#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012495.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_2012495_Fobs loop_ _publ_author_name 'Newman, Jacob M.' 'Papadakis, Markos M.' 'Thompson, Hugh W.' 'Lalancette, Roger A.' _publ_section_title ; 1'-Acetylferrocene-1-carboxylic acid: an instance of hydrogen bonding in the rare dimeric acid-to-ketone mode ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m89 _journal_page_last m91 _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 92.290 _cell_angle_gamma 90.000 _cell_length_a 9.3309 _cell_length_b 8.7688 _cell_length_c 13.6164 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file fr1360Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'FR1360 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.24 _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 38.01 57.27 4.34 o 2 0 0 10918.66 11710.15 261.92 o 3 0 0 9176.38 9368.25 299.08 o 4 0 0 1056.46 1065.75 45.43 o 5 0 0 14721.39 14352.43 474.99 o 6 0 0 494.87 503.89 33.54 o 7 0 0 2688.98 2757.79 132.07 o 8 0 0 67.79 87.44 29.29 o 9 0 0 9.13 27.17 28.86 o 10 0 0 312.46 348.07 43.72 o 11 0 0 166.60 178.28 37.35 o 1 1 0 11720.06 12592.55 122.92 o 2 1 0 5697.17 6064.94 148.12 o 3 1 0 455.36 444.20 16.51 o 4 1 0 4275.78 4444.50 163.41 o 5 1 0 477.05 461.59 20.41 o 6 1 0 840.05 895.28 31.77 o 7 1 0 1531.75 1457.67 51.28 o 8 1 0 747.17 743.03 32.40 o 9 1 0 31.75 12.94 21.46 o 10 1 0 0.01 -18.74 39.69 o 11 1 0 473.05 471.07 35.26 o 0 2 0 184.04 211.83 12.31 o 1 2 0 79.39 104.93 14.22 o 2 2 0 8365.39 9041.06 287.09 o 3 2 0 465.39 458.49 25.47 o 4 2 0 1062.86 1090.33 50.10 o 5 2 0 152.06 156.63 24.20 o 6 2 0 76.64 123.10 25.89 o 7 2 0 122.10 120.97 30.14 o 8 2 0 182.71 197.38 32.26 o 9 2 0 117.86 82.35 34.81 o 10 2 0 126.02 30.14 36.50 o 1 3 0 139.85 163.91 12.43 o 2 3 0 7.72 21.65 16.13 o 3 3 0 461.19 464.85 26.32 o 4 3 0 417.62 424.08 26.74 o 5 3 0 167.46 174.88 28.44 o 6 3 0 943.90 965.40 58.59 o 7 3 0 107.18 67.07 30.99 o 8 3 0 0.70 -22.92 30.99 o 9 3 0 374.53 327.70 40.33 o 10 3 0 5.98 22.92 32.68 o 0 4 0 165.05 153.66 16.98 o 1 4 0 3103.45 3099.90 220.28 o 2 4 0 4243.49 4229.79 158.93 o 3 4 0 1601.52 1721.85 80.68 o 4 4 0 88.48 77.25 21.65 o 5 4 0 1023.54 1024.00 55.19 o 6 4 0 294.12 258.09 34.38 o 7 4 0 381.31 356.15 40.33 