#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103436.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_2103436_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 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 101.063 _cell_angle_gamma 90.000 _cell_length_a 7.4018 _cell_length_b 9.2018 _cell_length_c 30.3884 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file na0136IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 59 - SHELXL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 237.01 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 12022.57 11691.68 602.90 o 2 0 0 247.53 278.91 19.72 o 3 0 0 236.76 225.38 19.72 o 4 0 0 775.49 729.67 36.62 o 5 0 0 67.43 42.26 22.54 o 6 0 0 323.79 287.36 33.81 o 7 0 0 675.93 611.35 70.43 o 8 0 0 2108.62 1983.36 185.94 o 9 0 0 568.28 845.18 135.23 o 1 1 0 2873.57 2901.79 98.60 o 2 1 0 17901.30 17010.69 501.47 o 3 1 0 14165.23 14142.71 402.87 o 4 1 0 8051.84 8122.20 250.74 o 5 1 0 5245.54 5155.61 194.39 o 6 1 0 99.72 53.53 22.54 o 7 1 0 133.96 121.14 36.62 o 8 1 0 98.28 154.95 45.08 o 9 1 0 5.11 -19.72 53.53 o 0 2 0 24405.32 23529.86 1132.54 o 1 2 0 2797.79 2918.69 95.79 o 2 2 0 9.79 0.00 8.45 o 3 2 0 1646.06 1639.65 50.71 o 4 2 0 1742.40 1780.52 59.16 o 5 2 0 104.34 121.14 19.72 o 6 2 0 1589.95 1634.02 67.61 o 7 2 0 718.89 738.13 73.25 o 8 2 0 1711.52 1693.18 126.78 o 9 2 0 115.02 152.13 73.25 o 1 3 0 44.60 39.44 8.45 o 2 3 0 768.55 724.04 25.36 o 3 3 0 2898.77 2786.28 78.88 o 4 3 0 1019.67 1053.66 39.44 o 5 3 0 925.99 909.98 39.44 o 6 3 0 21.77 16.90 22.54 o 7 3 0 0.06 -33.81 33.81 o 8 3 0 6.03 5.63 47.89 o 9 3 0 194.25 205.66 112.69 o 0 4 0 17.75 16.90 14.09 o 1 4 0 373.73 431.04 16.90 o 2 4 0 938.49 921.25 33.81 o 3 4 0 414.17 462.03 22.54 o 4 4 0 18.46 5.63 14.09 o 5 4 0 0.57 22.54 19.72 o 6 4 0 14.66 11.27 25.36 o 7 4 0 254.44 183.12 50.71 o 8 4 0 30.21 73.25 47.89 o 1 5 0 12.93 30.99 11.27 o 2 5 0 2.50 16.90 11.27 o 3 5 0 433.17 394.42 28.17 o 4 5 0 482.41 552.19 33.81 o 5 5 0 233.26 188.76 28.17 o 6 5 0 18.63 -11.27 30.99 o 7 5 0 0.83 19.72 45.08 o 8 5 0 72.50 11.27 67.61 o 0 6 0 2125.02 2107.32 84.52 o 1 6 0 301.24 360.61 25.36 o 2 6 0 4227.52 4279.44 140.86 o 3 6 0 84.95 104.24 19.72 o 4 6 0 4.00 50.71 19.72 o 5 6 0 120.78 90.15 28.17 o 6 6 0 409.55 388.78 47.89 o 7 6 0 52.24 140.86 87.34 o 8 6 0 91.12 19.72 121.14 o 1 7 0 800.05 791.65 42.26 o 2 7 0 68.89 78.88 28.17 o 3 7 0 1683.86 1670.64 81.70 o 4 7 0 6.87 -2.82 22.54 o 5 7 0 164.10 95.79 33.81 o 6 7 0 195.57 152.13 50.71 