#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211443.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_2211443_Fobs loop_ _publ_author_name 'Wang, Jian-Hui' 'Zhang, Li-Gai' 'Shao, Ming-Bo' 'Wu, Bin' 'Lin, Shi-Xian' _publ_section_title ; 1,2-Bis(4-ferrocenylphenyl)ethene ; _journal_coeditor_code HG2127 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3390 _journal_page_last m3391 _journal_volume 62 _journal_year 2006 _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 104.880 _cell_angle_gamma 90.000 _cell_length_a 12.4521 _cell_length_b 8.1688 _cell_length_c 12.5419 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8106 _[local]_cod_data_source_file hg2127Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _R60911e' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.94 _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 0 670.24 383.22 23.20 o 2 0 0 6395.10 5522.71 113.31 o 3 0 0 7064.74 6243.53 158.48 o 4 0 0 1047.02 1048.70 24.55 o 5 0 0 1490.46 1405.86 24.40 o 6 0 0 9491.56 10233.23 202.74 o 7 0 0 3374.34 3979.62 64.24 o 8 0 0 3784.06 4531.34 303.20 o 9 0 0 1004.36 1080.11 61.66 o 10 0 0 113.68 99.48 21.87 o 11 0 0 990.25 1032.11 110.91 o 12 0 0 855.90 852.22 120.23 o 13 0 0 241.46 143.14 36.39 o 14 0 0 860.96 615.17 76.65 o 1 1 0 10239.27 10279.39 71.80 o 2 1 0 12791.28 12541.67 95.36 o 3 1 0 1141.09 1165.90 17.84 o 4 1 0 4191.80 3982.41 42.68 o 5 1 0 956.09 872.76 12.11 o 6 1 0 240.13 248.29 10.08 o 7 1 0 1896.43 2039.12 44.80 o 8 1 0 1651.45 1912.36 39.31 o 9 1 0 10.64 14.01 9.13 o 10 1 0 486.77 511.42 31.11 o 11 1 0 109.23 63.08 13.73 o 12 1 0 359.25 339.53 33.86 o 13 1 0 780.68 668.53 62.14 o 14 1 0 80.72 76.65 15.79 o 0 2 0 628.81 695.25 17.46 o 1 2 0 9836.42 9506.61 69.32 o 2 2 0 292.71 290.22 7.36 o 3 2 0 26.00 15.07 4.23 o 4 2 0 36.20 26.14 4.57 o 5 2 0 693.28 719.77 12.62 o 6 2 0 895.31 868.84 26.16 o 7 2 0 13.60 11.93 4.00 o 8 2 0 13.81 19.11 7.87 o 9 2 0 265.65 269.40 45.91 o 10 2 0 10.08 13.18 9.39 o 11 2 0 63.21 43.72 8.47 o 12 2 0 37.34 51.92 10.75 o 13 2 0 1.05 10.91 17.38 o 14 2 0 113.31 83.95 21.70 o 1 3 0 28.67 27.98 2.82 o 2 3 0 769.14 689.65 9.78 o 3 3 0 159.36 155.04 9.49 o 4 3 0 5.33 6.76 3.87 o 5 3 0 109.48 85.20 7.45 o 6 3 0 145.73 211.17 21.09 