#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:49:53 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180805 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013607.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_2013607_Fobs loop_ _publ_author_name 'Gallagher, John F.' 'Kelly, Paula N.' 'Kenny, Peter T. M.' 'Lough, Alan J.' _publ_section_title ; Intermolecular interactions in N-(ferrocenylmethyl)anthracene-9-carboxamide ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m552 _journal_page_last m554 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.603 _cell_angle_gamma 90.000 _cell_length_a 9.5904 _cell_length_b 13.4903 _cell_length_c 15.8568 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file gd1288Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'GD1288 in P21/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.89 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' 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 4 0 0 9448.46 9861.53 263.07 o 6 0 0 15137.82 16326.88 421.54 o 8 0 0 1694.60 1859.40 74.12 o 10 0 0 1322.49 1262.99 77.01 o 1 1 0 61.22 54.75 6.04 o 2 1 0 3013.74 2857.24 54.71 o 3 1 0 13241.52 14018.93 246.95 o 4 1 0 79.71 87.35 8.18 o 5 1 0 1061.89 1309.99 33.36 o 6 1 0 33.14 40.59 8.72 o 7 1 0 63.30 53.51 12.30 o 8 1 0 363.70 369.38 21.55 o 9 1 0 824.01 899.81 38.32 o 10 1 0 60.38 42.75 17.88 o 11 1 0 172.99 218.07 28.07 o 0 2 0 23537.69 20652.97 722.98 o 1 2 0 5582.81 5280.71 86.77 o 2 2 0 5209.71 5113.90 84.35 o 3 2 0 133.80 143.17 8.97 o 4 2 0 3661.77 3885.38 76.76 o 5 2 0 3556.56 3650.70 75.62 o 6 2 0 4228.99 4345.44 92.66 o 7 2 0 643.37 656.93 26.50 o 8 2 0 539.47 564.22 27.78 o 9 2 0 95.01 53.12 14.81 o 10 2 0 5.64 -14.35 14.35 o 11 2 0 111.63 80.74 22.27 o 1 3 0 774.45 738.57 21.08 o 2 3 0 674.45 594.13 14.37 o 3 3 0 7521.75 7503.77 126.71 o 4 3 0 3447.61 3362.74 76.26 o 5 3 0 2810.95 2868.45 64.38 o 6 3 0 174.10 144.30 14.09 o 7 3 0 1.14 -10.03 10.03 o 8 3 0 214.21 209.84 18.82 o 9 3 0 175.80 163.13 24.89 o 10 3 0 639.55 634.64 33.05 o 11 3 0 213.80 166.76 20.88 o 0 4 0 3566.50 3412.98 146.39 o 1 4 0 1671.44 1668.92 46.40 o 2 4 0 792.79 745.32 18.09 o 3 4 0 431.75 461.48 16.99 o 4 4 0 14.94 15.15 6.06 o 5 4 0 158.02 127.38 14.77 o 6 4 0 1536.68 1617.66 38.32 o 7 4 0 644.83 609.15 22.62 o 8 4 0 1037.16 1045.33 