o 7 7 0 398.40 431.04 115.51 o 0 8 0 1250.73 1560.77 98.60 o 1 8 0 150.89 166.22 25.36 o 2 8 0 66.62 70.43 19.72 o 3 8 0 10.61 -8.45 28.17 o 4 8 0 402.21 309.90 45.08 o 5 8 0 248.36 208.48 47.89 o 6 8 0 445.70 323.99 115.51 o 1 9 0 23.95 0.00 36.62 o 2 9 0 596.78 633.89 64.80 o 3 9 0 1186.18 1200.16 84.52 o 4 9 0 569.87 526.83 73.25 o 5 9 0 293.45 239.47 56.35 o 6 9 0 0.58 -39.44 50.71 o 0 10 0 1692.95 1814.32 214.11 o 1 10 0 688.15 616.98 81.70 o 2 10 0 160.11 160.58 47.89 o 3 10 0 123.52 129.59 56.35 o 4 10 0 51.28 42.26 53.53 o 5 10 0 9.04 104.24 118.33 o 1 11 0 57.01 73.25 45.08 o 2 11 0 6.18 5.63 53.53 o 3 11 0 690.15 693.05 121.14 o -9 1 1 1.51 -2.82 56.35 o -8 1 1 59.96 56.35 64.80 o -7 1 1 165.49 126.78 42.26 o -6 1 1 317.87 256.37 28.17 o -5 1 1 77.92 76.07 16.90 o -4 1 1 14.57 16.90 11.27 o -3 1 1 61.17 53.53 8.45 o -2 1 1 20826.95 20509.74 600.08 o -1 1 1 234.99 242.29 8.45 o 1 1 1 1147.33 1110.01 36.62 o 2 1 1 65.12 56.35 8.45 o 3 1 1 1008.71 1064.93 33.81 o 4 1 1 2215.85 2296.08 78.88 o 5 1 1 165.57 171.85 22.54 o 6 1 1 0.32 19.72 25.36 o 7 1 1 41.18 22.54 30.99 o 8 1 1 311.19 278.91 56.35 o 9 1 1 34.01 -25.36 50.71 o -9 2 1 8.75 -81.70 81.70 o -8 2 1 259.48 329.62 56.35 o -7 2 1 922.50 901.53 76.07 o -6 2 1 55.23 67.61 22.54 o -5 2 1 177.91 177.49 16.90 o -4 2 1 43.27 50.71 11.27 o -3 2 1 1370.77 1301.58 42.26 o -2 2 1 946.80 924.07 30.99 o -1 2 1 1702.37 1803.05 70.43 o 0 2 1 3696.88 3704.71 123.96 o 1 2 1 1603.02 1712.90 64.80 o 2 2 1 1381.09 1349.47 45.08 o 3 2 1 503.76 493.02 19.72 o 4 2 1 1389.21 1445.26 56.35 o 5 2 1 2487.39 2521.46 87.34 o 6 2 1 322.36 340.89 30.99 o 7 2 1 907.48 1093.10 70.43 o 8 2 1 172.13 208.48 47.89 o 9 2 1 49.24 92.97 61.98 o -9 3 1 18.86 183.12 104.24 o -8 3 1 121.86 118.33 47.89 o -7 3 1 285.17 290.18 47.89 o -6 3 1 1750.22 1659.37 92.97 o -5 3 1 501.09 490.21 30.99 o -4 3 1 3798.34 3825.86 129.59 o -3 3 1 54.09 67.61 11.27 o -2 3 1 799.33 749.39 30.99 o -1 3 1 1525.06 1515.69 47.89 o 0 3 1 12737.64 11798.74 349.34 o 1 3 1 662.86 693.05 25.36 o 2 3 1 1840.24 1704.45 45.08 o 3 3 1 3177.25 3124.35 87.34 o 4 3 1 1040.34 1070.56 42.26 o 5 3 1 23.93 19.72 19.72 o 6 3 1 98.62 67.61 22.54 o 7 3 1 73.89 70.43 30.99 o 8 3 1 601.56 639.52 76.07 o -8 4 1 371.80 453.58 73.25 o -7 4 1 1378.16 1318.48 107.06 o -6 4 1 844.46 831.10 47.89 o -5 4 1 254.93 259.19 25.36 o -4 4 1 61.70 42.26 14.09 o -3 4 1 4727.03 4566.80 157.77 o -2 4 1 6.78 0.00 11.27 o -1 4 1 1934.45 1848.13 56.35 o 0 4 1 129.20 109.87 11.27 o 1 4 1 