o 7 3 0 400.85 451.69 37.19 o 8 3 0 51.56 39.29 16.50 o 9 3 0 60.15 25.84 21.82 o 10 3 0 12.95 21.90 14.41 o 11 3 0 78.37 63.58 10.68 o 12 3 0 86.81 65.53 14.94 o 13 3 0 37.74 40.63 13.39 o 14 3 0 44.30 29.61 11.54 o 0 4 0 499.64 478.56 14.75 o 1 4 0 138.44 120.99 6.99 o 2 4 0 507.48 513.45 8.39 o 3 4 0 70.10 62.49 6.06 o 4 4 0 22.86 24.26 4.53 o 5 4 0 38.62 21.40 8.02 o 6 4 0 118.12 134.59 18.45 o 7 4 0 5.43 4.14 16.31 o 8 4 0 129.46 136.41 20.15 o 9 4 0 79.42 79.22 11.55 o 10 4 0 31.49 26.25 6.86 o 11 4 0 7.82 27.59 7.87 o 12 4 0 22.40 29.72 12.53 o 13 4 0 0.67 22.93 12.70 o 1 5 0 626.26 579.11 12.17 o 2 5 0 570.68 595.23 9.30 o 3 5 0 0.75 4.03 5.08 o 4 5 0 2298.85 2556.13 48.88 o 5 5 0 264.92 283.68 20.65 o 6 5 0 232.86 215.42 31.88 o 7 5 0 862.61 1040.96 39.76 o 8 5 0 231.30 202.02 24.00 o 9 5 0 160.41 143.15 22.70 o 10 5 0 440.79 433.79 60.28 o 11 5 0 200.01 194.56 38.57 o 12 5 0 22.70 67.40 13.57 o 0 6 0 805.47 692.11 33.46 o 1 6 0 286.33 292.48 24.69 o 2 6 0 805.00 816.41 27.71 o 3 6 0 218.94 223.29 23.27 o 4 6 0 131.45 103.72 14.99 o 5 6 0 173.31 127.05 24.99 o 6 6 0 1344.87 1599.38 117.49 o 7 6 0 19.29 6.52 6.71 o 8 6 0 501.54 510.38 47.44 o 9 6 0 724.36 958.60 71.22 o 10 6 0 20.49 23.59 8.33 o 11 6 0 83.05 59.77 16.92 o 1 7 0 121.84 114.55 19.43 o 2 7 0 1390.90 1437.84 57.98 o 3 7 0 177.92 136.55 19.22 o 4 7 0 343.55 337.10 27.23 o 5 7 0 494.13 576.12 45.24 o 6 7 0 140.15 120.37 19.95 o 7 7 0 326.61 376.80 46.23 o 8 7 0 362.92 377.23 39.33 o 9 7 0 12.17 16.96 6.32 o 10 7 0 443.52 508.34 85.74 o 0 8 0 409.64 346.90 44.92 o 1 8 0 184.75 173.67 17.32 o 2 8 0 2.53 10.79 8.86 o 3 8 0 1707.97 1939.12 112.12 o 4 8 0 63.30 58.14 13.93 o 5 8 0 516.20 562.89 54.98 o 6 8 0 185.23 226.15 42.46 o 7 8 0 15.17 6.36 11.95 o 8 8 0 73.91 61.14 18.72 o 9 8 0 156.09 112.64 20.77 o 1 9 0 906.77 915.76 87.78 o 2 9 0 1.75 12.64 7.36 o 3 9 0 36.31 15.70 12.64 o 4 9 0 172.29 131.91 24.75 o 5 9 0 81.75 83.15 19.95 o 6 9 0 66.53 54.55 20.42 o 0 10 0 95.20 54.32 30.38 o 1 10 0 13.80 18.68 23.78 o -14 1 1 38.64 47.32 15.78 o -13 1 1 73.00 62.30 10.97 o -12 1 1 284.03 368.93 40.89 o -11 1 1 551.07 538.84 53.02 o -10 1 1 18.32 20.68 6.96 o -9 1 1 179.89 163.07 18.90 o -8 1 1 495.42 534.86 18.25 o -7 1 1 657.20 731.93 