#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180955 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203506.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_2203506_Fobs loop_ _publ_author_name 'Bresner, Christopher' 'Aldridge, Simon' 'Fallis, Ian A.' 'Ooi, Li-Ling' _publ_section_title ; Hydrogen-bonding motifs in the solid-state structure of ferroceneboronic acid ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m441 _journal_page_last m443 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.320 _cell_angle_gamma 90.000 _cell_length_a 10.0680 _cell_length_b 7.0080 _cell_length_c 14.0300 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7730 _cod_data_source_file wk6014Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sa0301' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.27 _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' '-x, -y, -z' 'x-1/2, -y-1/2, 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 2 0 0 2112.07 2119.53 103.59 o 4 0 0 12438.94 12717.00 688.19 o 6 0 0 1444.62 1421.77 74.68 o 8 0 0 3101.55 3052.08 294.60 o 10 0 0 1747.96 1687.76 167.39 o 12 0 0 260.26 222.75 50.99 o 1 1 0 14209.29 12953.82 611.98 o 2 1 0 30.18 19.40 4.46 o 3 1 0 489.20 449.47 17.28 o 4 1 0 457.09 507.41 21.10 o 5 1 0 2648.80 2627.92 89.41 o 6 1 0 167.33 187.82 16.49 o 7 1 0 135.74 174.40 36.74 o 8 1 0 180.98 163.15 32.41 o 9 1 0 527.93 668.84 53.19 o 10 1 0 38.18 130.37 39.65 o 11 1 0 59.47 77.20 25.64 o 12 1 0 9.44 115.08 102.68 o 0 2 0 2870.82 3035.54 147.15 o 1 2 0 0.06 -1.20 5.07 o 2 2 0 19.86 27.93 5.19 o 3 2 0 83.75 96.87 12.73 o 4 2 0 2253.20 2035.80 58.63 o 5 2 0 881.52 934.12 32.14 o 6 2 0 503.50 462.19 23.67 o 7 2 0 0.80 19.21 47.66 o 8 2 0 17.99 6.75 20.53 o 9 2 0 50.04 34.03 21.36 o 10 2 0 281.35 356.66 49.70 o 11 2 0 0.53 21.85 45.52 o 12 2 0 97.62 92.85 40.61 o 1 3 0 8072.95 8487.56 224.81 o 2 3 0 425.59 439.15 16.99 o 3 3 0 2354.30 2425.06 89.71 o 4 3 0 467.40 528.41 20.91 o 5 3 0 5173.89 4808.84 253.64 o 6 3 0 29.69 13.89 13.50 o 7 3 0 73.87 81.58 16.58 o 8 3 0 99.59 59.53 18.63 o 9 3 0 1495.92 1743.89 137.95 o 10 3 0 174.44 197.91 44.49 o 11 3 0 39.65 10.83 23.72 o 0 4 0 6474.02 6573.56 246.78 o 1 4 0 199.50 212.29 16.74 o 2 4 0 309.86 340.29 16.69 o 3 4 0 57.99 76.11 12.07 o 4 4 0 667.13 499.39 95.02 o 5 4 0 61.78 74.15 10.47 o 6 4 0 96.68 125.95 18.31 o 7 4 0 14.44 34.35 53.98 o 8 4 0 571.01 524.12 48.51 o 9 4 