32.86 o 9 4 0 309.57 289.73 18.92 o 10 4 0 135.97 84.18 15.66 o 11 4 0 36.05 21.80 44.76 o 1 5 0 9.11 -5.95 5.95 o 2 5 0 1073.27 993.99 24.50 o 3 5 0 603.24 541.94 15.63 o 4 5 0 6488.64 6508.71 134.77 o 5 5 0 22.55 18.02 6.40 o 6 5 0 600.87 673.04 20.60 o 7 5 0 401.48 443.28 18.65 o 8 5 0 226.70 225.95 15.76 o 9 5 0 226.73 237.27 35.17 o 10 5 0 941.92 943.78 42.95 o 11 5 0 0.52 -26.47 26.47 o 0 6 0 16.17 -2.01 12.45 o 1 6 0 1216.84 1044.60 33.09 o 2 6 0 665.62 669.58 27.47 o 3 6 0 23.63 29.13 5.71 o 4 6 0 208.00 240.61 15.23 o 5 6 0 1971.58 1940.23 50.77 o 6 6 0 33.68 15.34 11.28 o 7 6 0 931.19 1027.97 29.72 o 8 6 0 213.28 209.86 16.94 o 9 6 0 149.70 139.90 14.91 o 10 6 0 135.52 125.25 17.79 o 11 6 0 80.60 106.36 33.97 o 1 7 0 152.62 159.81 14.89 o 2 7 0 5129.20 5032.57 124.76 o 3 7 0 121.03 122.77 10.56 o 4 7 0 1647.23 1537.56 47.29 o 5 7 0 0.41 2.28 10.13 o 6 7 0 0.27 -8.92 11.16 o 7 7 0 0.80 -6.84 11.72 o 8 7 0 1434.54 1509.35 58.16 o 9 7 0 211.30 178.54 22.63 o 10 7 0 610.11 588.96 37.66 o 0 8 0 3537.09 3648.55 164.80 o 1 8 0 17982.99 18815.72 397.29 o 2 8 0 405.05 376.88 24.91 o 3 8 0 53.06 44.46 7.89 o 4 8 0 33.35 36.47 8.78 o 5 8 0 391.67 360.99 26.93 o 6 8 0 18.25 14.41 12.49 o 7 8 0 1238.27 1268.64 47.19 o 8 8 0 15.46 8.14 16.84 o 9 8 0 88.99 61.63 22.80 o 10 8 0 16.95 21.68 24.67 o 1 9 0 177.92 174.58 19.72 o 2 9 0 2762.53 2719.91 77.47 o 3 9 0 542.10 481.23 21.53 o 4 9 0 11.42 16.41 8.63 o 5 9 0 1.52 1.38 13.25 o 6 9 0 3.72 -17.29 17.29 o 7 9 0 263.95 260.86 23.42 o 8 9 0 1531.61 1510.77 64.29 o 9 9 0 91.91 70.61 20.78 o 10 9 0 438.13 340.67 49.47 o 0 10 0 110.42 121.80 24.26 o 1 10 0 1548.45 1564.00 53.62 o 2 10 0 361.52 343.16 27.15 o 3 10 0 1.37 2.51 9.81 o 4 10 0 299.83 292.95 21.27 o 5 10 0 337.73 363.33 29.11 o 6 10 0 729.25 718.51 68.88 o 7 10 0 240.61 233.76 27.67 o 8 10 0 106.81 118.95 22.40 o 9 10 0 2.42 41.29 24.62 o 1 11 0 120.01 135.31 29.39 o 2 11 0 265.91 218.65 24.03 o 3 11 0 2771.79 2927.77 81.32 o 4 11 0 2154.77 2301.00 64.95 o 5 11 0 868.41 987.81 50.98 o 6 11 0 50.30 48.50 19.51 o 7 11 0 0.78 20.63 21.62 o 8 11 0 11.45 -7.98 24.15 o 9 11 0 7.59 58.57 54.92 o 0 12 0 244.04 260.83 32.03 o 1 12 0 17.66 -6.10 17.06 o 2 12 0 41.10 30.48 20.52 o 3 12 0 7.35 9.37 10.11 o 4 12 0 37.85 21.90 10.24 o 5 12 0 881.65 901.87 53.08 o 6 12 0 636.71 622.79 46.66 