#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103434.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_2103434_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 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.709 _cell_angle_gamma 90.000 _cell_length_a 30.9616 _cell_length_b 7.8147 _cell_length_c 12.1521 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file na0136Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60 - SHELXL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 339.62 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 20752.69 21639.93 1761.42 o 6 0 0 84811.12 92450.59 4441.24 o 8 0 0 30866.77 33457.36 1180.11 o 10 0 0 1150.40 933.87 26.41 o 12 0 0 7937.29 7377.17 195.60 o 14 0 0 52.07 175.04 9.59 o 16 0 0 3592.51 3429.92 93.74 o 18 0 0 2570.70 2884.18 96.06 o 20 0 0 12896.05 12326.98 316.32 o 22 0 0 16887.60 17114.87 478.77 o 24 0 0 863.18 947.49 45.58 o 26 0 0 3452.36 3654.80 144.08 o 28 0 0 5418.55 5803.24 233.09 o 30 0 0 3764.38 3844.30 228.11 o 32 0 0 2054.57 2320.34 158.37 o 34 0 0 7056.46 7811.59 548.01 o 36 0 0 94.89 71.93 28.77 o 1 1 0 3204.28 2701.91 212.86 o 3 1 0 1225.72 1262.25 84.15 o 5 1 0 6181.11 5963.08 157.50 o 7 1 0 130.54 155.88 9.59 o 9 1 0 2498.66 2349.04 50.49 o 11 1 0 518.14 477.38 14.39 o 13 1 0 2970.18 3136.47 74.51 o 15 1 0 184.54 282.97 11.99 o 17 1 0 76.40 64.74 9.59 o 19 1 0 90.91 103.11 11.99 o 21 1 0 956.70 940.38 23.99 o 23 1 0 460.76 443.68 19.19 o 25 1 0 1064.22 1043.51 33.58 o 27 1 0 302.10 249.40 19.18 o 29 1 0 36.04 38.36 16.78 o 31 1 0 100.63 112.70 16.78 o 33 1 0 157.01 117.50 19.18 o 35 1 0 444.19 482.02 35.97 o 37 1 0 39.71 35.97 21.58 o 2 2 0 56053.75 57316.32 3897.21 o 4 2 0 10988.75 10333.76 466.73 o 6 2 0 29507.03 29915.90 1232.98 o 8 2 0 10570.88 9886.46 278.59 o 10 2 0 13080.47 13355.39 339.46 o 12 2 0 1252.70 1516.82 36.00 o 14 2 0 11780.70 11111.07 246.54 o 16 2 0 5769.40 5406.92 108.28 o 18 2 0 1926.29 1807.46 38.41 o 20 2 0 2738.64 2617.24 57.63 o 22 2 0 11604.81 11367.99 248.34 o 24 2 0 5183.16 5219.91 117.76 o 26 2 0 8576.39 8910.58 271.91 o 28 2 0 6484.68 6814.91 245.19 o 30 2 0 354.28 275.78 23.98 o 32 2 0 947.40 904.25 50.37 o 34 2 0 785.42 652.36 50.37 o 36 2 0 262.68 218.21 28.78 o 1 3 0 2336.93 2222.87 165.81 o 3 3 0 7.84 -21.58 21.58 o 5 3 0 4881.07 5027.95 308.23 o 7 3 0 2422.27 2328.01 144.15 o 9 3 0 1238.36 1300.79 36.00 o 11 3 0 286.02 330.95 14.39 o 13 3 0 6343.27 6439.78 166.11 o 15 3 0 225.88 266.18 14.39 o 17 3 0 566.25 534.86 19.19 o 19 3 0 49.38 38.36 11.99 o 21 3 0 3771.59 3924.82 110.49 o 23 3 0 677.54 649.98 28.78 o 25 3 0 1130.52 1007.52 45.58 o 27 3 0 1298.18 1240.26 64.77 o 29 3 0 353.30 386.09 