o 8 4 0 845.04 880.44 52.64 o 9 4 0 21.14 89.56 30.99 o 10 4 0 276.85 236.43 43.72 o 1 5 0 6198.10 6224.80 182.32 o 2 5 0 1595.05 1825.40 83.22 o 3 5 0 470.64 486.91 33.11 o 4 5 0 2833.96 2796.58 114.67 o 5 5 0 574.80 515.77 39.48 o 6 5 0 2008.09 2071.61 98.51 o 7 5 0 513.17 534.86 42.02 o 8 5 0 9.36 20.80 30.56 o 9 5 0 738.45 822.26 55.61 o 0 6 0 954.35 910.64 43.30 o 1 6 0 553.06 600.61 24.26 o 2 6 0 516.85 474.17 33.11 o 3 6 0 194.16 222.43 30.14 o 4 6 0 32.53 29.71 25.89 o 5 6 0 658.29 603.22 43.72 o 6 6 0 64.63 73.86 31.41 o 7 6 0 221.36 243.22 36.93 o 8 6 0 97.41 130.74 34.38 o 9 6 0 51.57 65.37 34.38 o 1 7 0 5.02 4.80 16.31 o 2 7 0 12.62 0.00 22.92 o 3 7 0 17.86 51.78 25.47 o 4 7 0 57.68 76.83 30.14 o 5 7 0 444.19 444.87 40.33 o 6 7 0 13.86 -30.99 30.99 o 7 7 0 122.75 148.56 36.50 o 8 7 0 3.15 -8.06 34.38 o 0 8 0 166.90 152.81 27.59 o 1 8 0 71.75 51.34 18.41 o 2 8 0 244.47 295.44 33.53 o 3 8 0 241.15 227.94 36.93 o 4 8 0 36.39 42.02 32.26 o 5 8 0 349.47 378.21 44.57 o 6 8 0 5.41 2.97 36.08 o 7 8 0 141.51 180.40 39.05 o 1 9 0 381.64 419.16 28.04 o 2 9 0 329.71 337.89 39.05 o 3 9 0 625.22 669.86 48.39 o 4 9 0 502.94 512.36 48.82 o 5 9 0 1.91 80.22 32.26 o 0 10 0 65.95 75.13 29.71 o 1 10 0 28.86 27.60 22.71 o 2 10 0 351.08 332.79 40.33 o 3 10 0 383.77 439.76 43.30 o -11 1 1 222.47 173.01 36.50 o -10 1 1 20.86 19.08 22.62 o -9 1 1 169.34 169.77 34.38 o -8 1 1 96.50 70.04 37.57 o -7 1 1 8.37 22.94 19.04 o -6 1 1 236.57 220.97 20.71 o -5 1 1 300.54 306.96 18.90 o -4 1 1 593.29 637.36 27.38 o -3 1 1 689.73 671.52 22.91 o -2 1 1 44.32 60.52 9.60 o -1 1 1 1560.77 1759.46 52.75 o 0 1 1 1651.37 1663.49 39.03 o 1 1 1 1729.37 1917.81 39.98 o 2 1 1 2373.02 2359.97 62.50 o 3 1 1 5.58 25.46 11.53 o 4 1 1 1651.06 1587.54 52.12 o 5 1 1 150.48 142.41 16.96 o 6 1 1 241.35 236.77 20.85 o 7 1 1 346.86 379.07 24.56 o 8 1 1 36.72 -2.18 21.72 o 9 1 1 162.73 171.63 35.66 o 10 1 1 76.24 76.37 24.59 o -10 2 1 653.07 653.30 49.67 o -9 2 1 600.23 732.26 46.69 o -8 2 1 12.11 -21.65 28.44 o -7 2 1 985.77 1042.23 47.55 o -6 2 1 464.63 460.58 33.11 o -5 2 1 2266.20 2202.82 89.61 o -4 2 1 950.75 825.37 33.54 o -3 2 1 20.20 -16.13 16.13 o -2 2 1 57.84 65.79 15.28 o -1 2 1 2056.88 2284.13 57.83 o 0 2 1 3787.46 3940.15 103.31 o 1 2 1 4175.55 4221.44 115.35 o 2 2 1 361.67 