#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205768.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_2205768_Fobs loop_ _publ_author_name 'Shi, Yao-Cheng' _publ_section_title ; Hydrogen-bonded R~2~^2^(16) dimers in 1-ferrocenyl-3-(2-hydroxymethylphenyl)aminobut-2-en-1-one ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m811 _journal_page_last m812 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.850 _cell_angle_gamma 90.000 _cell_length_a 15.5900 _cell_length_b 7.5280 _cell_length_c 15.7550 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file ng6111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.01 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 15044.01 15185.21 92.52 o 4 0 0 8927.06 8510.61 100.31 o 6 0 0 3.83 8.65 11.09 o 8 0 0 3459.82 2977.29 64.99 o 10 0 0 60.83 64.47 13.07 o 12 0 0 53.07 15.28 24.22 o 14 0 0 0.67 -27.24 27.24 o 16 0 0 276.62 258.17 35.95 o 18 0 0 30.42 33.40 24.05 o 1 1 0 1068.74 1242.35 28.63 o 2 1 0 25118.72 25927.18 143.81 o 3 1 0 317.60 363.30 14.64 o 4 1 0 890.86 983.95 25.96 o 5 1 0 258.87 247.08 16.09 o 6 1 0 1507.95 1505.05 38.86 o 7 1 0 0.26 4.30 13.18 o 8 1 0 22.49 30.72 11.33 o 9 1 0 14.11 -2.79 18.93 o 10 1 0 568.26 477.25 34.79 o 11 1 0 12.66 -1.74 13.94 o 12 1 0 77.78 81.78 20.21 o 13 1 0 37.43 47.34 20.21 o 14 1 0 513.95 494.50 44.08 o 15 1 0 53.47 57.04 22.59 o 16 1 0 1.78 -16.73 25.56 o 17 1 0 8.95 6.16 26.95 o 18 1 0 86.58 121.22 26.08 o 0 2 0 6194.86 7352.94 92.17 o 1 2 0 3694.21 4386.04 71.85 o 2 2 0 361.96 335.65 14.87 o 3 2 0 1588.52 1955.94 53.90 o 4 2 0 490.74 499.44 21.78 o 5 2 0 233.75 309.69 17.95 o 6 2 0 3175.34 3504.32 89.91 o 7 2 0 77.90 68.01 13.53 o 8 2 0 3099.62 3083.98 71.38 o 9 2 0 297.82 300.57 27.88 o 10 2 0 826.74 842.76 41.76 o 11 2 0 62.39 14.81 25.09 o 12 2 0 96.91 67.43 19.05 o 13 2 0 92.33 105.42 21.20 o 14 2 0 115.31 117.90 24.10 o 15 2 0 62.23 0.00 38.86 o 16 2 0 158.01 193.24 32.87 o 17 2 0 10.06 6.33 19.63 o 1 3 0 203.02 188.07 14.46 o 2 3 0 983.80 1144.60 33.69 o 3 3 0 170.33 193.64 15.22 o 4 3 0 7519.04 7841.98 132.54 o 5 3 0 18.67 27.47 8.89 o 6 3 0 1012.23 996.03 39.55 o 7 3 0 1560.14 1509.58 51.87 o 8 3 0 33.02 16.79 15.74 o 9 3 0 416.62 437.06 31.36 o 10 3 0 