#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219313.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_2219313_Fobs loop_ _publ_author_name 'Chen, Fang' 'Ye, Heng-Yun' _publ_section_title ; (Z)-3-Ferrocenyl-2-(3-pyridyl)acrylonitrile ; _journal_coeditor_code EZ2133 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1165 _journal_volume 64 _journal_year 2008 _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 111.679 _cell_angle_gamma 90.000 _cell_length_a 11.5522 _cell_length_b 9.2557 _cell_length_c 14.4582 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file ez2133Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 248.15 _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 2 0 0 61580.29 55514.64 222.95 o 3 0 0 2041.73 1976.64 34.34 o 4 0 0 1623.17 1704.50 31.60 o 5 0 0 2.08 2.83 13.44 o 6 0 0 908.44 933.51 29.76 o 7 0 0 1304.35 1249.26 39.76 o 8 0 0 601.92 591.51 32.19 o 9 0 0 605.37 609.69 36.02 o 10 0 0 47.76 61.69 41.00 o 11 0 0 131.86 145.72 40.05 o 12 0 0 47.31 36.11 31.86 o 13 0 0 68.44 124.94 41.27 o 2 1 0 529.36 549.53 9.86 o 3 1 0 7422.13 7331.07 39.19 o 4 1 0 787.27 767.16 19.55 o 5 1 0 888.90 850.33 29.64 o 6 1 0 436.61 427.16 18.36 o 7 1 0 586.90 524.60 22.68 o 8 1 0 98.38 95.24 12.60 o 9 1 0 123.78 140.72 21.84 o 10 1 0 268.30 329.69 29.46 o 11 1 0 29.45 57.58 18.64 o 12 1 0 36.80 66.16 18.25 o 13 1 0 1.07 -15.17 22.70 o 0 2 0 4171.20 4182.75 32.40 o 1 2 0 1466.54 1574.10 64.46 o 2 2 0 373.65 354.79 11.70 o 3 2 0 117.44 107.60 9.47 o 4 2 0 104.54 106.03 9.93 o 5 2 0 1415.84 1517.35 26.99 o 6 2 0 619.49 596.25 23.01 o 7 2 0 3.27 20.06 9.32 o 8 2 0 13.29 11.58 9.35 o 9 2 0 228.26 247.83 26.06 o 10 2 0 0.14 -1.79 9.78 o 11 2 0 67.59 29.26 21.38 o 12 2 0 18.14 24.31 19.38 o 13 2 0 37.89 38.78 14.87 o 1 3 0 59.94 56.94 12.21 o 2 3 0 187.05 179.82 8.22 o 3 3 0 36.65 37.23 8.02 o 4 3 0 0.57 13.74 11.73 o 5 3 0 2.09 -4.20 9.64 o 6 3 0 490.06 486.65 20.95 o 7 3 0 22.15 30.03 13.01 o 8 3 0 374.55 391.00 23.25 o 9 3 0 91.54 57.36 19.57 o 10 3 0 153.29 182.16 21.82 o 11 3 0 15.50 16.12 24.72 o 12 3 0 4.13 25.12 16.96 o 13 3 0 0.07 11.18 15.08 o 0 4 0 3247.86 3168.17 82.15 o 1 4 0 482.50 498.91 9.93 o 2 4 0 2657.36 2658.84 42.14 o 3 4 0 676.72 710.30 15.77 o 