#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:21:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181224 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230296.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_2230296_Fobs loop_ _publ_author_name 'Xu, Xiaofeng' 'Li, Xiaoyan' _publ_section_title ; Chlorido(2-iminomethyl-3-fluorophenyl-\k^2^C^1^,N)tris(trimethylphosphane-\kP)iron ; _journal_coeditor_code EZ2239 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m679 _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 114.937 _cell_angle_gamma 90.000 _cell_length_a 8.9879 _cell_length_b 19.4457 _cell_length_c 13.5438 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7687 _cod_data_source_file ez2239Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.47 _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 58309.27 58075.68 1065.21 o 2 0 0 9765.89 9957.87 136.11 o 3 0 0 158.27 162.41 23.35 o 4 0 0 233.27 234.20 19.08 o 5 0 0 886.76 770.15 25.22 o 6 0 0 932.44 881.53 29.69 o 7 0 0 34.95 33.20 9.14 o 8 0 0 144.52 144.64 16.34 o 9 0 0 104.21 99.76 15.81 o 10 0 0 749.39 711.78 52.80 o 1 1 0 136.25 147.84 7.20 o 2 1 0 1633.03 1841.21 22.65 o 3 1 0 371.83 416.39 8.45 o 4 1 0 390.19 397.67 9.36 o 5 1 0 1793.36 1796.33 24.91 o 6 1 0 110.62 111.29 8.52 o 7 1 0 95.67 83.05 9.78 o 8 1 0 1481.65 1485.63 32.35 o 9 1 0 1098.84 1070.63 28.82 o 10 1 0 439.52 440.68 24.65 o 0 2 0 484.32 580.96 15.05 o 1 2 0 2351.11 2393.63 51.41 o 2 2 0 238.73 240.90 8.43 o 3 2 0 6003.91 6183.86 57.88 o 4 2 0 567.99 591.38 11.85 o 5 2 0 102.24 111.42 6.24 o 6 2 0 68.46 66.24 8.21 o 7 2 0 34.80 31.45 6.20 o 8 2 0 0.06 1.51 5.12 o 9 2 0 394.73 428.84 19.80 o 10 2 0 463.85 418.65 24.81 o 1 3 0 3322.80 3486.04 51.57 o 2 3 0 4446.82 4897.92 51.18 o 3 3 0 2322.96 2375.31 30.60 o 4 3 0 958.55 860.50 18.92 o 5 3 0 2376.70 2315.17 30.30 o 6 3 0 117.18 119.99 8.88 o 7 3 0 626.07 614.44 18.93 o 8 3 0 3866.18 3801.10 58.05 o 9 3 0 3494.15 3439.54 67.41 o 10 3 0 345.08 318.75 22.01 o 0 4 0 8842.27 9170.48 139.62 o 1 4 0 4833.77 5052.64 58.79 o 2 4 0 5681.93 6243.56 73.95 o 3 4 0 1834.50 1860.09 25.83 o 4 4 0 6026.49 5905.26 66.11 o 5 4 0 1872.77 1802.30 25.99 o 6 4 0 122.80 134.01 7.88 o 7 4 0 772.94 757.91 21.24 o 8 4 