#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/26/2232656.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_2232656_Fobs loop_ _publ_author_name 'Zhu, Bei-Bei' 'Shi, Yao-Cheng' 'Zhang, Feng-Min' 'Yuan, Li-Min' 'Li, Qian-Kun' _publ_section_title ; Ethyl (Z)-4-ferrocenyl-2-(4-hydroxyanilino)-4-oxobutenoate ; _journal_coeditor_code FJ2460 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1761 _journal_volume 67 _journal_year 2011 _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 95.430 _cell_angle_gamma 90.000 _cell_length_a 15.3982 _cell_length_b 11.5131 _cell_length_c 10.9413 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.8117 _[local]_cod_data_source_file fj2460Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.66 _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 12434.67 12068.82 169.75 o 2 0 0 194.70 236.74 8.83 o 3 0 0 401.47 346.72 12.34 o 4 0 0 14813.36 16106.57 81.45 o 5 0 0 12162.18 12519.69 80.31 o 6 0 0 4731.85 4830.02 59.64 o 7 0 0 619.45 597.64 22.82 o 8 0 0 4860.99 5229.29 68.73 o 9 0 0 3976.47 4171.59 67.47 o 10 0 0 4608.00 5128.36 80.73 o 11 0 0 3837.43 4173.79 96.43 o 12 0 0 912.54 993.32 49.88 o 13 0 0 35.96 38.02 18.59 o 14 0 0 1280.52 1388.28 65.83 o 15 0 0 1899.51 1911.42 66.30 o 16 0 0 286.54 298.60 35.54 o 17 0 0 698.00 734.30 46.71 o 18 0 0 122.10 116.10 24.87 o 1 1 0 355.82 379.92 7.87 o 2 1 0 12906.43 12135.00 211.37 o 3 1 0 16770.13 15818.54 292.47 o 4 1 0 110.40 133.14 8.67 o 5 1 0 1023.23 1169.96 38.62 o 6 1 0 7.01 4.14 13.96 o 7 1 0 965.24 733.01 513.09 o 8 1 0 6131.69 6548.79 75.46 o 9 1 0 5810.96 6277.75 120.51 o 10 1 0 69.26 86.92 13.63 o 11 1 0 25.47 38.64 13.74 o 12 1 0 1462.37 1484.39 58.01 o 13 1 0 816.88 909.37 79.18 o 14 1 0 665.75 634.99 38.49 o 15 1 0 510.73 531.73 53.46 o 16 1 0 24.21 20.13 20.66 o 17 1 0 445.51 465.98 37.32 o 18 1 0 64.50 0.48 20.62 o 0 2 0 19229.40 19465.97 401.38 o 1 2 0 15943.91 15486.48 253.43 o 2 2 0 4339.66 4724.19 35.58 o 3 2 0 15858.88 15751.81 341.44 o 4 2 0 12.08 36.88 7.11 o 5 2 0 1881.98 1741.66 30.92 o 6 2 0 1093.39 1110.41 57.94 o 7 2 0 230.23 305.87 32.34 o 8 2 0 1574.15 1764.08 40.35 o 9 2 0 909.99 904.41 31.78 o 10 2 0 4905.94 5120.68 106.78 o 11 2 0 602.24 655.69 32.66 o 12 2 0 