 1 3812.97 3793.93 63.96 o 10 5 1 171.04 174.74 8.34 o 11 5 1 124.59 131.00 6.90 o 12 5 1 302.87 286.83 10.05 o 13 5 1 4.32 -0.49 6.40 o 14 5 1 23.85 24.11 7.94 o 15 5 1 543.67 569.05 15.22 o 16 5 1 237.86 239.99 12.60 o 17 5 1 18.75 8.08 10.61 o 18 5 1 228.97 217.63 14.13 o 19 5 1 807.42 871.75 24.98 o -19 6 1 263.96 253.02 14.22 o -18 6 1 236.11 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