280.94 288.43 25.56 o 11 3 0 10.78 -15.91 17.77 o 12 3 0 1055.25 1035.12 55.06 o 13 3 0 15.59 -4.70 22.71 o 14 3 0 155.07 119.94 29.04 o 15 3 0 82.07 56.75 45.42 o 16 3 0 0.63 -12.08 24.16 o 17 3 0 29.99 13.36 37.69 o 0 4 0 1251.33 1407.94 43.10 o 1 4 0 195.49 173.14 16.20 o 2 4 0 3068.34 3316.19 92.87 o 3 4 0 706.80 678.27 30.67 o 4 4 0 9.86 18.59 14.75 o 5 4 0 427.83 385.43 26.02 o 6 4 0 1702.77 1488.67 52.97 o 7 4 0 52.29 65.22 15.28 o 8 4 0 578.88 609.04 36.47 o 9 4 0 16.47 19.05 20.50 o 10 4 0 238.87 228.61 29.21 o 11 4 0 40.66 31.19 24.86 o 12 4 0 72.17 86.83 20.44 o 13 4 0 191.31 213.80 31.07 o 14 4 0 96.66 123.89 25.21 o 15 4 0 76.55 73.07 24.74 o 16 4 0 21.57 32.87 35.37 o 1 5 0 2098.18 2144.23 62.73 o 2 5 0 327.86 335.07 25.96 o 3 5 0 360.63 375.20 28.63 o 4 5 0 494.92 530.69 32.87 o 5 5 0 752.84 730.19 40.13 o 6 5 0 4.52 14.52 19.28 o 7 5 0 526.28 471.73 32.99 o 8 5 0 9.01 8.19 18.35 o 9 5 0 231.45 264.38 28.40 o 10 5 0 100.96 130.86 24.51 o 11 5 0 321.35 307.77 36.01 o 12 5 0 132.99 117.96 26.54 o 13 5 0 0.28 23.00 23.00 o 14 5 0 12.51 6.16 26.83 o 15 5 0 78.28 82.77 32.58 o 0 6 0 271.15 331.35 28.92 o 1 6 0 30.38 33.28 17.37 o 2 6 0 583.52 628.67 43.33 o 3 6 0 966.30 1041.33 50.24 o 4 6 0 96.17 101.99 21.61 o 5 6 0 260.88 282.10 28.58 o 6 6 0 371.54 385.08 37.35 o 7 6 0 261.74 249.40 32.53 o 8 6 0 525.41 477.14 41.47 o 9 6 0 29.88 20.15 19.81 o 10 6 0 64.70 58.66 38.80 o 11 6 0 7.89 28.29 30.43 o 12 6 0 0.03 -23.76 30.32 o 13 6 0 93.95 79.92 24.92 o 1 7 0 1994.86 2184.77 88.34 o 2 7 0 146.63 152.52 26.54 o 3 7 0 265.84 317.18 31.77 o 4 7 0 317.03 287.97 31.65 o 5 7 0 49.13 41.93 22.48 o 6 7 0 13.73 10.22 26.08 o 7 7 0 86.23 98.27 24.51 o 8 7 0 126.27 27.76 42.63 o 9 7 0 102.77 121.85 28.46 o 10 7 0 14.29 76.20 17.02 o 11 7 0 86.62 86.60 25.44 o 0 8 0 150.17 123.48 27.30 o 1 8 0 103.02 125.92 29.04 o 2 8 0 0.88 -32.82 32.82 o 3 8 0 237.43 257.53 36.47 o 4 8 0 27.09 22.77 26.72 o 5 8 0 174.36 154.26 28.40 o 6 8 0 12.14 -23.81 30.38 o 7 8 0 74.69 89.79 30.20 o 8 8 0 17.00 64.18 19.81 o 9 8 0 1.27 -37.46 37.46 o -17 0 1 234.06 229.42 34.38 o -15 0 1 168.14 155.89 27.76 o -13 0 1 215.76 165.07 26.43 o -11 0 1 3330.74 3157.40 83.87 o -9 0 1 1185.63 1097.85 43.27 o -7 0 