0 132.66 137.65 11.63 o 9 4 0 281.45 306.00 20.23 o 10 4 0 625.32 676.14 29.71 o 1 5 0 8305.93 8389.29 81.52 o 2 5 0 884.62 970.11 15.43 o 3 5 0 574.09 618.71 13.21 o 4 5 0 95.66 112.73 6.73 o 5 5 0 1221.97 1281.49 24.05 o 6 5 0 784.35 769.82 20.91 o 7 5 0 46.59 46.53 7.43 o 8 5 0 53.03 53.68 10.25 o 9 5 0 138.33 160.14 16.29 o 10 5 0 28.96 35.50 11.02 o 0 6 0 781.14 854.32 19.26 o 1 6 0 309.53 313.29 9.11 o 2 6 0 13592.77 14128.71 233.90 o 3 6 0 2111.18 2166.62 29.48 o 4 6 0 394.57 337.55 18.09 o 5 6 0 2509.39 2373.42 36.08 o 6 6 0 1361.12 1306.17 26.56 o 7 6 0 22.61 30.80 6.65 o 8 6 0 761.69 743.51 27.01 o 9 6 0 124.21 114.69 22.54 o 10 6 0 6.37 -5.75 8.99 o 1 7 0 3111.78 3277.85 43.90 o 2 7 0 6999.16 7145.46 182.33 o 3 7 0 3637.47 3674.60 34.98 o 4 7 0 41.90 65.44 5.06 o 5 7 0 7.70 13.89 3.70 o 6 7 0 388.29 404.43 14.48 o 7 7 0 2644.70 2606.73 51.49 o 8 7 0 1476.08 1480.19 52.38 o 9 7 0 690.28 696.53 28.50 o 10 7 0 803.37 725.44 37.83 o 0 8 0 18811.18 19790.92 263.83 o 1 8 0 7513.77 7722.85 90.63 o 2 8 0 4277.89 4458.06 49.39 o 3 8 0 2046.09 2142.75 23.62 o 4 8 0 38.38 44.20 4.57 o 5 8 0 581.15 561.99 22.02 o 6 8 0 50.38 50.62 7.13 o 7 8 0 1274.38 1272.50 34.21 o 8 8 0 933.34 925.17 44.56 o 9 8 0 0.06 7.66 7.86 o 10 8 0 456.64 439.05 44.27 o 1 9 0 4229.77 4587.19 51.89 o 2 9 0 7.88 8.38 2.25 o 3 9 0 2712.96 2747.75 34.73 o 4 9 0 12.55 18.13 5.27 o 5 9 0 475.49 452.51 14.56 o 6 9 0 134.25 121.99 8.41 o 7 9 0 190.74 231.33 13.36 o 8 9 0 20.39 10.14 7.14 o 9 9 0 9.01 16.14 10.11 o 0 10 0 6634.89 6581.82 100.38 o 1 10 0 8213.05 8142.23 85.16 o 2 10 0 12246.87 12490.02 123.87 o 3 10 0 190.79 171.26 6.88 o 4 10 0 3495.35 3608.59 47.16 o 5 10 0 411.81 458.48 19.54 o 6 10 0 1136.69 1042.83 73.91 o 7 10 0 1045.23 1100.19 31.13 o 8 10 0 144.45 136.41 17.54 o 9 10 0 19.01 13.94 13.94 o 1 11 0 4.51 13.19 3.25 o 2 11 0 5968.81 5931.35 66.77 o 3 11 0 361.66 384.71 10.09 o 4 11 0 1742.37 1652.81 31.05 o 5 11 0 367.92 357.22 15.75 o 6 11 0 2151.60 2102.10 54.37 o 7 11 0 2694.96 2813.01 109.15 o 8 11 0 1625.16 1591.80 75.40 o 9 11 0 227.49 199.48 32.18 o 0 12 0 18.62 20.72 5.57 o 1 12 0 44.75 43.30 5.15 o 2 12 0 389.15 369.40 11.88 o 3 12 0 756.33 756.00 17.26 o 4 12 0 258.41 229.66 12.70 o 5 12 0 753.41 813.99 31.34 