23.94 o -6 1 1 2420.69 2659.73 31.72 o -5 1 1 268.80 230.75 7.58 o -4 1 1 51.29 45.04 5.76 o -3 1 1 766.72 719.58 10.27 o -2 1 1 982.99 923.65 10.26 o -1 1 1 656.98 668.33 7.75 o 0 1 1 2410.82 2252.42 28.73 o 1 1 1 9056.43 8361.95 68.69 o 2 1 1 26699.21 27508.93 454.13 o 3 1 1 50.44 42.70 5.34 o 4 1 1 279.62 234.61 14.36 o 5 1 1 130.95 97.28 11.16 o 6 1 1 304.00 286.59 13.62 o 7 1 1 779.81 766.46 17.32 o 8 1 1 201.24 196.68 22.45 o 9 1 1 1675.54 2122.83 46.08 o 10 1 1 8.11 9.67 5.33 o 11 1 1 98.77 60.49 10.29 o 12 1 1 376.02 383.51 45.12 o 13 1 1 0.71 13.65 8.42 o 14 1 1 78.04 63.96 14.22 o -14 2 1 0.80 11.11 7.30 o -13 2 1 672.06 854.61 70.94 o -12 2 1 225.37 192.79 31.08 o -11 2 1 244.48 206.88 25.25 o -10 2 1 639.35 566.72 55.18 o -9 2 1 346.86 309.64 32.78 o -8 2 1 5.87 8.44 3.46 o -7 2 1 1160.35 1198.00 23.66 o -6 2 1 7.94 18.83 10.92 o -5 2 1 42.61 70.77 13.30 o -4 2 1 781.10 687.32 16.25 o -3 2 1 3146.22 3198.35 25.13 o -2 2 1 180.46 137.89 8.73 o -1 2 1 2652.73 2501.11 23.55 o 0 2 1 378.28 422.63 9.36 o 1 2 1 7243.15 6633.35 67.64 o 2 2 1 4994.22 5116.07 48.43 o 3 2 1 885.53 836.49 15.62 o 4 2 1 416.47 354.18 10.46 o 5 2 1 2520.51 2605.36 37.08 o 6 2 1 98.76 81.18 11.18 o 7 2 1 561.74 603.22 20.36 o 8 2 1 449.46 439.40 23.51 o 9 2 1 1.16 6.73 7.33 o 10 2 1 146.87 139.07 15.99 o 11 2 1 825.62 916.20 94.61 o 12 2 1 8.51 10.23 8.05 o 13 2 1 108.14 85.95 18.59 o 14 2 1 47.40 45.80 11.95 o -14 3 1 395.89 407.65 61.30 o -13 3 1 2.05 53.02 11.49 o -12 3 1 351.66 291.75 46.22 o -11 3 1 590.81 652.67 67.95 o -10 3 1 133.34 124.25 21.22 o -9 3 1 304.59 326.06 39.28 o -8 3 1 1171.35 1296.14 47.21 o -7 3 1 74.70 64.31 9.87 o -6 3 1 491.16 420.63 24.77 o -5 3 1 3944.63 3999.19 61.67 o -4 3 1 27.20 25.74 5.66 o -3 3 1 3635.87 3475.48 37.29 o -2 3 1 1701.01 1527.29 15.81 o -1 3 1 417.27 382.19 7.30 o 0 3 1 1618.31 1353.59 10.69 o 1 3 1 719.48 575.42 8.49 o 2 3 1 145.82 189.96 8.29 o 3 3 1 7460.87 7400.68 79.18 o 4 3 1 2565.62 2374.84 34.58 o 5 3 1 51.37 39.95 5.51 o 6 3 1 983.31 897.17 30.89 o 7 3 1 1035.38 1074.08 24.49 o 8 3 1 21.61 28.80 11.11 o 9 3 1 669.05 754.64 31.14 o 10 3 1 539.29 670.68 45.73 o 11 3 1 54.07 31.07 11.12 o 12 3 1 346.59 313.35 47.73 o 13 3 1 128.67 98.12 13.43 o -13 4 1 198.95 