#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236838.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_2236838_Fobs loop_ _publ_author_name 'Chen, Juan' _publ_section_title ; Chlorido{N-[(diethylamino)dimethylsilyl]anilido-\kN}(N,N,N',N'-tetramethylethane-1,2-diamine-\k^2^N,N')iron(II) ; _journal_coeditor_code CV5351 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1444 _journal_volume 68 _journal_year 2012 _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 105.157 _cell_angle_gamma 90.000 _cell_length_a 16.2317 _cell_length_b 10.7821 _cell_length_c 14.2098 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file cv5351Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.68 _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 12149.96 14394.65 128.03 o 3 0 0 19922.21 18960.92 160.36 o 4 0 0 839.34 853.45 34.54 o 5 0 0 1561.31 1409.52 45.64 o 6 0 0 14.86 25.02 20.53 o 7 0 0 22.73 -1.59 19.30 o 8 0 0 2408.28 1941.62 63.88 o 9 0 0 1252.31 1034.43 56.13 o 10 0 0 0.01 8.11 31.37 o 11 0 0 609.91 430.34 53.75 o 12 0 0 1733.93 1602.30 79.12 o 13 0 0 253.08 202.83 47.76 o 14 0 0 1483.86 1316.29 80.62 o 15 0 0 192.34 276.05 59.56 o 16 0 0 7.09 50.58 45.11 o 17 0 0 79.89 75.03 34.85 o 18 0 0 70.80 29.36 69.92 o 1 1 0 523.02 613.03 9.89 o 2 1 0 2998.05 3648.49 72.50 o 3 1 0 549.70 515.68 14.01 o 4 1 0 649.80 586.48 18.66 o 5 1 0 5474.57 5257.27 84.90 o 6 1 0 937.90 691.62 28.41 o 7 1 0 19.06 7.06 14.83 o 8 1 0 12.02 38.68 19.33 o 9 1 0 62.49 47.22 20.66 o 10 1 0 51.50 39.21 22.86 o 11 1 0 32.40 18.86 22.99 o 12 1 0 270.85 315.28 37.69 o 13 1 0 74.53 63.55 24.84 o 14 1 0 23.40 43.33 24.01 o 15 1 0 13.98 69.28 26.18 o 16 1 0 223.01 236.22 31.91 o 17 1 0 30.50 47.49 26.93 o 18 1 0 16.27 26.54 28.95 o 0 2 0 13783.00 13856.62 88.55 o 1 2 0 2079.73 2482.62 31.60 o 2 2 0 4431.61 4886.83 34.50 o 3 2 0 473.89 426.18 15.66 o 4 2 0 1.45 20.63 11.13 o 5 2 0 2271.96 2364.33 36.92 o 6 2 0 12654.60 12852.50 90.06 o 7 2 0 121.87 146.06 18.24 o 8 2 0 6319.87 6546.13 145.06 o 9 2 0 2898.86 2353.36 45.95 o 10 2 0 100.27 142.88 22.92 o 11 2 0 222.53 324.28 41.49 o 12 2 0 2136.94 1751.23 47.45 o 13 2 0 381.23 371.12 33.39 o 14 2 0 318.39 317.00 32.49 o 15 2 0 106.26 110.75 45.71 o 16 2 0 