o 6 12 0 377.15 388.80 32.21 o 7 12 0 112.21 131.17 16.65 o 8 12 0 103.79 146.74 27.42 o 1 13 0 1453.76 1333.84 24.27 o 2 13 0 2.13 2.55 3.33 o 3 13 0 33.09 18.25 5.68 o 4 13 0 502.13 447.93 19.32 o 5 13 0 7.07 5.51 7.06 o 6 13 0 1042.06 1019.08 38.21 o 7 13 0 1760.31 1763.76 53.64 o 8 13 0 128.00 125.94 26.20 o 0 14 0 1051.98 1001.60 29.90 o 1 14 0 2641.94 2637.22 38.70 o 2 14 0 5555.05 5564.82 78.09 o 3 14 0 1467.37 1484.04 45.91 o 4 14 0 129.06 133.33 18.30 o 5 14 0 313.51 307.60 21.52 o 6 14 0 956.87 1045.34 81.97 o 7 14 0 243.91 258.07 51.61 o 8 14 0 63.13 47.11 19.69 o 1 15 0 87.71 80.93 7.27 o 2 15 0 396.10 363.88 32.78 o 3 15 0 3104.61 3234.26 54.82 o 4 15 0 539.89 585.69 27.48 o 5 15 0 621.37 606.48 29.68 o 6 15 0 33.55 24.30 11.52 o 7 15 0 652.99 604.39 32.69 o 0 16 0 21.99 22.76 7.46 o 1 16 0 952.91 934.68 21.94 o 2 16 0 504.45 489.07 15.90 o 3 16 0 495.41 519.86 28.81 o 4 16 0 709.55 701.28 31.19 o 5 16 0 14.32 7.61 8.91 o 6 16 0 54.01 46.32 12.63 o 7 16 0 33.43 30.24 12.84 o 8 16 0 92.45 80.34 24.57 o 1 17 0 369.44 344.55 13.87 o 2 17 0 870.47 907.80 22.39 o 3 17 0 1316.95 1367.67 43.86 o 4 17 0 743.30 704.98 32.27 o 5 17 0 141.10 110.12 19.05 o 6 17 0 27.97 26.86 11.45 o 7 17 0 151.45 159.85 21.32 o 0 18 0 8596.59 8543.05 170.79 o 1 18 0 3318.85 3240.58 49.05 o 2 18 0 120.44 133.09 10.27 o 3 18 0 201.84 201.05 18.95 o 4 18 0 135.48 161.51 18.22 o 5 18 0 391.69 453.13 29.39 o 6 18 0 811.65 884.47 40.13 o 7 18 0 91.15 98.99 27.01 o 1 19 0 1480.40 1527.86 40.83 o 2 19 0 28.16 14.50 8.95 o 3 19 0 616.79 667.03 31.44 o 4 19 0 272.14 296.76 24.02 o 5 19 0 12.31 -5.01 9.39 o 6 19 0 139.93 204.70 23.53 o 7 19 0 697.81 739.09 56.41 o 0 20 0 2921.51 3063.12 70.02 o 1 20 0 1198.85 1237.76 33.17 o 2 20 0 74.47 77.65 14.76 o 3 20 0 17.65 4.68 12.23 o 4 20 0 31.76 28.64 11.45 o 5 20 0 2.01 0.87 9.74 o 6 20 0 28.21 22.95 19.46 o 1 21 0 50.15 36.52 9.18 o 2 21 0 2.06 10.19 8.53 o 3 21 0 41.95 28.18 11.34 o 4 21 0 49.32 38.98 12.82 o 5 21 0 340.53 298.53 26.84 o 0 22 0 1525.03 1465.05 69.48 o 1 22 0 573.60 580.43 24.41 o 2 22 0 78.06 60.49 13.61 o 3 22 0 284.02 241.38 46.07 o 4 22 0 276.72 286.64 26.07 o 5 22 0 236.66 368.93 43.05 o 1 23 0 74.23 55.26 18.73 o 2 23 0 234.34 220.17 22.22 o 3 23 0 12.10 