#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/60/2216080.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_2216080_Fobs loop_ _publ_author_name 'Nagahora, Noriyoshi' 'Yuasa, Akihiro' 'Sasamori, Takahiro' 'Tokitoh, Norihiro' _publ_section_title ; trans-1,2-Diferrocenyl-1,2-difluoroethene ; _journal_coeditor_code OM2164 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2702 _journal_volume 63 _journal_year 2007 _space_group_IT_number 86 _symmetry_space_group_name_Hall '-P 4bc' _symmetry_space_group_name_H-M 'P 42/n :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.9685 _cell_length_b 16.9685 _cell_length_c 5.8668 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file om2164Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _060608b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.46 _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' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, x, -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 2 2 0 37986.76 40107.83 112.85 o -1 3 0 7200.11 7283.55 38.45 o 1 3 0 20156.95 21243.19 99.48 o 3 3 0 13036.62 13707.25 81.07 o -2 4 0 845.36 1024.66 17.50 o 0 4 0 38806.75 39595.98 129.96 o 2 4 0 45433.80 46606.07 277.42 o 4 4 0 7451.96 7192.30 52.13 o -3 5 0 1012.51 901.52 19.86 o -1 5 0 1907.88 1819.75 56.35 o 1 5 0 6568.50 6892.10 55.45 o 3 5 0 215.11 335.53 21.43 o 5 5 0 66.29 48.48 19.27 o -4 6 0 10300.89 10179.06 99.73 o -2 6 0 1335.07 1407.50 22.83 o 0 6 0 3739.23 3380.45 30.64 o 2 6 0 2105.78 2150.83 31.81 o 4 6 0 1209.65 1242.43 35.21 o 6 6 0 2.69 24.24 15.11 o -5 7 0 10441.43 10076.21 115.45 o -3 7 0 10.25 13.89 11.74 o -1 7 0 8211.80 8271.68 104.26 o 1 7 0 14474.12 14318.57 132.98 o 3 7 0 1622.96 1552.79 34.23 o 5 7 0 24735.50 24402.76 235.38 o 7 7 0 683.05 768.47 19.87 o -6 8 0 3407.75 3258.99 45.49 o -4 8 0 4963.54 4871.58 74.76 o -2 8 0 7072.75 6985.89 80.67 o 0 8 0 8141.45 8019.91 88.62 o 2 8 0 673.20 654.57 21.13 o 4 8 0 2744.53 2773.65 57.24 o 6 8 0 1207.25 1203.01 48.99 o 8 8 0 535.45 568.25 23.03 o -7 9 0 20020.75 20625.09 253.25 o -5 9 0 41.05 67.20 20.48 o -3 9 0 13460.88 13821.56 129.42 o -1 9 0 8314.97 8505.96 103.46 o 1 9 0 1336.51 1435.61 32.26 o 3 9 0 11419.74 11413.96 111.89 o 5 9 0 10554.66 11468.28 157.69 o 7 9 0 10319.65 10129.06 213.11 o 9 9 0 443.64 445.18 19.83 o -8 10 0 1949.53 1862.95 41.17 o -6 10 0 166.72 137.53 16.62 o -4 10 0 13431.01 13282.01 148.43 o -2 10 0 721.17 754.29 41.02 o 0 10 0 12229.32 12147.00 243.69 o 2 10 0 16.49 32.50 13.24 o 4 10 0 3811.89 3874.55 44.36 o 6 10 0 1664.67 1635.18 59.47 o 8 10 0 693.77 649.14 60.45 o 10 10 0 1787.64 1824.95 75.51 o -9 11 0 969.74 920.11 