#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180894 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103437.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_2103437_Fobs loop_ _publ_author_name 'Zakaria, Choudhury M.' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _publ_section_title ; Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 786 _journal_page_last 802 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.878 _cell_angle_beta 92.096 _cell_angle_gamma 102.998 _cell_length_a 6.9500 _cell_length_b 10.7645 _cell_length_c 12.5260 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file na0136IVsup5.hkl _cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' 05 k0119 Fc:bipy 3-22181' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.60 _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, -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 1 0 0 2066.86 1884.90 78.40 o 2 0 0 3.01 1.96 1.96 o 3 0 0 1824.60 1799.97 78.40 o 4 0 0 0.29 0.00 3.27 o 5 0 0 899.69 959.77 26.79 o 6 0 0 174.34 169.22 11.76 o 7 0 0 46.46 30.05 9.80 o 8 0 0 44.39 64.68 11.11 o -8 1 0 39.26 24.83 10.45 o -7 1 0 398.67 390.70 21.56 o -6 1 0 53.94 46.39 7.19 o -5 1 0 828.19 838.24 30.05 o -4 1 0 2380.68 2431.76 90.82 o -3 1 0 337.14 349.54 13.72 o -2 1 0 850.57 822.56 27.44 o -1 1 0 5691.63 5320.86 160.72 o 1 1 0 10313.17 10021.03 467.14 o 2 1 0 395.43 375.67 12.41 o 3 1 0 211.16 184.24 7.84 o 4 1 0 666.48 697.77 31.36 o 5 1 0 963.11 956.50 37.24 o 6 1 0 720.53 749.39 29.40 o 7 1 0 172.62 149.62 15.03 o 8 1 0 3.66 5.88 10.45 o -8 2 0 343.09 331.90 24.83 o -7 2 0 203.56 196.00 12.41 o -6 2 0 88.23 80.36 8.49 o -5 2 0 28.84 23.52 4.57 o -4 2 0 111.34 111.07 6.53 o -3 2 0 1597.86 1522.30 66.64 o -2 2 0 66.67 62.07 3.27 o -1 2 0 1030.96 966.95 25.48 o 1 2 0 381.60 412.26 19.60 o 2 2 0 2111.90 2156.70 88.86 o 3 2 0 2389.50 2494.48 89.51 o 4 2 0 139.91 142.43 8.49 o 5 2 0 1730.61 1798.01 78.40 o 6 2 0 1238.04 1225.02 48.35 o 7 2 0 8.76 18.95 7.84 o 8 2 0 2.81 -1.31 11.11 o -9 3 0 18.87 18.95 19.60 o -8 3 0 99.68 98.00 12.41 o -7 3 0 615.90 624.60 31.36 o -6 3 0 8.10 14.37 5.88 o -5 3 0 335.97 328.63 13.07 o -4 3 0 1618.54 1604.62 63.37 o -3 3 0 7.56 8.49 1.96 o -2 3 0 334.19 343.66 9.80 o -1 3 0 1235.45 1161.65 31.36 o 0 3 0 102.60 99.31 3.27 o 1 3 0 498.55 503.08 24.17 o 2 3 0 4654.67 4796.22 230.63 o 3 3 0 185.36 209.07 9.80 o 4 3 0 42.03 43.12 5.23 o 5 3 0 160.61 175.75 11.11 o 6 3 0 943.97 932.98 41.81 o 7 3 0 307.48 291.39 20.25 o 8 3 0 0.03 1.96 13.72 o -9 4 0 89.54 92.12 22.21 o -8 4 0 411.00 388.09 22.87 o -7 4 0 54.82 53.57 9.80 o -6 4 0 2.36 -1.96 4.57 o -5 4 0 580.70 582.13 24.83 o -4 4 0 33.29 30.71 3.92 o -3 4 0 693.04 667.07 22.87 o -2 4 0 1184.32 1227.64 35.93 o -1 4 0 1224.44 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413.57 367.83 13.07 o 4 6 0 6.81 3.27 2.61 o 5 6 0 32.75 30.05 5.88 o 6 6 0 2.21 8.49 5.88 o -8 7 0 0.31 6.53 11.76 o -7 7 0 212.03 213.64 15.68 o -6 7 0 3.40 1.31 4.57 o -5 7 0 331.09 342.35 13.72 o -4 7 0 635.51 627.21 22.21 o -3 7 0 0.01 3.27 2.61 o -2 7 0 2249.08 2263.85 54.23 o -1 7 0 2380.36 2512.77 73.83 o 0 7 0 4.77 0.65 2.61 o 1 7 0 2583.09 2629.72 77.75 o 2 7 0 189.82 185.55 11.76 o 3 7 0 409.62 380.90 23.52 o 4 7 0 583.25 572.33 32.67 o 5 7 0 5.44 -8.49 9.15 o 6 7 0 34.06 32.01 18.29 o -8 8 0 29.81 17.64 11.11 o -7 8 0 23.85 30.05 8.49 o -6 8 0 1335.68 1396.86 75.79 o -5 8 0 159.92 168.56 9.80 o -4 8 0 124.99 