59.08 60.53 33.10 o 17 2 0 56.08 14.36 27.85 o 18 2 0 24.31 -14.72 26.20 o 1 3 0 26.60 27.99 6.24 o 2 3 0 1173.33 1106.57 35.65 o 3 3 0 461.04 575.65 18.45 o 4 3 0 5491.60 5804.05 192.21 o 5 3 0 2121.50 2324.80 94.14 o 6 3 0 920.79 1050.83 29.00 o 7 3 0 3498.59 3455.53 50.33 o 8 3 0 393.54 372.16 24.09 o 9 3 0 3.66 -1.63 16.71 o 10 3 0 1433.34 1229.72 39.09 o 11 3 0 99.17 101.15 23.50 o 12 3 0 269.85 253.69 29.21 o 13 3 0 0.69 -11.09 20.65 o 14 3 0 34.18 18.75 26.65 o 15 3 0 2.25 -13.38 22.88 o 16 3 0 44.06 12.13 25.76 o 17 3 0 14.55 12.15 28.48 o 18 3 0 53.65 55.96 38.33 o 0 4 0 692.86 1018.20 31.09 o 1 4 0 5498.89 5270.53 80.44 o 2 4 0 1565.21 1470.58 39.83 o 3 4 0 2121.66 2568.74 57.03 o 4 4 0 209.93 242.26 16.38 o 5 4 0 314.96 275.96 24.83 o 6 4 0 4247.23 4181.28 54.60 o 7 4 0 394.33 343.76 23.41 o 8 4 0 583.38 531.68 27.92 o 9 4 0 740.06 732.53 39.39 o 10 4 0 8.72 10.68 19.50 o 11 4 0 63.22 45.58 21.70 o 12 4 0 89.22 111.53 25.45 o 13 4 0 1.94 9.96 20.53 o 14 4 0 47.85 77.80 25.85 o 15 4 0 7.88 15.94 24.69 o 16 4 0 57.24 11.30 53.80 o 17 4 0 10.31 -19.74 37.32 o 1 5 0 325.14 265.41 15.76 o 2 5 0 1980.49 2224.56 33.14 o 3 5 0 796.44 697.61 22.25 o 4 5 0 6451.33 5814.14 87.29 o 5 5 0 25.86 34.08 13.07 o 6 5 0 193.41 304.56 20.94 o 7 5 0 881.03 809.67 31.41 o 8 5 0 805.13 853.71 34.62 o 9 5 0 91.93 138.43 24.08 o 10 5 0 2479.24 2260.46 86.62 o 11 5 0 140.89 193.93 27.79 o 12 5 0 583.85 534.84 34.68 o 13 5 0 446.92 471.50 37.38 o 14 5 0 98.89 110.08 27.22 o 15 5 0 31.30 44.52 26.17 o 16 5 0 221.19 210.42 42.70 o 17 5 0 23.46 7.50 33.30 o 0 6 0 84.97 26.56 17.04 o 1 6 0 577.62 798.11 24.51 o 2 6 0 2015.70 1815.74 33.13 o 3 6 0 345.72 310.88 20.49 o 4 6 0 948.23 969.29 42.68 o 5 6 0 105.81 152.16 12.41 o 6 6 0 2.26 8.07 14.41 o 7 6 0 25.21 23.90 18.15 o 8 6 0 87.84 96.99 22.32 o 9 6 0 151.48 163.27 26.38 o 10 6 0 145.18 169.48 27.37 o 11 6 0 645.89 601.28 36.09 o 12 6 0 64.67 52.71 21.70 o 13 6 0 29.17 48.20 23.40 o 14 6 0 68.55 53.71 25.26 o 15 6 0 26.70 49.05 35.72 o 16 6 0 17.16 -44.04 29.36 o 1 7 0 259.97 319.71 22.36 o 2 7 0 4313.37 3746.90 51.40 o 3 7 0 286.20 401.84 24.12 o 4 7 0 2164.48 2199.53 41.26 o 5 7 0 1031.09 931.49 31.64 o 6 7 0 0.60 -6.52 15.11 o 7 7 0 110.25 109.83 