350.66 21.65 o 3 2 1 2767.04 2634.04 108.34 o 4 2 1 1796.45 1993.81 88.76 o 5 2 1 1104.40 1121.71 55.19 o 6 2 1 3049.73 3067.29 140.58 o 7 2 1 371.01 361.67 35.66 o 8 2 1 1040.95 985.33 53.07 o 9 2 1 2.63 25.89 30.56 o 10 2 1 432.08 413.45 47.54 o -10 3 1 268.94 278.03 40.75 o -9 3 1 67.85 98.90 32.26 o -8 3 1 772.29 705.11 45.85 o -7 3 1 283.51 322.61 35.66 o -6 3 1 934.93 878.36 44.58 o -5 3 1 958.09 907.26 45.00 o -4 3 1 546.94 526.83 29.72 o -3 3 1 2443.21 2393.05 113.41 o -2 3 1 559.75 563.79 28.44 o -1 3 1 3237.14 3299.86 123.02 o 0 3 1 2188.65 2143.12 81.35 o 1 3 1 2340.31 2243.97 61.43 o 2 3 1 5928.12 5624.12 241.12 o 3 3 1 39.74 42.02 15.71 o 4 3 1 2863.64 2785.10 115.53 o 5 3 1 1158.96 1018.11 42.46 o 6 3 1 250.60 305.20 30.14 o 7 3 1 1138.80 1195.93 55.19 o 8 3 1 78.93 67.07 32.68 o 9 3 1 447.49 404.54 45.00 o 10 3 1 184.85 194.41 40.32 o -10 4 1 111.22 71.31 37.35 o -9 4 1 256.33 264.02 40.75 o -8 4 1 5.25 11.46 25.89 o -7 4 1 6.25 -26.32 30.99 o -6 4 1 74.45 54.76 29.71 o -5 4 1 33.51 39.90 27.17 o -4 4 1 568.25 529.37 35.23 o -3 4 1 118.45 140.50 22.07 o -2 4 1 826.62 842.31 30.99 o -1 4 1 718.36 746.28 47.34 o 0 4 1 477.26 468.95 17.62 o 1 4 1 304.08 311.61 23.35 o 2 4 1 110.37 132.01 16.55 o 3 4 1 1977.67 1922.43 92.58 o 4 4 1 5.79 49.66 21.65 o 5 4 1 24.16 39.48 25.47 o 6 4 1 21.54 32.68 28.01 o 7 4 1 102.86 85.32 28.86 o 8 4 1 28.22 40.75 28.01 o 9 4 1 9.48 25.04 30.99 o 10 4 1 59.82 83.20 34.81 o -9 5 1 1.42 -11.46 33.53 o -8 5 1 16.87 59.85 28.86 o -7 5 1 82.68 118.00 30.14 o -6 5 1 141.73 130.74 32.68 o -5 5 1 722.85 698.33 40.75 o -4 5 1 7.44 1.70 25.04 o -3 5 1 906.63 851.20 39.48 o -2 5 1 215.98 244.93 24.20 o -1 5 1 703.99 725.82 30.99 o 0 5 1 1726.90 1754.22 56.26 o 1 5 1 379.28 346.38 18.61 o 2 5 1 359.63 373.56 26.32 o 3 5 1 458.48 478.84 31.84 o 4 5 1 124.28 76.83 26.32 o 5 5 1 4.35 3.40 26.74 o 6 5 1 679.36 752.23 44.15 o 7 5 1 38.33 14.43 29.29 o 8 5 1 15.38 16.13 33.11 o 9 5 1 5.97 -38.20 38.20 o -9 6 1 133.84 115.46 40.75 o -8 6 1 197.47 205.45 39.05 o -7 6 1 775.43 874.06 63.25 o -6 6 1 132.96 81.07 33.96 o -5 6 1 455.97 480.95 39.48 o -4 6 1 993.95 1008.27 51.37 o -3 6 1 324.66 294.17 33.11 o -2 6 1 1867.33 1922.64 89.17 o -1 6 1 0.37 8.97 22.07 o 0 6 1 343.77 351.79 19.48 o 1 6 1 733.23 677.87 26.17 o 2 6 1 275.45 