#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202946.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_2202946_Fobs loop_ _publ_author_name 'Chaggar, Rajinder K.' 'Fawcett, John' 'Solan, Gregory A.' _publ_section_title ; Dichlorobis(2-formylpyridineanil)iron(II) acetonitrile solvate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m462 _journal_page_last m463 _journal_volume 59 _journal_year 2003 _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 109.677 _cell_angle_gamma 90.000 _cell_length_a 12.7838 _cell_length_b 14.8194 _cell_length_c 13.8905 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wn6165Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2174 P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.33 _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 19541.85 19006.63 562.83 o 2 0 0 4698.38 4704.72 64.74 o 3 0 0 14568.32 14941.27 270.42 o 4 0 0 1676.92 1546.26 118.58 o 5 0 0 18.74 24.91 5.45 o 6 0 0 7206.97 7986.23 239.03 o 7 0 0 5618.62 6344.14 68.66 o 8 0 0 10.22 57.59 20.02 o 9 0 0 4087.48 4363.91 138.37 o 10 0 0 129.17 162.29 26.02 o 11 0 0 332.00 351.43 36.20 o 12 0 0 279.36 287.19 35.01 o 13 0 0 205.94 230.47 33.26 o 14 0 0 23.80 43.80 17.04 o 1 1 0 17384.85 19584.36 63.89 o 2 1 0 15.17 28.96 3.69 o 3 1 0 501.72 508.36 9.63 o 4 1 0 583.06 515.99 13.17 o 5 1 0 9164.39 10439.65 155.34 o 6 1 0 11533.50 13470.03 233.78 o 7 1 0 441.34 420.90 15.91 o 8 1 0 2734.00 2706.72 34.75 o 9 1 0 2.34 93.06 72.17 o 10 1 0 1184.05 1216.12 29.55 o 11 1 0 3.12 -0.52 8.78 o 12 1 0 282.13 277.21 24.28 o 13 1 0 129.38 163.46 20.34 o 14 1 0 69.36 82.10 14.77 o 0 2 0 3717.47 4369.38 82.93 o 1 2 0 22.03 30.50 2.04 o 2 2 0 364.24 390.50 7.54 o 3 2 0 2881.86 2814.08 60.68 o 4 2 0 49.16 46.51 5.09 o 5 2 0 2428.72 2567.92 26.71 o 6 2 0 41.97 25.89 4.71 o 7 2 0 1002.43 971.74 28.37 o 8 2 0 50.64 73.68 10.13 o 9 2 0 919.09 949.02 22.94 o 10 2 0 647.17 601.27 19.74 o 11 2 0 480.74 479.23 54.71 o 12 2 0 85.73 107.14 18.32 o 13 2 0 12.93 17.42 10.32 o 14 2 0 45.62 35.01 17.59 o 1 3 0 5596.09 6321.48 40.48 o 2 3 0 1832.82 1870.02 14.76 o 3 3 0 359.53 367.70 8.91 o 4 3 0 1280.91 1313.39 22.05 o 5 3 0 4.36 6.79 3.03 o 6 3 0 1064.36 1170.38 26.24 o 7 3 0 274.67 246.33 11.07 o 8 3 0 497.78 468.38 15.92 o 9 3 0 102.36 98.62 9.91 o 10 3 0 