110.02 123.20 18.77 o 13 2 0 11.15 7.80 13.70 o 14 2 0 591.99 574.50 52.58 o 15 2 0 1650.71 1592.23 60.56 o 16 2 0 623.94 600.18 85.99 o 17 2 0 18.13 3.53 14.53 o 18 2 0 30.37 12.41 20.23 o 1 3 0 1078.68 1233.19 41.97 o 2 3 0 877.39 1047.81 20.38 o 3 3 0 10310.30 10614.39 65.54 o 4 3 0 2508.06 2548.04 34.78 o 5 3 0 1741.08 1810.17 32.15 o 6 3 0 136.42 106.71 19.87 o 7 3 0 3611.34 3989.99 56.51 o 8 3 0 584.83 573.54 25.85 o 9 3 0 935.38 984.87 34.88 o 10 3 0 329.72 374.09 83.43 o 11 3 0 73.23 144.91 39.75 o 12 3 0 221.72 271.17 25.78 o 13 3 0 530.55 322.34 269.93 o 14 3 0 184.16 223.38 23.65 o 15 3 0 0.56 11.06 16.77 o 16 3 0 3.00 28.19 24.08 o 17 3 0 212.44 218.15 29.63 o 18 3 0 396.88 353.51 33.98 o 0 4 0 42.57 46.41 9.60 o 1 4 0 366.41 389.04 14.40 o 2 4 0 4449.43 4293.29 45.71 o 3 4 0 3221.24 3201.75 49.51 o 4 4 0 9583.24 9221.03 120.42 o 5 4 0 5544.84 5960.37 79.18 o 6 4 0 585.25 525.63 20.39 o 7 4 0 5202.76 5074.48 87.56 o 8 4 0 425.65 367.51 20.85 o 9 4 0 845.42 852.76 64.41 o 10 4 0 2193.34 2548.96 58.59 o 11 4 0 414.87 338.69 26.03 o 12 4 0 117.49 191.34 22.25 o 13 4 0 92.69 39.74 30.42 o 14 4 0 175.05 197.29 28.35 o 15 4 0 971.75 1002.97 50.85 o 16 4 0 425.44 478.89 37.93 o 17 4 0 128.68 174.79 51.51 o 18 4 0 54.42 36.67 23.66 o 1 5 0 3046.05 2785.11 40.90 o 2 5 0 2418.34 2611.33 39.99 o 3 5 0 3016.86 3275.99 46.48 o 4 5 0 6992.40 7271.67 78.94 o 5 5 0 294.21 331.73 30.38 o 6 5 0 1057.60 1044.68 31.97 o 7 5 0 5981.23 5656.06 82.83 o 8 5 0 4495.40 4241.17 129.31 o 9 5 0 1526.40 1481.78 88.63 o 10 5 0 34.08 11.90 13.81 o 11 5 0 20.94 28.02 14.29 o 12 5 0 480.84 494.30 33.51 o 13 5 0 357.51 410.90 32.19 o 14 5 0 618.44 600.37 40.09 o 15 5 0 27.23 41.65 19.17 o 16 5 0 194.63 143.71 28.07 o 17 5 0 79.26 72.52 26.17 o 0 6 0 3517.59 3692.23 74.24 o 1 6 0 3581.99 3679.65 57.15 o 2 6 0 394.23 429.85 21.47 o 3 6 0 2305.34 2296.65 43.66 o 4 6 0 1634.21 1699.48 83.44 o 5 6 0 20543.00 21098.86 347.41 o 6 6 0 5421.83 5511.29 78.45 o 7 6 0 765.99 854.95 32.33 o 8 6 0 41.45 72.93 14.25 o 9 6 0 911.43 849.06 42.38 o 10 6 0 1510.59 1427.28 48.68 o 11 6 0 1044.42 1301.31 60.01 o 12 6 0 1130.79 1203.42 48.25 o 13 6 0 582.01 609.33 38.77 o 14 6 0 73.05 90.96 20.02 o 15 6 0 326.82 327.67 32.77 o 16 6 