20.42 o 8 7 0 669.52 617.16 34.09 o 9 7 0 60.03 93.47 24.48 o 10 7 0 733.67 686.47 36.47 o 11 7 0 1.10 -9.44 19.09 o 12 7 0 517.96 515.84 35.26 o 13 7 0 319.14 327.10 35.31 o 14 7 0 19.77 76.67 34.95 o 15 7 0 67.57 14.64 33.60 o 0 8 0 1606.84 1247.56 57.14 o 1 8 0 131.70 213.11 21.71 o 2 8 0 150.49 258.87 23.22 o 3 8 0 11.51 0.73 15.92 o 4 8 0 97.01 87.69 19.38 o 5 8 0 695.04 695.81 30.71 o 6 8 0 0.11 -4.70 16.68 o 7 8 0 12.20 2.50 17.31 o 8 8 0 30.10 -2.97 19.97 o 9 8 0 105.97 78.48 24.77 o 10 8 0 91.21 135.01 27.74 o 11 8 0 9.77 2.05 23.64 o 12 8 0 5.08 59.42 24.42 o 13 8 0 0.84 13.21 31.85 o 14 8 0 98.93 94.34 37.27 o 1 9 0 552.05 511.91 29.15 o 2 9 0 40.61 37.74 17.79 o 3 9 0 1888.21 1875.85 43.98 o 4 9 0 1782.55 1478.32 40.06 o 5 9 0 20.55 54.99 19.94 o 6 9 0 647.43 636.99 30.76 o 7 9 0 672.87 698.72 32.63 o 8 9 0 382.26 395.60 36.32 o 9 9 0 19.37 11.32 31.25 o 10 9 0 308.05 392.76 37.94 o 11 9 0 241.19 227.71 34.88 o 12 9 0 9.63 -16.69 35.86 o 13 9 0 93.30 61.74 38.48 o 0 10 0 350.12 453.96 40.24 o 1 10 0 2.60 -18.52 15.74 o 2 10 0 51.83 23.04 17.87 o 3 10 0 6.13 -7.13 16.72 o 4 10 0 93.67 88.40 22.06 o 5 10 0 1.67 -23.70 17.43 o 6 10 0 457.96 458.94 32.71 o 7 10 0 9.89 10.60 30.97 o 8 10 0 424.64 561.16 42.96 o 9 10 0 69.71 55.24 28.22 o 10 10 0 4.22 5.92 24.91 o 11 10 0 0.53 46.43 49.61 o 1 11 0 546.49 534.51 32.31 o 2 11 0 330.84 335.41 31.21 o 3 11 0 6.19 28.26 20.50 o 4 11 0 115.80 130.49 25.15 o 5 11 0 345.36 373.27 32.56 o 6 11 0 10.95 -30.27 20.18 o 7 11 0 57.29 77.08 27.16 o 8 11 0 23.15 -39.97 30.80 o 9 11 0 0.25 -42.84 28.56 o 0 12 0 441.83 506.47 47.14 o 1 12 0 25.26 30.93 20.91 o 2 12 0 75.14 69.04 22.67 o 3 12 0 106.22 115.62 29.79 o 4 12 0 119.14 128.54 31.99 o 5 12 0 21.63 -33.22 22.14 o 6 12 0 345.74 411.98 42.05 o -18 1 1 119.01 112.78 30.74 o -17 1 1 3.81 -6.18 23.70 o -16 1 1 107.40 118.20 28.31 o -15 1 1 312.42 378.44 35.41 o -14 1 1 93.14 90.70 25.38 o -13 1 1 1106.16 985.02 39.01 o -12 1 1 403.43 461.70 32.90 o -11 1 1 743.58 760.10 33.05 o -10 1 1 1409.94 1146.26 35.20 o -9 1 1 2392.60 2307.00 43.27 o -8 1 1 517.95 547.38 23.77 o -7 1 1 5560.57 5261.03 55.18 o -6 1 1 3614.45 3934.10 44.44 o -5 1 1 3388.66 3114.07 44.77 o -4 1 1 65.22 128.78 12.12 o -3 1 