124.50 118.74 13.47 o 11 3 0 40.69 49.04 13.37 o 12 3 0 13.44 16.65 10.73 o 13 3 0 70.97 101.72 30.88 o 14 3 0 1.77 -1.10 15.30 o 0 4 0 47555.68 55253.79 325.78 o 1 4 0 2262.72 2501.26 20.81 o 2 4 0 249.23 231.41 9.00 o 3 4 0 162.00 141.00 7.44 o 4 4 0 1627.52 1690.59 33.38 o 5 4 0 35.31 31.81 4.56 o 6 4 0 425.96 472.94 13.45 o 7 4 0 2791.59 2747.59 33.32 o 8 4 0 212.41 213.77 11.92 o 9 4 0 1412.28 1326.96 27.27 o 10 4 0 516.05 494.39 22.01 o 11 4 0 591.11 600.56 59.47 o 12 4 0 0.46 -4.86 18.05 o 13 4 0 10.71 18.69 20.16 o 1 5 0 36411.48 41793.23 323.83 o 2 5 0 8176.75 8922.79 60.33 o 3 5 0 183.35 158.06 6.43 o 4 5 0 50.76 45.60 5.30 o 5 5 0 662.01 643.33 15.07 o 6 5 0 1873.71 1832.96 26.10 o 7 5 0 828.11 824.56 46.21 o 8 5 0 1050.26 950.47 22.21 o 9 5 0 163.16 150.85 11.05 o 10 5 0 480.76 505.03 27.92 o 11 5 0 323.41 366.73 40.69 o 12 5 0 764.73 784.78 58.46 o 13 5 0 78.37 85.13 27.31 o 0 6 0 69868.09 80546.69 726.44 o 1 6 0 6414.40 7127.75 64.29 o 2 6 0 3894.01 4101.39 26.80 o 3 6 0 4689.88 4690.51 31.37 o 4 6 0 2128.94 2010.77 21.52 o 5 6 0 4047.20 4430.32 71.38 o 6 6 0 3359.79 3372.31 41.29 o 7 6 0 4024.30 3954.80 75.16 o 8 6 0 370.11 335.54 14.43 o 9 6 0 2223.52 2136.51 94.61 o 10 6 0 0.89 -1.98 7.67 o 11 6 0 232.26 253.65 38.58 o 12 6 0 34.75 23.55 20.34 o 13 6 0 15.35 2.93 19.15 o 1 7 0 17865.15 19972.62 93.72 o 2 7 0 5440.90 5303.75 35.25 o 3 7 0 72.51 76.61 5.42 o 4 7 0 1194.51 1189.16 19.76 o 5 7 0 6662.27 6850.79 80.51 o 6 7 0 3697.44 3710.18 53.55 o 7 7 0 7.54 11.89 5.42 o 8 7 0 3101.93 3037.93 98.71 o 9 7 0 223.79 201.47 15.72 o 10 7 0 1308.60 1224.55 78.95 o 11 7 0 51.29 44.17 24.10 o 12 7 0 24.60 38.03 22.18 o 13 7 0 158.71 187.86 37.94 o 0 8 0 11457.63 12536.66 96.66 o 1 8 0 1234.73 1226.08 17.14 o 2 8 0 750.78 737.50 13.62 o 3 8 0 5798.76 6252.65 38.20 o 4 8 0 2385.96 2513.78 40.28 o 5 8 0 407.68 452.06 14.24 o 6 8 0 1561.81 1523.43 27.52 o 7 8 0 77.06 67.97 10.01 o 8 8 0 1455.18 1380.05 33.88 o 9 8 0 276.60 285.71 18.15 o 10 8 0 26.30 24.66 10.86 o 11 8 0 18.89 8.06 18.51 o 12 8 0 295.15 347.30 46.92 o 1 9 0 332.40 316.91 10.32 o 2 9 0 160.65 186.27 8.54 o 3 9 0 87.95 82.20 6.35 o 4 9 0 131.60 121.58 7.19 o 5 9 0 516.91 508.98 17.73 o 6 9 0 0.30 -3.67 5.46 o 7 9 0 2.52 5.08 6.04 o 8 9 0 0.98 2.28 7.01 o 9 9 0 79.79 78.35 12.67 o 