269.97 26.32 o 3 6 1 713.97 674.98 37.78 o 4 6 1 12.10 11.88 26.32 o 5 6 1 636.86 634.63 44.15 o 6 6 1 88.80 80.22 30.56 o 7 6 1 58.47 112.48 31.41 o 8 6 1 357.53 404.96 45.42 o 9 6 1 11.43 41.60 36.08 o -8 7 1 634.83 699.14 51.79 o -7 7 1 23.89 -13.58 30.56 o -6 7 1 1176.71 1141.56 61.13 o -5 7 1 185.40 177.85 36.08 o -4 7 1 502.52 525.10 40.75 o -3 7 1 597.45 554.40 41.60 o -2 7 1 107.07 119.28 30.56 o -1 7 1 756.17 753.78 29.07 o 0 7 1 121.20 115.88 19.22 o 1 7 1 339.00 328.36 32.90 o 2 7 1 214.61 176.58 28.86 o 3 7 1 17.34 14.43 24.62 o 4 7 1 353.20 385.01 36.93 o 5 7 1 248.42 283.13 37.78 o 6 7 1 466.83 402.84 46.27 o 7 7 1 384.84 356.14 47.97 o 8 7 1 15.06 -36.93 36.93 o -7 8 1 312.84 397.31 43.72 o -6 8 1 82.83 100.17 32.68 o -5 8 1 241.04 332.79 41.60 o -4 8 1 310.16 314.96 40.33 o -3 8 1 4.07 10.61 27.17 o -2 8 1 764.14 719.54 49.24 o -1 8 1 131.92 146.93 21.51 o 0 8 1 571.65 571.54 43.72 o 1 8 1 465.04 511.97 27.84 o 2 8 1 125.54 91.69 27.17 o 3 8 1 313.80 240.68 34.81 o 4 8 1 35.94 50.51 30.99 o 5 8 1 487.97 511.09 47.12 o 6 8 1 120.74 89.99 38.63 o 7 8 1 30.23 47.96 35.23 o -5 9 1 31.17 31.41 33.53 o -4 9 1 6.15 -13.16 33.11 o -3 9 1 231.33 198.65 39.90 o -2 9 1 6.57 -0.85 33.11 o -1 9 1 88.72 128.90 22.60 o 0 9 1 56.10 60.86 30.56 o 1 9 1 1.48 2.21 20.18 o 2 9 1 311.58 267.00 39.48 o 3 9 1 1.97 -20.37 29.71 o 4 9 1 147.07 126.07 36.50 o 5 9 1 4.24 59.85 31.41 o -3 10 1 7.22 53.06 30.99 o -2 10 1 73.60 112.48 35.23 o -1 10 1 68.19 49.63 23.26 o 0 10 1 99.36 116.84 30.77 o 1 10 1 10.04 13.67 20.86 o 2 10 1 21.47 18.68 27.17 o 3 10 1 24.84 35.65 30.99 o -11 0 2 273.08 349.77 42.87 o -10 0 2 561.95 582.41 48.82 o -9 0 2 294.12 323.88 39.48 o -8 0 2 187.56 213.94 33.53 o -7 0 2 647.51 666.48 45.00 o -6 0 2 6614.67 7061.54 266.50 o -5 0 2 789.97 803.66 39.06 o -4 0 2 3531.14 3498.22 132.99 o -3 0 2 7540.93 7707.92 258.38 o -2 0 2 4920.66 5175.71 177.45 o -1 0 2 12462.04 12918.07 157.00 o 0 0 2 26.98 44.44 11.25 o 1 0 2 67724.16 64358.58 360.80 o 2 0 2 654.32 729.89 28.02 o 3 0 2 1182.04 1308.33 64.55 o 4 0 2 5533.21 5983.36 280.59 o 5 0 2 87.29 81.92 22.92 o 6 0 2 6805.47 6893.76 262.68 o 7 0 2 549.03 478.42 39.90 o 8 0 2 268.75 306.05 35.23 o 9 0 2 4.90 16.98 28.86 o 10 0 2 0.36 -31.83 31.83 o -11 1 2 31.87 6.39 92.75 o -10 1 2 889.39 