8878.41 8758.90 247.92 o 2 4 1 1742.65 1817.14 59.16 o 3 4 1 1554.79 1464.98 47.89 o 4 4 1 1815.07 1859.40 59.16 o 5 4 1 3606.41 3600.47 140.86 o 6 4 1 1542.86 1726.99 98.60 o 7 4 1 1002.64 1098.74 87.34 o 8 4 1 277.41 259.19 56.35 o -8 5 1 62.24 36.62 107.06 o -7 5 1 4.90 -42.26 42.26 o -6 5 1 358.79 281.73 45.08 o -5 5 1 15.68 33.81 19.72 o -4 5 1 2573.01 2611.61 84.52 o -3 5 1 4797.40 4606.24 146.50 o -2 5 1 248.32 216.93 16.90 o -1 5 1 459.21 447.95 19.72 o 0 5 1 9406.32 9832.28 281.73 o 1 5 1 4398.65 4456.92 107.06 o 2 5 1 5301.37 5211.95 140.86 o 3 5 1 15.31 5.63 14.09 o 4 5 1 960.49 856.45 45.08 o 5 5 1 6.93 42.26 22.54 o 6 5 1 50.49 28.17 33.81 o 7 5 1 38.48 98.60 45.08 o 8 5 1 860.88 1008.58 160.58 o -7 6 1 1509.41 1307.21 174.67 o -6 6 1 498.11 524.01 61.98 o -5 6 1 265.40 174.67 30.99 o -4 6 1 365.75 326.80 30.99 o -3 6 1 4951.12 4597.79 160.58 o -2 6 1 206.68 177.49 19.72 o -1 6 1 1836.95 1867.85 78.88 o 0 6 1 5093.30 5403.53 149.32 o 1 6 1 3641.87 3749.79 135.23 o 2 6 1 973.37 926.88 45.08 o 3 6 1 112.65 146.50 25.36 o 4 6 1 359.32 357.79 42.26 o 5 6 1 3564.24 3806.13 205.66 o 6 6 1 110.98 112.69 39.44 o 7 6 1 564.68 535.28 76.07 o 8 6 1 55.85 2.82 101.42 o -7 7 1 30.64 101.42 87.34 o -6 7 1 542.32 439.49 59.16 o -5 7 1 392.92 402.87 50.71 o -4 7 1 4516.09 4617.51 180.31 o -3 7 1 820.00 876.17 47.89 o -2 7 1 1581.83 1521.33 78.88 o -1 7 1 594.34 602.90 36.62 o 0 7 1 892.23 946.60 42.26 o 1 7 1 853.92 983.23 56.35 o 2 7 1 762.50 724.04 42.26 o 3 7 1 126.74 140.86 25.36 o 4 7 1 1619.36 1673.46 78.88 o 5 7 1 272.44 247.92 47.89 o 6 7 1 48.96 33.81 33.81 o 7 7 1 35.96 0.00 73.25 o -7 8 1 443.99 208.48 138.05 o -6 8 1 173.32 73.25 87.34 o -5 8 1 25.16 16.90 42.26 o -4 8 1 349.40 374.70 50.71 o -3 8 1 101.87 87.34 36.62 o -2 8 1 409.85 402.87 45.08 o -1 8 1 3157.35 2960.95 152.13 o 0 8 1 109.29 152.13 39.44 o 1 8 1 132.75 154.95 33.81 o 2 8 1 0.78 -22.54 28.17 o 3 8 1 5.59 11.27 33.81 o 4 8 1 174.28 216.93 45.08 o 5 8 1 272.24 318.35 59.16 o 6 8 1 130.28 231.02 101.42 o -6 9 1 14.20 -53.53 84.52 o -5 9 1 173.71 50.71 101.42 o -4 9 1 348.70 431.04 73.25 o -3 9 1 6.17 -30.99 39.44 o -2 9 1 441.71 467.67 56.35 o -1 9 1 59.12 25.36 30.99 o 0 9 1 782.44 797.29 73.25 o 1 9 1 11.46 39.44 45.08 o 2 9 1 71.73 2.82 39.44 o 3 9 1 244.93 343.71 59.16 o 4 9 1 516.45 526.83 70.43 o 5 9 1 12.55 -42.26 42.26 o 6 9 1 7.28 163.40 115.51 o -5 10 1 22.14 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o -9 1 2 106.30 152.13 53.53 o -8 1 2 106.91 78.88 42.26 o -7 1 2 751.41 633.89 78.88 o -6 1 2 660.02 619.80 39.44 o -5 1 2 3164.09 3296.21 109.87 o -4 1 2 2070.32 1794.60 56.35 o -3 1 2 357.45 329.62 16.90 o -2 1 2 11645.27 11235.28 295.81 o -1 1 2 97.46 109.87 5.63 o 0 1 2 2611.87 2600.34 84.52 o 1 1 2 32256.41 30040.57 955.06 o 2 1 2 60.32 109.87 11.27 o 3 1 2 2221.12 2135.49 64.80 o 4 1 2 164.22 143.68 16.90 o 5 1 2 2564.76 2727.12 107.06 o 6 1 2 45.18 42.26 22.54 o 7 1 2 428.77 560.64 59.16 o 8 1 2 143.44 101.42 50.71 o 9 1 2 299.60 216.93 67.61 o -9 2 2 280.28 214.11 101.42 o -8 2 2 202.83 180.31 45.08 o -7 2 2 484.80 476.12 50.71 o -6 2 2 6.84 -2.82 19.72 o -5 2 2 1858.84 1848.13 70.43 o -4 2 2 5177.88 5380.99 171.85 o -3 2 2 132.92 90.15 11.27 o -2 2 2 1829.53 1676.28 50.71 o -1 2 2 2672.61 2890.52 95.79 o 0 2 2 1193.53 1188.89 45.08 o 1 2 2 6612.22 6606.50 185.94 o 2 2 2 3182.01 3124.35 81.70 o 3 2 2 281.12 301.45 16.90 o 4 2 2 3074.40 3079.28 98.60 o 5 2 2 741.51 752.21 36.62 o 6 2 2 2162.22 2312.98 109.87 o 7 2 2 752.33 786.02 59.16 o 8 2 2 82.63 30.99 47.89 o 9 2 2 31.86 90.15 61.98 o -9 3 2 1.41 -16.90 87.34 o -8 3 2 16.57 50.71 33.81 o -7 3 2 996.28 1059.29 84.52 o -6 3 2 664.77 656.42 42.26 o -5 3 2 1220.86 1174.80 47.89 o -4 3 2 809.95 800.11 33.81 o -3 3 2 866.49 1002.95 33.81 o -2 3 2 383.50 391.60 16.90 o -1 3 2 779.19 811.37 30.99 o 0 3 2 86.10 78.88 8.45 o 1 3 2 1904.92 1850.95 59.16 o 2 3 2 2554.24 2569.35 64.80 o 3 3 2 5710.39 5868.38 160.58 o 4 3 2 454.02 419.77 25.36 o 5 3 2 17.14 30.99 16.90 o 6 3 2 253.11 281.73 36.62 o 7 3 2 472.84 476.12 64.80 o 8 3 2 701.33 535.28 67.61 o -8 4 2 96.64 143.68 81.70 o -7 4 2 11.88 22.54 28.17 o -6 4 2 15.70 45.08 30.99 o -5 4 2 149.18 123.96 22.54 o -4 4 2 49.65 47.89 14.09 o -3 4 2 2692.36 2673.59 98.60 o -2 4 2 1505.91 1557.95 45.08 o -1 4 2 120.99 126.78 11.27 o 0 4 2 2425.34 2377.78 64.80 o 1 4 2 99.59 138.05 14.09 o 2 4 2 8.44 -11.27 11.27 o 3 4 2 0.99 5.63 14.09 o 4 4 2 28.95 16.90 16.90 o 5 4 2 48.64 19.72 22.54 o 6 4 2 1.59 19.72 36.62 o 7 4 2 120.54 132.41 39.44 o 8 4 2 31.68 8.45 45.08 o -8 5 2 36.92 28.17 61.98 o -7 5 2 121.90 87.34 33.81 o -6 5 2 170.17 191.57 42.26 o -5 5 2 40.38 0.00 19.72 o -4 5 2 302.70 321.17 22.54 o -3 5 2 41.80 25.36 14.09 o -2 5 2 1497.03 1543.87 42.26 o -1 5 2 651.84 681.78 28.17 o 0 5 2 652.76 656.42 25.36 o 1 5 2 947.17 986.05 30.99 o 2 5 2 1243.77 1341.02 50.71 o 3 5 2 445.12 476.12 30.99 o 4 5 2 132.64 104.24 28.17 o 5 5 2 4.56 0.00 28.17 o 6 5 2 92.35 50.71 33.81 o 7 5 2 4.78 -22.54 42.26 o 8 5 2 25.64 -95.79 