#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223778.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_2223778_Fobs loop_ _publ_author_name 'Nielsen, Anne' 'McKenzie, Christine J.' 'Bond, Andrew D.' _publ_section_title ; Trichlorido[(methyl{2-[methyl(2-pyridylmethyl)amino]ethyl}amino)acetonitrile]iron(III) methanol hemisolvate ; _journal_coeditor_code HB5138 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1437 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.733 _cell_angle_gamma 90.000 _cell_length_a 34.2434 _cell_length_b 7.1331 _cell_length_c 15.4835 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file hb5138Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cm0621 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 340.03 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 6 0 0 29381.21 29744.12 737.68 o 8 0 0 2061.29 2453.15 125.04 o 10 0 0 86580.02 93231.02 2560.81 o 12 0 0 20122.91 18344.62 720.06 o 14 0 0 940.58 1077.30 79.45 o 16 0 0 6723.83 7297.92 418.10 o 18 0 0 13545.26 13579.01 548.90 o 20 0 0 1889.68 2054.94 391.01 o 22 0 0 5626.20 5297.48 319.60 o 24 0 0 4805.32 5347.41 343.38 o 26 0 0 1061.60 1431.32 589.63 o 28 0 0 6530.03 6482.83 570.97 o 30 0 0 7318.01 9904.54 766.34 o 32 0 0 2.56 939.80 505.76 o 5 1 0 31681.31 31587.13 289.11 o 7 1 0 5724.91 4690.75 65.89 o 9 1 0 5989.36 6355.27 78.66 o 11 1 0 721.14 807.66 26.91 o 13 1 0 1777.96 1950.88 43.39 o 15 1 0 7742.98 7218.33 120.57 o 17 1 0 6798.75 6599.64 125.53 o 19 1 0 10327.52 10592.85 201.78 o 21 1 0 5095.66 5004.46 121.19 o 23 1 0 4968.49 5048.39 135.33 o 25 1 0 3.72 -28.62 77.11 o 27 1 0 7688.04 7922.77 273.64 o 29 1 0 1647.73 1915.65 221.15 o 31 1 0 5699.34 5444.88 659.16 o 33 1 0 1701.98 1858.74 610.42 o 0 2 0 34924.30 38517.57 482.90 o 2 2 0 6364.11 6174.94 64.76 o 4 2 0 3339.05 2933.35 44.13 o 6 2 0 592.60 388.79 19.81 o 8 2 0 19628.29 17337.01 157.57 o 10 2 0 12865.81 12895.44 133.37 o 12 2 0 19584.15 19760.45 210.14 o 14 2 0 19285.61 18142.73 214.95 o 16 2 0 5045.03 5673.69 92.17 o 18 2 0 9781.35 9245.25 137.23 o 20 2 0 6183.57 6353.61 112.53 o 22 2 0 12260.29 11755.01 215.15 o 24 2 0 822.83 1011.89 71.57 o 26 2 0 15162.61 14376.71 350.62 o 28 2 0 281.50 354.86 145.12 o 30 2 0 2427.01 2180.34 189.19 o 32 2 0 564.90 658.23 238.00 o 1 3 0 8.20 190.05 31.65 o 3 3 0 422.25 487.18 27.90 o 5 3 0 474.57 488.28 27.26 o 7 3 0 36865.93 35220.59 308.14 o 9 3 0 283.71 356.96 30.05 o 11 3 0 26064.16 24532.63 239.85 o 13 3 0 310.00 155.07 38.54 o 15 3 0 21186.70 21108.19 229.04 o 17 3 0 2666.85 2815.18 64.80 o 19 3 0 12814.53 12261.51 169.14 o 21 3 0 332.34 319.43 64.31 o 23 3 0 9304.39 8712.55 149.57 o 25 3 0 4161.81 3878.33 137.82 o 27 3 0 3188.18 3034.95 161.48 o 29 3 0 213.11 