4 4 0 3909.97 4168.81 44.90 o 5 4 0 1043.47 1082.26 27.04 o 6 4 0 864.99 822.41 34.84 o 7 4 0 550.77 571.71 24.31 o 8 4 0 439.38 458.93 22.88 o 9 4 0 217.35 223.54 24.64 o 10 4 0 41.61 22.50 15.56 o 11 4 0 149.07 138.17 21.70 o 12 4 0 0.46 13.94 24.31 o 13 4 0 62.18 71.78 27.84 o 2 5 0 81.02 104.19 19.27 o 3 5 0 2443.57 2350.42 56.16 o 4 5 0 9.34 5.54 9.66 o 5 5 0 1534.19 1497.53 29.62 o 6 5 0 475.62 431.42 21.20 o 7 5 0 591.73 656.66 31.63 o 8 5 0 374.62 370.72 21.76 o 9 5 0 76.39 109.14 19.29 o 10 5 0 259.14 243.96 27.15 o 11 5 0 89.59 52.30 18.14 o 12 5 0 104.16 112.72 52.83 o 0 6 0 1463.47 1469.97 34.06 o 1 6 0 203.28 221.38 19.86 o 2 6 0 1846.49 1758.82 43.14 o 3 6 0 406.60 402.33 31.03 o 4 6 0 746.45 767.18 34.63 o 5 6 0 153.29 112.43 27.49 o 6 6 0 276.70 304.10 29.59 o 7 6 0 48.52 58.22 15.59 o 8 6 0 151.06 157.70 25.84 o 9 6 0 267.20 273.29 35.21 o 10 6 0 88.22 97.04 18.71 o 11 6 0 131.32 89.28 24.58 o 12 6 0 11.93 20.31 30.38 o 1 7 0 87.09 76.17 20.50 o 2 7 0 0.56 25.66 15.66 o 3 7 0 2.44 27.30 17.64 o 4 7 0 20.65 23.45 19.45 o 5 7 0 34.29 76.21 20.06 o 6 7 0 55.84 58.25 16.86 o 7 7 0 20.97 37.47 17.32 o 8 7 0 43.23 41.40 17.37 o 9 7 0 27.24 40.74 14.73 o 10 7 0 0.49 6.77 14.27 o 11 7 0 7.44 10.05 28.29 o 0 8 0 18.17 46.47 40.56 o 1 8 0 6.57 29.43 25.50 o 2 8 0 36.63 26.31 17.45 o 3 8 0 8.00 17.94 17.81 o 4 8 0 7.16 25.24 20.74 o 5 8 0 14.67 39.15 14.21 o 6 8 0 1.56 25.22 17.09 o 7 8 0 29.34 49.14 19.17 o 8 8 0 4.50 13.69 21.72 o 9 8 0 3.91 6.77 25.19 o 10 8 0 0.00 16.88 17.39 o 1 9 0 346.62 316.14 34.34 o 2 9 0 2.48 18.22 25.28 o 3 9 0 280.03 294.82 41.84 o 4 9 0 82.15 75.32 20.92 o 5 9 0 111.72 73.33 20.90 o 6 9 0 87.01 75.99 19.52 o 7 9 0 57.11 58.57 34.90 o 8 9 0 3.49 67.35 25.83 o 9 9 0 0.70 16.42 22.61 o 0 10 0 685.73 874.05 81.36 o 1 10 0 6.80 55.54 28.46 o 2 10 0 829.22 808.41 48.04 o 3 10 0 25.37 65.17 31.30 o 4 10 0 536.94 505.47 47.13 o 5 10 0 59.82 64.27 31.21 o 6 10 0 123.46 106.74 29.50 o 7 10 0 39.50 21.00 18.70 o 1 11 0 28.54 29.65 27.52 o 2 11 0 40.47 48.30 29.33 o 3 11 0 72.36 90.47 28.82 o 4 11 0 2.34 12.22 42.30 o 5 11 0 41.65 60.27 24.01 o 0 12 0 71.90 74.88 55.58 o 1 12 0 6.49 60.73 40.75 o -14 1 1 9.75 13.40 30.92 o -13 1 1 81.03 53.82 22.92 o -12 1 1 