#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/96/2219672.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_2219672_Fobs loop_ _publ_author_name 'Liu, Yong-Hong' 'Ye, Jun' 'Liu, Xiao-Lan' 'Liu, Wen-Long' 'Shi, Yao-Cheng' _publ_section_title ; (E)-1-Ferrocenyl-3-(3-nitrophenyl)prop-2-en-1-one ; _journal_coeditor_code OM2257 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1241 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.038 _cell_angle_beta 81.562 _cell_angle_gamma 83.565 _cell_length_a 5.8691 _cell_length_b 10.8636 _cell_length_c 12.6193 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.8412 _[local]_cod_data_source_file om2257Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YJ112_0m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 131.82 _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' 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 1738.30 1873.87 134.56 o 2 0 0 548.13 576.08 19.44 o 3 0 0 57.29 40.57 2.40 o 4 0 0 559.51 564.47 11.62 o 5 0 0 22.38 21.74 2.24 o 6 0 0 65.38 61.78 4.98 o -6 1 0 371.11 310.63 10.75 o -5 1 0 0.95 0.00 1.26 o -4 1 0 513.91 451.22 54.04 o -3 1 0 311.26 327.05 14.09 o -2 1 0 1986.09 2118.67 25.21 o -1 1 0 1782.11 1849.71 47.84 o 0 1 0 201.37 227.06 27.79 o 1 1 0 171.57 204.30 4.81 o 2 1 0 1048.71 1112.77 74.70 o 3 1 0 160.79 154.03 7.75 o 4 1 0 723.87 768.09 70.65 o 5 1 0 167.25 176.10 32.99 o 6 1 0 50.42 31.11 16.34 o -5 2 0 37.55 34.86 4.37 o -4 2 0 523.44 525.70 49.17 o -3 2 0 355.83 435.73 20.20 o -2 2 0 10.83 6.68 0.66 o -1 2 0 56.61 73.63 2.10 o 0 2 0 3085.82 3107.59 11.16 o 1 2 0 308.48 342.73 12.01 o 2 2 0 1945.82 1898.11 61.31 o 3 2 0 325.63 353.25 8.11 o 4 2 0 100.54 104.72 3.79 o 5 2 0 843.15 912.09 149.86 o 6 2 0 0.28 1.48 1.59 o -6 3 0 104.77 128.54 8.39 o -5 3 0 14.68 8.56 2.71 o -4 3 0 655.06 551.79 51.29 o -3 3 0 319.98 439.74 38.11 o -2 3 0 3712.05 4244.67 27.13 o -1 3 0 203.96 269.87 22.11 o 0 3 0 1417.19 1536.62 41.22 o 1 3 0 2.58 1.80 0.38 o 2 3 0 609.62 556.14 43.85 o 3 3 0 2949.41 2889.40 160.04 o 4 3 0 231.80 252.64 5.94 o 5 3 0 2.30 3.58 1.55 o 6 3 0 0.23 0.00 1.35 o -6 4 0 166.12 181.66 9.61 o -5 4 0 3.93 2.21 1.08 o -4 4 0 110.85 128.56 11.67 o -3 4 0 559.27 619.34 8.95 o -2 4 0 723.88 821.76 46.43 o -1 4 0 