1 10.19 -5.87 11.27 o -5 0 1 357.89 321.42 16.26 o -3 0 1 8743.69 8486.97 83.40 o -1 0 1 762.91 713.18 17.83 o 1 0 1 133.39 271.70 8.77 o 3 0 1 16322.16 15983.48 126.04 o 5 0 1 2152.18 1839.89 40.02 o 7 0 1 9844.75 10326.04 160.88 o 9 0 1 114.73 106.75 15.39 o 11 0 1 1.92 17.95 14.75 o 13 0 1 140.58 144.62 23.41 o 15 0 1 260.11 326.36 35.66 o 17 0 1 13.39 6.21 27.30 o -18 1 1 2.28 -6.45 26.54 o -17 1 1 31.82 36.65 29.85 o -16 1 1 0.08 -37.35 37.35 o -15 1 1 235.56 262.18 34.21 o -14 1 1 29.05 13.88 21.20 o -13 1 1 362.83 310.04 36.53 o -12 1 1 12.88 18.88 11.96 o -11 1 1 5.31 20.33 16.61 o -10 1 1 318.74 300.34 27.53 o -9 1 1 2929.47 2763.49 67.90 o -8 1 1 47.01 31.94 10.28 o -7 1 1 2956.12 2921.24 83.17 o -6 1 1 1741.41 1790.17 41.41 o -5 1 1 87.43 85.38 10.34 o -4 1 1 16284.32 16522.29 144.16 o -3 1 1 1834.49 1867.59 43.79 o -2 1 1 880.21 859.31 19.63 o -1 1 1 13362.89 15152.69 109.77 o 0 1 1 2577.33 3016.20 225.56 o 1 1 1 14363.85 16558.02 110.18 o 2 1 1 1964.59 2381.61 46.99 o 3 1 1 11711.32 12102.74 118.31 o 4 1 1 2563.32 3055.76 66.79 o 5 1 1 2967.51 3118.54 74.52 o 6 1 1 355.87 390.65 21.03 o 7 1 1 2488.73 2149.17 53.67 o 8 1 1 510.76 526.39 30.49 o 9 1 1 2183.75 2240.07 65.34 o 10 1 1 66.55 95.08 15.39 o 11 1 1 308.66 304.98 28.58 o 12 1 1 43.34 50.47 14.98 o 13 1 1 181.24 217.86 27.94 o 14 1 1 14.72 31.65 14.81 o 15 1 1 32.59 47.92 30.55 o 16 1 1 40.85 34.85 34.85 o 17 1 1 100.63 145.14 31.60 o -18 2 1 1.44 -19.86 30.32 o -17 2 1 85.64 119.36 25.90 o -16 2 1 112.17 146.94 27.82 o -15 2 1 3.15 15.86 20.39 o -14 2 1 103.47 117.85 23.70 o -13 2 1 184.35 186.09 26.89 o -12 2 1 30.56 27.82 17.77 o -11 2 1 640.28 613.86 38.57 o -10 2 1 137.74 128.01 18.24 o -9 2 1 3451.02 3113.55 75.97 o -8 2 1 1414.45 1291.78 45.01 o -7 2 1 40.24 56.57 10.63 o -6 2 1 144.01 123.60 13.01 o -5 2 1 5795.37 5770.35 104.49 o -4 2 1 579.63 525.92 21.95 o -3 2 1 1193.43 1266.11 30.67 o -2 2 1 240.06 315.32 15.97 o -1 2 1 1936.01 2354.95 57.62 o 0 2 1 2309.31 2707.49 40.14 o 1 2 1 1837.21 2244.77 53.78 o 2 2 1 486.77 596.96 21.03 o 3 2 1 4.41 -4.47 10.63 o 4 2 1 2324.41 2734.86 70.74 o 5 2 1 1423.21 1190.66 36.18 o 6 2 1 25.17 13.24 9.35 o 7 2 1 4164.43 4356.13 111.40 o 8 2 1 378.58 367.48 25.38 