#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:35:41 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181178 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/57/2225745.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_2225745_Fobs loop_ _publ_author_name 'Gallagher, John F.' 'Alley, Steven' 'Lough, Alan J.' _publ_section_title ; 2-Ferrocenyl-N-(6-methyl-2-pyridyl)benzamide ; _journal_coeditor_code TK2637 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m396 _journal_volume 66 _journal_year 2010 _space_group_IT_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 22.8234 _cell_length_b 22.8234 _cell_length_c 36.9342 _exptl_crystal_F_000 7416.00 _reflns_d_resolution_high 0.8386 _cod_data_source_file tk2637Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'Fc-o-C6H4-6-picoline in space group R3c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1206.41 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x+y, y, z+1/2' 'x, x-y, z+1/2' '-y, -x, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' '-y+2/3, -x+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' '-y+1/3, -x+2/3, z+7/6' 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 1 -44 2032.61 3318.12 1180.63 o -1 3 -43 3903.41 4184.87 904.22 o -3 4 -43 2103.80 2355.45 868.10 o -2 5 -43 1863.85 1790.33 901.30 o 0 0 -42 1168.14 812.35 2567.02 o -1 2 -42 1745.58 1184.21 733.17 o -3 3 -42 3160.28 4537.44 1207.24 o 0 3 -42 7523.95 6812.08 1410.11 o -2 4 -42 3703.74 4646.90 997.51 o -4 5 -42 208.64 -270.06 724.42 o -1 5 -42 1579.71 132.57 767.71 o -6 6 -42 5281.97 7526.85 1846.89 o -3 6 -42 259.76 -806.40 806.40 o 0 6 -42 1225.76 3151.23 1612.90 o -5 7 -42 720.99 1578.65 1047.84 o -2 7 -42 2091.00 2459.40 885.38 o -4 8 -42 626.22 -279.41 779.66 o -2 3 -41 671.98 1466.24 791.20 o -1 4 -41 4260.75 4905.31 828.73 o -3 5 -41 169.12 -297.05 729.18 o -5 6 -41 185.01 -109.86 634.20 o -2 6 -41 10.35 302.19 772.96 o -4 7 -41 6597.21 6232.26 883.72 o -1 7 -41 92.95 114.53 692.59 o -6 8 -41 828.57 2204.34 853.41 o -3 8 -41 783.11 541.42 841.23 o -8 9 -41 831.55 1152.09 1023.72 o -5 9 -41 305.54 468.24 808.91 o -2 9 -41 2067.12 359.55 1426.63 o 0 1 -40 3236.94 3456.51 1150.50 o -2 2 -40 4375.33 2705.24 1215.13 o -1 3 -40 4714.34 3991.24 746.75 o -3 4 -40 2214.10 2493.60 777.92 o 0 4 -40 9862.02 9819.07 1859.87 o -5 5 -40 980.67 958.00 1024.72 o -2 5 -40 1140.07 2212.25 887.97 o -4 6 -40 2716.78 1542.34 785.68 o -1 6 -40 3784.28 2214.24 695.61 o -6 7 -40 921.14 600.84 1042.24 o -3 7 -40 6662.81 7750.82 1047.21 o 0 7 -40 1567.26 2819.19 1045.00 