35.97 o 31 3 0 62.07 57.55 45.56 o 33 3 0 523.04 407.69 47.96 o 35 3 0 10.95 -2.40 26.38 o 0 4 0 16082.99 16457.86 1232.22 o 2 4 0 8473.82 8571.06 641.68 o 4 4 0 791.54 736.52 55.18 o 8 4 0 5505.73 5469.35 206.94 o 10 4 0 27.07 31.17 11.99 o 12 4 0 10356.15 10728.25 274.96 o 14 4 0 3549.24 3267.15 81.68 o 16 4 0 2621.84 2765.86 72.03 o 18 4 0 2902.58 2770.81 74.43 o 20 4 0 1852.08 1960.58 45.59 o 22 4 0 3296.62 3438.36 88.84 o 24 4 0 269.55 191.84 19.18 o 26 4 0 1951.10 2209.96 76.78 o 28 4 0 4322.32 4815.04 223.34 o 30 4 0 157.60 155.86 31.17 o 32 4 0 1432.04 1508.90 107.95 o 34 4 0 2061.85 2046.63 151.16 o 1 5 0 7358.42 7655.25 349.17 o 5 5 0 8339.54 9123.19 450.50 o 7 5 0 497.00 575.61 47.97 o 9 5 0 110.37 151.07 31.17 o 11 5 0 1189.45 1132.42 59.98 o 13 5 0 933.04 1026.70 31.18 o 15 5 0 858.58 899.51 28.78 o 17 5 0 457.82 474.85 21.58 o 19 5 0 43.09 45.56 11.99 o 21 5 0 2007.31 2080.52 69.59 o 23 5 0 1919.58 2109.17 79.18 o 25 5 0 63.84 64.74 16.78 o 27 5 0 1339.03 1405.74 67.17 o 29 5 0 854.61 757.91 55.16 o 31 5 0 531.06 455.65 59.95 o 0 6 0 10082.88 10694.20 626.52 o 2 6 0 306.05 345.33 33.57 o 4 6 0 3761.10 3845.82 247.42 o 6 6 0 1047.23 1295.43 88.76 o 8 6 0 2847.30 3102.01 144.06 o 10 6 0 290.69 400.48 40.77 o 12 6 0 8891.47 9325.26 303.30 o 14 6 0 3593.34 3818.25 122.47 o 16 6 0 4.54 9.59 11.99 o 18 6 0 2.99 11.99 11.99 o 20 6 0 6590.54 6898.81 233.17 o 22 6 0 620.48 563.60 21.58 o 24 6 0 814.75 851.44 47.97 o 26 6 0 277.13 211.02 26.38 o 28 6 0 724.78 707.50 62.36 o 30 6 0 808.34 810.65 67.15 o 1 7 0 7958.68 8225.92 375.33 o 3 7 0 218.23 239.80 38.37 o 5 7 0 7155.66 7395.39 245.31 o 7 7 0 470.68 426.88 62.35 o 9 7 0 230.33 175.05 35.97 o 11 7 0 224.48 191.84 33.57 o 13 7 0 275.39 199.03 16.79 o 15 7 0 119.17 148.67 16.78 o 17 7 0 25.61 16.78 11.99 o 19 7 0 314.10 390.88 21.58 o 21 7 0 949.59 1021.77 47.97 o 23 7 0 253.43 297.34 33.57 o 25 7 0 127.89 64.74 23.98 o 27 7 0 1252.41 1249.72 129.53 o 0 8 0 1639.17 1398.76 105.57 o 2 8 0 379.61 378.90 33.57 o 4 8 0 44.30 16.78 28.77 o 6 8 0 1637.76 1631.47 83.97 o 8 8 0 23.10 16.78 26.38 o 10 8 0 20.52 -9.59 28.77 o 12 8 0 154.19 117.50 33.57 o 14 8 0 3074.31 3072.44 136.82 o 16 8 0 156.37 179.84 23.98 o 18 8 0 627.32 551.60 33.58 o 20 8 0 1010.45 911.44 71.96 o 22 8 0 238.11 246.99 59.95 o 1 9 0 2872.84 3026.57 172.81 o 3 9 0 12.85 -11.99 31.17 o 5 9 0 596.83 635.53 47.96 o 7 9 0 2672.79 2983.12 136.80 o 9 9 0 28.64 38.36 26.38 o 11 9 0 78.86 76.73 23.98 o 13 9 0 1302.30 1256.95 57.57 o 15 9 0 475.46 402.88 33.57 o 17 9 0 49.87 69.54 45.56 o 0 10 0 1094.61 1105.75 98.34 o 2 10 0 169.68 131.88 35.97 o 4 10 0 4.44 -16.78 31.17 o 6 10 0 984.44 988.18 64.76 o -37 1 1 