834.15 40.97 o -9 1 2 252.14 271.06 35.66 o -8 1 2 235.02 251.00 23.75 o -7 1 2 512.56 547.51 48.61 o -6 1 2 1896.51 1976.04 63.33 o -5 1 2 2078.64 2208.10 69.47 o -4 1 2 44.27 67.99 11.99 o -3 1 2 1724.72 1786.71 70.72 o -2 1 2 1947.62 1875.08 54.36 o -1 1 2 5037.71 5464.16 119.91 o 0 1 2 11237.89 11493.08 113.59 o 1 1 2 304.90 322.60 7.26 o 2 1 2 6283.46 6577.14 178.14 o 3 1 2 6.45 61.57 18.89 o 4 1 2 429.72 439.44 26.53 o 5 1 2 6753.81 7130.09 243.32 o 6 1 2 101.19 117.60 19.81 o 7 1 2 644.52 674.94 84.69 o 8 1 2 661.67 705.49 32.22 o 9 1 2 190.99 179.31 27.61 o 10 1 2 161.90 176.26 26.71 o -10 2 2 8.35 11.88 29.71 o -9 2 2 260.22 219.46 37.35 o -8 2 2 0.65 40.75 25.04 o -7 2 2 706.19 773.46 43.72 o -6 2 2 22.36 32.68 26.32 o -5 2 2 303.85 320.07 27.17 o -4 2 2 41.35 48.81 18.25 o -3 2 2 144.87 152.39 17.83 o -2 2 2 13784.46 13860.75 337.09 o -1 2 2 22378.75 22435.86 268.43 o 0 2 2 1980.30 2029.74 131.71 o 1 2 2 77.59 110.70 9.59 o 2 2 2 64.38 74.71 15.28 o 3 2 2 1190.28 1127.36 49.68 o 4 2 2 406.32 436.82 25.47 o 5 2 2 1499.49 1582.07 73.03 o 6 2 2 6.01 -27.17 27.17 o 7 2 2 416.62 468.64 39.90 o 8 2 2 11.20 18.68 27.17 o 9 2 2 19.26 -6.79 33.11 o 10 2 2 122.30 124.79 37.78 o -10 3 2 0.54 16.98 32.26 o -9 3 2 1.16 34.38 25.47 o -8 3 2 245.81 191.02 39.48 o -7 3 2 127.49 134.56 33.11 o -6 3 2 1.66 -28.01 28.01 o -5 3 2 114.44 121.82 25.89 o -4 3 2 652.31 736.56 40.75 o -3 3 2 551.04 546.79 25.90 o -2 3 2 95.07 39.48 14.01 o -1 3 2 12.01 2.76 18.04 o 0 3 2 8.77 5.94 8.70 o 1 3 2 120.98 100.44 13.37 o 2 3 2 1428.12 1406.85 56.48 o 3 3 2 1825.11 1962.39 87.48 o 4 3 2 1229.52 1148.50 49.25 o 5 3 2 195.09 165.97 28.86 o 6 3 2 255.10 264.45 33.11 o 7 3 2 1710.18 1798.94 74.30 o 8 3 2 83.87 106.97 30.56 o 9 3 2 235.00 231.34 40.33 o 10 3 2 258.94 209.27 43.72 o -10 4 2 44.68 31.41 34.38 o -9 4 2 810.77 866.42 54.34 o -8 4 2 14.13 -20.80 30.56 o -7 4 2 844.69 871.54 49.24 o -6 4 2 274.77 235.59 34.81 o -5 4 2 92.48 84.47 28.44 o -4 4 2 5680.38 5609.54 212.48 o -3 4 2 271.47 275.07 23.77 o -2 4 2 3009.23 2857.11 114.27 o -1 4 2 2158.19 2297.03 145.68 o 0 4 2 1656.13 1744.79 53.44 o 1 4 2 2767.52 2563.42 199.65 o 2 4 2 423.46 408.80 24.20 o 3 4 2 4432.13 4516.18 176.33 o 4 4 2 1072.10 938.69 38.21 o 5 4 2 138.67 113.76 26.74 o 6 4 2 1039.54 1071.11 64.95 