127.40 8.49 o -3 8 0 148.50 173.14 9.15 o -2 8 0 81.44 81.67 4.57 o -1 8 0 980.01 1010.73 35.93 o 0 8 0 1715.45 1784.29 54.88 o 1 8 0 820.83 851.96 28.09 o 2 8 0 739.84 755.92 28.09 o 3 8 0 63.61 67.95 10.45 o 4 8 0 5.39 6.53 9.15 o 5 8 0 125.24 120.87 21.56 o -8 9 0 4.28 1.96 12.41 o -7 9 0 72.72 74.48 11.11 o -6 9 0 31.21 31.36 7.19 o -5 9 0 270.65 260.03 14.37 o -4 9 0 159.72 156.15 8.49 o -3 9 0 0.16 0.00 3.27 o -2 9 0 205.35 201.88 11.11 o -1 9 0 390.67 389.39 15.68 o 0 9 0 90.10 89.51 6.53 o 1 9 0 2781.33 2987.10 86.24 o 2 9 0 239.31 248.93 12.41 o 3 9 0 244.83 239.78 25.48 o 4 9 0 356.19 368.49 37.24 o 5 9 0 1.49 37.89 32.67 o -7 10 0 0.47 -4.57 11.11 o -6 10 0 433.39 402.46 21.56 o -5 10 0 24.96 17.64 5.23 o -4 10 0 283.42 296.62 14.37 o -3 10 0 36.69 40.51 5.88 o -2 10 0 44.78 42.47 8.49 o -1 10 0 442.58 448.85 24.17 o 0 10 0 973.79 1015.95 50.31 o 1 10 0 162.06 151.58 15.03 o 2 10 0 282.06 262.65 18.95 o 3 10 0 58.01 46.39 8.49 o 4 10 0 1.21 -3.92 9.15 o -6 11 0 115.84 107.15 10.45 o -5 11 0 58.86 45.73 7.84 o -4 11 0 205.55 177.06 20.25 o -3 11 0 14.24 20.25 8.49 o -2 11 0 4.38 20.25 8.49 o -1 11 0 139.49 118.91 13.07 o 0 11 0 128.42 143.08 15.03 o 1 11 0 566.02 599.12 47.69 o 2 11 0 42.59 22.87 15.03 o 3 11 0 20.42 11.11 8.49 o -6 12 0 22.23 0.00 9.15 o -5 12 0 50.59 53.57 7.84 o -4 12 0 103.45 126.10 10.45 o -3 12 0 73.19 90.82 11.76 o -2 12 0 48.51 28.09 9.80 o -1 12 0 97.69 93.43 13.72 o 0 12 0 213.36 238.47 21.56 o 1 12 0 18.89 -3.92 11.76 o 2 12 0 65.06 44.43 16.33 o -4 13 0 228.21 245.66 22.87 o -3 13 0 5.02 19.60 13.07 o -2 13 0 96.43 116.30 16.99 o -1 13 0 105.39 114.34 15.03 o 0 13 0 10.61 10.45 11.76 o 1 13 0 91.54 116.95 33.32 o -1 -13 1 216.45 189.47 25.48 o 0 -13 1 39.01 16.99 20.25 o 1 -13 1 0.77 -1.31 10.45 o 2 -13 1 217.02 245.66 20.91 o 3 -13 1 99.15 90.82 19.60 o 4 -13 1 28.48 15.68 12.41 o 5 -13 1 296.39 238.47 28.09 o -2 -12 1 86.61 79.71 16.99 o -1 -12 1 9.61 13.07 10.45 o 0 -12 1 148.50 120.87 20.91 o 1 -12 1 210.78 208.42 19.60 o 2 -12 1 6.52 9.15 7.84 o 3 -12 1 20.37 22.87 7.19 o 4 -12 1 32.38 41.16 7.19 o 5 -12 1 19.18 12.41 5.88 o -3 -11 1 6.37 7.19 9.15 o -2 -11 1 10.31 16.33 8.49 o -1 -11 1 3.05 5.23 7.19 o 0 -11 1 97.72 75.13 9.15 o 1 -11 1 169.06 166.60 11.11 o 2 -11 1 29.68 37.24 6.53 o 3 -11 1 0.34 -3.27 5.23 o 4 -11 1 143.04 154.19 9.80 o 5 -11 1 829.70 826.48 51.61 o 6 -11 1 233.17 201.88 13.72 o -4 -10 1 46.55 56.19 14.37 o -3 -10 1 9.11 8.49 7.19 o -2 -10 1 206.59 217.56 14.37 o -1 -10 1 247.60 260.03 11.76 o 0 -10 1 569.61 616.11 20.25 o 1 -10 1 1003.34 1064.95 41.16 o 2 -10 1 15.69 4.57 4.57 o 3 -10 1 1.15 1.96 3.92 o 4 -10 1 2.17 3.92 4.57 o 5 -10 1 102.37 96.04 8.49 o 6 -10 1 525.89 518.10 25.48 o 7 -10 1 19.50 17.64 8.49 o -5 -9 1 0.10 -13.07 24.83 o -4 -9 1 103.50 94.74 18.29 o -3 -9 1 459.48 385.47 33.97 o -2 -9 1 5.02 8.49 1.96 o -1 -9 1 385.29 349.54 13.07 o 0 -9 1 422.76 407.69 14.37 o 1 -9 1 450.25 464.53 16.99 o 2 -9 1 222.86 250.23 11.76 o 3 -9 1 1.46 3.27 3.27 o 4 -9 1 83.59 82.98 5.23 o 5 -9 1 1144.63 1162.30 42.47 o 6 -9 1 7.53 11.11 5.23 o 7 -9 1 161.64 155.50 14.37 o -5 -8 1 181.86 160.72 22.21 o -4 -8 1 104.67 113.03 13.72 o -3 -8 1 886.63 914.03 56.84 o -2 -8 1 671.96 689.93 24.83 o -1 -8 1 241.37 257.42 9.15 o 0 -8 1 400.72 390.05 14.37 o 1 -8 1 1598.36 1624.22 69.91 o 2 -8 1 0.13 0.65 2.61 o 3 -8 1 867.90 871.56 24.17 o 4 -8 1 37.84 33.32 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