#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/83/2238347.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_2238347_Fobs loop_ _publ_author_name 'Roviello, Giuseppina' 'Tuzi, Angela' 'Capacchione, Carmine' 'Milione, Stefano' 'Ferone, Claudio' _publ_section_title ; {2-[2,2-Bis(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl-\kN)propyl]pyridine}dichloridoiron(II) ; _journal_coeditor_code GG2121 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m433 _journal_page_last m434 _journal_volume 69 _journal_year 2013 _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 105.277 _cell_angle_gamma 90.000 _cell_length_a 10.1020 _cell_length_b 13.9250 _cell_length_c 14.7640 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file gg2121Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.56 _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 4356.29 4443.11 95.18 o 3 0 0 3404.51 3413.40 132.64 o 4 0 0 16784.33 16171.27 325.26 o 5 0 0 5308.88 4774.35 123.33 o 6 0 0 9992.37 9878.16 224.74 o 7 0 0 232.62 198.19 44.36 o 8 0 0 5519.73 5765.87 162.59 o 9 0 0 7563.88 7650.36 206.43 o 10 0 0 1738.66 1786.60 128.08 o 11 0 0 681.84 572.41 88.58 o 12 0 0 13.63 78.59 100.46 o 2 1 0 2859.24 2880.22 50.31 o 3 1 0 3896.33 3869.83 65.82 o 4 1 0 0.77 22.16 17.93 o 5 1 0 1752.90 1904.47 48.30 o 6 1 0 332.35 283.27 28.65 o 7 1 0 2110.19 2176.84 60.04 o 8 1 0 315.37 373.93 39.35 o 9 1 0 70.95 74.25 35.11 o 10 1 0 796.31 689.49 74.28 o 11 1 0 61.14 32.36 65.60 o 12 1 0 4.01 -24.15 68.03 o 1 2 0 737.34 751.57 24.04 o 2 2 0 654.43 623.29 20.01 o 3 2 0 2854.95 2854.49 54.39 o 4 2 0 3981.88 3801.83 70.46 o 5 2 0 3443.49 3309.46 68.15 o 6 2 0 389.46 372.66 28.91 o 7 2 0 402.85 387.83 41.13 o 8 2 0 1672.52 1697.36 67.74 o 9 2 0 1089.98 1035.48 51.82 o 10 2 0 69.26 62.60 57.35 o 11 2 0 15.73 28.06 60.56 o 12 2 0 32.06 -11.78 71.37 o 1 3 0 332.27 361.40 12.85 o 2 3 0 476.84 511.13 19.28 o 3 3 0 65.51 56.01 17.39 o 4 3 0 627.68 644.03 27.04 o 5 3 0 527.55 605.55 29.54 o 6 3 0 75.94 81.33 25.80 o 7 3 0 149.24 120.43 29.92 o 8 3 0 136.96 141.30 32.28 o 9 3 0 8.82 -37.62 37.62 o 10 3 0 10.19 4.60 59.58 o 11 3 0 19.24 43.92 52.27 o 12 3 0 30.38 77.38 73.75 o 0 4 0 82691.94 77141.86 1151.19 o 1 4 0 741.01 708.05 15.41 o 2 4 0 768.28 794.39 24.22 o 3 4 0 1834.87 1771.27 56.29 o 4 4 0 3446.38 3339.48 65.63 o 5 4 0 7897.08 8081.63 132.36 o 6 4 0 1087.98 1142.67 42.04 o 7 4 0 35.25 100.93 28.77 o 8 4 0 1536.16 1575.99 58.01 o 9 4 0 838.00 821.57 87.56 o 10 4 0 610.22 624.18 67.01 o 11 4 0 11.94 -17.91 76.51 o 12 4 0 99.43 150.47 135.51 o 1 5 0 46.21 29.04 8.10 o 2 5 0 8502.11 8338.81 138.73 o 3 5 0 7760.65 7588.58 119.06 o 4 5 0 138.43 198.98 20.41 o 5 5 0 1166.74 1150.64 40.77 o 6 5 0 620.06 597.43 36.34 o 7 5 0 2056.85 2196.56 63.62 o 8 5 0 287.25 311.47 34.52 o 9 5 0 95.95 