o -8 8 -40 2959.23 6580.14 1899.48 o -5 8 -40 4319.47 3583.96 816.65 o -2 8 -40 891.80 397.16 624.46 o -7 9 -40 510.72 955.39 801.14 o -4 9 -40 1420.51 505.64 991.18 o -1 9 -40 6917.35 5015.70 965.79 o -9 10 -40 868.96 3455.52 1104.64 o -6 10 -40 1196.64 579.24 922.30 o -3 10 -40 1606.73 919.07 749.66 o -8 11 -40 3556.22 3602.20 1070.95 o -5 11 -40 5520.23 4721.88 1076.90 o -1 2 -39 392.91 259.17 783.70 o -2 4 -39 3641.60 3698.96 796.91 o -4 5 -39 205.45 -370.32 627.11 o -1 5 -39 2598.02 907.10 670.97 o -3 6 -39 92.11 5.50 611.08 o -5 7 -39 4504.79 4098.07 855.87 o -2 7 -39 1990.92 1236.65 726.77 o -7 8 -39 1595.01 1693.56 792.85 o -4 8 -39 5596.06 5109.43 1032.65 o -1 8 -39 8556.85 6685.05 833.11 o -6 9 -39 2992.11 2054.36 800.30 o -3 9 -39 3560.36 3011.75 790.72 o -8 10 -39 831.20 788.05 1027.93 o -5 10 -39 162.62 -686.29 686.29 o -2 10 -39 189.98 -307.73 664.91 o -10 11 -39 3479.27 3425.18 982.53 o -7 11 -39 738.71 -435.16 880.01 o -4 11 -39 931.18 668.24 763.80 o -1 11 -39 1295.24 1022.30 1803.42 o -9 12 -39 2012.21 1655.78 876.00 o -6 12 -39 1049.84 2285.87 822.01 o -3 12 -39 1307.83 236.49 739.06 o -1 1 -38 10616.72 9083.38 1175.75 o 0 2 -38 739.52 955.76 889.14 o -2 3 -38 2875.42 2843.22 727.17 o -4 4 -38 7802.77 5868.09 1107.36 o -1 4 -38 1641.71 1993.74 680.37 o -3 5 -38 9100.23 8815.70 922.63 o 0 5 -38 7076.04 4830.83 1487.95 o -5 6 -38 7505.48 7683.12 874.81 o -2 6 -38 1893.49 1234.13 614.21 o -7 7 -38 8288.67 10729.42 1526.34 o -4 7 -38 3574.83 2682.70 752.38 o -1 7 -38 3055.83 1318.34 752.79 o -6 8 -38 4125.36 1742.95 777.12 o -3 8 -38 505.84 779.59 606.33 o 0 8 -38 1093.54 550.43 989.91 o -8 9 -38 1853.85 1349.79 877.89 o -5 9 -38 2132.60 1928.36 772.23 o -2 9 -38 2113.45 1727.73 696.05 o -10 10 -38 1697.80 1975.94 1390.29 o -7 10 -38 2076.37 1674.49 705.75 o -4 10 -38 828.81 1999.56 1058.57 o -1 10 -38 240.24 399.38 559.56 o -9 11 -38 48.76 807.57 922.17 o -6 11 -38 8732.06 9078.75 935.39 o -3 11 -38 718.22 841.91 746.56 o 0 11 -38 3124.33 2209.67 1050.68 o -11 12 -38 2565.84 3241.90 1226.45 o -8 12 -38 1375.94 1423.62 1256.95 o -5 12 -38 383.58 462.76 688.11 o -2 12 -38 20.74 -991.04 991.04 o -10 13 -38 325.26 596.02 968.66 o -7 13 -38 82.44 168.37 939.56 o -4 13 -38 675.39 51.86 791.87 o -1 3 -37 2448.62 3265.25 680.58 o -3 4 -37 3541.40 3210.33 684.58 o -2 5 -37 4696.55 4056.39 915.57 o -4 6 -37 3733.15 4645.57 729.13 o -1 6 -37 2612.62 1114.94 647.12 o -6 7 -37 781.70 504.50 716.77 o -3 7 -37 6032.30 6542.73 801.05 o -5 8 -37 193.97 -601.21 601.21 o -2 8 -37 3845.22 3697.88 741.03 o -7 9 -37 