41.51 o -7 11 0 3960.70 4005.57 88.23 o -5 11 0 3340.92 3216.27 54.07 o -3 11 0 24.21 76.52 24.51 o -1 11 0 2631.26 2684.51 57.77 o 1 11 0 16381.16 16855.90 216.58 o 3 11 0 909.36 945.97 46.18 o 5 11 0 20977.76 21423.34 292.60 o 7 11 0 1268.83 1147.25 57.64 o 9 11 0 12581.77 13064.01 288.96 o 11 11 0 3038.98 2890.26 92.46 o -10 12 0 1569.55 1499.88 75.49 o -8 12 0 4415.51 4420.10 90.06 o -6 12 0 3911.15 3791.10 95.84 o -4 12 0 141.57 157.65 24.59 o -2 12 0 9324.45 9097.11 120.46 o 0 12 0 1181.50 1159.53 41.79 o 2 12 0 5102.33 5078.22 67.20 o 4 12 0 933.05 904.59 21.78 o 6 12 0 812.16 762.29 59.27 o 8 12 0 4035.83 4125.09 138.35 o 10 12 0 4.02 14.14 30.90 o 12 12 0 4418.90 4739.96 189.21 o -11 13 0 521.43 471.41 61.40 o -9 13 0 391.52 355.26 27.20 o -7 13 0 3126.02 3020.35 62.16 o -5 13 0 1403.34 1375.12 50.29 o -3 13 0 633.98 713.02 42.11 o -1 13 0 486.80 501.77 39.94 o 1 13 0 114.07 151.97 20.39 o 3 13 0 1927.87 1851.95 40.99 o 5 13 0 3141.99 3229.10 93.47 o 7 13 0 833.75 865.50 53.08 o 9 13 0 29.63 51.00 19.16 o 11 13 0 344.06 386.93 43.99 o 13 13 0 366.92 348.22 49.86 o -12 14 0 111.03 101.48 56.25 o -10 14 0 3655.13 3530.13 114.03 o -8 14 0 1352.42 1293.59 47.28 o -6 14 0 99.81 88.39 18.41 o -4 14 0 2888.38 2697.38 71.58 o -2 14 0 0.73 58.64 19.13 o 0 14 0 2919.64 2809.37 68.21 o 2 14 0 326.17 319.94 22.38 o 4 14 0 827.10 973.91 68.40 o 6 14 0 2657.67 2799.10 87.20 o 8 14 0 531.69 538.26 49.53 o 10 14 0 5659.71 6413.21 169.96 o 12 14 0 63.18 49.25 23.54 o 14 14 0 1860.19 1838.47 92.87 o -13 15 0 42.14 65.00 27.29 o -11 15 0 3929.47 3807.24 144.31 o -9 15 0 16.70 34.81 39.79 o -7 15 0 3212.69 3298.89 82.32 o -5 15 0 670.91 755.46 41.76 o -3 15 0 56.73 43.09 14.83 o -1 15 0 1853.97 1833.96 53.50 o 1 15 0 2024.54 1936.94 55.27 o 3 15 0 122.09 118.21 23.36 o 5 15 0 6457.33 6616.79 127.38 o 7 15 0 48.32 125.76 32.99 o 9 15 0 2621.86 2813.00 101.91 o 11 15 0 867.62 942.34 67.03 o 13 15 0 180.84 114.95 26.27 o -12 16 0 1485.95 1481.37 79.41 o -10 16 0 1672.33 1581.29 98.59 o -8 16 0 1493.30 1392.58 109.76 o -6 16 0 11064.98 11911.01 168.57 o -4 16 0 47.25 28.17 23.97 o -2 16 0 4433.71 4336.41 101.41 o 0 16 0 638.69 607.76 38.73 o 2 16 0 5433.31 5480.96 108.77 o 4 16 0 1190.07 1204.64 72.13 o 6 16 0 20.40 42.70 56.61 o 8 16 0 4524.63 4951.02 150.51 o 10 16 0 19.36 111.97 56.46 o 12 16 0 3283.33 3778.78 238.96 o -9 17 0 3604.94 3488.89 118.79 o -7 17 0 4.52 53.42 20.76 o -5 17 0 197.10 170.18 32.80 o -3 17 0 4410.45 4619.64 111.93 o -1 17 0 1916.30 1974.86 67.98 o 1 17 0 6618.39 6781.27 174.52 o 3 17 0 776.47 840.23 65.84 o 5 17 0 4765.39 4920.75 132.91 o 7 17 0 5.40 29.62 21.38 o 9 17 0 1597.04 