o 9 2 1 158.74 166.05 21.61 o 10 2 1 5.80 -10.28 19.69 o 11 2 1 336.42 319.45 29.68 o 12 2 1 172.00 173.43 28.23 o 13 2 1 304.98 298.77 32.82 o 14 2 1 0.75 10.11 31.19 o 15 2 1 463.42 531.27 46.81 o 16 2 1 5.71 5.98 36.36 o 17 2 1 55.69 116.80 27.53 o -17 3 1 41.96 59.24 44.14 o -16 3 1 0.36 -11.85 31.31 o -15 3 1 468.29 524.01 48.44 o -14 3 1 16.13 10.22 28.98 o -13 3 1 86.57 114.83 20.85 o -12 3 1 91.68 111.40 21.43 o -11 3 1 4.55 31.31 19.92 o -10 3 1 798.68 742.97 42.05 o -9 3 1 248.49 -20.50 20.50 o -8 3 1 30.17 17.77 20.56 o -7 3 1 6160.11 6006.15 137.88 o -6 3 1 919.70 996.26 38.45 o -5 3 1 1912.84 2080.05 50.76 o -4 3 1 357.29 518.72 24.57 o -3 3 1 224.48 215.19 15.80 o -2 3 1 1528.39 1766.59 44.95 o -1 3 1 540.05 670.25 27.07 o 0 3 1 1226.29 1418.32 25.73 o 1 3 1 2820.23 3269.26 79.05 o 2 3 1 488.88 577.91 24.39 o 3 3 1 25.31 13.07 6.16 o 4 3 1 153.53 155.77 15.04 o 5 3 1 37.87 68.94 11.56 o 6 3 1 872.55 928.77 37.75 o 7 3 1 61.44 70.39 13.24 o 8 3 1 305.13 320.78 28.92 o 9 3 1 1269.27 1215.52 54.42 o 10 3 1 0.24 20.97 9.12 o 11 3 1 278.77 279.25 30.78 o 12 3 1 3.57 27.24 22.25 o 13 3 1 93.21 138.29 23.70 o 14 3 1 350.10 375.09 39.55 o 15 3 1 42.61 -42.52 42.52 o 16 3 1 16.63 18.82 28.75 o -16 4 1 0.23 38.91 35.49 o -15 4 1 1.16 11.96 22.42 o -14 4 1 21.49 47.10 18.99 o -13 4 1 110.49 76.67 25.03 o -12 4 1 74.80 75.45 21.08 o -11 4 1 174.74 189.29 27.41 o -10 4 1 12.19 24.10 24.10 o -9 4 1 475.09 458.96 33.51 o -8 4 1 803.60 780.55 42.28 o -7 4 1 0.37 -3.19 15.22 o -6 4 1 1154.20 1069.62 44.32 o -5 4 1 355.22 178.83 20.91 o -4 4 1 183.30 188.18 19.11 o -3 4 1 123.06 66.79 13.94 o -2 4 1 1.76 21.95 10.45 o -1 4 1 3891.53 4423.45 110.47 o 0 4 1 1158.26 1474.33 74.95 o 1 4 1 559.98 647.14 30.96 o 2 4 1 446.01 432.47 25.32 o 3 4 1 1501.03 1608.32 48.73 o 4 4 1 42.80 54.60 12.78 o 5 4 1 413.59 427.01 29.56 o 6 4 1 255.65 313.00 26.31 o 7 4 1 507.32 525.52 33.69 o 8 4 1 369.86 355.69 29.68 o 9 4 1 101.50 125.69 20.79 o 10 4 1 161.65 189.34 24.92 o 11 4 1 71.15 78.24 20.85 o 12 4 1 174.73 149.15 28.58 o 13 4 1 140.76 176.91 31.48 o 14 4 1 0.25 -22.77 25.50 o 15 4 1 147.33 174.01 34.33 o 16 4 1 18.45 20.04 30.61 o -15 5 1 116.31 156.64 26.54 o -14 5 1 10.49 18.18 27.82 o -13 5 1 95.50 101.70 24.97 o -12 5 1 72.67 99.96 25.27 o -11 5 1 0.57 0.00 26.66 o -10 5 1 223.81 244.70 29.56 o -9 5 1 278.86 308.18 33.57 o -8 5 1 787.69 782.87 46.41 o -7 5 1 934.38 885.27 45.83 o -6 5 1 1.49 -18.18 18.18 o -5 5 1 152.14 132.02 18.24 o -4 5 1 310.26 218.04 23.23 o -3 5 1 43.86 32.76 20.73 o -2 5 1 786.80 868.89 44.32 o -1 5 1 978.17 1057.13 45.59 o 0 5 1 2548.22 2707.63 89.97 o 1 5 1 1765.66 1821.25 58.31 o 2 5 1 15.42 25.27 17.89 o 3 5 1 877.46 932.84 45.25 o 4 5 1 693.08 609.97 37.40 o 5 5 1 610.04 698.48 40.25 o 6 5 1 206.45 202.35 24.10 o 7 5 1 37.43 55.18 13.36 o 8 5 1 277.21 256.37 31.42 o 9 5 1 516.36 476.09 37.87 o 10 5 1 0.04 -9.47 25.03 o 11 5 1 101.75 128.71 25.50 o 12 5 1 111.05 96.41 26.83 o 13 5 1 0.77 0.00 28.46 o 14 5 1 12.90 44.14 27.47 o 15 5 1 4.54 6.74 24.28 o -14 6 1 82.56 144.45 34.09 o -13 6 1 36.52 31.54 30.20 o -12 6 1 49.44 53.20 36.94 o -11 6 1 263.89 255.79 36.24 o -10 6 1 22.10 15.74 30.09 o -9 6 1 474.80 492.12 41.59 o -8 6 1 844.14 775.90 52.97 o -7 6 1 9.30 17.83 23.64 o -6 6 1 729.35 675.71 48.32 o -5 6 1 48.09 20.73 28.46 o -4 6 1 662.57 654.17 41.12 o -3 6 1 19.40 32.64 20.79 o -2 6 1 492.67 469.88 41.18 o -1 6 1 108.99 120.17 22.94 o 0 6 1 598.18 546.74 27.67 o 1 6 1 179.21 211.01 26.48 o 2 6 1 1659.87 1628.01 62.44 o 3 6 1 22.65 3.95 27.70 o 4 6 1 111.19 126.21 21.95 o 5 6 1 150.82 130.74 22.13 o 6 6 1 12.53 -21.84 26.54 o 7 6 1 278.73 291.45 31.54 o 8 6 1 106.68 97.52 26.48 o 9 6 1 60.56 56.75 35.37 o 10 6 1 733.79 776.72 56.98 o 11 6 1 17.45 -5.69 33.80 o 12 6 1 73.81 37.00 37.00 o 13 6 1 78.09 26.19 26.19 o -12 7 1 84.79 110.06 26.48 o -11 7 1 18.35 25.32 29.68 o -10 7 1 257.79 267.23 38.10 o -9 7 1 189.00 214.43 33.98 o -8 7 1 322.31 308.76 35.89 o -7 7 1 511.13 531.15 43.04 o -6 7 1 18.39 -10.05 31.89 o -5 7 1 3.54 -4.88 23.41 o -4 7 1 668.30 610.20 46.46 o -3 7 1 52.13 84.91 20.91 o -2 7 1 20.20 0.00 22.42 o -1 7 1 1.13 -18.18 32.18 o 0 7 1 21.22 37.56 22.22 o 1 7 1 17.90 32.82 26.14 o 2 7 1 255.97 263.69 31.36 o 3 7 1 15.72 0.00 28.23 o 4 7 1 3.63 4.88 29.56 o 5 7 1 0.23 -9.93 15.74 o 6 7 1 646.40 607.00 47.97 o 7 7 1 2.37 21.66 31.48 o 8 7 1 475.27 471.97 46.35 o 9 7 1 58.69 23.70 34.62 o 10 7 1 33.83 56.11 21.55 