91.23 173.96 o 31 3 0 410.41 234.72 186.54 o 33 3 0 7.55 51.20 235.86 o 0 4 0 963.42 1020.07 51.81 o 2 4 0 747.68 858.92 39.89 o 4 4 0 20659.95 20423.79 193.38 o 6 4 0 826.43 877.52 39.35 o 8 4 0 41361.53 40134.20 366.81 o 10 4 0 16770.15 15304.17 162.13 o 12 4 0 6192.85 6202.78 85.72 o 14 4 0 4300.35 4167.29 78.27 o 16 4 0 1390.76 1525.69 78.16 o 18 4 0 5.69 -27.88 60.56 o 20 4 0 6832.26 6941.78 139.83 o 22 4 0 655.78 805.37 111.64 o 24 4 0 657.38 591.26 114.80 o 26 4 0 878.48 957.90 152.82 o 28 4 0 1121.72 1519.01 237.04 o 30 4 0 702.79 562.89 287.96 o 32 4 0 26.98 -257.61 294.93 o 1 5 0 8917.18 9253.84 117.06 o 3 5 0 15106.66 14575.51 158.86 o 5 5 0 5858.60 5752.00 87.67 o 7 5 0 14732.44 14279.04 163.97 o 9 5 0 194.99 157.73 49.69 o 11 5 0 15211.42 14750.22 183.16 o 13 5 0 3070.76 3387.86 80.78 o 15 5 0 2689.97 2688.94 80.49 o 17 5 0 4190.14 3898.93 139.78 o 19 5 0 3706.53 3694.17 169.68 o 21 5 0 2435.17 2348.42 156.44 o 23 5 0 1110.50 902.50 189.23 o 25 5 0 26.39 46.25 220.66 o 27 5 0 5.41 167.76 228.39 o 29 5 0 939.31 1020.13 247.88 o 0 6 0 9366.21 9196.16 246.50 o 2 6 0 2368.40 2450.86 98.25 o 4 6 0 1735.84 1733.01 85.29 o 6 6 0 4510.07 5108.58 145.76 o 8 6 0 51.63 77.18 79.25 o 10 6 0 654.66 710.99 78.54 o 12 6 0 7000.21 7122.20 161.69 o 14 6 0 703.56 464.92 121.85 o 16 6 0 8727.99 9228.68 260.70 o 18 6 0 4510.19 4646.23 261.37 o 20 6 0 574.04 643.26 224.37 o 22 6 0 865.19 951.77 259.51 o 24 6 0 95.47 27.88 261.36 o 1 7 0 159.30 109.83 120.89 o 3 7 0 1573.18 1608.58 130.64 o 5 7 0 444.06 420.88 127.58 o 7 7 0 867.58 855.75 149.73 o 9 7 0 178.34 221.62 137.61 o 11 7 0 1944.45 1536.03 147.36 o 13 7 0 42.96 32.38 210.99 o 15 7 0 7373.16 7427.66 589.98 o 17 7 0 1217.16 1290.75 211.75 o 19 7 0 3370.81 3027.53 1172.36 o 0 8 0 3106.34 3504.39 390.11 o 2 8 0 14.29 -2.14 220.58 o 4 8 0 2804.01 3070.91 236.39 o 6 8 0 88.60 225.12 289.49 o 8 8 0 2781.62 2946.52 281.59 o 10 8 0 118.82 138.49 186.36 o 12 8 0 590.03 693.62 348.03 o -33 1 1 78.62 -43.96 510.54 o -31 1 1 558.67 1283.26 475.21 o -29 1 1 179.47 583.41 230.79 o -27 1 1 70.99 74.35 108.19 o -25 1 1 3790.06 3902.75 116.79 o -23 1 1 689.64 889.66 64.44 o -21 1 1 105.85 27.54 53.40 o -19 1 1 24.44 23.31 49.23 o -17 1 1 331.98 280.10 38.71 o -15 1 1 16252.78 17476.30 267.37 o -13 1 1 5066.54 5937.23 93.39 o -11 1 1 5480.50 5172.60 78.61 o -9 1 1 23352.29 21130.43 232.67 o -7 1 1 305.97 443.40 21.78 o -5 1 1 1163.33 1016.61 17.52 o 3 1 1 368.60 471.50 16.37 o 5 1 1 25318.20 26201.13 250.74 o 7 1 1 56387.52 67454.34 709.34 o 9 1 1 2972.49 3375.10 55.51 o 11 1 1 26713.87 27867.80 333.54 o 13 1 1 177.64 204.94 32.09 o 15 1 1 1032.90 1112.40 46.37 o 17 1 1 10060.84 9630.92 144.22 o 19 1 1 226.48 287.06 46.09 o 21 1 1 18819.25 