1686.08 81.53 o -8 18 0 2426.26 2207.86 131.59 o -6 18 0 878.82 897.53 60.50 o -4 18 0 1419.92 1344.88 59.71 o -2 18 0 1777.60 1880.00 73.89 o 0 18 0 1646.60 1621.25 81.62 o 2 18 0 50.82 102.90 31.14 o 4 18 0 191.10 118.01 30.86 o 6 18 0 1609.97 1454.14 75.73 o 8 18 0 16.58 -9.75 43.55 o -5 19 0 285.54 271.13 40.32 o -3 19 0 918.10 959.32 51.31 o -1 19 0 2015.37 2037.97 83.06 o 1 19 0 174.04 167.98 39.39 o 3 19 0 3764.67 3714.59 117.32 o 5 19 0 504.60 529.12 58.56 o -2 20 0 2109.04 2215.68 80.26 o 0 20 0 568.51 525.43 55.16 o 2 20 0 899.58 1008.91 65.55 o 0 1 1 16.11 -1.62 4.21 o 1 1 1 8334.08 8254.72 34.06 o -1 2 1 1644.34 1532.24 10.56 o 0 2 1 82630.99 82321.11 459.72 o 1 2 1 1.15 -4.27 5.14 o 2 2 1 5227.76 5301.19 22.11 o -2 3 1 2343.59 2554.80 27.28 o -1 3 1 354.59 465.56 11.33 o 0 3 1 2326.37 2292.77 16.85 o 1 3 1 2060.49 2158.36 16.81 o 2 3 1 751.86 877.90 12.42 o 3 3 1 852.41 951.21 23.79 o -3 4 1 4788.29 4725.60 27.12 o -2 4 1 9403.01 9630.60 58.11 o -1 4 1 2603.20 2584.57 20.71 o 0 4 1 41.35 54.24 8.47 o 1 4 1 305.21 352.10 12.38 o 2 4 1 2983.91 3002.05 31.93 o 3 4 1 4889.99 4880.23 24.93 o 4 4 1 1083.44 1040.66 13.89 o -4 5 1 3.70 -4.68 8.59 o -3 5 1 168.74 135.38 9.24 o -2 5 1 1035.62 1080.83 14.75 o -1 5 1 4341.53 4192.50 29.58 o 0 5 1 1914.68 1922.76 19.18 o 1 5 1 6586.35 6604.00 45.62 o 2 5 1 880.70 940.65 14.96 o 3 5 1 2207.79 2165.52 15.97 o 4 5 1 3520.48 3579.41 29.60 o 5 5 1 10415.46 10579.22 84.33 o -5 6 1 1806.55 1852.03 23.62 o -4 6 1 3862.19 3755.09 34.29 o -3 6 1 1989.65 1870.77 21.82 o -2 6 1 5469.69 5486.30 39.50 o -1 6 1 523.17 468.67 12.53 o 0 6 1 5082.55 4899.90 32.55 o 1 6 1 375.30 360.51 13.74 o 2 6 1 311.00 284.70 12.06 o 3 6 1 3032.30 3068.50 28.35 o 4 6 1 2415.16 2386.02 29.80 o 5 6 1 3309.08 3436.96 32.64 o 6 6 1 1845.51 1736.76 20.08 o -6 7 1 768.56 788.98 15.96 o -5 7 1 1722.03 1761.03 22.98 o -4 7 1 1361.07 1405.53 21.88 o -3 7 1 9337.01 9442.49 71.66 o -2 7 1 357.08 335.80 12.16 o -1 7 1 8927.94 8879.59 65.62 o 0 7 1 1145.87 1163.54 21.42 o 1 7 1 1689.81 1652.48 23.42 o 2 7 1 571.44 597.51 15.54 o 3 7 1 13572.21 13414.22 94.31 o 4 7 1 648.98 676.27 19.03 o 5 7 1 5611.06 6241.81 60.79 o 6 7 1 0.20 19.67 7.84 o 7 7 1 19492.84 19206.88 190.50 o -7 8 1 1868.43 1780.27 26.51 o -6 8 1 153.10 150.54 13.41 o -5 8 1 1730.32 1735.64 28.71 o -4 8 1 12187.08 12280.12 78.42 o -3 8 1 3512.68 3436.39 32.93 o -2 8 1 4091.40 4093.63 41.16 o -1 8 1 2761.14 2800.40 31.72 o 0 8 1 10622.18 10920.53 85.00 o 1 8 1 3230.38 3183.30 35.69 o 2 8 1 849.73 848.50 15.61 o 3 8 1 9.91 19.35 11.98 o 4 8 1 2933.45 2895.66 37.87 o 5 8 1 2209.58 2190.75 33.76 o 6 8 1 270.03 248.26 16.33 o 7 8 1 