1 4024.47 4471.87 49.69 o -2 1 1 1981.68 2177.74 20.77 o -1 1 1 15980.94 18537.95 120.80 o 0 1 1 8635.33 9579.27 132.48 o 1 1 1 35143.35 37073.88 136.67 o 2 1 1 12144.23 12604.94 155.74 o 3 1 1 78.94 69.84 11.84 o 4 1 1 229.37 256.77 21.43 o 5 1 1 2913.58 3102.80 51.31 o 6 1 1 243.93 293.11 24.40 o 7 1 1 1213.97 1052.11 37.88 o 8 1 1 470.67 388.20 28.59 o 9 1 1 1587.36 1515.63 99.08 o 10 1 1 1678.26 1560.89 60.75 o 11 1 1 1283.45 1229.87 63.40 o 12 1 1 350.18 419.05 43.04 o 13 1 1 1077.59 1023.64 53.88 o 14 1 1 815.76 701.55 48.82 o 15 1 1 105.12 98.43 27.65 o 16 1 1 349.61 330.60 37.34 o 17 1 1 36.13 9.63 25.49 o 18 1 1 3.72 24.65 28.10 o -18 2 1 21.02 77.98 37.97 o -17 2 1 107.51 105.72 30.29 o -16 2 1 32.61 59.65 27.58 o -15 2 1 207.58 219.85 31.14 o -14 2 1 34.18 42.06 38.17 o -13 2 1 83.07 58.80 22.47 o -12 2 1 217.44 230.83 29.34 o -11 2 1 11.35 20.76 19.18 o -10 2 1 262.96 352.51 29.50 o -9 2 1 472.84 447.97 25.42 o -8 2 1 271.14 342.86 22.97 o -7 2 1 96.61 111.44 15.66 o -6 2 1 1126.40 1358.60 29.42 o -5 2 1 1668.64 1727.96 29.93 o -4 2 1 864.72 974.80 23.50 o -3 2 1 7846.85 8880.31 88.38 o -2 2 1 29210.63 32192.71 327.60 o -1 2 1 6374.51 7181.45 80.35 o 0 2 1 2273.98 2700.77 47.75 o 1 2 1 2207.47 2309.03 40.42 o 2 2 1 559.81 568.76 14.45 o 3 2 1 1744.29 1895.32 41.64 o 4 2 1 403.29 439.15 17.25 o 5 2 1 231.20 306.67 18.25 o 6 2 1 385.25 405.27 20.51 o 7 2 1 1020.20 967.83 51.44 o 8 2 1 59.07 68.31 16.51 o 9 2 1 87.77 53.02 17.96 o 10 2 1 85.31 103.40 20.77 o 11 2 1 222.53 292.08 36.03 o 12 2 1 1008.74 813.32 36.87 o 13 2 1 19.82 36.38 23.12 o 14 2 1 7.51 -29.78 19.85 o 15 2 1 109.77 142.62 29.19 o 16 2 1 64.37 1.44 28.40 o 17 2 1 0.11 -35.04 36.08 o 18 2 1 34.47 -13.73 26.03 o -18 3 1 16.87 -9.02 32.63 o -17 3 1 2.29 -34.25 29.25 o -16 3 1 7.69 6.56 24.95 o -15 3 1 304.02 379.74 37.73 o -14 3 1 13.69 2.60 21.50 o -13 3 1 892.37 864.49 38.87 o -12 3 1 620.83 550.27 33.73 o -11 3 1 631.27 527.01 32.71 o -10 3 1 2699.96 2522.49 50.87 o -9 3 1 2678.49 2377.74 46.03 o -8 3 1 22.00 18.90 15.10 o -7 3 1 3192.37 3213.98 118.76 o -6 3 1 3137.40 3109.53 43.36 o -5 3 1 477.69 523.69 20.81 o -4 3 1 379.76 449.23 20.12 o -3 3 1 619.34 781.39 18.62 o -2 3 1 0.58 -0.18 6.44 o -1 3 1 711.77 