o 7 12 0 92.81 83.00 29.72 o 8 12 0 653.39 680.19 109.23 o 1 13 0 16.35 0.31 20.90 o 2 13 0 12.86 10.98 19.64 o 3 13 0 770.41 874.14 64.37 o 4 13 0 106.70 94.98 16.64 o 5 13 0 549.66 558.17 28.68 o 6 13 0 9.70 3.97 21.92 o 7 13 0 11.68 54.67 37.25 o 0 14 0 764.63 882.51 133.88 o 1 14 0 30.14 19.27 17.48 o 2 14 0 335.81 376.67 41.46 o 3 14 0 18.05 6.37 16.54 o 4 14 0 175.93 135.86 23.87 o 5 14 0 49.22 -28.92 37.16 o 6 14 0 706.34 822.60 118.67 o 7 14 0 3.03 -16.50 33.37 o 1 15 0 348.57 354.31 33.46 o 2 15 0 189.57 162.88 27.61 o 3 15 0 851.18 845.64 64.07 o 4 15 0 98.23 0.00 57.67 o 5 15 0 296.36 430.98 70.49 o 6 15 0 0.04 6.22 45.76 o 0 16 0 3005.18 3467.17 289.34 o 1 16 0 150.43 171.16 49.89 o 2 16 0 121.21 51.14 50.71 o 4 16 0 214.15 303.72 76.53 o 1 17 0 226.44 168.27 59.04 o 2 17 0 537.57 558.27 67.09 o -12 0 1 4.39 -8.42 52.17 o -10 0 1 110.46 164.71 29.81 o -8 0 1 3936.49 4227.76 229.94 o -6 0 1 1452.69 1314.37 48.30 o -4 0 1 6.04 3.71 6.97 o -2 0 1 49679.70 50088.73 1607.34 o 4 0 1 1850.83 1682.37 60.21 o 6 0 1 2591.64 2987.79 96.78 o 8 0 1 11197.29 11990.57 352.58 o 10 0 1 1040.87 1126.23 68.69 o -12 1 1 98.84 84.75 33.05 o -11 1 1 401.18 401.13 31.73 o -10 1 1 43.41 13.03 13.62 o -9 1 1 824.42 798.42 44.49 o -8 1 1 603.42 644.92 25.46 o -7 1 1 34.41 21.10 10.86 o -6 1 1 126.99 132.20 10.81 o -5 1 1 313.89 227.51 11.63 o -4 1 1 2302.03 2263.26 48.30 o -3 1 1 10156.81 10338.88 184.06 o -2 1 1 3388.32 3388.34 63.92 o -1 1 1 1591.65 1433.71 43.94 o 1 1 1 24507.15 24679.44 410.68 o 2 1 1 9038.62 8712.48 159.16 o 3 1 1 23802.57 24261.95 416.96 o 4 1 1 559.63 612.80 18.92 o 5 1 1 10177.99 11049.09 206.23 o 6 1 1 9.01 5.83 9.59 o 7 1 1 1524.85 1567.21 45.87 o 8 1 1 667.56 709.98 30.77 o 9 1 1 3617.40 3945.76 101.00 o 10 1 1 625.00 634.12 36.71 o 11 1 1 1150.69 971.30 54.16 o -12 2 1 126.66 88.53 25.52 o -11 2 1 12.88 13.65 17.14 o -10 2 1 6.01 19.52 13.86 o -9 2 1 8.83 5.58 11.91 o -8 2 1 790.82 792.91 29.61 o -7 2 1 132.09 127.06 12.48 o -6 2 1 1616.07 1579.40 40.18 o -5 2 1 270.03 304.16 13.66 o -4 2 1 1522.02 1564.63 53.59 o -3 2 1 1171.64 1191.43 25.05 o -2 2 1 11640.87 11544.67 166.49 o -1 2 1 935.17 829.04 19.88 o 0 2 1 5666.63 5546.82 104.29 o 1 2 1 71.43 76.35 5.37 o 2 2 1 5978.72 6095.17 112.61 o 3 2 1 1768.60 1803.49 41.36 o 4 2 1 8200.59 8425.95 160.60 o 5 2 1 26.62 