o 11 7 1 168.80 259.27 37.00 o -9 8 1 1.26 19.81 30.20 o -8 8 1 140.59 152.35 28.05 o -7 8 1 4.70 -33.40 33.40 o -6 8 1 277.33 353.54 39.32 o -5 8 1 30.02 35.20 28.75 o -4 8 1 41.20 60.81 23.00 o -3 8 1 169.53 199.57 34.79 o -2 8 1 223.82 230.12 35.49 o -1 8 1 177.61 165.01 32.99 o 0 8 1 207.12 191.58 22.67 o 1 8 1 9.72 -10.92 31.83 o 2 8 1 442.84 468.83 44.49 o 3 8 1 19.48 0.00 33.57 o 4 8 1 576.37 448.68 51.29 o 5 8 1 52.31 17.66 36.77 o 6 8 1 3.06 -12.02 31.89 o 7 8 1 68.27 62.84 23.52 o 8 8 1 170.92 192.60 35.60 o -18 0 2 68.81 58.49 22.48 o -16 0 2 60.73 111.52 24.74 o -14 0 2 492.60 483.47 41.53 o -12 0 2 30.72 29.33 20.73 o -10 0 2 54.32 45.30 12.49 o -8 0 2 377.37 405.52 23.64 o -6 0 2 320.96 204.15 15.57 o -4 0 2 185.82 162.57 10.63 o -2 0 2 3521.59 3410.40 53.72 o 0 0 2 1111.25 1223.07 55.76 o 2 0 2 46227.70 41260.38 818.19 o 4 0 2 26666.74 27117.49 201.08 o 6 0 2 67.75 90.61 11.56 o 8 0 2 198.76 191.84 19.52 o 10 0 2 189.54 204.33 21.84 o 12 0 2 904.96 790.66 48.96 o 14 0 2 23.59 14.93 25.90 o 16 0 2 15.77 0.00 24.86 o -18 1 2 60.07 78.76 26.66 o -17 1 2 2.90 30.09 19.92 o -16 1 2 474.67 514.31 44.78 o -15 1 2 0.03 15.10 23.00 o -14 1 2 16.86 22.83 18.82 o -13 1 2 148.10 130.22 23.52 o -12 1 2 180.27 134.40 21.43 o -11 1 2 2.27 -9.93 17.19 o -10 1 2 1106.10 990.92 43.33 o -9 1 2 265.83 262.41 22.30 o -8 1 2 5930.43 5732.59 124.93 o -7 1 2 1.72 6.16 6.16 o -6 1 2 2537.20 2336.83 66.97 o -5 1 2 1625.08 1541.06 35.14 o -4 1 2 0.96 18.30 12.89 o -3 1 2 958.98 1121.31 26.25 o -2 1 2 15710.92 16184.90 131.90 o -1 1 2 1786.18 1968.48 40.66 o 0 1 2 31077.65 31163.06 1023.21 o 1 1 2 4143.73 4394.00 63.77 o 2 1 2 903.12 1045.52 24.92 o 3 1 2 100.28 135.10 11.15 o 4 1 2 2922.73 3002.26 70.39 o 5 1 2 374.02 318.86 18.93 o 6 1 2 2341.96 2308.89 52.91 o 7 1 2 328.59 363.06 23.81 o 8 1 2 1075.57 992.02 42.92 o 9 1 2 20.27 21.43 8.65 o 10 1 2 755.46 731.53 40.48 o 11 1 2 226.33 167.04 26.14 o 12 1 2 0.16 0.00 14.35 o 13 1 2 47.81 73.76 20.56 o 14 1 2 167.50 292.55 32.29 o 15 1 2 17.07 16.49 31.60 o 16 1 2 39.57 -17.77 42.34 o 17 1 2 1.89 -6.45 30.84 o -18 2 2 68.05 94.38 25.67 o -17 2 2 1.55 18.59 23.99 o -16 2 2 135.41 161.99 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