1575.00 1795.89 82.38 o 0 4 0 188.21 221.81 7.98 o 1 4 0 248.40 268.38 12.35 o 2 4 0 886.72 872.59 27.02 o 3 4 0 388.21 350.06 25.47 o 4 4 0 256.69 292.02 6.55 o 5 4 0 598.50 538.15 39.63 o 6 4 0 38.49 33.49 5.59 o -6 5 0 92.72 93.93 7.43 o -5 5 0 165.36 121.66 9.74 o -4 5 0 318.79 331.51 23.37 o -3 5 0 321.22 346.32 10.49 o -2 5 0 889.00 970.96 38.62 o -1 5 0 746.74 811.15 16.99 o 0 5 0 144.24 142.99 2.63 o 1 5 0 1161.34 1050.92 139.26 o 2 5 0 242.72 229.85 4.13 o 3 5 0 1045.17 937.80 106.06 o 4 5 0 0.20 0.70 1.15 o 5 5 0 399.10 419.84 11.93 o 6 5 0 196.67 220.46 12.76 o -5 6 0 89.89 90.13 6.99 o -4 6 0 116.07 121.83 4.90 o -3 6 0 45.14 50.64 3.27 o -2 6 0 350.93 373.19 15.07 o -1 6 0 486.35 528.36 14.80 o 0 6 0 862.32 893.55 27.00 o 1 6 0 507.84 522.18 23.99 o 2 6 0 0.89 0.66 0.54 o 3 6 0 286.92 290.36 15.82 o 4 6 0 108.33 133.37 12.23 o 5 6 0 521.28 559.12 23.59 o 6 6 0 492.43 511.87 19.14 o -5 7 0 56.76 69.19 4.24 o -4 7 0 108.39 121.43 6.29 o -3 7 0 440.54 496.30 19.31 o -2 7 0 68.04 73.88 3.72 o -1 7 0 403.42 401.42 31.81 o 0 7 0 9.54 8.08 1.02 o 1 7 0 541.57 570.97 24.41 o 2 7 0 25.99 22.43 1.46 o 3 7 0 223.82 217.37 5.50 o 4 7 0 327.72 389.67 26.00 o 5 7 0 165.38 159.82 9.70 o 6 7 0 47.63 56.45 7.43 o -4 8 0 95.54 106.32 5.34 o -3 8 0 255.85 304.14 31.63 o -2 8 0 295.89 329.88 36.35 o -1 8 0 86.01 100.42 11.40 o 0 8 0 54.80 56.20 3.24 o 1 8 0 291.28 284.81 18.63 o 2 8 0 15.65 15.75 1.59 o 3 8 0 27.89 28.50 3.28 o 4 8 0 37.57 36.52 5.24 o 5 8 0 97.34 84.15 7.60 o -4 9 0 148.57 159.83 12.32 o -3 9 0 27.04 29.60 3.29 o -2 9 0 34.07 32.12 3.00 o -1 9 0 100.52 107.09 12.06 o 0 9 0 16.64 14.20 1.91 o 1 9 0 280.20 295.56 21.12 o 2 9 0 69.44 62.51 7.18 o 3 9 0 650.90 720.13 29.14 o 4 9 0 110.69 115.95 8.65 o 5 9 0 212.21 210.15 11.88 o -3 10 0 395.06 441.20 43.60 o -2 10 0 20.15 22.29 5.24 o -1 10 0 441.77 428.11 39.28 o 0 10 0 2.81 3.58 1.57 o 1 10 0 242.03 272.49 19.35 o 2 10 0 177.53 182.58 13.40 o 3 10 0 223.92 246.93 11.80 o 4 10 0 66.78 75.41 7.60 o -2 11 0 27.54 27.80 3.23 o -1 11 0 168.67 161.66 14.16 o 0 11 0 80.03 79.76 4.89 o 1 11 0 660.62 641.21 23.94 o 2 11 0 337.70 384.38 14.33 o 3 11 0 1.89 0.70 3.06 o -1 12 0 163.82 174.19 19.88 o 0 12 0 10.83 11.50 2.35 o 1 12 0 136.19 131.50 10.66 o -1 -12 1 21.56 