36.93 10.40 o 6 2 1 495.77 424.44 19.30 o 7 2 1 98.81 116.65 14.57 o 8 2 1 201.29 185.81 17.72 o 9 2 1 0.86 40.57 14.62 o 10 2 1 589.44 516.98 55.90 o 11 2 1 17.34 26.24 22.15 o -11 3 1 634.39 690.26 36.21 o -10 3 1 24.22 39.04 13.85 o -9 3 1 5.32 -0.04 12.16 o -8 3 1 781.56 716.78 24.44 o -7 3 1 1174.22 1242.13 38.97 o -6 3 1 3148.50 3194.87 63.24 o -5 3 1 7214.56 7496.32 129.71 o -4 3 1 2135.84 2108.48 41.01 o -3 3 1 498.80 440.04 12.73 o -2 3 1 1004.79 987.49 19.37 o -1 3 1 1711.05 1670.14 82.35 o 0 3 1 395.72 377.11 14.94 o 1 3 1 1532.19 1642.93 38.67 o 2 3 1 3245.14 3170.32 64.57 o 3 3 1 1512.61 1396.18 29.16 o 4 3 1 1209.88 1274.87 32.47 o 5 3 1 75.98 82.70 10.38 o 6 3 1 204.65 218.91 17.05 o 7 3 1 81.25 89.36 15.50 o 8 3 1 265.71 238.26 19.73 o 9 3 1 566.94 633.00 39.24 o 10 3 1 98.13 83.67 30.88 o 11 3 1 0.86 -17.60 17.60 o -11 4 1 53.26 10.12 17.34 o -10 4 1 169.94 156.34 20.11 o -9 4 1 901.18 950.72 35.46 o -8 4 1 59.57 64.09 10.26 o -7 4 1 1406.51 1453.11 37.05 o -6 4 1 11.55 17.58 6.76 o -5 4 1 641.31 662.34 19.01 o -4 4 1 708.61 691.42 21.31 o -3 4 1 588.27 496.87 13.24 o -2 4 1 466.69 565.18 18.96 o -1 4 1 1377.58 1383.75 47.02 o 0 4 1 2919.43 2863.86 70.74 o 1 4 1 1.53 0.98 6.29 o 2 4 1 3.07 5.76 3.58 o 3 4 1 874.23 847.68 24.91 o 4 4 1 3691.76 3852.21 69.28 o 5 4 1 4619.69 4789.28 97.71 o 6 4 1 1226.05 1291.23 32.25 o 7 4 1 613.69 569.01 22.07 o 8 4 1 75.54 59.48 11.54 o 9 4 1 0.66 -1.80 10.31 o 10 4 1 394.30 381.42 29.55 o 11 4 1 591.02 567.59 123.78 o -11 5 1 395.74 344.86 31.92 o -10 5 1 127.90 161.00 18.08 o -9 5 1 49.59 43.66 14.20 o -8 5 1 989.55 1014.70 32.61 o -7 5 1 794.28 796.29 25.38 o -6 5 1 4074.83 4272.71 81.66 o -5 5 1 4066.21 4267.69 82.77 o -4 5 1 3441.13 3303.24 64.32 o -3 5 1 1967.90 1986.60 39.81 o -2 5 1 577.57 654.54 19.74 o -1 5 1 1477.66 1454.87 50.01 o 0 5 1 214.26 211.77 18.02 o 1 5 1 3236.46 3210.09 82.50 o 2 5 1 2066.53 1909.33 45.69 o 3 5 1 3604.99 3778.45 80.87 o 4 5 1 738.97 712.62 24.97 o 5 5 1 41.40 45.37 7.53 o 6 5 1 373.62 399.40 18.86 o 7 5 1 127.62 133.74 12.86 o 8 5 1 310.72 271.23 19.97 o 9 5 1 10.94 15.51 11.05 o 10 5 1 96.32 91.94 15.17 o 11 5 1 1.17 -8.20 38.72 o -11 6 1 59.49 20.65 25.53 o -10 6 1 17.51 7.96 17.64 o -9 6 1 68.02 73.75 14.60 o -8 6 1 57.35 48.27 10.83 o -7 6 1 813.69 804.79 26.28 o -6 6 1 62.77 85.10 9.91 