640.75 13.90 o 0 3 1 49.67 61.13 8.53 o 1 3 1 539.94 627.13 17.22 o 2 3 1 3049.38 3058.52 32.17 o 3 3 1 3289.10 3294.10 74.83 o 4 3 1 2039.06 2386.64 57.03 o 5 3 1 4332.83 4144.60 51.13 o 6 3 1 605.43 697.81 32.12 o 7 3 1 1822.16 1801.50 85.55 o 8 3 1 4262.40 3662.53 55.69 o 9 3 1 0.84 9.34 17.30 o 10 3 1 883.84 815.17 35.63 o 11 3 1 1192.83 1074.96 40.49 o 12 3 1 254.57 281.87 31.31 o 13 3 1 130.62 92.44 24.38 o 14 3 1 161.49 185.11 29.20 o 15 3 1 52.87 78.86 27.31 o 16 3 1 152.23 165.99 31.28 o 17 3 1 5.50 23.52 29.44 o -17 4 1 102.97 92.60 36.63 o -16 4 1 15.87 -58.43 43.35 o -15 4 1 411.39 415.60 37.59 o -14 4 1 0.97 2.29 21.32 o -13 4 1 285.00 339.03 32.82 o -12 4 1 55.70 73.53 23.52 o -11 4 1 392.87 439.23 32.83 o -10 4 1 460.98 418.97 31.02 o -9 4 1 2373.27 2141.71 48.74 o -8 4 1 3333.92 3404.74 101.51 o -7 4 1 986.18 970.64 30.63 o -6 4 1 30.77 36.83 14.03 o -5 4 1 4117.04 4621.59 137.69 o -4 4 1 4579.78 4684.06 51.08 o -3 4 1 3546.22 3740.13 33.84 o -2 4 1 3014.46 3021.51 53.02 o -1 4 1 6526.77 7433.39 84.88 o 0 4 1 2334.97 2281.62 38.16 o 1 4 1 413.64 408.39 16.52 o 2 4 1 751.96 666.44 19.64 o 3 4 1 7105.18 7274.66 61.67 o 4 4 1 9996.45 10110.88 136.98 o 5 4 1 1789.87 1883.94 52.64 o 6 4 1 7242.02 7158.01 73.46 o 7 4 1 445.11 386.07 24.68 o 8 4 1 11.91 10.17 16.45 o 9 4 1 337.93 431.08 31.36 o 10 4 1 448.79 446.74 36.86 o 11 4 1 26.66 16.46 20.84 o 12 4 1 16.51 48.60 21.66 o 13 4 1 103.71 144.11 26.71 o 14 4 1 0.24 13.61 23.08 o 15 4 1 0.46 -2.04 23.91 o 16 4 1 46.84 23.32 25.82 o 17 4 1 32.35 -12.66 24.93 o -17 5 1 11.98 -4.74 32.81 o -16 5 1 73.40 87.67 38.69 o -15 5 1 102.90 109.32 35.54 o -14 5 1 13.99 7.74 26.51 o -13 5 1 3.63 1.10 20.74 o -12 5 1 6.35 13.00 23.06 o -11 5 1 95.81 116.41 24.68 o -10 5 1 2.30 -20.76 22.26 o -9 5 1 78.40 99.66 22.06 o -8 5 1 0.60 -22.70 15.51 o -7 5 1 275.53 335.68 25.25 o -6 5 1 12.24 16.50 15.15 o -5 5 1 1313.57 1283.99 28.64 o -4 5 1 2368.49 2294.30 27.53 o -3 5 1 201.31 182.41 12.28 o -2 5 1 2949.41 2970.81 54.32 o -1 5 1 3425.35 3467.60 63.96 o 0 5 1 2618.79 2322.58 41.49 o 1 5 1 1181.19 1430.75 44.91 o 2 5 1 2614.76 2888.78 61.05 o 3 5 1 5735.71 5968.08 69.97 o 4 5 1 111.38 117.81 14.66 o 5 5 1 358.46 433.01 21.31 o 6 5 1 249.52 