1545.64 1580.91 88.76 o -35 1 1 21.82 21.58 19.18 o -33 1 1 4167.10 4466.44 168.09 o -31 1 1 2205.11 2524.52 107.99 o -29 1 1 823.21 834.69 28.78 o -27 1 1 2929.86 3120.94 86.43 o -25 1 1 17598.05 17802.78 377.03 o -23 1 1 985.24 832.42 26.39 o -21 1 1 75.39 103.11 11.99 o -19 1 1 3883.10 3311.60 79.31 o -17 1 1 12507.09 11000.62 222.38 o -15 1 1 571.43 491.74 14.39 o -13 1 1 2309.72 1972.34 40.84 o -11 1 1 24709.92 23594.66 562.13 o -9 1 1 7355.46 7075.31 178.94 o -7 1 1 18101.00 18145.26 678.51 o -3 1 1 76493.99 78265.02 3581.02 o -1 1 1 3071.57 2797.05 185.99 o 3 1 1 60631.77 64439.89 3295.51 o 5 1 1 31507.58 30579.20 1796.42 o 7 1 1 3020.89 3229.31 67.38 o 9 1 1 31972.79 30228.66 712.19 o 11 1 1 8680.76 8057.86 169.08 o 13 1 1 3156.43 3434.42 74.50 o 15 1 1 23738.40 23277.07 469.97 o 17 1 1 10298.93 9736.39 202.64 o 19 1 1 264.29 208.63 14.39 o 21 1 1 830.88 760.40 23.99 o 23 1 1 9214.20 9470.21 204.67 o 25 1 1 869.74 885.10 31.18 o 27 1 1 35.09 38.36 14.39 o 29 1 1 2133.81 2279.70 93.59 o 31 1 1 2122.11 2186.01 107.98 o 33 1 1 27.19 7.19 21.58 o 35 1 1 629.97 597.16 40.77 o -36 2 1 21.13 2.40 16.78 o -34 2 1 70.73 98.31 16.78 o -32 2 1 32.30 26.38 11.99 o -30 2 1 50.37 62.34 14.39 o -28 2 1 0.20 4.80 9.59 o -26 2 1 265.31 213.42 14.39 o -24 2 1 708.29 690.77 23.99 o -22 2 1 117.49 148.67 11.99 o -20 2 1 363.01 398.10 14.39 o -18 2 1 1068.55 1089.25 26.39 o -16 2 1 109.85 141.48 7.19 o -14 2 1 648.91 652.49 23.99 o -12 2 1 7286.49 7495.18 204.98 o -10 2 1 3931.08 4100.11 132.34 o -8 2 1 3702.06 3492.17 132.37 o -6 2 1 17689.45 16318.82 814.47 o -4 2 1 1408.66 1554.11 69.66 o -2 2 1 3599.09 3467.12 168.66 o 0 2 1 7851.69 8040.19 305.32 o 2 2 1 192.60 294.99 23.98 o 4 2 1 444.21 403.03 21.59 o 6 2 1 229.42 287.80 11.99 o 8 2 1 5545.13 5773.95 149.41 o 10 2 1 3792.86 3754.32 88.99 o 12 2 1 2046.64 2394.07 52.83 o 14 2 1 1995.61 2083.93 43.22 o 16 2 1 2683.20 2603.25 52.83 o 18 2 1 10.24 26.38 7.19 o 20 2 1 72.36 62.34 11.99 o 22 2 1 269.77 268.58 16.79 o 24 2 1 229.87 218.22 14.39 o 26 2 1 2809.06 2774.94 81.62 o 28 2 1 398.68 407.68 28.78 o 30 2 1 1.18 7.19 14.39 o 32 2 1 0.85 -14.39 14.39 o 34 2 1 5.50 -9.59 14.39 o 36 2 1 156.04 115.10 33.57 o -35 3 1 168.76 112.70 33.57 o -33 3 1 2191.78 2303.56 127.18 o -31 3 1 3379.55 3713.81 148.84 o -29 3 1 19.96 0.00 21.58 o -27 3 1 1304.40 1355.43 64.77 o -25 3 1 1650.90 1693.98 64.78 o -23 3 1 8900.54 8858.90 235.92 o -21 3 1 478.09 477.26 23.98 o -19 3 1 11346.86 11228.97 274.94 o -17 3 1 11231.16 10960.70 282.28 o -15 3 1 281.36 232.62 11.99 o -13 3 1 1734.24 1471.48 52.81 o -11 3 1 32620.26 32703.84 1214.07 o -9 3 1 16.45 33.57 11.99 o -7 3 1 10419.82 10370.26 517.55 o -5 