28.35 30.45 19.78 o -11 1 1 297.69 310.72 37.79 o -10 1 1 90.59 112.06 17.43 o -9 1 1 561.19 525.53 24.78 o -8 1 1 54.96 48.38 14.56 o -7 1 1 826.97 808.88 24.37 o -6 1 1 40.14 27.19 8.63 o -5 1 1 717.72 696.51 18.34 o -4 1 1 200.96 163.25 13.78 o -3 1 1 56.69 49.97 8.95 o -2 1 1 2542.47 2510.03 17.44 o -1 1 1 437.10 452.14 6.43 o 0 1 1 1589.59 1552.61 13.11 o 1 1 1 5.59 6.57 3.28 o 2 1 1 3821.09 3943.96 21.61 o 3 1 1 727.20 726.63 14.02 o 4 1 1 149.36 119.20 10.55 o 5 1 1 9.89 17.68 6.41 o 6 1 1 371.69 344.05 20.91 o 7 1 1 50.18 62.59 9.80 o 8 1 1 240.64 239.14 26.23 o 9 1 1 48.07 40.27 11.03 o 10 1 1 346.41 344.42 39.13 o 11 1 1 44.47 38.79 16.85 o 12 1 1 19.12 12.16 19.31 o 13 1 1 33.56 21.58 15.20 o -14 2 1 48.44 46.26 36.45 o -13 2 1 3.57 11.04 18.93 o -12 2 1 237.88 184.60 32.69 o -11 2 1 211.10 202.00 26.45 o -10 2 1 202.15 237.58 30.38 o -9 2 1 1913.83 1942.84 40.23 o -8 2 1 501.26 530.46 25.55 o -7 2 1 1736.73 1816.15 42.88 o -6 2 1 344.62 294.86 19.59 o -5 2 1 2584.42 2649.78 33.96 o -4 2 1 1465.46 1414.70 23.06 o -3 2 1 1031.77 1001.74 17.39 o -2 2 1 262.68 272.64 14.67 o -1 2 1 11514.18 11909.72 92.29 o 0 2 1 394.62 419.76 10.21 o 1 2 1 7515.75 7481.05 34.18 o 2 2 1 531.93 502.84 13.59 o 3 2 1 4854.01 4784.96 41.30 o 4 2 1 20.87 20.13 6.88 o 5 2 1 3502.81 3675.57 38.58 o 6 2 1 177.28 163.00 25.76 o 7 2 1 1636.33 1708.57 38.75 o 8 2 1 106.30 138.09 21.73 o 9 2 1 677.05 707.81 56.41 o 10 2 1 1.57 14.41 17.06 o 11 2 1 112.81 133.83 27.30 o 12 2 1 87.39 62.47 21.53 o 13 2 1 72.67 38.19 21.00 o -13 3 1 47.12 57.82 24.91 o -12 3 1 14.75 -20.82 20.82 o -11 3 1 204.63 263.73 29.19 o -10 3 1 12.73 0.44 16.65 o -9 3 1 506.43 563.74 29.79 o -8 3 1 212.92 249.52 18.99 o -7 3 1 1435.61 1501.19 34.73 o -6 3 1 1275.58 1296.49 27.49 o -5 3 1 1917.17 1917.02 32.40 o -4 3 1 2829.00 2715.94 32.39 o -3 3 1 947.89 916.06 17.47 o -2 3 1 1201.68 1120.79 23.07 o -1 3 1 264.59 242.33 10.25 o 0 3 1 9.08 1.73 6.69 o 1 3 1 6.19 -0.08 6.61 o 2 3 1 7027.94 7087.68 42.92 o 3 3 1 3.20 -7.90 7.99 o 4 3 1 5417.26 5549.11 49.67 o 5 3 1 50.44 32.95 10.96 o 6 3 1 2239.86 2265.53 34.41 o 7 3 1 185.44 169.51 20.49 o 8 3 1 625.74 681.13 40.51 o 9 3 1 96.97 91.42 23.02 o 10 3 1 453.03 548.21 53.09 o 11 3 1 0.36 12.67 