276.81 20.95 o 7 5 1 351.00 393.46 30.27 o 8 5 1 16.52 19.26 20.42 o 9 5 1 885.81 793.86 34.83 o 10 5 1 896.15 837.43 36.91 o 11 5 1 2.02 -8.58 20.89 o 12 5 1 121.59 131.28 26.01 o 13 5 1 8.44 21.57 23.89 o 14 5 1 73.83 125.57 28.38 o 15 5 1 8.36 14.30 23.73 o 16 5 1 11.27 -17.08 25.35 o -16 6 1 170.90 189.12 42.24 o -15 6 1 88.44 122.95 39.74 o -14 6 1 392.34 466.70 53.57 o -13 6 1 174.34 182.78 28.85 o -12 6 1 10.26 24.84 22.11 o -11 6 1 656.42 617.28 34.18 o -10 6 1 138.82 147.86 25.60 o -9 6 1 1586.34 1479.83 44.92 o -8 6 1 946.50 849.34 34.73 o -7 6 1 1409.17 1466.56 41.56 o -6 6 1 410.52 450.97 25.56 o -5 6 1 595.73 528.57 18.14 o -4 6 1 554.21 557.24 17.49 o -3 6 1 5532.26 5124.35 74.11 o -2 6 1 4969.51 4552.79 40.03 o -1 6 1 206.93 185.25 16.32 o 0 6 1 2066.53 1852.27 33.27 o 1 6 1 1099.01 1049.35 34.10 o 2 6 1 882.81 820.44 28.26 o 3 6 1 2435.47 2237.86 37.79 o 4 6 1 4458.43 4153.28 51.32 o 5 6 1 202.57 242.13 24.80 o 6 6 1 450.08 447.41 25.16 o 7 6 1 64.06 85.59 18.68 o 8 6 1 39.30 63.97 22.36 o 9 6 1 611.36 586.43 48.32 o 10 6 1 342.30 341.75 32.65 o 11 6 1 465.87 460.31 32.86 o 12 6 1 699.46 713.50 38.28 o 13 6 1 0.30 -15.03 20.77 o 14 6 1 217.60 253.09 33.77 o 15 6 1 156.40 204.23 33.15 o 16 6 1 78.77 60.37 29.57 o -15 7 1 5.50 20.98 36.31 o -14 7 1 18.83 25.69 33.07 o -13 7 1 0.62 -25.14 26.45 o -12 7 1 8.61 14.96 22.64 o -11 7 1 4.78 -1.95 20.81 o -10 7 1 262.98 246.67 32.06 o -9 7 1 191.44 214.55 27.88 o -8 7 1 0.64 -3.13 19.92 o -7 7 1 47.92 71.55 20.66 o -6 7 1 104.11 106.33 19.19 o -5 7 1 806.65 797.46 41.34 o -4 7 1 144.90 196.62 20.30 o -3 7 1 0.69 -11.34 13.31 o -2 7 1 5.24 19.50 14.67 o -1 7 1 94.55 87.41 16.54 o 0 7 1 411.25 426.82 31.85 o 1 7 1 59.45 93.84 16.12 o 2 7 1 111.41 135.59 18.10 o 3 7 1 30.92 58.48 16.51 o 4 7 1 355.84 324.27 23.56 o 5 7 1 214.50 255.55 25.56 o 6 7 1 8.45 -5.74 15.41 o 7 7 1 25.34 17.04 17.46 o 8 7 1 65.37 109.88 23.85 o 9 7 1 294.69 329.44 32.54 o 10 7 1 5.81 18.38 21.26 o 11 7 1 66.33 75.96 24.92 o 12 7 1 39.07 31.76 23.22 o 13 7 1 22.33 29.80 24.67 o 14 7 1 9.35 -22.51 24.19 o 15 7 1 6.41 -11.59 25.78 o -14 8 1 248.54 235.90 51.59 o -13 8 1 66.85 30.61 34.39 o -12 8 1 32.51 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