0 30.51 3.35 22.43 o 10 4 0 538.76 479.50 70.37 o 11 4 0 9.73 246.18 121.68 o 1 5 0 740.81 769.14 31.36 o 2 5 0 14.17 32.57 8.95 o 3 5 0 15.47 21.62 35.20 o 4 5 0 126.18 96.70 36.55 o 5 5 0 278.47 274.23 20.71 o 6 5 0 259.90 213.92 26.57 o 7 5 0 23.12 31.79 8.11 o 8 5 0 52.00 185.41 90.00 o 9 5 0 282.27 371.47 64.25 o 10 5 0 3.68 8.24 57.43 o 0 6 0 899.29 870.43 52.27 o 1 6 0 30.24 50.02 10.05 o 2 6 0 3.34 7.82 7.98 o 3 6 0 6.27 24.86 14.36 o 4 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13.69 24.28 o -8 1 1 40.23 55.97 29.10 o -7 1 1 2476.05 2444.23 90.65 o -6 1 1 342.87 385.04 28.73 o -5 1 1 29.58 36.51 8.73 o -4 1 1 148.19 123.52 14.61 o -3 1 1 7301.42 7578.87 194.40 o -2 1 1 31.31 46.29 4.63 o -1 1 1 6468.74 6363.38 184.13 o 0 1 1 101.15 87.05 4.79 o 1 1 1 12444.00 12394.35 575.08 o 2 1 1 1263.40 1382.68 49.77 o 3 1 1 1317.80 1322.88 45.12 o 4 1 1 19.83 16.81 6.10 o 5 1 1 2711.35 2732.45 84.27 o 6 1 1 51.70 54.71 14.48 o 7 1 1 1748.65 1700.86 74.68 o 8 1 1 160.50 190.95 43.06 o 9 1 1 156.50 138.13 28.46 o 10 1 1 33.09 23.80 36.25 o 11 1 1 1510.08 1488.86 112.44 o 12 1 1 21.12 78.62 37.42 o -12 2 1 717.31 681.47 177.62 o -11 2 1 0.99 -3.12 28.44 o -10 2 1 47.32 91.99 32.45 o -9 2 1 6.52 9.86 13.65 o -8 2 1 419.77 369.05 38.63 o -7 2 1 76.45 49.87 14.39 o -6 2 1 1124.85 1143.01 37.65 o -5 2 1 35.77 38.17 8.31 o -4 2 1 1725.07 1731.79 59.92 o -3 2 1 330.18 365.36 15.18 o -2 2 1 2926.00 2989.91 73.58 o -1 2 1 225.04 232.78 9.96 o 0 2 1 2164.57 2272.69 56.95 o 1 2 1 812.30 903.51 29.94 o 2 2 1 2741.65 2628.09 82.77 o 3 2 1 501.10 538.91 27.82 o 4 2 1 27.54 35.63 7.11 o 5 2 1 217.29 294.33 25.68 o 6 2 1 1131.63 1000.44 42.79 o 7 2 1 22.23 30.51 13.38 o 8 2 1 5.96 15.67 16.88 o 9 2 1 92.25 66.70 21.79 o 10 2 1 1379.08 1357.03 106.71 o 11 2 1 22.47 115.40 84.96 o -11 3 1 902.16 904.76 86.10 o -10 3 1 67.62 77.23 34.86 o -9 3 1 142.98 158.87 53.31 o -8 3 1 0.69 4.11 11.21 o -7 3 1 875.15 953.97 54.77 o -6 3 1 16.00 13.36 11.46 o -5 3 1 1207.59 1147.88 42.62 o -4 3 1 465.52 450.72 23.25 o -3 3 1 1800.87 1677.63 45.51 o -2 3 1 564.01 568.74 19.53 o -1 3 1 4878.52 5111.01 135.62 o 0 3 1 189.01 182.10 12.77 o 1 3 1 190.91 171.32 9.87 o 2 3 1 246.16 246.43 41.23 o 3 3 1 3155.74 3008.44 88.67 o 4 3 1 88.32 101.50 22.43 o 5 3 1 28.42 32.48 6.92 o 6 3 1 28.25 11.07 11.93 o 7 3 1 794.65 869.91 79.25 o 8 3 1 22.85 30.25 11.16 o 9 3 1 11.51 40.70 18.25 o 10 3 1 