20.87 o 12 3 1 105.42 80.99 24.02 o 13 3 1 12.45 37.74 25.41 o -13 4 1 0.34 25.73 23.72 o -12 4 1 82.63 68.67 25.24 o -11 4 1 79.37 101.47 18.41 o -10 4 1 282.44 296.21 35.49 o -9 4 1 149.48 150.39 16.01 o -8 4 1 132.71 150.21 17.12 o -7 4 1 88.65 80.85 13.01 o -6 4 1 550.16 557.67 23.10 o -5 4 1 378.81 336.90 16.82 o -4 4 1 2625.19 2779.73 32.19 o -3 4 1 1781.57 1854.83 35.46 o -2 4 1 3792.73 3914.54 60.66 o -1 4 1 1195.92 1192.63 27.14 o 0 4 1 715.89 674.34 16.92 o 1 4 1 1945.78 1819.05 35.17 o 2 4 1 3.74 -2.04 6.06 o 3 4 1 2438.60 2466.90 31.29 o 4 4 1 106.95 94.78 12.33 o 5 4 1 972.77 992.16 26.63 o 6 4 1 92.34 100.68 13.65 o 7 4 1 27.83 36.77 9.93 o 8 4 1 108.63 93.82 17.53 o 9 4 1 0.93 -2.24 14.85 o 10 4 1 14.59 13.90 14.52 o 11 4 1 38.64 83.08 25.44 o 12 4 1 14.65 56.05 25.23 o -12 5 1 0.50 24.83 31.20 o -11 5 1 0.66 13.09 15.48 o -10 5 1 20.95 26.54 12.01 o -9 5 1 5.08 25.05 12.24 o -8 5 1 35.00 41.31 16.35 o -7 5 1 4.59 8.79 12.05 o -6 5 1 13.66 11.24 10.12 o -5 5 1 31.94 51.22 15.39 o -4 5 1 53.46 77.97 16.02 o -3 5 1 97.21 87.91 16.67 o -2 5 1 17.14 31.32 16.02 o -1 5 1 2.15 21.40 10.57 o 0 5 1 188.27 184.96 12.37 o 1 5 1 550.10 540.93 19.37 o 2 5 1 3.02 14.88 7.27 o 3 5 1 26.03 17.55 6.28 o 4 5 1 201.56 214.78 13.65 o 5 5 1 100.71 97.53 19.26 o 6 5 1 2.08 18.63 10.89 o 7 5 1 3.63 17.65 12.29 o 8 5 1 110.53 73.34 21.40 o 9 5 1 206.26 169.75 24.01 o 10 5 1 37.08 32.34 26.35 o 11 5 1 0.00 57.72 31.91 o 12 5 1 0.33 15.17 31.15 o -12 6 1 15.89 21.03 28.30 o -11 6 1 4.53 48.12 17.38 o -10 6 1 34.23 28.08 19.02 o -9 6 1 6.57 34.03 22.15 o -8 6 1 302.88 307.89 24.20 o -7 6 1 10.60 19.21 15.74 o -6 6 1 79.45 101.98 19.65 o -5 6 1 274.25 299.45 24.55 o -4 6 1 169.56 175.10 20.44 o -3 6 1 135.33 133.00 21.13 o -2 6 1 66.03 72.67 19.68 o -1 6 1 888.51 855.13 26.71 o 0 6 1 14.57 24.26 9.51 o 1 6 1 271.03 243.14 18.24 o 2 6 1 48.04 38.32 16.21 o 3 6 1 120.00 103.62 17.92 o 4 6 1 30.55 36.57 16.26 o 5 6 1 106.67 152.94 22.40 o 6 6 1 12.94 14.26 15.82 o 7 6 1 39.61 39.59 16.51 o 8 6 1 31.42 34.08 19.82 o 9 6 1 44.59 48.55 20.08 o 10 6 1 3.86 17.17 16.88 o 11 6 1 0.09 38.06 30.94 o -11 7 1 22.77 23.92 26.09 o -10 7 1 6.43 23.83 12.84 o -9 7 1 61.82 42.26 23.40 o -8 7 1 82.24 61.49 19.67 o -7 