10 9 0 201.51 191.75 22.30 o 11 9 0 379.78 438.94 46.55 o 12 9 0 47.13 51.77 24.65 o 0 10 0 2996.41 3071.52 55.05 o 1 10 0 177.00 182.51 9.10 o 2 10 0 994.47 966.19 17.38 o 3 10 0 303.91 311.17 12.51 o 4 10 0 344.37 354.50 15.46 o 5 10 0 227.90 207.39 13.44 o 6 10 0 455.06 463.06 18.64 o 7 10 0 1014.55 1000.75 27.00 o 8 10 0 718.16 719.29 23.95 o 9 10 0 244.58 248.76 16.63 o 10 10 0 22.82 31.21 9.82 o 11 10 0 610.92 639.54 78.81 o 1 11 0 6532.87 7083.94 50.60 o 2 11 0 337.17 357.51 13.66 o 3 11 0 84.58 79.21 9.67 o 4 11 0 753.60 752.92 22.12 o 5 11 0 290.31 267.39 15.07 o 6 11 0 830.71 797.57 24.46 o 7 11 0 572.86 557.08 21.43 o 8 11 0 4.26 6.33 7.00 o 9 11 0 5.22 8.00 6.46 o 10 11 0 287.86 281.10 21.33 o 11 11 0 166.00 169.42 24.47 o 0 12 0 10500.92 11143.93 119.02 o 1 12 0 1221.56 1280.97 24.23 o 2 12 0 285.97 253.41 14.17 o 3 12 0 3283.84 3226.58 44.56 o 4 12 0 2061.89 2040.58 36.64 o 5 12 0 455.98 464.84 19.35 o 6 12 0 436.32 457.07 19.81 o 7 12 0 849.89 837.95 26.50 o 8 12 0 200.84 193.76 15.53 o 9 12 0 959.76 897.78 28.72 o 10 12 0 3.83 18.75 8.23 o 1 13 0 5590.23 5620.02 58.12 o 2 13 0 3047.67 3065.02 44.47 o 3 13 0 201.95 185.18 13.89 o 4 13 0 1989.33 1950.04 37.44 o 5 13 0 2068.98 2029.75 39.23 o 6 13 0 1152.31 1101.16 30.06 o 7 13 0 46.25 52.78 9.75 o 8 13 0 832.40 821.70 27.74 o 9 13 0 73.01 74.22 10.89 o 0 14 0 1343.01 1239.30 63.23 o 1 14 0 195.26 224.70 16.63 o 2 14 0 28.80 28.17 7.88 o 3 14 0 1488.22 1468.59 33.25 o 4 14 0 355.30 360.42 18.08 o 5 14 0 2.93 2.15 6.04 o 6 14 0 723.63 721.93 25.53 o 7 14 0 31.79 34.64 9.67 o 8 14 0 22.13 36.70 8.72 o 1 15 0 202.35 206.68 22.06 o 2 15 0 1072.83 1018.55 41.79 o 3 15 0 463.53 449.06 19.72 o 4 15 0 474.22 480.92 20.97 o 5 15 0 483.66 477.26 21.05 o 6 15 0 21.43 38.39 8.75 o 7 15 0 324.13 329.60 18.39 o 0 16 0 218.29 191.15 31.16 o 1 16 0 2.97 4.24 7.71 o 2 16 0 119.64 123.99 18.53 o 3 16 0 21.30 29.09 10.76 o 4 16 0 16.33 30.32 8.08 o 5 16 0 304.29 313.13 18.13 o 6 16 0 52.42 57.25 9.69 o 1 17 0 1410.21 1324.40 50.99 o 2 17 0 267.48 278.67 25.54 o 3 17 0 16.05 20.07 9.59 o -14 1 1 20.30 30.61 16.68 o -13 1 1 78.54 68.43 14.57 o -12 1 1 812.48 845.63 52.14 o -11 1 1 808.17 814.03 43.11 o -10 1 1 342.40 389.38 16.79 o -9 1 1 243.34 303.95 25.27 o -8 1 1 1148.07 1054.88 21.95 o -7 1 1 91.13 