0.04 15.29 20.09 o 11 3 1 886.48 775.53 129.14 o -11 4 1 4.88 577.09 341.85 o -10 4 1 293.02 211.18 49.25 o -9 4 1 0.23 11.08 16.17 o -8 4 1 843.41 983.28 72.93 o -7 4 1 13.45 6.00 10.70 o -6 4 1 1109.31 1129.27 46.70 o -5 4 1 72.55 49.06 25.44 o -4 4 1 1635.85 1550.59 47.02 o -3 4 1 178.61 211.71 16.34 o -2 4 1 5670.63 5669.83 144.86 o -1 4 1 77.54 77.02 12.76 o 0 4 1 180.91 173.72 12.28 o 1 4 1 50.48 57.82 10.17 o 2 4 1 1610.28 1514.11 77.67 o 3 4 1 216.98 212.77 12.95 o 4 4 1 48.38 43.43 15.25 o 5 4 1 69.03 64.55 60.84 o 6 4 1 1894.92 1950.39 72.72 o 7 4 1 15.05 35.21 10.72 o 8 4 1 285.22 269.87 37.97 o 9 4 1 14.07 4.12 34.12 o 10 4 1 390.36 618.55 230.86 o -10 5 1 31.79 56.01 76.48 o -9 5 1 96.58 105.81 18.48 o -8 5 1 30.47 85.81 53.41 o -7 5 1 1269.58 1163.85 74.08 o -6 5 1 19.56 16.54 51.09 o -5 5 1 43.22 47.75 12.43 o -4 5 1 155.39 147.05 12.92 o -3 5 1 1738.67 1875.18 62.35 o -2 5 1 67.43 97.83 12.14 o -1 5 1 318.40 333.16 18.22 o 0 5 1 547.73 509.10 24.38 o 1 5 1 1206.82 1288.75 47.91 o 2 5 1 2.27 24.30 15.03 o 3 5 1 71.74 71.53 8.02 o 4 5 1 584.24 624.33 51.69 o 5 5 1 474.65 411.91 64.89 o 6 5 1 460.65 487.48 70.95 o 7 5 1 477.56 678.94 154.12 o 8 5 1 1.20 10.94 57.30 o 9 5 1 30.49 16.35 50.60 o 10 5 1 38.33 7.80 34.71 o -9 6 1 5.07 -45.07 45.07 o -8 6 1 99.11 211.68 66.95 o -7 6 1 12.49 -35.41 35.41 o -6 6 1 491.27 512.02 77.32 o -5 6 1 12.18 70.82 51.76 o -4 6 1 0.98 -4.92 21.56 o -3 6 1 1.72 3.66 7.32 o -2 6 1 391.85 401.53 25.81 o -1 6 1 167.26 160.27 16.28 o 0 6 1 3.05 17.30 9.01 o 1 6 1 47.76 50.59 11.48 o 2 6 1 369.03 401.92 21.66 o 3 6 1 68.77 67.68 17.40 o 4 6 1 451.87 424.96 26.90 o 5 6 1 139.49 212.12 50.60 o 6 6 1 101.94 163.47 51.48 o 7 6 1 117.11 117.90 25.96 o 8 6 1 92.03 78.99 41.34 o 9 6 1 2.21 32.12 57.01 o -8 7 1 37.48 13.93 35.67 o -7 7 1 465.17 365.16 83.56 o -6 7 1 57.01 77.90 67.79 o -5 7 1 7.50 37.56 52.98 o -4 7 1 7.16 39.98 19.59 o -3 7 1 721.09 711.08 154.23 o -2 7 1 199.09 143.66 64.09 o -1 7 1 36.06 16.81 15.07 o 0 7 1 2.24 -10.20 12.94 o 1 7 1 700.61 671.20 56.39 o 2 7 1 168.54 177.82 38.47 o 3 7 1 527.15 622.29 65.33 o 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o -8 1 2 74.85 18.12 20.22 o -7 1 2 27.35 26.34 11.54 o -6 1 2 559.65 599.69 26.20 o -5 1 2 6022.77 5931.75 174.05 o -4 1 2 32.37 32.62 10.88 o -3 1 2 863.87 926.32 33.88 o -2 1 2 5.10 9.15 5.62 o -1 1 2 20402.94 17850.20 498.68 o 0 1 2 1160.33 1053.26 