7 1 349.93 390.46 35.40 o -6 7 1 183.57 231.02 27.12 o -5 7 1 272.03 309.74 26.08 o -4 7 1 204.59 183.71 22.30 o -3 7 1 42.79 46.57 19.18 o -2 7 1 248.10 240.00 21.10 o -1 7 1 55.19 53.81 16.29 o 0 7 1 803.10 785.97 37.20 o 1 7 1 3.19 4.70 13.42 o 2 7 1 577.69 613.40 30.97 o 3 7 1 10.32 41.23 16.82 o 4 7 1 174.26 185.34 22.19 o 5 7 1 106.69 145.35 20.61 o 6 7 1 783.32 821.42 42.66 o 7 7 1 58.46 48.23 15.27 o 8 7 1 609.84 556.03 43.58 o 9 7 1 0.35 -8.32 19.15 o 10 7 1 110.42 66.81 23.35 o 11 7 1 2.95 -1.39 56.50 o -10 8 1 124.33 111.35 25.46 o -9 8 1 92.03 92.08 22.07 o -8 8 1 133.20 112.34 22.90 o -7 8 1 389.20 362.96 31.26 o -6 8 1 86.83 113.98 22.36 o -5 8 1 458.45 456.78 32.26 o -4 8 1 261.86 337.24 28.62 o -3 8 1 437.61 429.91 26.63 o -2 8 1 526.18 510.85 27.63 o -1 8 1 292.81 268.66 31.56 o 0 8 1 20.84 55.71 28.17 o 1 8 1 284.72 287.67 36.81 o 2 8 1 9.80 11.58 17.77 o 3 8 1 640.33 643.82 32.60 o 4 8 1 1.81 42.07 17.81 o 5 8 1 1014.27 1176.09 45.56 o 6 8 1 0.14 11.87 14.60 o 7 8 1 546.06 604.31 70.63 o 8 8 1 43.22 63.57 24.33 o 9 8 1 176.65 238.59 35.82 o 10 8 1 48.04 51.99 21.41 o -9 9 1 134.86 155.50 31.26 o -8 9 1 0.40 15.26 20.99 o -7 9 1 432.11 423.63 33.36 o -6 9 1 46.31 45.12 20.36 o -5 9 1 267.38 257.93 25.45 o -4 9 1 77.48 79.45 22.45 o -3 9 1 36.20 55.86 28.17 o -2 9 1 17.92 51.37 26.36 o -1 9 1 18.97 41.25 27.47 o 0 9 1 240.65 225.91 34.23 o 1 9 1 45.52 56.10 27.43 o 2 9 1 289.20 246.60 35.56 o 3 9 1 0.15 22.46 27.10 o 4 9 1 256.66 209.80 25.52 o 5 9 1 21.92 39.02 20.42 o 6 9 1 190.53 171.64 24.93 o 7 9 1 0.38 -17.21 25.27 o 8 9 1 142.10 141.86 30.38 o -8 10 1 3.59 0.63 32.96 o -7 10 1 14.55 14.74 30.78 o -6 10 1 21.09 6.04 18.75 o -5 10 1 2.25 3.74 27.82 o -4 10 1 14.78 42.17 37.03 o -3 10 1 65.95 69.63 28.47 o -2 10 1 10.23 -26.17 26.17 o -1 10 1 158.72 171.57 32.54 o 0 10 1 2.11 -3.18 26.74 o 1 10 1 82.48 90.93 28.66 o 2 10 1 0.01 27.54 28.48 o 3 10 1 26.59 68.10 34.86 o 4 10 1 6.01 16.80 25.42 o 5 10 1 40.50 40.23 29.60 o 6 10 1 42.15 42.16 29.91 o 7 10 1 35.03 44.39 23.35 o -5 11 1 1.07 12.95 25.19 o -4 11 1 0.87 17.41 22.96 o -3 11 1 9.96 28.36 18.42 o -2 11 1 9.03 71.29 30.53 o -1 11 1 14.86 9.18 26.87 o 0 11 1 0.38 32.86 28.15 o 1 11 1 58.45 34.62 28.06 o 2 11 1 