43.85 33.69 o 10 5 0 41.67 30.70 59.92 o 11 5 0 1036.14 1027.37 90.04 o 12 5 0 15.41 107.00 60.08 o 0 6 0 29111.40 27683.08 370.97 o 1 6 0 1334.30 1111.21 23.11 o 2 6 0 4349.04 4762.30 72.33 o 3 6 0 9642.94 9621.23 131.87 o 4 6 0 15183.98 15049.37 331.54 o 5 6 0 4257.90 4003.59 82.01 o 6 6 0 2790.99 2821.53 82.28 o 7 6 0 2432.20 2506.81 68.37 o 8 6 0 4881.05 4834.62 148.61 o 9 6 0 1433.78 1407.26 83.91 o 10 6 0 2125.72 2295.18 112.94 o 11 6 0 7.39 43.53 86.62 o 1 7 0 239.46 320.58 21.61 o 2 7 0 2165.39 2047.10 38.50 o 3 7 0 2147.84 2087.34 44.66 o 4 7 0 0.48 -14.98 18.57 o 5 7 0 429.55 458.38 31.07 o 6 7 0 1663.66 1556.87 52.70 o 7 7 0 21.25 -10.66 29.40 o 8 7 0 105.35 51.51 41.14 o 9 7 0 10.65 -23.74 134.25 o 10 7 0 247.58 341.92 66.86 o 11 7 0 156.34 222.04 81.07 o 0 8 0 39.76 20.20 30.56 o 1 8 0 2423.15 2566.87 41.09 o 2 8 0 8.43 -2.99 18.31 o 3 8 0 508.62 515.62 22.34 o 4 8 0 863.01 848.22 32.99 o 5 8 0 99.89 89.11 27.61 o 6 8 0 77.39 71.98 27.15 o 7 8 0 183.37 203.02 30.82 o 8 8 0 1.44 0.80 42.05 o 9 8 0 320.68 425.08 70.05 o 10 8 0 80.84 145.40 64.10 o 11 8 0 3.50 18.81 109.63 o 1 9 0 490.48 503.75 23.14 o 2 9 0 2501.76 2533.06 47.23 o 3 9 0 310.53 363.08 22.50 o 4 9 0 562.27 562.42 27.48 o 5 9 0 57.09 46.62 22.72 o 6 9 0 107.59 59.47 42.06 o 7 9 0 207.32 212.43 42.63 o 8 9 0 569.08 505.90 49.96 o 9 9 0 74.46 70.34 51.60 o 10 9 0 69.21 55.58 79.81 o 0 10 0 17997.40 18792.07 312.21 o 1 10 0 317.48 341.97 28.43 o 2 10 0 212.15 195.67 19.86 o 3 10 0 2503.01 2562.38 50.97 o 4 10 0 971.40 955.04 34.04 o 5 10 0 496.22 537.26 51.26 o 6 10 0 408.17 404.05 34.42 o 7 10 0 111.95 43.10 31.64 o 8 10 0 2356.06 2296.26 84.39 o 9 10 0 1815.57 1993.33 107.08 o 10 10 0 320.29 397.83 76.46 o 1 11 0 265.31 231.74 22.99 o 2 11 0 1057.41 1096.52 35.88 o 3 11 0 1986.07 1921.78 46.66 o 4 11 0 54.63 57.78 25.96 o 5 11 0 1467.28 1347.50 49.53 o 6 11 0 708.98 790.09 46.21 o 7 11 0 454.41 479.90 44.07 o 8 11 0 36.57 56.05 47.52 o 9 11 0 3.51 -0.55 51.54 o 10 11 0 417.38 406.49 87.11 o 0 12 0 5396.17 5594.54 121.11 o 1 12 0 3070.33 3193.99 63.48 o 2 12 0 20.56 49.08 19.78 o 3 12 0 545.40 606.34 31.14 o 4 12 0 2877.42 3023.02 62.41 o 5 12 0 3175.36 3312.93 82.26 o 6 12 0 495.77 481.72 36.95 o 7 12 0 147.26 105.34 38.09 o 8 12 0 898.54 944.48 61.88 o 9 12 0 915.55 894.23 130.58 o 1 13 0 72.95 114.71 25.27 o 2 13 0 598.06 684.32 31.90 o 3 13 0 130.36 165.32 31.80 o 4 13 0 29.04 42.95 29.66 o 5 13 0 5.68 -30.93 30.93 o 6 13 0 400.45 421.30 39.54 o 7 13 0 12.34 48.80 49.35 o 8 13 0 35.90 -7.23 73.62 o 0 14 0 12.11 78.29 40.99 o 1 14 0 338.96 328.19 41.19 o 2 14 0 174.84 195.14 32.29 o 3 14 0 70.61 81.32 31.10 o 4 14 0 124.00 225.45 43.44 o 5 14 0 83.38 163.10 42.85 o 6 14 0 0.30 -17.80 34.57 o 7 14 0 20.42 19.43 50.63 o 8 14 0 27.46 -36.59 57.12 o 1 15 0 347.89 284.19 46.26 o 2 