2101.16 2213.86 34.64 o 8 8 1 3441.52 3322.01 44.10 o -8 9 1 323.26 311.46 12.97 o -7 9 1 10.71 28.17 19.42 o -6 9 1 52.35 81.25 18.89 o -5 9 1 10647.72 10799.00 81.23 o -4 9 1 145.76 154.69 12.74 o -3 9 1 1511.79 1406.59 27.72 o -2 9 1 72.66 77.68 11.80 o -1 9 1 4621.80 4692.26 46.51 o 0 9 1 657.10 629.00 19.38 o 1 9 1 16609.13 16913.04 113.01 o 2 9 1 18.06 13.41 13.75 o 3 9 1 433.42 426.88 12.28 o 4 9 1 5.12 37.61 10.12 o 5 9 1 21694.05 22309.20 155.95 o 6 9 1 0.99 48.15 19.30 o 7 9 1 237.69 257.99 19.04 o 8 9 1 1061.31 1103.81 28.87 o 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105.20 10.23 o 3 11 1 8021.17 8106.51 68.51 o 4 11 1 73.32 66.04 16.12 o 5 11 1 474.30 474.59 21.51 o 6 11 1 108.80 116.60 16.15 o 7 11 1 5948.15 5987.85 75.82 o 8 11 1 111.19 102.95 16.56 o 9 11 1 1880.52 1823.26 42.00 o 10 11 1 1237.48 1214.85 34.94 o 11 11 1 2560.62 2566.27 53.43 o -11 12 1 40.04 60.03 14.10 o -10 12 1 1723.13 1843.38 47.72 o -9 12 1 42.43 56.95 19.22 o -8 12 1 1269.93 1263.39 31.72 o -7 12 1 1756.51 1778.02 38.67 o -6 12 1 100.38 82.74 14.84 o -5 12 1 248.92 291.71 19.89 o -4 12 1 5856.60 5754.05 76.31 o -3 12 1 791.58 761.36 27.54 o -2 12 1 0.29 40.20 18.13 o -1 12 1 642.01 632.69 25.68 o 0 12 1 7133.69 7180.52 67.72 o 1 12 1 2785.54 2906.91 59.65 o 2 12 1 776.71 814.73 20.70 o 3 12 1 461.62 449.67 15.54 o 4 12 1 4126.05 4089.97 58.52 o 5 12 1 542.01 551.77 22.39 o 6 12 1 4566.26 4579.03 57.66 o 7 12 1 50.96 59.29 9.33 o 8 12 1 1378.83 1297.38 33.01 o 9 12 1 1095.65 1028.78 30.38 o 10 12 1 2307.28 2469.37 62.29 o 11 12 1 21.44 23.70 18.31 o 12 12 1 558.72 626.19 37.52 o -12 13 1 9.06 63.97 16.38 o -11 13 1 1563.20 1559.17 57.21 o -10 13 1 491.58 478.79 35.65 o -9 13 1 269.30 266.58 23.22 o -8 13 1 106.41 79.13 10.22 o -7 13 1 1693.91 1637.36 39.23 o -6 13 1 547.22 543.55 27.47 o -5 13 1 690.59 688.28 32.95 o -4 13 1 36.30 54.38 23.58 o -3 13 1 22.53 38.75 11.20 o -2 13 1 30.13 47.18 15.48 o -1 13 1 25.19 26.72 20.89 o 0 13 1 421.41 412.37 21.03 o 1 13 1 2152.32 2181.34 37.43 o 2 13 1 481.01 452.48 17.31 o 3 13 1 198.20 176.15 11.06 o 4 13 1 765.17 731.69 25.26 o 5 13 1 1590.91 1601.00 35.16 o 6 13 1 36.43 34.64 8.78 o 7 13 1 8.30 23.42 20.62 o 8 13 1 535.49 463.07 35.52 o 9 13 1 2959.43 3087.87 69.64 o 10 13 1 173.31 160.29 21.96 o 11 13 1 639.11 617.77 40.09 o 12 13 1 107.71 89.95 17.40 o 13 13 1 51.03 84.51 14.70 o -13 14 1 41.42 15.33 21.39 o -12 14 1 2625.20 2660.84 79.43 o -11 14 1 155.34 166.36 22.19 o -10 14 1 1137.80 1088.95 49.74 o -9 14 1 86.29 93.97 15.36 o -8 14 1 2701.66 2534.95 62.77 o -7 14 1 129.51 101.77 13.32 o -6 14 1 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