114.80 8.22 o -6 1 1 382.42 371.26 11.68 o -5 1 1 886.53 905.62 25.83 o -4 1 1 2433.30 2379.17 68.50 o -3 1 1 378.04 419.56 12.96 o -2 1 1 289.18 302.46 7.75 o -1 1 1 1794.69 1955.86 19.44 o 0 1 1 7318.69 7945.24 90.45 o 1 1 1 12319.79 12433.83 276.03 o 2 1 1 2830.94 3207.78 84.09 o 3 1 1 13.06 21.78 2.85 o 4 1 1 909.22 954.17 19.17 o 5 1 1 35.71 45.95 5.87 o 6 1 1 1800.71 1800.77 50.55 o 7 1 1 2713.27 2620.96 75.84 o 8 1 1 67.63 67.74 10.43 o 9 1 1 1895.43 1958.22 187.35 o 10 1 1 351.31 387.61 26.04 o 11 1 1 60.63 53.31 14.40 o 12 1 1 12.35 28.60 11.89 o 13 1 1 89.97 114.39 18.80 o -14 2 1 103.11 121.42 27.95 o -12 2 1 1764.79 1963.36 55.37 o -11 2 1 0.44 -0.44 5.74 o -10 2 1 1736.97 1862.70 33.24 o -9 2 1 1864.64 1925.72 31.83 o -8 2 1 1564.21 1507.59 26.67 o -7 2 1 997.61 981.59 19.96 o -6 2 1 7651.84 7839.29 119.11 o -5 2 1 1296.47 1263.98 20.70 o -4 2 1 1601.31 1750.26 19.88 o -3 2 1 30916.81 32952.84 373.55 o -2 2 1 4165.44 4344.17 48.90 o -1 2 1 21587.05 24368.54 173.65 o 0 2 1 15336.08 16973.19 46.97 o 1 2 1 204.71 181.40 7.34 o 2 2 1 1203.73 1329.90 14.80 o 3 2 1 3372.33 3454.94 63.59 o 4 2 1 98.06 92.16 5.29 o 5 2 1 161.03 106.73 6.30 o 6 2 1 6335.86 6682.98 180.31 o 7 2 1 1343.08 1285.10 56.90 o 8 2 1 6191.16 6231.39 181.99 o 9 2 1 223.08 291.19 22.48 o 10 2 1 1109.13 1110.18 54.62 o 11 2 1 645.81 677.79 38.44 o 12 2 1 581.90 599.73 33.35 o 13 2 1 121.16 157.16 28.77 o -13 3 1 199.39 208.47 36.38 o -12 3 1 593.58 716.78 55.07 o -11 3 1 1181.70 1308.14 29.43 o -10 3 1 1299.69 1323.67 28.62 o -9 3 1 4308.10 4390.25 47.61 o -8 3 1 7529.04 7669.77 178.41 o -7 3 1 85.43 129.30 8.57 o -6 3 1 2113.20 2268.26 36.18 o -5 3 1 6333.17 6509.79 58.90 o -4 3 1 6160.97 6402.41 102.21 o -3 3 1 29.52 26.96 3.31 o -2 3 1 11.54 16.11 2.90 o -1 3 1 9207.80 9973.23 97.44 o 0 3 1 326.84 314.97 7.01 o 1 3 1 881.79 866.52 11.14 o 2 3 1 6263.65 6893.44 74.14 o 3 3 1 96.33 110.69 5.67 o 4 3 1 27.57 25.14 3.59 o 5 3 1 501.09 503.77 12.26 o 6 3 1 1632.58 1310.30 23.99 o 7 3 1 6787.49 6715.26 115.22 o 8 3 1 397.26 436.60 21.39 o 9 3 1 8693.70 8148.59 478.86 o 10 3 1 1518.41 1497.65 87.42 o 11 3 1 513.76 482.65 39.22 o 12 3 1 951.50 1010.57 42.87 o 13 3 1 1373.02 1637.83 84.95 o -14 4 1 115.24 174.66 35.92 o -13 4 1 879.70 1004.25 64.05 o -12 4 1 2919.66 2947.59 