210.20 34.46 o -12 4 1 560.42 554.72 64.89 o -11 4 1 1.49 26.67 18.41 o -10 4 1 1011.17 1274.67 68.10 o -9 4 1 1213.41 1433.43 76.09 o -8 4 1 48.59 46.54 12.08 o -7 4 1 1927.55 2074.55 65.26 o -6 4 1 1637.87 1753.60 45.53 o -5 4 1 1138.88 1228.04 30.42 o -4 4 1 4047.99 4202.61 53.65 o -3 4 1 2242.53 2285.47 24.82 o -2 4 1 1455.20 1429.37 17.56 o -1 4 1 6833.90 6792.89 66.04 o 0 4 1 835.86 797.50 10.17 o 1 4 1 1195.13 1130.50 15.05 o 2 4 1 9771.90 10202.97 112.88 o 3 4 1 419.52 364.55 9.68 o 4 4 1 1860.58 1894.79 26.61 o 5 4 1 7046.17 7158.19 162.77 o 6 4 1 323.52 297.09 20.80 o 7 4 1 1014.51 1070.26 41.36 o 8 4 1 1157.40 1350.12 52.21 o 9 4 1 49.62 49.25 11.73 o 10 4 1 702.29 849.04 64.57 o 11 4 1 462.45 482.19 55.02 o 12 4 1 46.73 38.94 9.64 o 13 4 1 217.60 152.23 31.62 o -13 5 1 14.30 20.82 9.26 o -12 5 1 14.34 21.67 11.84 o -11 5 1 770.51 1047.42 66.50 o -10 5 1 121.20 97.23 18.70 o -9 5 1 513.39 548.84 49.44 o -8 5 1 848.72 1018.61 62.57 o -7 5 1 31.85 41.88 11.51 o -6 5 1 671.74 773.25 35.40 o -5 5 1 1321.64 1416.67 54.02 o -4 5 1 90.42 90.76 9.44 o -3 5 1 851.69 867.18 24.86 o -2 5 1 1816.20 1876.59 22.80 o -1 5 1 15.56 12.64 3.07 o 0 5 1 1359.82 1382.48 19.79 o 1 5 1 2211.60 2217.82 27.92 o 2 5 1 64.75 54.63 7.38 o 3 5 1 4040.56 4329.03 68.25 o 4 5 1 790.92 829.65 18.26 o 5 5 1 26.64 11.97 4.63 o 6 5 1 1622.83 1839.12 39.83 o 7 5 1 821.89 926.99 43.65 o 8 5 1 35.24 27.99 10.72 o 9 5 1 620.64 794.08 61.79 o 10 5 1 112.47 103.72 16.34 o 11 5 1 33.61 32.36 9.25 o 12 5 1 133.57 109.00 17.71 o -12 6 1 5.65 17.95 8.09 o -11 6 1 63.75 38.89 10.94 o -10 6 1 116.17 118.57 18.73 o -9 6 1 290.22 289.96 37.27 o -8 6 1 0.42 14.48 7.15 o -7 6 1 118.89 127.28 21.81 o -6 6 1 269.21 257.87 26.93 o -5 6 1 36.85 14.21 7.33 o -4 6 1 392.92 430.45 20.08 o -3 6 1 12.85 15.83 10.57 o -2 6 1 6.94 22.33 14.63 o -1 6 1 101.01 68.90 12.01 o 0 6 1 79.68 67.20 9.73 o 1 6 1 10.38 12.94 6.83 o 2 6 1 527.53 566.07 19.66 o 3 6 1 83.80 83.91 12.75 o 4 6 1 1037.90 1146.75 45.00 o 5 6 1 0.94 6.04 9.12 o 6 6 1 251.23 256.60 27.90 o 7 6 1 40.67 28.86 15.38 o 8 6 1 178.25 164.79 29.39 o 9 6 1 47.88 30.23 6.96 o 10 6 1 80.59 62.65 15.49 o 11 6 1 79.87 65.00 29.33 o -10 7 1 13.62 17.79 12.42 o -9 7 1 0.36 6.92 9.88 o -8 7 1 23.65 