25.52 3.08 o 0 -12 1 229.92 229.60 7.75 o 1 -12 1 6.49 6.46 2.31 o -3 -11 1 61.61 65.45 7.25 o -2 -11 1 264.89 287.68 8.17 o -1 -11 1 57.40 56.45 6.73 o 0 -11 1 238.99 236.10 7.41 o 1 -11 1 8.04 8.45 2.22 o 2 -11 1 22.00 24.15 3.28 o -4 -10 1 72.57 76.81 7.51 o -3 -10 1 284.07 304.38 28.01 o -2 -10 1 218.83 223.80 6.77 o -1 -10 1 14.40 16.20 1.82 o 0 -10 1 432.05 421.84 9.00 o 1 -10 1 13.12 15.16 2.50 o 2 -10 1 1192.62 1342.30 109.53 o 3 -10 1 401.26 410.73 55.84 o -5 -9 1 53.06 57.15 7.51 o -4 -9 1 219.79 212.68 11.45 o -3 -9 1 43.33 44.53 3.33 o -2 -9 1 208.00 193.00 13.88 o -1 -9 1 6.76 8.78 1.38 o 0 -9 1 331.45 333.34 11.10 o 1 -9 1 36.42 41.79 4.59 o 2 -9 1 62.34 65.53 8.78 o 3 -9 1 129.26 134.79 16.03 o 4 -9 1 144.70 179.54 10.14 o -5 -8 1 184.00 184.20 11.45 o -4 -8 1 229.49 256.94 24.38 o -3 -8 1 14.62 13.01 2.04 o -2 -8 1 342.18 354.20 9.59 o -1 -8 1 1.89 1.92 0.86 o 0 -8 1 52.53 67.45 3.09 o 1 -8 1 13.16 13.85 1.93 o 2 -8 1 485.31 520.37 53.83 o 3 -8 1 231.66 250.30 32.81 o 4 -8 1 95.59 113.08 5.62 o -5 -7 1 178.97 176.16 10.92 o -4 -7 1 388.76 429.97 32.90 o -3 -7 1 99.81 105.58 6.90 o -2 -7 1 203.93 200.60 6.65 o -1 -7 1 1.72 1.19 1.33 o 0 -7 1 2578.96 2851.93 50.80 o 1 -7 1 211.02 230.00 10.94 o 2 -7 1 276.31 292.66 8.96 o 3 -7 1 179.22 185.71 7.43 o 4 -7 1 30.25 36.33 3.32 o 5 -7 1 95.40 109.81 5.35 o -6 -6 1 340.92 377.04 16.25 o -5 -6 1 189.14 198.24 11.45 o -4 -6 1 372.49 358.76 23.77 o -3 -6 1 75.93 72.89 6.64 o -2 -6 1 26.07 20.43 1.37 o -1 -6 1 709.90 731.70 32.93 o 0 -6 1 35.41 29.81 1.63 o 1 -6 1 298.01 316.26 12.98 o 2 -6 1 269.18 289.15 6.69 o 3 -6 1 240.66 263.99 7.01 o 4 -6 1 248.49 281.43 7.58 o 5 -6 1 7.36 9.87 2.00 o -6 -5 1 276.51 276.41 24.86 o -5 -5 1 9.76 12.28 2.20 o -4 -5 1 379.18 417.77 22.46 o -3 -5 1 17.25 17.05 3.15 o -2 -5 1 3449.60 3278.02 92.50 o -1 -5 1 132.77 112.47 2.56 o 0 -5 1 420.49 441.43 5.99 o 1 -5 1 1220.46 1425.83 67.30 o 2 -5 1 1597.14 2054.99 94.82 o 3 -5 1 199.89 248.53 6.61 o 4 -5 1 2.01 1.33 1.18 o 5 -5 1 254.58 220.23 19.27 o 6 -5 1 4.40 9.00 3.41 o -6 -4 1 159.74 159.42 32.59 o -5 -4 1 6.90 8.23 1.82 o -4 -4 1 1002.31 1164.67 96.16 o -3 -4 1 1515.50 1675.99 40.59 o -2 -4 1 365.08 327.30 17.59 o -1 -4 1 298.87 308.26 6.07 o 0 -4 1 1734.18 1835.60 20.83 o 1 -4 