18314.36 324.19 o 23 1 1 5.82 13.06 71.01 o 25 1 1 6185.12 5758.88 164.32 o 27 1 1 5489.90 5445.49 287.24 o 29 1 1 0.50 308.13 325.26 o 31 1 1 335.63 793.44 586.38 o -32 2 1 2194.51 1904.86 463.91 o -30 2 1 450.27 538.39 190.47 o -28 2 1 4068.66 4241.00 264.57 o -26 2 1 394.95 434.16 98.58 o -24 2 1 3044.64 2954.37 122.40 o -22 2 1 971.96 968.60 101.42 o -20 2 1 1343.09 1195.76 62.56 o -18 2 1 17504.90 17599.21 228.41 o -16 2 1 3805.16 4068.48 64.79 o -14 2 1 3929.27 3896.18 61.17 o -12 2 1 12105.54 12108.24 134.96 o -10 2 1 36231.70 35003.81 324.38 o -8 2 1 8353.25 7491.96 75.68 o -6 2 1 124.81 120.44 17.70 o -4 2 1 31169.19 30905.57 267.46 o -2 2 1 21139.57 21612.86 195.82 o 0 2 1 31836.60 31072.61 287.14 o 2 2 1 8924.72 7932.96 80.60 o 4 2 1 4579.36 4879.51 52.81 o 6 2 1 18520.25 18567.13 171.25 o 8 2 1 2971.17 3421.96 44.86 o 10 2 1 27638.09 28043.15 273.12 o 12 2 1 401.12 527.94 34.88 o 14 2 1 2296.82 2537.39 54.83 o 16 2 1 2338.28 2380.80 54.36 o 18 2 1 4140.48 4091.93 85.36 o 20 2 1 5249.55 5328.66 142.21 o 22 2 1 4320.38 4212.91 94.71 o 24 2 1 377.72 372.36 73.59 o 26 2 1 233.23 188.59 113.24 o 28 2 1 2315.35 2466.83 312.28 o 30 2 1 1300.76 1373.25 158.36 o 32 2 1 256.96 221.46 192.56 o -33 3 1 333.38 84.15 226.44 o -31 3 1 1920.83 2080.60 202.82 o -29 3 1 10.61 -42.44 135.71 o -27 3 1 3066.80 3000.88 155.73 o -25 3 1 2843.41 3086.97 113.55 o -23 3 1 6.08 -9.41 67.15 o -21 3 1 9814.65 9376.99 161.23 o -19 3 1 1705.12 1529.81 73.81 o -17 3 1 8453.98 8430.60 125.81 o -15 3 1 15706.53 14819.15 191.59 o -13 3 1 2882.65 3014.28 58.27 o -11 3 1 10845.46 10840.94 111.73 o -9 3 1 375.73 522.34 54.41 o -7 3 1 1675.69 2153.39 93.85 o -5 3 1 3048.92 2731.69 43.04 o -3 3 1 2.48 34.00 24.71 o -1 3 1 6444.95 6615.37 74.18 o 1 3 1 4287.74 4468.51 58.54 o 3 3 1 406.89 398.87 28.11 o 5 3 1 42.22 -0.63 25.22 o 7 3 1 353.22 175.91 28.08 o 9 3 1 254.47 361.91 34.85 o 11 3 1 22.47 0.75 30.89 o 13 3 1 171.53 209.24 42.93 o 15 3 1 147.01 185.31 42.92 o 17 3 1 1526.57 1473.76 62.30 o 19 3 1 17.93 109.75 56.22 o 21 3 1 508.45 654.29 71.96 o 23 3 1 1.17 31.71 87.17 o 25 3 1 1180.55 1276.12 119.99 o 27 3 1 274.45 367.71 150.04 o 29 3 1 1000.41 777.82 235.49 o 31 3 1 87.04 1.79 242.74 o 33 3 1 915.37 696.22 261.77 o -32 4 1 15.74 -98.72 289.67 o -30 4 1 75.05 24.08 167.48 o -28 4 1 325.72 347.37 147.52 o -26 4 1 4133.17 4160.43 190.05 o -24 4 1 1533.39 1771.75 115.25 o -22 4 1 4525.09 4136.56 130.19 o -20 4 1 284.40 244.37 73.95 o -18 4 1 1859.54 1935.81 77.57 o -16 4 1 8152.39 7842.33 134.71 o -14 4 1 273.64 263.81 45.20 o -12 4 1 10013.58 9305.91 117.10 o -10 4 1 63.61 106.70 53.18 o -8 4 1 136.93 163.58 37.01 o -6 4 1 3816.54 3593.24 62.63 o -4 4 1 3546.70 3226.66 54.44 o -2 4 1 4529.30 4348.82 