30.16 10.64 o -7 7 1 145.44 124.91 19.83 o -6 7 1 116.20 97.88 15.22 o -5 7 1 26.25 11.36 6.19 o -4 7 1 437.28 434.50 23.71 o -3 7 1 0.00 8.34 4.94 o -2 7 1 8.57 19.87 8.11 o -1 7 1 162.25 175.36 16.60 o 0 7 1 23.70 13.96 9.50 o 1 7 1 180.99 186.01 20.57 o 2 7 1 0.71 -2.04 7.92 o 3 7 1 169.36 141.46 22.25 o 4 7 1 224.56 172.81 25.48 o 5 7 1 344.81 325.78 25.94 o 6 7 1 75.52 60.40 11.57 o 7 7 1 10.64 17.89 9.66 o 8 7 1 0.03 12.44 9.32 o 9 7 1 12.18 14.36 11.40 o 10 7 1 3.61 15.14 9.46 o -9 8 1 170.37 133.54 19.21 o -8 8 1 22.57 14.81 12.96 o -7 8 1 32.28 34.27 13.27 o -6 8 1 2.19 9.66 10.03 o -5 8 1 44.90 56.33 10.92 o -4 8 1 538.73 535.56 49.57 o -3 8 1 163.53 132.90 19.07 o -2 8 1 9.29 19.24 6.95 o -1 8 1 613.62 667.39 43.06 o 0 8 1 9.09 10.70 4.62 o 1 8 1 35.62 21.52 7.74 o 2 8 1 372.01 362.12 42.21 o 3 8 1 576.44 578.75 52.21 o 4 8 1 201.57 157.20 26.67 o 5 8 1 45.86 53.40 17.07 o 6 8 1 47.88 38.85 11.67 o 7 8 1 110.87 83.10 20.63 o 8 8 1 4.61 40.00 15.18 o -6 9 1 85.64 115.44 29.44 o -5 9 1 477.89 491.50 116.74 o -4 9 1 55.13 54.06 22.74 o -3 9 1 463.03 369.99 96.25 o -2 9 1 477.88 398.27 113.01 o -1 9 1 8.48 12.54 5.92 o 0 9 1 1.69 15.21 12.87 o 1 9 1 336.94 343.00 43.45 o 2 9 1 14.46 20.37 13.99 o 3 9 1 392.33 416.69 38.02 o 4 9 1 506.81 618.59 48.91 o 5 9 1 12.32 8.87 21.27 o 6 9 1 96.94 74.93 15.75 o -1 10 1 16.25 27.99 22.60 o 0 10 1 219.37 93.26 63.69 o 1 10 1 203.65 165.94 35.16 o -15 0 2 29.87 42.16 18.24 o -14 0 2 514.47 691.21 111.89 o -13 0 2 392.05 398.30 61.65 o -12 0 2 0.94 4.35 9.75 o -11 0 2 488.87 420.61 43.91 o -10 0 2 181.27 171.54 28.31 o -9 0 2 464.91 498.32 38.41 o -8 0 2 5147.11 5781.89 93.69 o -7 0 2 4160.23 4280.13 80.29 o -6 0 2 351.72 337.15 33.98 o -5 0 2 9698.23 9602.62 124.61 o -4 0 2 2363.32 2144.00 26.61 o -3 0 2 4524.51 4479.15 90.12 o -2 0 2 36457.95 39351.41 1227.21 o -1 0 2 5185.17 4833.81 55.94 o 0 0 2 2645.97 2373.54 30.69 o 1 0 2 15690.00 15373.93 288.83 o 2 0 2 5399.33 5055.46 60.88 o 3 0 2 4406.00 4284.28 50.30 o 4 0 2 5422.09 5122.97 69.06 o 5 0 2 601.98 591.68 40.51 o 6 0 2 4615.21 4647.44 105.53 o 7 0 2 4060.40 4194.55 79.46 o 8 0 2 567.33 606.26 40.90 o 9 0 2 1606.29 1725.84 85.37 o 10 0 2 1612.00 1641.23 198.95 o 11 0 2 149.52 133.55 20.00 o 12 0 2 