1 1483.93 1758.39 93.06 o 2 -4 1 871.26 1048.50 23.70 o 3 -4 1 1047.48 1145.46 12.85 o 4 -4 1 7.01 5.92 1.42 o 5 -4 1 75.22 83.07 9.44 o 6 -4 1 5.52 3.84 2.71 o -6 -3 1 66.46 62.68 15.51 o -5 -3 1 758.54 816.79 96.99 o -4 -3 1 4.24 4.85 1.44 o -3 -3 1 1648.19 1635.15 34.65 o -2 -3 1 368.53 348.49 10.44 o -1 -3 1 1880.91 1826.05 7.96 o 0 -3 1 5.11 5.40 0.57 o 1 -3 1 1007.33 1129.98 19.92 o 2 -3 1 4.65 8.72 1.92 o 3 -3 1 931.57 1170.38 47.33 o 4 -3 1 107.32 85.37 3.61 o 5 -3 1 418.10 320.60 35.17 o 6 -3 1 58.30 51.82 5.59 o -6 -2 1 84.97 90.88 15.77 o -5 -2 1 360.35 377.45 43.38 o -4 -2 1 717.03 819.24 55.49 o -3 -2 1 689.14 702.90 8.34 o -2 -2 1 1047.39 1047.80 30.63 o -1 -2 1 1628.90 1784.91 23.96 o 0 -2 1 54.94 68.21 2.34 o 1 -2 1 3880.09 4584.77 39.77 o 2 -2 1 53.72 57.80 2.42 o 3 -2 1 25.88 11.24 1.06 o 4 -2 1 0.16 0.04 0.68 o 5 -2 1 577.75 639.09 15.73 o 6 -2 1 76.71 54.18 5.59 o -6 -1 1 218.59 134.72 104.24 o -5 -1 1 669.06 764.83 147.10 o -4 -1 1 82.97 102.33 10.57 o -3 -1 1 725.06 634.22 33.11 o -2 -1 1 162.81 162.37 3.33 o -1 -1 1 2050.31 2322.65 125.00 o 0 -1 1 391.49 466.14 7.26 o 1 -1 1 4579.13 5465.30 89.90 o 2 -1 1 79.53 58.40 5.88 o 3 -1 1 1009.46 1096.76 17.77 o 4 -1 1 12.86 10.60 1.60 o 5 -1 1 1291.23 1344.29 52.56 o -6 0 1 20.79 15.99 3.32 o -5 0 1 1014.11 1102.65 166.89 o -4 0 1 5.76 5.46 1.30 o -3 0 1 297.75 250.40 12.55 o -2 0 1 417.26 389.87 16.84 o -1 0 1 17376.17 11772.01 69.20 o 0 0 1 343.27 386.18 3.01 o 1 0 1 10806.66 8771.94 194.68 o 2 0 1 3.17 4.92 3.62 o 3 0 1 356.83 360.24 9.26 o 4 0 1 12.65 19.28 1.49 o 5 0 1 133.53 189.79 8.39 o 6 0 1 173.03 145.92 7.17 o -6 1 1 1.89 2.27 2.27 o -5 1 1 101.03 111.61 17.87 o -4 1 1 165.79 170.35 13.11 o -3 1 1 385.51 350.27 13.41 o -2 1 1 332.88 361.36 4.93 o -1 1 1 2935.20 3059.09 43.96 o 0 1 1 1051.80 1058.51 7.86 o 1 1 1 3205.49 3193.95 71.72 o 2 1 1 822.50 830.89 31.66 o 3 1 1 607.17 652.66 35.87 o 4 1 1 1080.36 1033.73 47.11 o 5 1 1 2.56 8.08 1.64 o 6 1 1 24.32 30.83 7.73 o -6 2 1 6.69 2.80 2.27 o -5 2 1 946.18 1022.43 20.36 o -4 2 1 50.97 39.81 3.08 o -3 2 1 219.35 173.44 7.31 o -2 2 1 347.97 418.36 7.40 o -1 2 1 812.90 868.95 17.87 o 0 2 1 635.50 704.85 39.18 o 1 2 1 953.29 980.58 41.13 o 2 2 1 345.70 330.20 14.81 o 3 2 1 1099.72 1086.95 45.50 