o -5 6 1 97.96 111.59 13.05 o -4 6 1 56.34 52.12 7.04 o -3 6 1 1544.48 1310.48 34.41 o -2 6 1 1142.93 1260.00 38.58 o -1 6 1 3129.37 2859.59 89.98 o 0 6 1 288.22 317.04 16.67 o 1 6 1 2921.64 3061.55 79.54 o 2 6 1 102.90 105.59 10.74 o 3 6 1 1339.53 1276.58 30.66 o 4 6 1 5.99 -5.03 7.97 o 5 6 1 2473.57 2499.99 62.34 o 6 6 1 29.66 28.80 12.64 o 7 6 1 689.26 663.11 31.87 o 8 6 1 9.02 6.10 7.36 o 9 6 1 10.10 0.07 11.74 o 10 6 1 71.25 34.37 21.07 o 11 6 1 357.37 419.55 44.33 o -11 7 1 3.57 -38.62 38.62 o -10 7 1 940.14 909.85 47.94 o -9 7 1 73.75 71.67 19.48 o -8 7 1 74.07 63.13 15.61 o -7 7 1 99.93 97.36 16.77 o -6 7 1 1381.74 1447.78 45.26 o -5 7 1 257.56 275.27 16.36 o -4 7 1 2021.11 2007.59 47.76 o -3 7 1 64.13 70.39 9.07 o -2 7 1 177.36 188.07 15.23 o -1 7 1 439.43 476.48 27.10 o 0 7 1 9283.56 9683.98 216.49 o 1 7 1 5.01 6.76 10.66 o 2 7 1 4994.55 4930.52 125.10 o 3 7 1 8.34 1.09 5.00 o 4 7 1 21.60 31.13 9.78 o 5 7 1 51.55 59.32 12.34 o 6 7 1 1190.36 1166.05 43.79 o 7 7 1 105.40 77.44 17.60 o 8 7 1 2058.29 2216.58 79.37 o 9 7 1 2.46 8.76 16.72 o 10 7 1 127.38 117.95 28.51 o -10 8 1 2.30 29.74 22.61 o -9 8 1 574.50 618.79 64.83 o -8 8 1 188.52 187.74 21.65 o -7 8 1 1401.89 1597.91 54.56 o -6 8 1 351.03 342.31 22.97 o -5 8 1 656.20 718.25 44.97 o -4 8 1 705.08 746.86 26.63 o -3 8 1 846.44 741.05 33.66 o -2 8 1 78.18 83.86 13.19 o -1 8 1 19670.04 20089.98 436.78 o 0 8 1 533.00 567.89 37.96 o 1 8 1 164.01 111.73 14.24 o 2 8 1 86.26 91.40 29.57 o 3 8 1 465.91 386.45 24.80 o 4 8 1 3.35 9.26 10.49 o 5 8 1 616.12 559.19 31.39 o 6 8 1 48.19 42.70 14.19 o 7 8 1 2.11 -14.57 14.57 o 8 8 1 96.40 66.85 19.07 o 9 8 1 1050.85 907.74 48.73 o 10 8 1 31.23 28.45 31.26 o -10 9 1 646.30 532.08 57.64 o -9 9 1 247.01 191.19 45.45 o -8 9 1 107.58 71.17 16.72 o -7 9 1 62.63 64.24 22.82 o -6 9 1 26.59 33.00 15.17 o -5 9 1 358.56 405.12 40.33 o -4 9 1 331.36 293.08 36.71 o -3 9 1 149.92 153.41 17.33 o -2 9 1 289.47 318.27 25.63 o -1 9 1 26.74 -7.80 13.28 o 0 9 1 7298.50 7526.43 182.67 o 1 9 1 2153.36 2014.20 63.11 o 2 9 1 2004.70 1883.51 58.81 o 3 9 1 625.63 562.00 21.57 o 4 9 1 867.82 847.42 50.16 o 5 9 1 57.61 87.72 19.80 o 6 9 1 43.21 37.34 18.15 o 7 9 1 257.59 287.36 25.67 o 8 9 1 867.86 839.96 48.38 o 9 9 1 195.66 128.67 49.85 o 10 9 1 66.42 8.41 32.81 o -9 10 1 50.40 32.76 25.55 o -8 10 1 118.84 