802.53 837.54 92.14 o 13 0 2 394.01 358.08 68.65 o 14 0 2 0.78 36.92 22.97 o -15 1 2 318.07 282.53 47.23 o -14 1 2 131.66 93.99 15.97 o -13 1 2 4.69 1.39 9.25 o -12 1 2 348.43 348.07 33.37 o -11 1 2 2.19 14.13 6.87 o -10 1 2 565.93 613.90 32.81 o -9 1 2 1126.18 1306.99 36.53 o -8 1 2 151.57 169.94 16.14 o -7 1 2 2051.94 2186.44 41.10 o -6 1 2 5700.98 6068.07 76.99 o -5 1 2 232.58 214.66 9.84 o -4 1 2 731.17 647.30 11.29 o -3 1 2 5812.62 5627.73 45.26 o -2 1 2 100.77 123.50 9.89 o -1 1 2 10492.29 9945.31 83.66 o 0 1 2 17365.02 17266.33 222.92 o 1 1 2 245.08 263.16 12.60 o 2 1 2 495.87 443.76 7.62 o 3 1 2 82.37 85.69 7.78 o 4 1 2 560.93 581.54 9.66 o 5 1 2 4954.12 5183.88 79.70 o 6 1 2 2419.24 2562.31 52.00 o 7 1 2 61.19 44.79 13.25 o 8 1 2 2121.23 2313.10 52.10 o 9 1 2 337.27 343.06 28.28 o 10 1 2 135.60 113.16 15.68 o 11 1 2 587.71 601.73 49.92 o 12 1 2 366.85 311.50 42.71 o 13 1 2 80.89 40.64 9.87 o 14 1 2 225.71 158.00 29.91 o -14 2 2 122.19 178.24 39.09 o -13 2 2 287.63 239.49 31.67 o -12 2 2 13.42 28.09 12.67 o -11 2 2 62.20 46.50 10.49 o -10 2 2 55.19 32.20 10.14 o -9 2 2 148.91 58.45 41.18 o -8 2 2 1653.58 1753.87 41.16 o -7 2 2 1216.55 1287.71 31.48 o -6 2 2 10.62 34.57 9.59 o -5 2 2 315.03 264.68 22.13 o -4 2 2 2215.92 2420.85 26.00 o -3 2 2 438.38 417.01 6.21 o -2 2 2 2433.24 2288.35 17.26 o -1 2 2 1108.21 1084.94 10.47 o 0 2 2 951.23 939.44 8.72 o 1 2 2 101.56 98.43 7.70 o 2 2 2 766.65 718.90 10.27 o 3 2 2 1059.26 1155.84 15.61 o 4 2 2 2788.59 2829.50 43.14 o 5 2 2 338.59 384.87 16.97 o 6 2 2 775.11 778.12 20.59 o 7 2 2 292.56 302.38 24.04 o 8 2 2 38.02 38.91 10.14 o 9 2 2 52.40 27.99 12.09 o 10 2 2 244.05 214.59 24.01 o 11 2 2 70.85 66.58 12.86 o 12 2 2 299.78 238.03 35.18 o 13 2 2 245.00 219.90 33.17 o -14 3 2 52.27 29.51 12.15 o -13 3 2 13.25 30.82 15.03 o -12 3 2 0.32 13.08 7.41 o -11 3 2 60.01 37.71 12.83 o -10 3 2 413.84 553.51 45.98 o -9 3 2 244.61 247.27 30.81 o -8 3 2 0.08 15.89 11.80 o -7 3 2 211.65 203.61 26.82 o -6 3 2 459.21 503.24 32.48 o -5 3 2 443.49 569.83 22.56 o -4 3 2 1446.92 1580.99 20.83 o -3 3 2 116.64 140.26 8.53 o -2 3 2 79.47 98.68 5.12 o -1 3 2 100.70 87.84 6.12 o 0 3 2 140.74 108.01 6.52 o 1 3 2 567.23 563.78 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