0 563.63 513.21 49.79 o 17 6 0 153.62 121.05 25.47 o 1 7 0 226.29 282.70 21.42 o 2 7 0 3456.54 3163.83 53.80 o 3 7 0 6883.91 7087.83 82.93 o 4 7 0 2261.85 2511.39 51.63 o 5 7 0 553.60 595.61 27.61 o 6 7 0 85.47 112.46 14.72 o 7 7 0 1837.70 1746.24 49.08 o 8 7 0 1781.31 1821.38 52.28 o 9 7 0 298.96 295.69 29.89 o 10 7 0 5.06 17.61 13.95 o 11 7 0 371.06 415.32 68.51 o 12 7 0 389.52 367.62 37.89 o 13 7 0 529.31 582.62 111.33 o 14 7 0 617.03 639.13 56.22 o 15 7 0 3.47 19.76 17.94 o 16 7 0 87.20 68.63 28.85 o 0 8 0 1314.30 1173.58 51.62 o 1 8 0 251.54 264.34 21.31 o 2 8 0 13.74 26.54 10.92 o 3 8 0 46.66 44.67 15.48 o 4 8 0 143.86 141.74 17.55 o 5 8 0 2835.34 2823.83 71.76 o 6 8 0 310.53 324.01 25.39 o 7 8 0 117.92 118.14 18.33 o 8 8 0 289.27 330.80 25.01 o 9 8 0 95.18 129.93 19.09 o 10 8 0 791.75 900.33 43.55 o 11 8 0 291.20 282.69 66.42 o 12 8 0 234.39 267.25 50.22 o 13 8 0 4.26 34.91 17.79 o 14 8 0 201.90 232.61 28.86 o 15 8 0 257.36 254.40 35.41 o 1 9 0 77.28 55.14 12.56 o 2 9 0 1214.74 1240.81 40.98 o 3 9 0 983.51 944.68 37.40 o 4 9 0 117.36 98.49 37.49 o 5 9 0 5.13 30.52 10.25 o 6 9 0 97.32 119.21 15.77 o 7 9 0 168.68 192.11 20.87 o 8 9 0 35.10 42.70 38.35 o 9 9 0 1.96 10.16 13.85 o 10 9 0 47.83 29.56 20.62 o 11 9 0 165.40 236.14 24.24 o 12 9 0 716.34 812.24 47.51 o 13 9 0 384.59 399.07 34.39 o 14 9 0 128.52 116.40 27.72 o 0 10 0 738.24 757.18 52.79 o 1 10 0 239.15 252.05 51.54 o 2 10 0 895.76 896.38 40.25 o 3 10 0 180.89 146.37 21.82 o 4 10 0 57.35 106.57 41.25 o 5 10 0 288.56 339.54 27.07 o 6 10 0 284.75 310.96 26.69 o 7 10 0 46.99 95.50 36.76 o 8 10 0 0.73 27.77 17.76 o 9 10 0 250.36 272.87 29.86 o 10 10 0 765.50 836.12 47.37 o 11 10 0 259.75 323.11 34.12 o 12 10 0 196.51 221.82 33.10 o 13 10 0 40.16 44.77 21.22 o 1 11 0 1240.51 1206.65 48.70 o 2 11 0 564.43 502.26 32.92 o 3 11 0 1817.15 1780.53 57.78 o 4 11 0 363.88 299.77 29.27 o 5 11 0 3.41 14.52 14.52 o 6 11 0 210.31 191.97 35.04 o 7 11 0 137.84 163.41 25.46 o 8 11 0 222.31 252.52 31.39 o 9 11 0 249.89 286.33 31.11 o 10 11 0 24.50 25.34 29.99 o 11 11 0 4.93 21.83 28.98 o 0 12 0 2166.90 2004.73 91.29 o 1 12 0 220.80 183.46 26.97 o 2 12 0 292.03 287.27 35.22 o 3 12 0 4.76 23.82 27.53 o 4 12 0 533.70 540.17 64.11 o 5 12 0 696.45 656.10 