8.43 10.09 o 4 23 0 13.59 8.37 11.74 o 0 24 0 1295.49 1339.86 70.12 o 1 24 0 295.87 269.67 24.56 o 2 24 0 3.49 11.49 10.96 o 3 24 0 35.11 25.33 12.24 o 1 25 0 1211.91 1312.09 72.85 o -10 1 1 1223.85 1205.84 32.60 o -9 1 1 2430.43 2445.33 45.80 o -8 1 1 612.51 562.61 19.28 o -7 1 1 567.91 547.81 17.69 o -6 1 1 71.79 73.56 7.44 o -5 1 1 2130.75 2025.47 31.52 o -4 1 1 1984.76 1977.50 28.65 o -3 1 1 4275.66 4522.62 43.97 o -2 1 1 630.68 705.77 11.38 o -1 1 1 702.46 855.76 44.15 o 0 1 1 8684.61 9322.27 173.46 o 1 1 1 4978.71 5516.61 75.08 o 2 1 1 9550.38 9974.61 243.08 o 3 1 1 2202.84 2102.12 27.17 o 4 1 1 3372.08 3154.15 35.03 o 5 1 1 50.97 48.69 5.80 o 6 1 1 2468.93 2290.13 37.20 o 7 1 1 108.42 127.47 10.00 o 8 1 1 3031.17 2892.15 48.63 o 9 1 1 2763.04 2663.28 57.62 o 10 1 1 329.96 290.94 27.22 o -10 2 1 0.43 3.88 6.26 o -9 2 1 152.50 177.76 13.47 o -8 2 1 32.04 33.34 7.02 o -7 2 1 225.84 223.27 19.45 o -6 2 1 5087.26 5029.53 63.71 o -5 2 1 9353.38 8951.79 96.63 o -4 2 1 836.29 770.65 13.80 o -3 2 1 62.10 51.26 4.52 o -2 2 1 811.44 753.96 12.43 o -1 2 1 38299.29 38654.62 530.25 o 0 2 1 46309.57 46779.90 617.74 o 1 2 1 2607.20 2941.60 41.65 o 2 2 1 14981.76 15975.46 134.70 o 3 2 1 5261.15 5297.39 52.57 o 4 2 1 46.13 43.44 5.18 o 5 2 1 152.03 144.98 7.67 o 6 2 1 460.68 472.88 15.38 o 7 2 1 163.31 160.83 10.96 o 8 2 1 120.00 129.22 11.37 o 9 2 1 955.10 926.23 32.42 o 10 2 1 385.64 371.49 42.58 o -10 3 1 522.73 533.77 26.25 o -9 3 1 818.34 840.76 26.18 o -8 3 1 518.01 496.25 18.46 o -7 3 1 1621.10 1563.33 31.15 o -6 3 1 1989.57 1934.96 33.07 o -5 3 1 818.49 792.04 15.53 o -4 3 1 4013.63 4064.74 43.03 o -3 3 1 14.60 19.43 2.79 o -2 3 1 1153.45 1142.63 18.65 o -1 3 1 5123.91 5288.74 52.14 o 0 3 1 4894.93 5186.35 77.84 o 1 3 1 7456.03 7697.89 74.09 o 2 3 1 6307.32 6715.00 60.61 o 3 3 1 1642.98 1876.31 22.99 o 4 3 1 5271.13 5207.70 52.98 o 5 3 1 1133.57 1190.58 22.54 o 6 3 1 68.56 79.52 9.60 o 7 3 1 844.43 830.68 22.28 o 8 3 1 62.68 55.98 16.84 o 9 3 1 34.52 22.09 9.65 o 10 3 1 5.44 4.34 9.88 o -10 4 1 18.06 25.25 10.05 o -9 4 1 10.85 7.44 8.47 o -8 4 1 164.06 174.97 12.58 o -7 4 1 382.22 408.86 15.72 o -6 4 1 955.67 909.16 18.53 o -5 4 1 1643.19 1531.07 23.28 o -4 4 1 9.95 20.90 3.20 o -3 4 1 463.79 492.48 13.86 o -2 4 1 361.96 398.61 8.51 o -1 4 1 3.59 0.41 1.64 o 0 4 1 16053.70 16351.00 174.49 o 1 4 1 5942.08 6160.32 98.99 o 2 4 1 3222.15 3381.20 34.04 o 3 4 1 1796.09 1978.18 24.22 o 4 4 1 2120.18 2193.64 27.94 o 5 4 1 1632.37 1640.32 24.67 o 6 4 1 0.07 0.17 3.65 o 7 4 1 1560.23 1573.42 38.27 o 8 4 1 17.37 25.44 8.60 o 9 4 1 396.91 349.39 21.58 o 10 4 1 1.01 5.28 8.11 o -10 5 1 143.21 135.37 19.58 o -9 5 1 906.58 937.57 51.35 o -8 5 1 5413.07 5367.90 112.63 o -7 5 1 4781.86 4773.88 64.61 o -6 5 1 1369.56 1352.78 23.43 o -5 5 1 25.38 29.09 4.19 o -4 5 1 1843.68 1928.38 25.47 o -3 5 1 15.05 8.58 2.67 o -2 5 1 258.86 284.90 6.30 o -1 5 1 8.34 6.23 2.38 o 0 5 1 170.32 156.85 5.12 o 1 5 1 1543.64 1574.96 17.55 o 2 5 1 6553.82 6877.29 79.32 o 3 5 1 7261.58 7225.59 67.97 o 4 5 1 4417.06 4216.92 45.48 o 5 5 1 1879.49 1788.80 26.33 o 6 5 1 470.14 484.79 17.33 o 7 5 1 1979.34 1878.59 42.52 o 8 5 1 1603.83 1543.31 40.57 o 9 5 1 409.27 380.07 29.12 o 10 5 1 12.07 6.13 9.50 o -10 6 1 340.91 329.39 34.33 o -9 6 1 137.34 128.32 14.53 o -8 6 1 1956.23 1917.15 38.05 o -7 6 1 1070.84 1094.06 25.95 o -6 6 1 570.33 547.36 18.19 o -5 6 1 1152.14 1036.39 29.15 o -4 6 1 9.45 12.09 2.92 o -3 6 1 1103.44 1061.28 15.23 o -2 6 1 6451.82 6972.51 70.89 o -1 6 1 8956.66 9814.56 95.59 o 0 6 1 7943.35 8361.75 82.22 o 1 6 1 2268.15 2370.92 24.91 o 2 6 1 3037.79 3128.91 36.08 o 3 6 1 2922.65 2980.65 33.53 o 4 6 1 105.54 107.26 6.09 o 5 6 1 1363.83 1279.27 21.75 o 6 6 1 251.25 221.95 13.09 o 7 6 1 1229.22 1259.94 34.32 o 8 6 1 203.38 195.36 16.13 o 9 6 1 431.31 434.06 24.07 o 10 6 1 603.16 647.70 43.57 o -10 7 1 50.84 38.25 13.21 o -9 7 1 222.70 183.14 20.30 o -8 7 1 894.61 871.38 25.99 o -7 7 1 0.02 -0.30 3.96 o -6 7 1 962.53 934.15 19.50 o -5 7 1 456.99 454.63 12.38 o -4 7 1 857.77 898.18 14.78 o -3 7 1 845.25 931.08 14.45 o -2 7 1 18099.09 19071.91 179.99 o -1 7 1 797.04 850.71 14.62 o 0 7 1 6020.07 6121.52 63.37 o 1 7 1 2990.58 3324.80 33.51 o 2 7 1 93.52 113.08 5.22 o 3 7 1 14.71 0.27 1.92 o 4 7 1 86.39 59.46 5.11 o 5 7 1 108.37 92.08 8.31 o 6 7 1 429.55 423.50 15.32 o 7 7 1 1.72 14.38 7.13 o 8 7 1 467.46 454.41 22.25 o 9 7 1 1.74 8.24 7.74 o -10 8 1 41.14 40.25 16.29 o -9 8 1 77.24 47.59 12.59 o -8 8 1 28.73 36.91 10.76 o -7 8 1 3165.44 