63.85 o 0 4 1 2.97 37.93 34.67 o 2 4 1 1682.30 1819.82 45.54 o 4 4 1 1257.56 1297.80 44.13 o 6 4 1 235.07 149.56 36.78 o 8 4 1 7893.48 7765.43 94.38 o 10 4 1 7709.99 7365.32 96.91 o 12 4 1 72.36 -46.14 46.14 o 14 4 1 240.53 262.72 59.72 o 16 4 1 173.48 170.86 62.54 o 18 4 1 1167.48 1256.94 86.64 o 20 4 1 4933.05 5319.60 161.91 o 22 4 1 142.59 79.68 109.42 o 24 4 1 510.32 363.41 146.62 o 26 4 1 20.11 64.07 153.92 o 28 4 1 5.46 110.02 189.52 o 30 4 1 901.04 1245.30 322.88 o -29 5 1 37.53 33.74 228.95 o -27 5 1 619.46 574.99 223.56 o -25 5 1 93.05 130.22 179.22 o -23 5 1 1769.25 1809.25 149.36 o -21 5 1 1346.17 1162.50 140.05 o -19 5 1 2522.47 2538.07 135.27 o -17 5 1 4283.50 4036.93 105.58 o -15 5 1 93.79 -2.56 68.90 o -13 5 1 83.66 79.92 64.06 o -11 5 1 185.47 329.75 52.71 o -9 5 1 299.67 238.76 54.44 o -7 5 1 507.52 492.96 54.13 o -5 5 1 2857.62 2549.84 65.80 o -3 5 1 7.09 44.56 50.14 o -1 5 1 1885.47 2223.87 81.89 o 1 5 1 11.03 84.73 50.37 o 3 5 1 1375.26 1492.16 60.88 o 5 5 1 720.78 668.91 54.79 o 7 5 1 673.32 877.77 58.01 o 9 5 1 20.94 59.41 51.85 o 11 5 1 3.95 14.14 58.87 o 13 5 1 307.25 280.90 64.46 o 15 5 1 738.43 731.58 69.66 o 17 5 1 118.23 26.25 101.83 o 19 5 1 1.49 74.01 125.57 o 21 5 1 129.74 -16.56 145.64 o 23 5 1 1087.99 803.27 195.04 o 25 5 1 500.76 302.22 228.41 o 27 5 1 71.88 -79.72 241.02 o -26 6 1 534.38 702.65 331.36 o -24 6 1 196.04 151.27 261.63 o -22 6 1 1060.16 852.77 226.38 o -20 6 1 1470.17 1235.88 219.34 o -18 6 1 257.62 176.41 113.14 o -16 6 1 1428.22 1514.69 133.00 o -14 6 1 901.22 1123.31 125.61 o -12 6 1 2277.56 2600.64 112.71 o -10 6 1 2671.51 2890.59 100.78 o -8 6 1 3222.58 3348.98 112.28 o -6 6 1 3271.90 3187.41 103.98 o -4 6 1 339.19 446.33 83.72 o -2 6 1 12.19 88.36 73.36 o 0 6 1 1925.48 1718.41 85.57 o 2 6 1 851.01 884.05 81.41 o 4 6 1 1519.83 1434.49 87.62 o 6 6 1 1120.33 1182.21 87.69 o 8 6 1 131.17 65.19 85.75 o 10 6 1 57.32 20.21 79.08 o 12 6 1 220.53 105.63 106.62 o 14 6 1 31.30 46.12 119.74 o 16 6 1 33.93 44.04 116.60 o 18 6 1 103.08 7.82 194.61 o 20 6 1 129.41 280.50 223.34 o 22 6 1 92.70 -119.33 261.27 o 24 6 1 687.63 696.24 337.69 o -21 7 1 397.47 1040.16 720.85 o -19 7 1 14.18 -67.53 171.77 o -17 7 1 1.14 -236.33 236.33 o -15 7 1 1198.73 1113.00 223.63 o -13 7 1 2.69 32.18 204.43 o -11 7 1 2494.09 2641.98 150.54 o -9 7 1 0.14 -27.79 136.03 o -7 7 1 613.17 538.25 140.65 o -5 7 1 1706.53 1706.07 139.63 o -3 7 1 63.39 103.91 121.26 o -1 7 1 600.05 729.11 122.23 o 1 7 1 9.80 47.24 118.59 o 3 7 1 471.81 470.18 123.20 o 5 7 1 360.52 428.25 128.64 o 7 7 1 400.52 420.33 131.12 o 9 7 1 158.61 47.89 136.64 o 11 7 1 87.84 217.38 207.17 o 13 7 1 466.32 367.34 218.16 o 15 7 1 458.09 557.11 248.41 o 17 7 1 921.45 602.18 195.86 o 19 7 1 15.98 406.64 