o 4 2 1 1309.99 1240.92 85.63 o 5 2 1 20.72 26.54 2.42 o 6 2 1 471.54 472.01 105.82 o -6 3 1 0.01 0.00 1.83 o -5 3 1 451.24 444.15 13.37 o -4 3 1 1.89 1.55 0.90 o -3 3 1 1737.21 1981.59 130.00 o -2 3 1 470.48 521.88 26.21 o -1 3 1 1857.67 1815.66 14.07 o 0 3 1 1883.60 2168.03 52.78 o 1 3 1 3913.21 4220.10 35.97 o 2 3 1 1074.81 1091.37 98.67 o 3 3 1 422.79 412.36 27.66 o 4 3 1 894.51 999.34 28.53 o 5 3 1 67.02 65.28 7.08 o 6 3 1 155.33 158.00 35.08 o -6 4 1 6.80 12.67 3.67 o -5 4 1 1.01 2.53 2.18 o -4 4 1 2.70 2.16 1.08 o -3 4 1 872.45 912.73 25.78 o -2 4 1 124.19 121.51 3.63 o -1 4 1 73.21 86.96 3.54 o 0 4 1 65.63 58.33 1.46 o 1 4 1 1062.24 1158.62 34.86 o 2 4 1 926.01 813.37 41.63 o 3 4 1 46.84 50.20 4.01 o 4 4 1 692.98 663.06 8.94 o 5 4 1 56.02 61.12 5.29 o 6 4 1 73.38 78.20 7.60 o -6 5 1 0.48 2.10 2.53 o -5 5 1 385.83 392.51 13.72 o -4 5 1 0.50 0.84 1.09 o -3 5 1 743.60 810.76 31.41 o -2 5 1 1146.19 1367.72 35.56 o -1 5 1 655.58 572.04 52.28 o 0 5 1 438.89 417.27 6.80 o 1 5 1 120.51 127.07 10.38 o 2 5 1 745.64 733.26 27.73 o 3 5 1 56.61 52.39 5.40 o 4 5 1 494.87 486.03 38.23 o 5 5 1 407.62 479.91 9.31 o 6 5 1 726.52 841.29 23.59 o -5 6 1 86.43 90.22 8.83 o -4 6 1 4.57 10.19 1.82 o -3 6 1 200.38 200.76 11.58 o -2 6 1 732.01 745.09 32.72 o -1 6 1 174.69 139.92 6.79 o 0 6 1 1096.09 1049.18 26.88 o 1 6 1 121.18 123.47 4.12 o 2 6 1 1004.92 1061.55 57.16 o 3 6 1 7.65 7.10 1.07 o 4 6 1 189.88 228.03 22.63 o 5 6 1 814.10 837.88 20.80 o 6 6 1 237.36 280.49 14.07 o -5 7 1 72.52 62.09 4.59 o -4 7 1 455.68 476.17 9.85 o -3 7 1 83.58 100.88 5.46 o -2 7 1 39.10 38.26 6.29 o -1 7 1 36.72 35.92 2.31 o 0 7 1 578.66 563.46 27.03 o 1 7 1 233.23 241.52 17.38 o 2 7 1 435.08 426.84 16.17 o 3 7 1 423.90 389.46 67.86 o 4 7 1 57.99 51.73 5.16 o 5 7 1 33.20 36.79 5.24 o 6 7 1 212.75 215.04 12.58 o -4 8 1 212.85 250.14 20.93 o -3 8 1 68.62 62.63 4.94 o -2 8 1 120.49 131.69 20.67 o -1 8 1 104.77 94.02 8.74 o 0 8 1 371.00 365.83 19.50 o 1 8 1 0.94 1.42 0.81 o 2 8 1 195.54 214.64 18.24 o 3 8 1 15.75 17.18 2.04 o 4 8 1 232.09 215.04 10.22 o 5 8 1 76.83 83.27 7.60 o -4 9 1 163.45 175.61 6.73 o -3 9 1 60.56 73.27 9.92 o -2 9 1 257.88 272.54 43.78 o -1 9 1 5.27 6.66 1.53 o 0 9 1 488.73 444.98 17.08 o 1 9 1 585.59 640.13 48.61 o 2 9 1 538.93 