101.63 o -11 4 1 10.41 11.30 8.05 o -10 4 1 284.46 294.12 15.41 o -9 4 1 2449.74 2479.12 40.16 o -8 4 1 3.04 8.20 6.59 o -7 4 1 500.28 427.76 13.67 o -6 4 1 2548.34 2437.84 33.77 o -5 4 1 1817.92 1870.57 22.75 o -4 4 1 3598.65 3675.47 47.31 o -3 4 1 8137.13 8526.01 71.95 o -2 4 1 8298.99 8949.09 127.21 o -1 4 1 2503.98 2433.14 18.57 o 0 4 1 39676.45 45059.03 189.27 o 1 4 1 15266.20 17042.38 90.89 o 2 4 1 1868.64 2120.09 23.23 o 3 4 1 196.09 195.08 6.68 o 4 4 1 877.89 842.06 23.66 o 5 4 1 400.17 294.85 10.33 o 6 4 1 867.93 757.32 16.69 o 7 4 1 3441.07 3357.01 48.30 o 8 4 1 4652.26 4574.19 124.49 o 9 4 1 12.23 4.75 7.29 o 10 4 1 908.07 826.99 51.64 o 11 4 1 415.35 414.22 33.31 o 13 4 1 67.82 50.22 24.10 o -14 5 1 339.11 365.36 42.79 o -13 5 1 28.55 59.84 24.38 o -12 5 1 1122.09 1061.52 63.50 o -11 5 1 817.80 778.17 46.32 o -10 5 1 69.59 75.26 12.16 o -9 5 1 1789.39 1715.61 30.81 o -8 5 1 2737.97 2723.06 57.70 o -7 5 1 1518.58 1591.64 34.98 o -6 5 1 637.61 548.35 16.51 o -5 5 1 836.72 788.26 16.04 o -4 5 1 53.89 45.40 4.71 o -3 5 1 533.51 476.25 8.52 o -2 5 1 17.11 17.29 2.92 o -1 5 1 3904.13 4284.14 43.24 o 0 5 1 16520.12 18560.14 108.77 o 1 5 1 627.99 604.18 11.41 o 2 5 1 21.35 26.81 3.77 o 3 5 1 1541.93 1525.82 18.00 o 4 5 1 108.83 110.11 7.00 o 5 5 1 414.78 459.42 13.39 o 6 5 1 1027.00 976.63 22.08 o 7 5 1 2243.57 2317.96 34.63 o 8 5 1 11.17 18.90 5.97 o 9 5 1 1680.14 1622.57 36.79 o 10 5 1 2364.86 2312.27 84.17 o 11 5 1 1468.29 1455.38 73.58 o 12 5 1 83.33 122.06 30.06 o -13 6 1 32.18 52.69 24.74 o -12 6 1 232.01 213.61 37.11 o -11 6 1 58.83 40.23 12.55 o -10 6 1 13.22 6.87 7.97 o -9 6 1 1297.64 1188.75 31.85 o -8 6 1 195.54 186.70 13.47 o -7 6 1 1385.98 1381.05 33.26 o -6 6 1 231.97 255.19 15.24 o -5 6 1 2551.88 2836.34 37.23 o -4 6 1 6641.08 7195.22 65.39 o -3 6 1 102.25 99.39 5.21 o -2 6 1 0.65 1.35 2.67 o -1 6 1 2.92 9.95 2.91 o 0 6 1 2881.32 3123.58 44.16 o 1 6 1 334.60 399.75 12.44 o 2 6 1 1810.71 1904.67 21.09 o 3 6 1 2911.97 3037.14 26.98 o 4 6 1 1674.84 1662.17 25.54 o 5 6 1 995.99 967.23 19.69 o 6 6 1 99.14 124.73 8.96 o 7 6 1 133.45 143.04 10.00 o 8 6 1 256.02 258.64 13.21 o 9 6 1 206.47 203.32 16.05 o 10 6 1 711.93 748.49 54.07 o 11 6 1 340.74 387.44 43.53 o 12 6 1 99.29 127.38 31.61 o 13 6 1 70.66 118.21 31.06 o -13 7 1 4.35 23.28 