43.69 o 6 12 0 452.57 506.55 40.49 o 7 12 0 210.25 183.85 30.15 o 8 12 0 28.14 34.11 19.70 o 9 12 0 310.18 315.90 31.79 o 10 12 0 503.86 514.23 43.30 o 1 13 0 123.32 94.22 76.83 o 2 13 0 757.42 643.15 42.48 o 3 13 0 411.67 329.67 35.31 o 4 13 0 39.42 98.14 20.09 o 5 13 0 2.61 0.37 19.69 o 6 13 0 153.06 147.11 26.94 o 7 13 0 255.48 281.16 31.23 o 0 14 0 23.30 15.97 25.26 o 1 14 0 58.45 77.30 21.51 o 2 14 0 26.71 3.58 16.97 o 3 14 0 35.03 22.39 20.70 o -18 1 1 81.30 29.41 34.39 o -17 1 1 1.36 24.77 26.79 o -16 1 1 9.26 23.81 19.43 o -15 1 1 15.32 22.32 25.80 o -14 1 1 105.36 161.07 31.24 o -13 1 1 287.23 288.62 36.85 o -12 1 1 133.80 185.46 27.27 o -11 1 1 58.46 39.00 22.06 o -10 1 1 8.97 27.60 15.75 o -9 1 1 407.76 435.40 29.97 o -8 1 1 21.25 21.88 12.88 o -7 1 1 232.62 246.89 20.30 o -6 1 1 83.59 92.89 12.53 o -5 1 1 111.19 72.94 11.21 o -4 1 1 8315.92 9283.70 84.71 o -3 1 1 146.18 165.77 12.05 o -2 1 1 534.04 715.02 18.99 o -1 1 1 8205.83 8031.53 217.79 o 0 1 1 3364.75 3940.74 36.16 o 1 1 1 124.04 96.30 9.02 o 2 1 1 1556.26 1946.25 33.18 o 3 1 1 3386.65 3239.55 47.61 o 4 1 1 1458.60 1212.76 32.82 o 5 1 1 301.37 421.84 22.17 o 6 1 1 66.37 65.66 13.31 o 7 1 1 44.27 85.98 16.81 o 8 1 1 0.03 13.37 15.11 o 9 1 1 197.68 194.44 24.87 o 10 1 1 814.94 1026.21 49.57 o 11 1 1 151.71 129.04 23.28 o 12 1 1 0.06 33.23 16.64 o 13 1 1 76.91 119.11 25.37 o 14 1 1 0.19 3.32 20.18 o 15 1 1 66.87 78.07 32.15 o 16 1 1 125.15 130.36 31.40 o 17 1 1 3.51 38.26 17.94 o 18 1 1 155.70 84.48 41.70 o -18 2 1 23.08 43.62 27.56 o -17 2 1 107.47 119.31 30.72 o -16 2 1 121.87 166.45 35.62 o -15 2 1 71.68 60.56 25.64 o -14 2 1 65.61 96.92 27.68 o -13 2 1 26.51 40.52 24.32 o -12 2 1 219.28 243.58 30.08 o -11 2 1 95.42 141.07 23.60 o -10 2 1 137.88 105.88 20.32 o -9 2 1 26.87 42.19 13.36 o -8 2 1 1.36 7.90 11.07 o -7 2 1 330.49 345.34 23.14 o -6 2 1 25.63 34.99 10.31 o -5 2 1 8.07 8.96 8.62 o -4 2 1 571.74 531.72 7.62 o -3 2 1 6694.02 6124.87 6.89 o -2 2 1 2981.59 3129.43 43.77 o -1 2 1 5931.78 6517.45 58.03 o 0 2 1 7336.26 7663.34 60.89 o 1 2 1 209.19 247.42 13.27 o 2 2 1 30691.74 29292.24 559.92 o 3 2 1 2646.60 2725.46 46.23 o 4 2 1 735.52 916.20 30.35 o 5 2 1 207.75 164.54 15.85 o 6 2 1 1015.20 1092.73 39.45 o 7 2 1 