532.57 233.19 671.52 o -4 9 -37 343.31 104.48 681.94 o -1 9 -37 8282.67 7557.29 926.65 o -9 10 -37 2913.13 1654.74 744.32 o -6 10 -37 5559.75 2436.69 842.11 o -3 10 -37 1873.23 1521.35 627.31 o -8 11 -37 161.78 142.72 746.75 o -5 11 -37 992.78 455.57 763.93 o -2 11 -37 1643.79 1977.21 591.77 o -10 12 -37 3518.27 3157.60 861.51 o -7 12 -37 3390.53 2763.53 709.80 o -4 12 -37 1937.78 1200.47 637.07 o -1 12 -37 1973.72 2855.64 623.58 o -12 13 -37 942.70 4481.75 1533.91 o -9 13 -37 2960.35 1251.39 1072.06 o -6 13 -37 1434.46 1226.11 765.21 o -3 13 -37 3814.88 2882.55 645.82 o -11 14 -37 182.42 79.04 1383.10 o -8 14 -37 739.32 269.03 889.98 o -5 14 -37 350.59 -178.38 1456.79 o 0 0 -36 85400.13 94306.65 5382.75 o -1 2 -36 876.58 1244.45 759.51 o -3 3 -36 19076.54 20255.77 2361.58 o 0 3 -36 4193.32 5246.91 1489.47 o -2 4 -36 4710.13 5983.05 880.86 o -4 5 -36 2642.12 1309.18 700.56 o -1 5 -36 2324.51 2244.30 649.32 o -6 6 -36 6412.49 8188.38 1320.81 o -3 6 -36 138.82 1049.80 699.35 o 0 6 -36 5370.35 5312.15 1035.13 o -5 7 -36 2344.94 2162.79 875.97 o -2 7 -36 44.72 159.50 616.38 o -7 8 -36 2698.33 1259.29 861.02 o -4 8 -36 927.83 795.94 729.01 o -1 8 -36 5361.10 4276.56 774.13 o -9 9 -36 972.36 1359.80 1316.16 o -6 9 -36 2269.01 2744.29 778.32 o -3 9 -36 1898.94 2601.74 685.08 o 0 9 -36 1675.31 2035.13 917.16 o -8 10 -36 1607.04 920.82 662.82 o -5 10 -36 2265.47 1646.36 588.65 o -2 10 -36 42.26 -214.06 590.98 o -10 11 -36 3666.24 4016.67 795.37 o -7 11 -36 1630.40 1667.91 902.57 o -4 11 -36 89.72 -425.72 537.28 o -1 11 -36 5527.89 6199.45 1010.05 o -12 12 -36 14372.14 11094.20 2546.03 o -9 12 -36 681.03 907.79 668.79 o -6 12 -36 63.85 -688.26 688.26 o -3 12 -36 5402.79 4509.62 774.13 o 0 12 -36 4232.83 3427.61 871.13 o -11 13 -36 2736.60 2718.74 1064.62 o -8 13 -36 5831.93 2678.20 808.74 o -5 13 -36 7166.46 5847.30 1136.04 o -2 13 -36 2943.54 1668.10 559.55 o -13 14 -36 5138.08 6946.46 1411.80 o -10 14 -36 1977.76 3143.97 1345.59 o -7 14 -36 768.90 -358.07 1073.07 o -4 14 -36 2381.97 3111.28 1107.72 o -9 15 -36 945.72 1201.98 3016.51 o -6 15 -36 1453.75 -19.16 1085.19 o -2 3 -35 9150.46 10349.15 871.56 o -1 4 -35 17578.79 18161.40 1143.86 o -3 5 -35 2927.45 2346.67 637.09 o -5 6 -35 2269.97 1256.12 661.21 o -2 6 -35 2768.45 3103.12 622.78 o -4 7 -35 4719.74 5502.56 710.13 o -1 7 -35 3161.32 2912.63 671.08 o -6 8 -35 76.17 -299.18 561.85 o -3 8 -35 248.77 1216.24 549.05 o -8 9 -35 4954.02 4912.93 777.68 o -5 9 -35 1922.16 1147.80 680.04 o -2 9 -35 4181.84 3898.07 737.09 o -7 10 -35 5509.44 4626.02 761.57 o -4 10 -35 