95.79 o -8 6 2 31.64 -16.90 104.24 o -7 6 2 204.65 219.75 95.79 o -6 6 2 36.06 59.16 30.99 o -5 6 2 15.40 8.45 19.72 o -4 6 2 0.31 16.90 19.72 o -3 6 2 12.77 16.90 16.90 o -2 6 2 13.67 25.36 16.90 o -1 6 2 218.30 256.37 22.54 o 0 6 2 1609.38 1704.45 59.16 o 1 6 2 1169.48 1129.73 56.35 o 2 6 2 2224.85 2253.82 81.70 o 3 6 2 158.07 135.23 25.36 o 4 6 2 569.62 495.84 36.62 o 5 6 2 22.31 -11.27 28.17 o 6 6 2 40.15 81.70 42.26 o 7 6 2 83.79 90.15 53.53 o 8 6 2 31.35 107.06 115.51 o -7 7 2 2.37 -45.08 70.43 o -6 7 2 311.39 281.73 42.26 o -5 7 2 369.35 323.99 42.26 o -4 7 2 656.96 600.08 42.26 o -3 7 2 673.39 597.26 42.26 o -2 7 2 1522.30 1529.78 78.88 o -1 7 2 633.98 707.14 33.81 o 0 7 2 180.11 152.13 25.36 o 1 7 2 1264.97 1374.83 59.16 o 2 7 2 561.49 501.47 39.44 o 3 7 2 18.45 61.98 25.36 o 4 7 2 2804.08 2873.62 146.50 o 5 7 2 3.53 25.36 39.44 o 6 7 2 230.14 216.93 53.53 o 7 7 2 225.65 307.08 109.87 o -7 8 2 206.84 135.23 104.24 o -6 8 2 36.23 -5.63 61.98 o -5 8 2 49.27 -5.63 33.81 o -4 8 2 15.58 0.00 28.17 o -3 8 2 63.33 73.25 39.44 o -2 8 2 1698.78 1715.72 90.15 o -1 8 2 308.84 340.89 36.62 o 0 8 2 507.16 509.93 47.89 o 1 8 2 48.95 30.99 25.36 o 2 8 2 1985.72 1910.11 104.24 o 3 8 2 858.08 935.33 78.88 o 4 8 2 419.94 478.94 61.98 o 5 8 2 34.83 67.61 42.26 o 6 8 2 4.41 -56.35 92.97 o -6 9 2 79.10 259.19 107.06 o -5 9 2 646.23 791.65 166.22 o -4 9 2 1109.13 1014.22 78.88 o -3 9 2 203.89 152.13 45.08 o -2 9 2 39.81 36.62 28.17 o -1 9 2 1333.77 1355.11 101.42 o 0 9 2 938.94 1019.85 84.52 o 1 9 2 904.93 960.69 76.07 o 2 9 2 868.46 974.78 84.52 o 3 9 2 1398.62 1543.86 115.51 o 4 9 2 113.08 129.59 33.81 o 5 9 2 2.08 19.72 47.89 o 6 9 2 306.28 242.29 129.59 o -4 10 2 595.03 647.97 81.70 o -3 10 2 239.01 233.83 53.53 o -2 10 2 679.88 831.10 76.07 o -1 10 2 1221.10 1295.95 109.87 o 0 10 2 278.10 329.62 56.35 o 1 10 2 15.42 -2.82 45.08 o 2 10 2 14.46 2.82 42.26 o 3 10 2 760.71 701.50 78.88 o 4 10 2 583.86 636.70 78.88 o 5 10 2 161.51 140.86 104.24 o -3 11 2 365.02 287.36 67.61 o -2 11 2 1.92 47.89 56.35 o -1 11 2 257.01 163.40 67.61 o 0 11 2 296.27 205.66 70.43 o 1 11 2 275.96 394.42 64.80 o 2 11 2 466.72 470.48 78.88 o 3 11 2 609.24 529.65 84.52 o -9 1 3 143.56 180.31 59.16 o -8 1 3 628.38 569.09 90.15 o -7 1 3 67.16 101.42 36.62 o -6 1 3 300.31 281.73 25.36 o -5 1 3 311.73 366.25 30.99 o -4 1 3 760.44 848.00 30.99 o -3 1 3 1438.47 1408.64 42.26 o -2 1 3 585.76 594.44 19.72 o -1 1 3 20666.62 20151.95 955.06 o 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