1758.21 1843.88 53.87 o 8 2 1 295.55 305.10 25.43 o 9 2 1 685.04 681.27 39.23 o 10 2 1 65.19 107.49 16.64 o 11 2 1 245.00 255.43 36.02 o 12 2 1 399.80 489.45 43.11 o 13 2 1 64.34 79.30 24.75 o 14 2 1 39.81 79.21 22.06 o 15 2 1 126.65 47.76 37.27 o 16 2 1 168.59 142.22 34.15 o 17 2 1 25.08 47.20 23.58 o 18 2 1 29.28 35.29 22.54 o -18 3 1 74.65 44.31 35.45 o -17 3 1 42.46 25.88 31.72 o -16 3 1 38.58 65.61 31.24 o -15 3 1 19.05 26.70 28.29 o -14 3 1 242.61 334.91 36.24 o -13 3 1 11.02 18.86 21.79 o -12 3 1 2.39 0.00 19.42 o -11 3 1 2.55 7.41 17.68 o -10 3 1 233.96 319.10 32.13 o -9 3 1 52.37 66.46 15.31 o -8 3 1 0.15 13.25 11.01 o -7 3 1 2015.81 1925.58 11.11 o -6 3 1 724.15 825.16 33.53 o -5 3 1 84.13 11.56 11.56 o -4 3 1 2259.68 2188.42 47.29 o -3 3 1 9893.09 10995.71 98.32 o -2 3 1 1960.79 1757.00 9.22 o -1 3 1 2370.99 2404.89 42.20 o 0 3 1 1551.10 1583.31 33.74 o 1 3 1 533.68 669.73 22.57 o 2 3 1 2828.65 3277.24 50.34 o 3 3 1 2424.95 2468.25 46.61 o 4 3 1 85.54 75.54 11.31 o 5 3 1 0.38 11.74 9.39 o 6 3 1 1078.04 1511.22 47.27 o 7 3 1 393.21 329.92 26.00 o 8 3 1 616.00 518.84 36.67 o 9 3 1 62.94 59.78 19.34 o 10 3 1 347.61 370.48 35.35 o 11 3 1 74.73 40.88 24.51 o 12 3 1 39.09 42.50 15.49 o 13 3 1 103.41 93.68 31.37 o 14 3 1 294.67 327.15 43.62 o 15 3 1 25.12 7.75 31.07 o 16 3 1 14.81 44.74 26.04 o 17 3 1 224.54 170.64 36.53 o 18 3 1 14.79 4.15 31.84 o -18 4 1 0.27 4.46 24.90 o -17 4 1 3.53 4.36 28.60 o -16 4 1 47.26 87.19 25.91 o -15 4 1 36.29 7.77 29.00 o -14 4 1 21.15 21.31 17.41 o -13 4 1 489.24 457.08 45.73 o -12 4 1 70.57 100.99 22.15 o -11 4 1 20.54 2.58 12.85 o -10 4 1 71.65 25.05 19.96 o -9 4 1 206.42 223.56 25.38 o -8 4 1 665.96 677.40 38.14 o -7 4 1 2862.78 2942.61 71.98 o -6 4 1 582.43 627.71 32.99 o -5 4 1 14.25 10.12 10.57 o -4 4 1 143.78 162.74 16.05 o -3 4 1 202.26 179.53 16.76 o -2 4 1 596.37 656.99 31.16 o -1 4 1 113.02 104.12 11.30 o 0 4 1 1124.78 1181.23 33.77 o 1 4 1 864.00 1025.66 31.45 o 2 4 1 6845.09 6874.38 81.85 o 3 4 1 678.69 657.47 27.28 o 4 4 1 2402.20 2408.97 53.07 o 5 4 1 415.86 451.61 26.50 o 6 4 1 1757.27 1956.53 55.81 o 7 4 1 1453.42 1584.49 55.29 o 8 4 1 12.34 5.80 12.06 o 9 4 1 152.29 174.66 21.77 o 10 4 1 369.83 416.58 36.21 o 11 4 1 15.71 22.61 19.96 