453.64 o -12 8 1 8.39 243.50 343.88 o -10 8 1 341.60 312.12 206.30 o -8 8 1 2689.72 3052.08 294.84 o -6 8 1 80.95 -38.64 257.30 o -4 8 1 1206.66 1373.21 237.51 o -2 8 1 253.10 320.68 246.53 o 0 8 1 142.19 77.71 250.69 o 2 8 1 2877.76 3048.19 249.33 o 4 8 1 4.26 58.29 223.10 o 6 8 1 2671.93 2320.80 422.18 o 8 8 1 1.72 -102.46 269.04 o 10 8 1 86.52 -144.19 386.73 o -32 0 2 44.64 663.41 388.09 o -30 0 2 3949.72 4834.33 478.80 o -28 0 2 496.05 707.90 248.34 o -26 0 2 3516.96 3169.72 279.58 o -24 0 2 5211.88 6334.16 345.09 o -22 0 2 16264.18 17393.38 1023.67 o -20 0 2 31536.11 32342.09 1166.09 o -18 0 2 27989.60 29415.13 844.32 o -16 0 2 1278.51 1200.97 154.80 o -14 0 2 4455.98 4851.76 137.08 o -12 0 2 3400.36 3255.77 126.98 o -10 0 2 1124.63 754.97 33.81 o -8 0 2 5036.41 5383.86 105.66 o -6 0 2 115618.77 126921.59 1626.61 o 2 0 2 23094.72 27937.27 361.08 o 4 0 2 10257.41 9499.21 140.54 o 6 0 2 7519.08 7777.23 132.23 o 8 0 2 7118.39 7735.13 134.63 o 10 0 2 12989.80 11910.65 221.86 o 12 0 2 319.46 215.01 46.32 o 14 0 2 4568.33 4565.55 114.14 o 16 0 2 5250.06 5192.40 143.24 o 18 0 2 9744.49 9304.91 223.36 o 20 0 2 1777.77 2197.95 118.09 o 22 0 2 320.26 334.54 91.89 o 24 0 2 198.18 90.60 164.33 o 26 0 2 83.50 -35.46 429.66 o 28 0 2 24812.95 26002.77 1483.28 o 30 0 2 554.41 1019.38 279.88 o 32 0 2 12173.74 10822.42 735.40 o -35 1 2 1403.53 1602.54 578.81 o -33 1 2 1495.24 1388.31 508.15 o -31 1 2 1.08 -15.20 196.61 o -29 1 2 5173.79 5123.49 221.60 o -27 1 2 1580.09 1342.30 110.96 o -25 1 2 15560.10 14957.13 293.21 o -23 1 2 15.98 -2.12 55.98 o -21 1 2 20035.98 18955.10 329.71 o -19 1 2 2242.60 2252.33 65.56 o -17 1 2 33534.45 32189.42 500.42 o -15 1 2 65.55 104.46 38.05 o -13 1 2 39588.62 38930.55 424.25 o -11 1 2 742.06 649.23 31.85 o -9 1 2 2460.17 2886.37 46.09 o -7 1 2 328.69 525.54 21.32 o -5 1 2 12202.51 12694.91 115.90 o -3 1 2 32971.68 33898.72 316.12 o -1 1 2 16582.35 17040.88 164.41 o 1 1 2 63079.98 65347.63 591.14 o 3 1 2 14222.14 16762.04 153.62 o 5 1 2 384.94 628.27 21.29 o 7 1 2 14447.02 15002.75 170.88 o 9 1 2 26858.56 27494.89 303.39 o 11 1 2 11699.54 12688.11 148.47 o 13 1 2 11794.68 11995.19 147.40 o 15 1 2 2088.53 1908.09 53.64 o 17 1 2 1968.91 2230.49 69.79 o 19 1 2 1575.72 1596.45 61.89 o 21 1 2 15.45 49.02 59.69 o 23 1 2 2895.97 2875.33 94.80 o 25 1 2 3115.81 3077.08 125.45 o 27 1 2 2608.60 2744.65 194.14 o 29 1 2 3888.09 4231.58 403.81 o 31 1 2 4472.86 4331.09 422.88 o -32 2 2 4748.26 5037.21 384.66 o -30 2 2 616.87 520.32 145.47 o -28 2 2 9235.48 9347.03 236.19 o -26 2 2 2552.59 2481.73 96.32 o -24 2 2 4040.09 4154.46 103.60 o -22 2 2 5453.65 5616.33 97.69 o -20 2 2 4890.51 4506.97 85.55 o -18 2 2 4221.10 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