5.83 3.36 25.61 o 3 11 1 48.54 69.35 28.22 o 4 11 1 0.11 -5.47 25.62 o 5 11 1 0.14 27.88 32.00 o 0 12 1 6.58 7.46 29.35 o -14 0 2 7.77 0.02 32.04 o -13 0 2 39.79 13.18 40.09 o -12 0 2 48.12 39.28 24.00 o -11 0 2 50.71 44.83 17.60 o -10 0 2 84.94 54.94 15.43 o -9 0 2 723.42 897.03 58.80 o -8 0 2 276.68 264.71 28.01 o -7 0 2 2677.20 2957.30 105.19 o -6 0 2 572.82 590.49 28.82 o -5 0 2 9405.54 9550.46 81.31 o -4 0 2 1735.03 1760.86 53.82 o -3 0 2 2685.23 2708.47 34.42 o -1 0 2 2540.23 2636.68 28.44 o 0 0 2 18186.26 17231.92 67.87 o 1 0 2 11224.15 11578.75 76.14 o 2 0 2 7670.07 7865.06 44.39 o 3 0 2 411.84 441.44 13.97 o 4 0 2 4694.32 4922.72 113.30 o 5 0 2 1092.68 1269.39 30.15 o 6 0 2 815.71 740.57 31.44 o 7 0 2 483.35 411.27 42.81 o 8 0 2 1442.73 1495.63 174.50 o 9 0 2 26.68 8.78 16.35 o 10 0 2 149.79 222.74 40.88 o 11 0 2 31.70 88.38 42.64 o 12 0 2 107.01 132.19 41.64 o 13 0 2 0.07 28.55 22.83 o -14 1 2 79.94 79.68 23.59 o -13 1 2 0.83 18.71 14.19 o -12 1 2 115.67 145.35 27.07 o -11 1 2 96.93 78.42 17.44 o -10 1 2 585.61 596.89 26.87 o -9 1 2 320.03 308.25 20.23 o -8 1 2 2158.84 2135.48 36.82 o -7 1 2 422.80 446.42 28.93 o -6 1 2 1953.56 1858.02 31.29 o -5 1 2 1373.60 1399.72 25.83 o -4 1 2 588.98 536.60 15.02 o -3 1 2 1483.00 1425.84 18.38 o -2 1 2 27958.05 28082.00 114.70 o -1 1 2 7721.67 7791.74 29.08 o 0 1 2 15133.65 14623.93 40.68 o 1 1 2 14032.18 14251.11 41.16 o 2 1 2 1129.70 1117.02 11.91 o 3 1 2 90.48 95.00 13.34 o 4 1 2 474.98 451.60 17.52 o 5 1 2 433.73 333.76 24.73 o 6 1 2 50.29 56.41 12.57 o 7 1 2 523.40 489.64 40.03 o 8 1 2 93.31 85.35 15.48 o 9 1 2 373.90 400.92 38.29 o 10 1 2 51.15 29.88 24.93 o 11 1 2 215.99 269.07 36.11 o 12 1 2 2.51 8.02 14.66 o 13 1 2 49.58 86.12 22.96 o -14 2 2 1.31 14.49 14.77 o -13 2 2 23.04 -3.68 17.89 o -12 2 2 1.86 -9.47 19.69 o -11 2 2 108.39 101.36 17.48 o -10 2 2 60.01 37.09 11.55 o -9 2 2 207.54 215.37 17.62 o -8 2 2 339.81 322.78 20.97 o -7 2 2 186.58 183.51 15.93 o -6 2 2 839.62 840.42 24.88 o -5 2 2 860.71 865.90 21.06 o -4 2 2 373.42 381.95 16.15 o -3 2 2 568.72 573.27 14.24 o -2 2 2 10656.12 10875.54 42.96 o -1 2 2 1812.02 1797.54 20.21 o 0 2 2 14633.57 15128.95 59.94 o 1 2 2 2508.27 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