o 12 4 1 142.14 179.33 26.13 o 13 4 1 256.50 260.01 43.72 o 14 4 1 157.10 128.16 36.55 o 15 4 1 9.29 12.09 32.01 o 16 4 1 114.80 50.83 37.43 o 17 4 1 0.89 26.09 28.20 o -17 5 1 18.24 13.29 39.82 o -16 5 1 167.78 169.27 42.31 o -15 5 1 168.12 123.01 36.60 o -14 5 1 94.48 98.88 30.43 o -13 5 1 0.09 0.00 18.28 o -12 5 1 13.07 15.09 24.71 o -11 5 1 201.96 146.44 27.38 o -10 5 1 96.79 75.26 23.16 o -9 5 1 104.61 80.39 20.03 o -8 5 1 2.35 15.60 12.94 o -7 5 1 373.13 333.29 28.40 o -6 5 1 1021.95 840.45 11.88 o -5 5 1 432.30 391.90 10.18 o -4 5 1 104.69 69.87 13.82 o -3 5 1 2827.45 2789.00 8.71 o -2 5 1 590.16 583.83 28.35 o -1 5 1 134.54 151.20 15.54 o 0 5 1 1102.51 1237.06 38.66 o 1 5 1 46.80 85.04 13.01 o 2 5 1 6.97 11.82 9.01 o 3 5 1 2039.03 2205.41 54.97 o 4 5 1 883.20 901.95 43.60 o 5 5 1 3578.98 3344.12 72.69 o 6 5 1 132.70 140.95 20.45 o 7 5 1 45.12 94.30 17.60 o 8 5 1 10.29 17.32 17.32 o 9 5 1 62.67 52.91 18.55 o 10 5 1 60.46 41.34 23.40 o 11 5 1 19.55 14.46 17.08 o 12 5 1 0.72 19.21 22.19 o 13 5 1 95.49 63.23 28.51 o 14 5 1 0.20 0.00 22.84 o 15 5 1 14.11 29.36 29.36 o 16 5 1 37.88 4.26 23.81 o 17 5 1 9.63 8.77 24.83 o -17 6 1 0.20 18.01 25.47 o -16 6 1 4.09 21.69 25.67 o -15 6 1 25.85 0.00 33.25 o -14 6 1 18.20 41.90 26.12 o -13 6 1 38.05 10.52 21.87 o -12 6 1 9.11 15.98 22.35 o -11 6 1 1.74 2.90 18.97 o -10 6 1 120.44 149.31 23.59 o -9 6 1 41.05 18.98 15.73 o -8 6 1 218.80 225.75 29.09 o -7 6 1 178.69 164.74 23.03 o -6 6 1 80.33 68.46 17.83 o -5 6 1 0.88 8.34 13.48 o -4 6 1 31.67 26.65 13.20 o -3 6 1 103.78 88.04 17.84 o -2 6 1 216.57 311.35 23.93 o -1 6 1 321.61 329.87 23.22 o 0 6 1 202.79 214.08 19.25 o 1 6 1 1184.91 977.08 38.96 o 2 6 1 0.64 4.34 12.00 o 3 6 1 1511.57 1752.74 53.70 o 4 6 1 50.69 51.04 16.74 o 5 6 1 2871.12 2800.86 74.15 o 6 6 1 1449.75 1493.78 56.30 o 7 6 1 46.06 71.18 16.40 o 8 6 1 105.88 179.05 23.48 o 9 6 1 80.78 66.68 23.04 o 10 6 1 33.83 10.89 26.46 o 11 6 1 53.08 81.02 24.92 o 12 6 1 3.71 0.00 22.75 o 13 6 1 1.23 24.42 24.42 o 14 6 1 46.61 42.05 29.39 o 15 6 1 55.67 68.86 31.10 o 16 6 1 4.87 8.45 26.68 o -16 7 1 0.78 4.45 28.56 o -15 7 1 62.05 76.41 25.48 o -14 7 1 16.60 19.90 30.58 o -13 7 1 343.04 321.36 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