90.50 30.78 o -7 10 1 439.70 423.69 34.96 o -6 10 1 42.66 54.70 18.26 o -5 10 1 216.06 221.36 19.42 o -4 10 1 1412.19 1408.99 43.00 o -3 10 1 441.97 456.53 46.52 o -2 10 1 706.33 681.51 41.01 o -1 10 1 2841.45 2883.43 98.14 o 0 10 1 1044.74 999.47 43.22 o 1 10 1 251.89 259.61 40.14 o 2 10 1 13.95 -0.37 13.76 o 3 10 1 605.85 563.01 30.94 o 4 10 1 1080.02 1123.67 37.90 o 5 10 1 910.56 872.31 42.84 o 6 10 1 239.23 232.30 26.29 o 7 10 1 145.39 117.37 21.41 o 8 10 1 129.28 92.61 26.93 o 9 10 1 71.09 39.77 29.73 o -9 11 1 142.64 165.20 64.35 o -8 11 1 19.07 -8.43 23.38 o -7 11 1 62.43 43.12 21.85 o -6 11 1 1614.60 1748.32 76.82 o -5 11 1 2505.56 2656.84 76.32 o -4 11 1 1045.71 1044.07 40.06 o -3 11 1 664.75 688.06 31.29 o -2 11 1 4.83 -2.36 15.11 o -1 11 1 0.39 -15.25 15.25 o 0 11 1 64.52 76.14 21.66 o 1 11 1 239.49 264.93 24.83 o 2 11 1 408.13 410.97 28.41 o 3 11 1 251.21 248.08 19.09 o 4 11 1 15.36 15.22 8.85 o 5 11 1 324.77 247.12 27.14 o 6 11 1 222.57 167.56 38.68 o 7 11 1 104.10 119.62 26.81 o 8 11 1 215.34 209.77 31.88 o 9 11 1 105.38 92.20 64.53 o -8 12 1 70.63 109.30 44.52 o -7 12 1 0.62 7.79 28.91 o -6 12 1 22.34 -16.22 18.70 o -5 12 1 12.03 20.55 11.51 o -4 12 1 315.60 255.67 20.14 o -3 12 1 233.92 204.37 22.19 o -2 12 1 106.98 85.48 22.44 o -1 12 1 1.33 26.25 16.20 o 0 12 1 149.42 134.06 22.12 o 1 12 1 286.74 252.14 29.39 o 2 12 1 0.19 -10.42 16.41 o 3 12 1 500.66 553.39 31.35 o 4 12 1 1214.00 1279.44 47.88 o 5 12 1 535.69 579.01 85.85 o 6 12 1 1198.12 1194.93 71.83 o 7 12 1 91.02 139.57 32.61 o 8 12 1 183.78 178.01 94.65 o -8 13 1 92.51 86.28 61.97 o -7 13 1 400.88 281.79 45.62 o -6 13 1 247.52 210.90 32.45 o -5 13 1 1604.88 1726.02 64.45 o -4 13 1 51.92 43.35 15.19 o -3 13 1 1045.40 1046.36 45.62 o -2 13 1 9.16 10.91 21.12 o -1 13 1 34.09 37.48 16.31 o 0 13 1 58.75 52.56 16.75 o 1 13 1 152.56 237.42 35.90 o 2 13 1 52.95 70.96 26.48 o 3 13 1 1129.09 1217.81 51.39 o 4 13 1 138.54 117.75 19.09 o 5 13 1 50.58 18.44 23.62 o 6 13 1 6.45 1.36 32.40 o 7 13 1 150.19 114.65 37.53 o -7 14 1 13.87 -16.66 39.72 o -6 14 1 81.58 45.77 43.75 o -5 14 1 104.63 102.84 19.23 o -4 14 1 267.17 265.79 26.62 o -3 14 1 65.70 54.55 18.50 o -2 14 1 1247.51 1383.90 66.26 o -1 14 1 5.64 3.54 15.93 o 0 14 1 384.88 472.58 52.35 o 1 14 1 7.02 6.92 20.81 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