3 1 1752.37 1373.64 60.04 o -3 3 1 13357.15 13788.98 1038.85 o -1 3 1 9694.84 9503.90 629.08 o 1 3 1 25258.44 26006.01 1189.90 o 3 3 1 1730.42 1277.57 60.04 o 5 3 1 6903.97 6742.86 306.27 o 7 3 1 4344.32 4063.48 103.45 o 9 3 1 8252.57 7373.23 178.48 o 11 3 1 14283.11 14102.90 346.10 o 13 3 1 1061.39 954.92 28.79 o 15 3 1 5995.85 5778.73 129.91 o 17 3 1 11415.79 11483.29 296.67 o 19 3 1 4287.50 4223.98 117.73 o 21 3 1 3007.33 3195.74 93.64 o 23 3 1 4287.67 4371.85 163.34 o 25 3 1 1847.09 1869.22 71.99 o 27 3 1 267.57 237.40 35.97 o 29 3 1 523.42 582.76 47.96 o 31 3 1 2885.53 2980.96 225.61 o 33 3 1 3.41 -4.80 23.98 o 35 3 1 998.47 1014.57 81.55 o -34 4 1 135.37 127.09 33.57 o -32 4 1 304.21 273.37 33.57 o -30 4 1 314.22 302.15 31.17 o -28 4 1 773.12 736.32 38.37 o -26 4 1 13.36 2.40 14.39 o -24 4 1 278.29 263.78 26.38 o -22 4 1 2132.47 2097.56 62.40 o -20 4 1 720.70 772.33 28.78 o -18 4 1 612.99 633.19 26.38 o -16 4 1 3774.44 3877.49 84.08 o -14 4 1 3211.57 3353.14 86.47 o -12 4 1 2645.43 2850.51 84.05 o -10 4 1 951.47 938.07 45.58 o -8 4 1 3967.15 4548.24 170.68 o -6 4 1 4332.94 4427.25 240.48 o -4 4 1 2586.55 2524.61 172.95 o -2 4 1 1325.48 1749.61 170.40 o 0 4 1 158.86 256.59 33.57 o 2 4 1 10248.62 10157.63 485.42 o 4 4 1 1288.87 1540.71 95.99 o 6 4 1 3807.04 4199.30 175.47 o 8 4 1 303.71 338.14 31.18 o 10 4 1 6391.29 6069.81 154.03 o 12 4 1 183.42 218.22 16.79 o 14 4 1 5068.64 5291.34 153.86 o 16 4 1 4388.86 4349.23 129.76 o 18 4 1 6603.74 6479.18 168.35 o 20 4 1 24.03 21.58 11.99 o 22 4 1 1592.44 1614.74 52.78 o 24 4 1 2390.97 2399.99 91.20 o 26 4 1 220.56 213.42 19.18 o 28 4 1 84.07 64.74 26.38 o 30 4 1 383.15 345.32 45.56 o 32 4 1 87.76 57.55 26.38 o -33 5 1 786.75 913.77 76.75 o -31 5 1 1481.84 1520.92 95.96 o -29 5 1 783.36 781.87 55.16 o -27 5 1 680.46 587.59 35.97 o -25 5 1 2383.33 2469.48 107.99 o -23 5 1 337.81 419.66 28.78 o -21 5 1 437.45 398.10 26.38 o -19 5 1 1633.11 1722.79 55.19 o -17 5 1 7868.65 7943.01 168.44 o -15 5 1 41.71 83.92 14.39 o -13 5 1 12131.98 12393.42 332.87 o -11 5 1 4822.16 4920.40 153.84 o -9 5 1 8453.56 9027.49 590.11 o -7 5 1 1863.82 1898.57 127.21 o -5 5 1 12069.69 11981.58 721.84 o -3 5 1 9497.33 10489.82 771.49 o -1 5 1 9.55 31.17 23.98 o 1 5 1 478.25 542.04 31.18 o 3 5 1 25720.34 26976.70 1116.63 o 5 5 1 3053.28 3256.87 115.29 o 7 5 1 4452.23 4451.28 194.68 o 9 5 1 13398.70 13964.87 555.31 o 11 5 1 2002.49 2126.52 72.00 o 13 5 1 1613.06 1612.52 52.79 o 15 5 1 10792.50 10946.25 322.87 o 17 5 1 1609.81 1674.79 43.19 o 19 5 1 1536.24 1449.15 47.99 o 21 5 1 789.16 822.68 38.38 o 23 5 1 1614.13 1727.42 71.98 o 25 5 1 1687.05 1655.45 74.38 o 27 5 1 700.07 690.72 64.75 o 29 5 1 1605.76 