21.63 o -12 7 1 3.66 -17.50 17.50 o -11 7 1 452.56 430.39 28.71 o -10 7 1 343.42 324.69 19.34 o -9 7 1 1000.19 938.59 28.82 o -8 7 1 52.80 47.09 9.49 o -7 7 1 22.95 25.11 7.12 o -6 7 1 256.26 262.98 12.25 o -5 7 1 16.54 17.57 4.63 o -4 7 1 10.13 31.36 5.22 o -3 7 1 41.06 59.73 4.85 o -2 7 1 780.91 739.18 14.09 o -1 7 1 104.93 101.15 5.69 o 0 7 1 2699.06 2944.81 24.31 o 1 7 1 3537.12 4236.88 29.54 o 2 7 1 758.64 690.51 14.11 o 3 7 1 886.58 950.64 18.57 o 4 7 1 126.97 117.55 7.27 o 5 7 1 378.24 415.13 14.70 o 6 7 1 1431.03 1443.73 26.82 o 7 7 1 1356.93 1333.35 38.12 o 8 7 1 179.87 186.44 11.92 o 9 7 1 585.37 544.61 39.95 o 10 7 1 793.60 808.88 57.91 o 11 7 1 47.01 44.90 23.64 o 12 7 1 26.86 28.96 21.53 o -13 8 1 192.28 196.66 26.63 o -12 8 1 842.67 904.25 116.52 o -11 8 1 3.33 3.54 7.29 o -10 8 1 1002.19 976.84 48.11 o -9 8 1 1596.52 1501.58 32.89 o -8 8 1 1010.47 980.01 26.15 o -7 8 1 1246.28 1212.30 27.06 o -6 8 1 1093.68 1079.32 30.63 o -5 8 1 2753.31 2747.60 30.84 o -4 8 1 884.65 899.25 14.22 o -3 8 1 5720.85 5907.67 55.62 o -2 8 1 463.36 456.52 10.88 o -1 8 1 200.66 191.58 7.83 o 0 8 1 3309.49 3858.45 36.82 o 1 8 1 278.53 199.35 8.39 o 2 8 1 2618.31 3038.37 30.95 o 3 8 1 120.93 130.09 8.01 o 4 8 1 207.50 230.69 10.07 o 5 8 1 509.41 474.39 19.48 o 6 8 1 4373.34 4621.98 73.05 o 7 8 1 57.83 50.74 8.19 o 8 8 1 2717.07 2552.72 45.42 o 9 8 1 86.83 76.35 15.33 o 10 8 1 1068.39 1068.40 66.25 o 11 8 1 302.68 321.00 42.34 o 12 8 1 107.98 159.91 35.74 o -12 9 1 567.28 560.46 55.58 o -11 9 1 1137.48 1052.92 70.87 o -10 9 1 343.36 318.56 18.15 o -9 9 1 772.13 738.54 24.58 o -8 9 1 1408.99 1363.07 31.18 o -7 9 1 104.08 117.68 11.65 o -6 9 1 623.73 605.35 19.69 o -5 9 1 1399.36 1302.74 26.95 o -4 9 1 5326.35 5234.14 113.71 o -3 9 1 387.40 387.42 10.73 o -2 9 1 2150.94 2229.76 32.28 o -1 9 1 3270.23 3547.97 29.65 o 0 9 1 3121.10 3363.66 31.10 o 1 9 1 22.12 35.33 5.07 o 2 9 1 576.23 616.55 13.89 o 3 9 1 835.50 909.64 16.79 o 4 9 1 35.94 43.03 5.93 o 5 9 1 35.44 44.21 7.54 o 6 9 1 262.09 210.38 14.73 o 7 9 1 698.86 725.84 25.55 o 8 9 1 1296.39 1292.26 34.28 o 9 9 1 4123.26 4057.74 80.34 o 10 9 1 617.61 590.78 51.68 o 11 9 1 0.26 0.46 15.85 o -12 10 1 193.04 168.22 36.88 o -11 10 1 210.71 237.39 21.24 o -10 10 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