15 0 1138.78 1102.41 50.59 o 3 15 0 118.32 138.50 55.54 o 4 15 0 78.57 75.67 37.65 o 5 15 0 480.88 414.10 44.86 o 6 15 0 197.69 226.59 54.59 o 7 15 0 38.05 18.38 63.70 o 0 16 0 1789.08 1688.42 124.46 o 1 16 0 534.74 633.27 118.48 o 2 16 0 140.56 224.92 52.34 o 3 16 0 78.18 134.94 44.77 o 4 16 0 1076.14 1203.57 68.37 o 5 16 0 1380.38 1315.51 90.87 o 1 17 0 52.73 95.83 52.54 o 2 17 0 858.11 932.95 118.24 o 3 17 0 560.39 582.30 156.87 o 4 17 0 47.13 170.09 84.10 o -12 1 1 101.96 237.93 116.59 o -11 1 1 385.50 381.94 78.71 o -10 1 1 1371.67 1366.30 87.15 o -9 1 1 12.82 -16.11 48.06 o -8 1 1 128.40 114.70 28.47 o -7 1 1 203.14 247.81 29.68 o -6 1 1 829.75 754.54 34.46 o -5 1 1 304.87 310.63 23.75 o -4 1 1 987.68 1071.60 38.43 o -3 1 1 2120.58 2156.39 54.05 o -2 1 1 4947.76 4797.33 72.84 o 1 1 1 3247.75 2979.06 193.46 o 2 1 1 2095.94 2052.37 38.08 o 3 1 1 73.86 46.67 15.52 o 4 1 1 1900.83 1821.09 44.25 o 5 1 1 1539.32 1686.68 45.99 o 6 1 1 248.90 284.54 26.85 o 7 1 1 221.53 230.62 28.33 o 8 1 1 205.81 249.69 33.11 o 9 1 1 135.37 77.43 38.32 o 10 1 1 1.21 25.00 53.94 o 11 1 1 242.99 246.28 56.93 o 12 1 1 11.16 -11.74 107.42 o -12 2 1 175.55 62.54 101.64 o -11 2 1 31.63 2.16 47.25 o -10 2 1 2246.22 2672.50 117.90 o -9 2 1 947.74 965.98 51.54 o -8 2 1 4748.93 4772.80 101.14 o -7 2 1 783.93 745.25 48.20 o -6 2 1 2448.79 2298.72 57.27 o -5 2 1 8462.19 8343.36 133.78 o -4 2 1 9343.72 9391.14 141.98 o -3 2 1 2542.26 2588.15 49.18 o -2 2 1 26277.28 25523.02 339.25 o -1 2 1 1555.40 1718.11 21.13 o 0 2 1 19930.85 18971.72 405.71 o 1 2 1 187.92 215.60 13.32 o 2 2 1 4.18 16.66 11.14 o 3 2 1 25125.80 24836.84 335.94 o 4 2 1 13053.71 13540.60 243.66 o 5 2 1 9181.22 9307.38 147.43 o 6 2 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867.15 22.83 o 0 8 1 25043.70 25956.51 251.56 o 1 8 1 6265.60 6059.69 76.88 o 2 8 1 270.57 305.81 17.12 o 3 8 1 3733.72 3733.80 61.02 o 4 8 1 679.37 579.02 28.37 o 5 8 1 4616.87 4588.93 92.99 o 6 8 1 452.93 510.35 36.99 o 7 8 1 234.61 148.84 35.93 o 8 8 1 844.72 801.59 55.11 o 9 8 1 1304.58 1420.74 86.63 o 10 8 1 156.32 157.90 70.10 o 11 8 1 59.18 101.21 63.60 o -11 9 1 530.79 553.00 88.76 o -10 9 1 1444.90 1618.08 154.39 o -9 9 1 771.79 714.33 47.17 o -8 9 1 583.35 475.60 26.55 o -7 9 1 1811.02 1741.18 55.69 o -6 9 1 1187.10 1179.05 42.57 o -5 9 1 996.53 985.63 36.80 o -4 9 1 50.71 58.35 18.66 o -3 9 1 94.07 116.01 21.67 o -2 9 1 5909.98 5944.46 73.99 o -1 9 1 7109.76 7219.25 89.53 o 0 9 1 157.94 190.38 15.39 o 1 9 1 493.02 499.78 19.67 o 2 9 1 3426.65 3630.70 59.26 o 3 9 1 678.11 640.72 29.14 o 4 9 1 417.87 448.86 24.38 o 5 9 1 1.11 50.35 24.74 o 6 9 1 6.45 -6.27 31.50 o 7 9 1 168.17 174.62 47.05 o 8 9 1 816.17 848.32 74.73 o 9 9 1 138.21 121.24 53.85 o 10 9 1 7.70 38.61 94.05 o -10 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