28.67 o 1 1 2 978.87 1016.25 30.41 o 2 1 2 742.42 840.71 22.53 o 3 1 2 2507.15 2527.00 86.13 o 4 1 2 21.33 20.20 7.02 o 5 1 2 4996.60 4912.10 172.47 o 6 1 2 7.18 5.20 11.64 o 7 1 2 575.36 550.51 33.58 o 8 1 2 1.02 -12.01 16.16 o 9 1 2 3006.79 2929.34 213.09 o 10 1 2 115.53 103.26 48.13 o 11 1 2 0.09 13.73 35.72 o -12 2 2 16.37 49.50 79.70 o -11 2 2 0.47 62.08 100.50 o -10 2 2 350.43 379.48 48.88 o -9 2 2 8.09 10.97 17.05 o -8 2 2 369.02 413.81 68.09 o -7 2 2 24.79 40.01 12.53 o -6 2 2 2332.11 2353.64 68.72 o -5 2 2 1207.12 1281.51 48.03 o -4 2 2 3388.46 3277.84 84.61 o -3 2 2 13.14 31.82 8.70 o -2 2 2 1915.72 1900.56 53.04 o -1 2 2 1045.27 1067.71 30.57 o 0 2 2 4210.36 4310.85 122.56 o 1 2 2 1564.89 1664.98 54.35 o 2 2 2 30.23 38.04 10.73 o 3 2 2 677.85 771.32 21.85 o 4 2 2 6370.62 6240.14 187.13 o 5 2 2 835.68 881.62 54.32 o 6 2 2 77.74 72.49 13.47 o 7 2 2 72.49 48.99 15.38 o 8 2 2 1757.87 1691.16 125.72 o 9 2 2 48.09 32.08 32.90 o 10 2 2 644.91 706.09 46.17 o 11 2 2 5.60 21.19 34.06 o -12 3 2 4.20 1220.62 1185.09 o -11 3 2 119.69 164.20 55.69 o -10 3 2 7.23 61.86 29.90 o -9 3 2 94.07 131.53 28.61 o -8 3 2 0.43 27.36 14.00 o -7 3 2 219.42 209.73 27.56 o -6 3 2 11.07 54.49 28.31 o -5 3 2 2226.38 2244.21 87.14 o -4 3 2 0.06 9.70 5.56 o -3 3 2 0.45 -3.28 7.42 o -2 3 2 3.43 13.96 6.78 o -1 3 2 3025.03 2945.97 76.15 o 0 3 2 12.03 16.91 8.65 o 1 3 2 132.09 138.86 11.25 o 2 3 2 66.09 63.42 5.27 o 3 3 2 1337.90 1386.09 66.55 o 4 3 2 7.06 -13.69 16.37 o 5 3 2 589.88 574.83 17.57 o 6 3 2 6.35 -0.03 5.89 o 7 3 2 108.85 143.21 19.54 o 8 3 2 43.70 27.67 13.44 o 9 3 2 939.72 937.41 74.48 o 10 3 2 21.31 -8.67 17.99 o 11 3 2 1.60 151.55 61.42 o -11 4 2 27.80 6.29 23.29 o -10 4 2 555.49 676.19 89.68 o -9 4 2 0.08 4.18 57.49 o -8 4 2 727.43 727.38 72.95 o -7 4 2 213.84 187.86 15.11 o -6 4 2 1860.95 1861.13 89.52 o -5 4 2 42.71 42.40 11.10 o -4 4 2 3887.34 4078.20 120.73 o -3 4 2 98.64 114.50 11.96 o -2 4 2 1191.39 1211.00 45.03 o -1 4 2 0.49 2.24 7.27 o 0 4 2 5641.91 5696.73 165.48 o 1 4 2 338.19 399.47 16.88 o 2 4 2 1.95 10.54 5.89 o 3 4 2 19.16 21.60 13.11 o 4 4 2 2280.15 2228.56 99.00 o 5 4 2 1.39 44.25 19.86 o 6 4 2 149.05 186.18 53.05 o 7 4 2 0.77 -33.99 33.99 o 8 4 2 775.63 1053.24 111.89 o 9 4 2 212.07 286.49 118.71 o 10 4 2 280.29 158.36 80.67 o -10 5 2 22.14 12.23 40.94 o -9 5 2 992.73 1104.32 87.77 o -8 5 2 15.83 19.53 29.29 o -7 5 2 33.79 59.99 37.06 o -6 5 2 