1892.83 172.73 o 31 5 1 936.12 947.39 105.53 o -30 6 1 208.14 170.25 31.17 o -28 6 1 117.36 112.70 26.38 o -26 6 1 4.20 2.40 19.18 o -24 6 1 806.32 906.61 52.77 o -22 6 1 2.62 7.19 19.18 o -20 6 1 4.65 -7.19 19.18 o -18 6 1 240.67 160.66 11.99 o -16 6 1 123.34 124.69 11.99 o -14 6 1 240.10 213.42 14.39 o -12 6 1 2042.76 2097.53 88.80 o -10 6 1 11.12 76.73 31.17 o -8 6 1 291.69 249.40 35.97 o -6 6 1 3440.17 3746.66 213.75 o -4 6 1 4033.94 4230.73 168.17 o -2 6 1 2823.14 3022.95 177.68 o 0 6 1 1756.77 1924.65 76.79 o 2 6 1 1288.13 1329.18 57.58 o 4 6 1 3427.63 3537.71 144.10 o 6 6 1 60.81 57.55 26.38 o 8 6 1 277.82 311.75 43.16 o 10 6 1 3024.91 3166.90 134.46 o 12 6 1 9.13 -9.59 9.59 o 14 6 1 842.06 870.69 35.98 o 16 6 1 729.09 671.56 31.18 o 18 6 1 1378.38 1604.95 50.38 o 20 6 1 695.13 690.73 33.58 o 22 6 1 659.78 635.55 31.18 o 24 6 1 42.99 38.36 11.99 o 26 6 1 389.55 383.69 40.77 o 28 6 1 379.00 345.32 47.96 o -27 7 1 56.47 -2.40 26.38 o -25 7 1 1402.43 1384.14 98.35 o -23 7 1 1966.71 2082.64 98.37 o -21 7 1 406.19 338.13 33.57 o -19 7 1 2314.86 2416.55 81.59 o -17 7 1 1268.39 1144.26 45.58 o -15 7 1 854.88 777.12 33.58 o -13 7 1 1224.82 1273.81 55.17 o -11 7 1 3755.15 3758.15 112.86 o -9 7 1 12.29 -16.78 16.78 o -7 7 1 737.06 671.57 38.38 o -5 7 1 1649.18 1574.02 69.58 o -3 7 1 10.76 -11.99 21.58 o -1 7 1 743.53 731.54 57.56 o 1 7 1 1733.51 1864.43 93.58 o 3 7 1 204.71 235.00 31.17 o 5 7 1 163.51 127.09 26.38 o 7 7 1 183.99 163.06 28.78 o 9 7 1 4407.19 4823.25 201.77 o 11 7 1 1351.52 1384.23 64.77 o 13 7 1 1192.49 1266.59 67.17 o 15 7 1 651.00 611.57 28.78 o 17 7 1 1958.24 1993.94 103.18 o 19 7 1 321.52 280.57 23.98 o 21 7 1 1085.18 973.84 57.57 o 23 7 1 935.78 952.20 86.35 o 25 7 1 548.81 640.31 79.14 o -24 8 1 1873.79 1758.59 172.74 o -22 8 1 468.88 378.90 45.56 o -20 8 1 445.77 534.77 43.17 o -18 8 1 1616.84 1804.09 71.97 o -16 8 1 1213.69 1300.12 57.57 o -14 8 1 97.98 88.72 19.18 o -12 8 1 188.59 189.43 28.77 o -10 8 1 2158.91 2411.64 98.39 o -8 8 1 2.60 21.58 21.58 o -6 8 1 2067.52 2243.64 107.98 o -4 8 1 3186.26 3243.27 158.44 o -2 8 1 114.89 81.53 28.77 o 0 8 1 38.29 0.00 28.77 o 2 8 1 2486.34 2625.61 124.80 o 4 8 1 1585.93 1689.02 91.17 o 6 8 1 10.06 23.98 23.98 o 8 8 1 1758.65 1729.89 103.17 o 10 8 1 1376.24 1470.55 88.76 o 12 8 1 823.42 753.11 45.57 o 14 8 1 1026.71 1038.59 57.57 o 16 8 1 2391.33 2378.10 129.58 o 18 8 1 370.85 376.49 28.78 o 20 8 1 185.84 177.44 57.55 o 22 8 1 231.05 167.85 55.15 o -17 9 1 109.62 86.32 26.38 o -15 9 1 0.36 -7.19 19.18 o -13 9 1 633.56 518.02 47.96 o -11 9 1 197.47 182.24 28.77 o -9 9 1 453.94 378.90 35.97 o -7 9 1 0.60 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