o 7 4 2 222.17 216.91 35.23 o 8 4 2 497.10 542.08 46.27 o 9 4 2 583.73 584.10 52.21 o 10 4 2 9.22 -0.42 34.81 o -9 5 2 20.39 12.31 33.11 o -8 5 2 1201.94 1161.09 60.28 o -7 5 2 487.01 466.94 43.30 o -6 5 2 945.48 952.21 48.82 o -5 5 2 2676.92 2730.97 124.00 o -4 5 2 7.15 11.04 23.35 o -3 5 2 2829.93 2769.06 126.99 o -2 5 2 2278.20 1933.09 87.06 o -1 5 2 1944.53 1854.25 56.30 o 0 5 2 5190.86 4949.08 237.34 o 1 5 2 1.55 -1.07 17.40 o 2 5 2 2275.00 2221.86 98.10 o 3 5 2 1106.00 1080.92 55.62 o 4 5 2 317.48 357.84 29.71 o 5 5 2 816.39 804.47 48.82 o 6 5 2 353.57 414.72 37.35 o 7 5 2 715.04 666.05 48.82 o 8 5 2 148.60 168.09 36.50 o 9 5 2 0.93 -33.11 33.11 o -9 6 2 130.93 146.87 37.35 o -8 6 2 55.97 68.34 31.83 o -7 6 2 161.60 241.10 35.66 o -6 6 2 365.66 375.24 39.05 o -5 6 2 56.95 50.94 28.01 o -4 6 2 690.82 657.14 40.75 o -3 6 2 10.04 -15.71 24.19 o -2 6 2 66.16 38.20 22.07 o -1 6 2 821.84 832.33 27.72 o 0 6 2 1055.77 1185.84 40.21 o 1 6 2 726.27 691.39 24.57 o 2 6 2 11.88 -21.22 21.22 o 3 6 2 136.68 112.91 26.74 o 4 6 2 611.16 594.31 37.78 o 5 6 2 190.54 224.12 31.84 o 6 6 2 707.68 680.91 47.12 o 7 6 2 0.39 -28.44 30.14 o 8 6 2 13.49 28.01 31.83 o -8 7 2 0.34 -35.23 35.23 o -7 7 2 15.30 113.76 28.01 o -6 7 2 17.67 31.83 30.14 o -5 7 2 65.47 62.82 32.68 o -4 7 2 267.38 239.83 35.23 o -3 7 2 24.17 17.40 25.89 o -2 7 2 98.18 89.99 25.47 o -1 7 2 320.17 286.80 31.20 o 0 7 2 95.81 94.48 16.96 o 1 7 2 7.65 14.64 18.89 o 2 7 2 1.74 0.42 22.50 o 3 7 2 1.25 20.80 22.92 o 4 7 2 551.49 541.66 40.33 o 5 7 2 37.08 -0.42 32.26 o 6 7 2 77.35 81.92 33.53 o 7 7 2 0.21 40.75 31.41 o 8 7 2 1.37 28.01 32.68 o -7 8 2 35.89 79.80 36.93 o -6 8 2 92.46 103.57 37.78 o -5 8 2 122.43 117.58 36.08 o -4 8 2 281.78 301.38 40.75 o -3 8 2 5.76 11.88 28.01 o -2 8 2 423.83 401.14 36.93 o -1 8 2 528.62 550.60 27.80 o 0 8 2 20.03 4.50 30.99 o 1 8 2 367.47 429.54 25.16 o 2 8 2 1.52 4.67 23.35 o 3 8 2 505.32 477.98 39.90 o 4 8 2 373.23 400.71 40.75 o 5 8 2 2.14 17.40 28.01 o 6 8 2 255.20 180.40 43.30 o -5 9 2 311.11 300.11 45.84 o -4 9 2 6.29 -14.86 36.08 o -3 9 2 973.26 936.48 64.10 o -2 9 2 747.85 756.04 49.67 o -1 9 2 272.27 269.39 24.95 o 0 9 2 740.62 739.17 34.29 o 1 9 2 3.61 13.16 17.71 o 2 9 2 878.99 925.44 57.73 o 3 9 2 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