579.06 41.01 o 3 9 1 316.39 318.06 12.50 o 4 9 1 211.52 205.34 10.57 o 5 9 1 11.99 21.32 4.72 o -3 10 1 0.15 0.00 1.57 o -2 10 1 186.46 175.48 18.79 o -1 10 1 73.91 68.29 11.62 o 0 10 1 87.61 86.92 3.89 o 1 10 1 18.08 16.69 1.98 o 2 10 1 270.75 277.07 54.00 o 3 10 1 259.03 291.58 12.84 o 4 10 1 373.56 348.12 14.24 o -2 11 1 14.92 13.70 2.80 o -1 11 1 12.49 11.09 2.11 o 0 11 1 875.49 803.86 48.23 o 1 11 1 370.65 357.44 28.84 o 2 11 1 110.20 77.78 38.80 o 3 11 1 406.51 451.23 16.17 o 4 11 1 36.74 44.21 6.20 o -1 12 1 434.33 403.11 30.15 o 0 12 1 134.69 128.21 5.48 o 1 12 1 115.00 98.30 6.64 o -1 -12 2 109.58 107.47 11.62 o 0 -12 2 33.19 28.59 3.36 o -3 -11 2 215.63 216.09 11.71 o -2 -11 2 44.16 44.98 3.91 o -1 -11 2 245.53 250.46 21.28 o 0 -11 2 0.43 1.42 1.59 o 1 -11 2 139.52 152.75 14.24 o 2 -11 2 18.52 20.67 3.13 o -4 -10 2 4.29 2.97 3.23 o -3 -10 2 151.26 145.18 9.39 o -2 -10 2 12.67 14.89 2.44 o -1 -10 2 294.41 284.79 13.65 o 0 -10 2 27.08 26.72 2.89 o 1 -10 2 350.01 347.20 22.89 o 2 -10 2 67.68 68.59 11.01 o 3 -10 2 407.25 417.49 38.10 o -4 -9 2 85.45 98.36 15.16 o -3 -9 2 119.30 110.50 6.68 o -2 -9 2 0.03 0.10 1.33 o -1 -9 2 297.83 255.65 49.68 o 0 -9 2 74.51 84.98 4.24 o 1 -9 2 322.71 335.15 12.23 o 2 -9 2 187.49 190.66 19.57 o 3 -9 2 37.56 47.81 4.00 o 4 -9 2 221.36 220.46 9.96 o -5 -8 2 311.11 317.71 14.68 o -4 -8 2 69.82 76.13 4.53 o -3 -8 2 803.68 861.56 79.30 o -2 -8 2 105.42 106.11 8.76 o -1 -8 2 19.26 12.55 4.54 o 0 -8 2 7.08 8.10 1.25 o 1 -8 2 242.12 255.59 6.83 o 2 -8 2 167.42 177.43 16.12 o 3 -8 2 124.35 135.19 10.88 o 4 -8 2 226.97 247.15 10.31 o -5 -7 2 620.64 634.44 14.46 o -4 -7 2 105.87 110.99 11.18 o -3 -7 2 254.93 242.10 15.95 o -2 -7 2 282.22 283.63 10.11 o -1 -7 2 742.24 729.08 7.74 o 0 -7 2 27.83 26.78 1.78 o 1 -7 2 217.44 239.94 12.71 o 2 -7 2 64.89 66.70 3.73 o 3 -7 2 76.27 89.14 7.43 o 4 -7 2 0.79 2.99 1.60 o 5 -7 2 1.81 2.58 3.06 o -6 -6 2 15.37 17.52 3.02 o -5 -6 2 203.26 208.63 7.17 o -4 -6 2 0.54 0.78 1.39 o -3 -6 2 88.86 95.06 5.55 o -2 -6 2 16.19 15.48 1.24 o -1 -6 2 610.57 630.97 21.03 o 0 -6 2 437.28 456.76 14.16 o 1 -6 2 602.99 664.30 43.26 o 2 -6 2 708.72 753.73 19.31 o 3 -6 2 896.62 970.87 57.85 o 4 -6 2 108.84 124.43 5.46 o 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