3273.33 49.18 o -6 8 1 1053.88 1024.30 24.36 o -5 8 1 30.27 42.47 6.64 o -4 8 1 39.91 24.87 3.49 o -3 8 1 854.47 817.29 15.55 o -2 8 1 2231.78 2172.55 28.95 o -1 8 1 11720.34 12229.30 119.54 o 0 8 1 3437.44 3542.74 41.04 o 1 8 1 8964.61 9072.95 183.24 o 2 8 1 7202.60 7608.84 63.85 o 3 8 1 3727.94 3849.75 36.96 o 4 8 1 283.86 323.88 9.94 o 5 8 1 836.16 774.98 16.96 o 6 8 1 21.82 22.21 5.96 o 7 8 1 72.07 82.36 13.57 o 8 8 1 37.48 45.88 12.29 o 9 8 1 102.22 103.12 14.60 o -9 9 1 271.29 284.81 23.96 o -8 9 1 1629.52 1641.99 50.26 o -7 9 1 822.78 820.93 22.11 o -6 9 1 807.37 753.48 23.01 o -5 9 1 175.65 204.24 10.30 o -4 9 1 32.76 45.74 5.45 o -3 9 1 1221.77 1238.14 18.18 o -2 9 1 86.30 72.30 4.68 o -1 9 1 105.35 96.96 6.04 o 0 9 1 693.80 721.11 14.41 o 1 9 1 12918.57 12928.72 146.74 o 2 9 1 18888.42 19275.54 166.52 o 3 9 1 1109.50 1107.78 15.66 o 4 9 1 164.39 161.09 8.61 o 5 9 1 7.51 6.15 4.15 o 6 9 1 988.44 1005.44 24.48 o 7 9 1 933.26 937.01 29.79 o 8 9 1 281.87 291.40 19.39 o 9 9 1 1086.07 1067.05 36.63 o -9 10 1 32.13 19.98 14.70 o -8 10 1 182.23 200.53 29.05 o -7 10 1 661.11 673.41 23.80 o -6 10 1 529.69 525.29 19.51 o -5 10 1 14.25 9.01 4.25 o -4 10 1 842.20 796.11 17.77 o -3 10 1 152.22 136.07 6.11 o -2 10 1 169.86 204.48 9.89 o -1 10 1 1335.47 1326.83 22.14 o 0 10 1 1508.91 1595.60 24.48 o 1 10 1 1522.44 1503.58 27.36 o 2 10 1 3529.44 3604.30 38.90 o 3 10 1 414.41 393.74 10.37 o 4 10 1 117.76 111.81 6.90 o 5 10 1 7.02 11.46 5.39 o 6 10 1 0.80 3.39 4.85 o 7 10 1 50.77 27.50 9.59 o 8 10 1 46.87 43.58 10.49 o 9 10 1 161.68 143.80 21.01 o -9 11 1 44.57 25.21 15.45 o -8 11 1 25.64 28.29 14.23 o -7 11 1 44.57 50.99 10.97 o -6 11 1 32.53 10.68 15.02 o -5 11 1 182.38 166.07 15.03 o -4 11 1 39.57 31.17 7.56 o -3 11 1 551.82 568.36 19.20 o -2 11 1 368.62 406.19 14.20 o -1 11 1 25.33 26.93 4.60 o 0 11 1 1067.43 1037.75 22.78 o 1 11 1 3953.29 3918.30 47.83 o 2 11 1 7465.43 7674.65 85.71 o 3 11 1 180.28 190.94 8.86 o 4 11 1 1186.45 1163.06 27.74 o 5 11 1 343.07 342.03 14.05 o 6 11 1 7.52 7.76 5.62 o 7 11 1 149.79 153.52 18.24 o 8 11 1 35.19 45.60 17.95 o -9 12 1 30.70 28.17 18.01 o -8 12 1 823.23 747.10 51.18 o -7 12 1 2923.19 2946.45 146.07 o -6 12 1 1046.73 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