577.35 536.28 33.69 o -5 5 2 2224.08 2233.33 83.88 o -4 5 2 287.97 289.70 27.73 o -3 5 2 160.47 166.15 16.46 o -2 5 2 33.79 20.88 11.24 o -1 5 2 4246.62 4551.86 158.15 o 0 5 2 133.94 154.78 12.49 o 1 5 2 504.18 486.06 24.02 o 2 5 2 73.11 56.84 22.73 o 3 5 2 707.59 746.54 41.10 o 4 5 2 654.39 662.60 96.70 o 5 5 2 706.89 581.64 68.32 o 6 5 2 14.71 40.71 29.45 o 7 5 2 313.89 428.72 123.10 o 8 5 2 40.36 7.32 90.90 o 9 5 2 409.75 414.00 132.88 o -9 6 2 10.90 302.97 182.84 o -8 6 2 27.88 49.80 20.44 o -7 6 2 81.92 71.18 17.10 o -6 6 2 397.90 390.36 39.89 o -5 6 2 69.60 88.44 42.49 o -4 6 2 66.67 62.71 12.17 o -3 6 2 0.30 14.23 12.61 o -2 6 2 312.78 327.26 30.02 o -1 6 2 74.41 70.48 20.93 o 0 6 2 264.37 312.52 21.54 o 1 6 2 18.72 27.90 11.20 o 2 6 2 76.90 55.49 19.24 o 3 6 2 0.69 -5.16 9.00 o 4 6 2 247.33 395.32 54.01 o 5 6 2 0.77 5.52 25.98 o 6 6 2 15.82 17.81 24.40 o 7 6 2 0.66 4.44 38.50 o 8 6 2 106.77 94.15 44.19 o -8 7 2 76.58 112.15 54.72 o -7 7 2 0.06 -36.95 36.95 o -6 7 2 49.01 31.42 36.82 o -5 7 2 859.40 858.23 76.80 o -4 7 2 180.40 135.27 41.23 o -3 7 2 138.70 116.97 20.08 o -2 7 2 0.23 -6.27 29.90 o -1 7 2 514.20 530.54 38.53 o 0 7 2 388.43 352.64 24.96 o 1 7 2 195.64 181.39 28.13 o 2 7 2 17.34 11.11 13.35 o 3 7 2 305.54 305.33 35.31 o 4 7 2 221.13 207.25 71.07 o 5 7 2 323.76 291.28 55.17 o 6 7 2 26.86 -10.04 90.39 o 7 7 2 30.74 136.70 91.16 o -6 8 2 239.45 254.41 51.61 o -5 8 2 38.63 54.28 22.51 o -4 8 2 571.26 600.75 70.13 o -3 8 2 41.78 0.08 34.97 o -2 8 2 79.71 82.82 37.79 o -1 8 2 0.13 0.86 22.04 o 0 8 2 600.04 792.12 101.05 o 1 8 2 28.51 38.21 30.55 o 2 8 2 13.71 27.56 25.19 o 3 8 2 21.83 -30.10 384.21 o 4 8 2 560.72 687.55 76.42 o 5 8 2 36.00 51.11 36.63 o -1 9 2 81.34 67.68 26.97 o 0 9 2 16.42 54.35 35.24 o -12 0 3 559.10 521.47 71.07 o -10 0 3 12.48 -2.83 23.69 o -8 0 3 4982.08 4941.21 314.81 o -6 0 3 991.84 893.62 49.04 o -4 0 3 2929.63 2665.87 114.38 o -2 0 3 7617.92 8460.26 338.41 o 0 0 3 1866.03 1929.64 74.17 o 2 0 3 124.04 113.41 13.26 o 4 0 3 463.17 519.69 51.56 o 6 0 3 5102.30 4852.23 229.20 o 8 0 3 408.19 346.74 50.34 o 10 0 3 579.07 604.78 111.89 o -12 1 3 1.43 13.16 52.66 o -11 1 3 182.29 249.67 53.89 o -10 1 3 114.36 101.96 52.81 o -9 1 3 84.21 64.38 28.27 o -8 1 3 539.06 526.57 46.44 o -7 1 3 3213.30 3148.55 95.95 o -6 1 3 256.73 298.31 17.14 o -5 1 3 2.30 10.78 14.83 o -4 1 3 182.42 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