3080.01 3105.71 644.10 o -1 10 -35 5311.12 5028.38 793.67 o -9 11 -35 2367.61 2745.79 688.16 o -6 11 -35 2176.39 1949.39 900.18 o -3 11 -35 175.48 269.74 591.75 o -11 12 -35 1003.77 1488.44 1209.57 o -8 12 -35 4130.30 2518.30 769.16 o -5 12 -35 1402.06 1389.83 609.47 o -2 12 -35 2104.72 2636.81 1015.63 o -10 13 -35 3531.43 4360.71 825.54 o -7 13 -35 856.38 1081.80 911.86 o -4 13 -35 2111.37 1678.79 611.97 o -1 13 -35 2120.11 2199.28 671.51 o -12 14 -35 1864.02 817.28 1331.35 o -9 14 -35 294.17 347.09 791.71 o -6 14 -35 386.69 378.30 642.06 o -3 14 -35 757.61 -645.77 1421.02 o -11 15 -35 4111.56 4594.33 1917.25 o -8 15 -35 349.33 517.39 1167.28 o -5 15 -35 1086.57 1991.40 919.97 o -10 16 -35 306.04 -725.53 992.10 o -7 16 -35 3115.84 3921.08 1505.61 o 0 1 -34 910.54 14.73 701.81 o -2 2 -34 5659.76 6300.62 1050.88 o -1 3 -34 4444.40 5331.51 1035.88 o -3 4 -34 3496.87 4137.04 730.67 o 0 4 -34 23482.82 22132.90 1760.44 o -5 5 -34 6510.98 6937.86 1502.73 o -2 5 -34 1052.01 265.12 542.71 o -4 6 -34 3186.28 2405.19 799.29 o -1 6 -34 5896.24 5818.28 748.41 o -6 7 -34 2784.05 4047.58 755.16 o -3 7 -34 22234.60 21544.01 1210.56 o 0 7 -34 27978.00 28354.09 1933.03 o -8 8 -34 8947.10 11152.60 2409.10 o -5 8 -34 2300.07 2730.32 643.98 o -2 8 -34 3446.08 3354.23 626.99 o -7 9 -34 5612.05 5327.20 793.14 o -4 9 -34 589.68 548.15 729.81 o -1 9 -34 4387.47 4735.14 665.88 o -9 10 -34 1208.14 1423.23 642.51 o -6 10 -34 10390.77 11174.65 1056.19 o -3 10 -34 232.69 231.46 561.58 o 0 10 -34 4062.32 5025.89 769.49 o -11 11 -34 4029.23 3453.89 1115.46 o -8 11 -34 8478.68 8006.06 940.74 o -5 11 -34 12115.10 13443.35 2097.69 o -2 11 -34 3304.52 2254.92 592.23 o -10 12 -34 312.61 -755.02 755.02 o -7 12 -34 932.68 945.08 595.32 o -4 12 -34 1963.82 1493.69 633.76 o -1 12 -34 1583.05 1693.60 503.65 o -12 13 -34 121.92 -1961.98 1961.98 o -9 13 -34 1566.07 768.82 813.56 o -6 13 -34 1289.67 582.33 473.69 o -3 13 -34 3061.78 1911.21 607.00 o 0 13 -34 683.69 154.91 700.28 o -14 14 -34 9731.54 18004.70 3119.95 o -11 14 -34 2214.93 4371.74 1111.58 o -8 14 -34 5145.59 7065.53 1172.34 o -5 14 -34 5599.70 6290.95 967.46 o -2 14 -34 4843.31 4852.50 799.75 o -13 15 -34 473.08 879.83 1362.97 o -10 15 -34 2356.20 2318.46 1277.49 o -7 15 -34 3700.48 1641.66 665.48 o -4 15 -34 2383.09 3124.09 915.50 o -12 16 -34 3708.27 5675.01 1408.14 o -9 16 -34 1257.53 294.15 675.66 o -6 16 -34 3561.84 2953.21 1632.33 o -11 17 -34 2210.56 1323.67 1332.28 o -8 17 -34 2230.62 574.07 920.68 o -1 2 -33 2958.10 3211.56 825.93 o -2 4 -33 36363.61 37797.55 1711.74 o -4 5 -33 746.11 -23.41 557.21 o -1 5 -33 13953.84 14050.75 1047.15 o -3 6 -33 2785.67 3299.63 662.23 o -5 7 -33 5378.84 4146.74 671.26 o -2 7 -33 3916.00 3738.37 695.41 o -7 8 -33 4689.04 5273.80 766.62 o -4 8 -33 11187.52 10044.16 838.89 o -1 8 -33 5369.00 4453.97 1027.01 o -6 9 -33 2427.14 2150.54 695.93 o -3 9 -33 1914.36 2040.15 568.96 o -8 10 -33 2190.54 2229.11 615.76 o -5 10 -33 113.51 111.29 532.15 o -2 10 -33 5855.31 5690.57 702.36 o -10 11 -33 2622.87 2014.96 812.15 o -7 11 -33 2788.41 2659.95 655.46 o -4 11 -33 8004.25 7058.81 876.88 o -1 11 -33 11707.90 10634.96 859.80 o -9 12 -33 3644.19 3331.09 804.09 o -6 12 -33 1456.36 1238.50 599.35 o -3 12 -33 10260.87 10058.25 866.03 o -11 13 -33 2743.83 3256.18 1003.71 o -8 13 -33 2164.10 1832.32 773.10 o -5 13 -33 1699.52 1017.60 546.59 o -2 13 -33 5027.42 4524.58 628.95 o -13 14 -33 446.57 -456.90 1176.43 o -10 14 -33 1099.87 997.37 961.97 o -7 14 -33 1035.20 636.88 701.67 o -4 14 -33 1742.63 1156.38 735.27 o -1 14 -33 670.57 331.68 936.50 o -12 15 -33 4545.62 3031.64 968.36 o -9 15 -33 5924.35 8181.80 1126.91 o -6 15 -33 1502.73 1399.27 816.89 o -3 15 -33 4561.66 4733.02 1450.90 o -14 16 -33 398.81 -718.13 935.52 o -11 16 -33 928.06 742.53 937.63 o -8 16 -33 194.14 611.06 1285.60 o -5 16 -33 2912.30 2700.39 793.57 o -13 17 -33 872.39 528.13 1585.67 o -10 17 -33 3299.69 3710.08 1229.41 o -7 17 -33 7713.83 8081.21 1159.10 o -9 18 -33 1381.92 574.06 801.52 o -1 1 -32 3124.31 1146.55 692.87 o 0 2 -32 21682.95 21104.81 1663.62 o -2 3 -32 2404.69 2295.85 704.01 o -4 4 -32 3406.64 4245.08 1468.29 o -1 4 -32 19908.47 22085.70 1200.09 o -3 5 -32 133.22 -458.03 505.71 o 0 5 -32 54930.19 60279.26 2703.93 o -5 6 -32 4152.52 5224.57 697.44 o -2 6 -32 5247.02 4713.35 674.68 o -7 7 -32 39332.39 45252.89 3235.41 o -4 7 -32 7921.50 8228.60 860.75 o -1 7 -32 3655.94 3544.02 725.02 o -6 8 -32 2225.48 1773.05 550.82 o -3 8 -32 16177.41 17687.44 1072.35 o 0 8 -32 1612.03 1521.45 1234.29 o -8 9 -32 8901.20 10296.96 869.97 o -5 9 -32 8660.13 8438.47 790.72 o -2 9 -32 1729.84 1149.97 499.90 o -10 10 -32 5551.04 4820.64 1021.02 o -7 10 -32 1493.55 1484.35 535.95 o -4 10 -32 10823.70 11636.50 882.54 o -1 10 -32 5064.66 5406.60 1152.34 o -9 11 -32 11828.01 10914.57 989.21 o -6 11 -32 795.31 672.56 549.51 o -3 11 -32 12527.45 13988.16 989.41 o 0 11 -32 1596.20 802.25 1731.10 o -11 12 -32 1308.77 668.34 828.58 o -8 12 -32 6960.67 6076.95 775.35 o -5 12 -32 751.77 311.13 573.19 o -2 12 -32 1123.67 18.83 793.59 o -13 13 -32 9025.18 12393.07 3114.52 o 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