#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218146.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_2218146_Fobs loop_ _publ_author_name 'Zhang, Jinpeng' 'Yan, Shu' 'He, Zhen' 'Xu, Lichun' 'Huang, Shuiping' _publ_section_title ; 2-Amino-4-(4-chlorophenyl)-6-ferrocenylpyridine-3-carbonitrile ; _journal_coeditor_code HK2443 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m730 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.691 _cell_angle_gamma 90.000 _cell_length_a 12.1517 _cell_length_b 7.4214 _cell_length_c 20.7419 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file hk2443Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070510a in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 282.10 _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+1/2' '-x, -y, -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 2 0 0 1478.91 1552.07 26.82 o 4 0 0 5936.69 5697.79 106.11 o 6 0 0 135.54 139.14 33.30 o 8 0 0 4453.14 4436.49 80.73 o 10 0 0 382.01 422.47 35.82 o 12 0 0 179.49 187.96 31.26 o 14 0 0 569.38 577.83 72.19 o 1 1 0 5585.15 6048.14 150.27 o 2 1 0 179.13 201.65 14.67 o 3 1 0 618.64 659.26 13.95 o 4 1 0 354.91 406.21 12.43 o 5 1 0 9074.16 8953.16 98.91 o 6 1 0 177.16 175.33 10.37 o 7 1 0 3291.22 3349.29 37.39 o 8 1 0 30.10 30.64 12.81 o 9 1 0 1487.16 1434.37 33.04 o 10 1 0 23.01 23.24 15.92 o 11 1 0 717.83 649.33 27.10 o 12 1 0 60.67 85.93 18.42 o 13 1 0 263.18 243.37 24.76 o 14 1 0 55.06 26.97 26.18 o 0 2 0 460.82 436.47 26.94 o 1 2 0 1981.06 2099.30 29.33 o 2 2 0 18987.97 19457.92 186.32 o 3 2 0 205.95 237.23 20.90 o 4 2 0 9622.98 9806.86 162.79 o 5 2 0 189.24 262.21 13.07 o 6 2 0 676.81 761.48 19.49 o 7 2 0 1810.16 1671.02 26.55 o 8 2 0 22.54 43.07 13.76 o 9 2 0 418.10 432.29 23.68 o 10 2 0 224.08 237.22 21.29 o 11 2 0 54.36 64.05 17.16 o 12 2 0 0.57 -5.22 21.61 o 13 2 0 246.19 226.37 30.03 o 1 3 0 1269.63 1382.63 30.68 o 2 3 0 7967.97 7811.88 72.90 o 3 3 0 127.60 169.79 12.53 o 4 3 0 1406.18 1491.05 28.87 o 5 3 0 2801.78 2803.59 49.16 o 6 3 0 2571.22 2379.03 41.09 o 7 3 0 680.39 722.50 55.32 o 8 3 0 181.72 206.31 40.28 o 9 3 0 25.32 28.79 16.27 o 10 3 0 894.74 895.80 46.53 o 11 3 0 24.41 33.58 24.70 o 12 3 0 160.10 165.44 33.72 o 13 3 0 29.56 2.26 44.41 o 0 4 0 248.79 273.27 26.53 o 1 4 0 158.28 211.67 18.76 o 2 4 0 0.18 -0.97 10.03 o 3 4 0 5144.13 5090.18 62.42 o 4 4 0 2377.74 2384.68 53.03 o 5 4 0 491.84 469.67 21.17 o 6 4 0 16.64 15.89 11.24 o 7 4 0 2651.83 2565.91 41.54 o 8 4 0 3.93 -13.35 20.02 o 9 4 0 293.23 339.55 34.81 o 10 4 0 7.56 23.01 24.85 o 11 4 0 978.40 1002.58 49.25 o 12 4 0 13.68 -1.31 27.96 o 1 5 0 164.76 188.31 15.54 o 2 5 0 2273.75 2138.18 35.55 o 3 5 0 1632.30 1647.44 31.62 o 4 5 0 170.66 198.36 20.73 o 5 5 0 515.93 528.10 26.45 o 6 5 0 17.10 19.59 15.98 o 7 5 0 0.70 5.72 15.71 o 8 5 0 5.07 1.53 20.20 o 9 5 0 545.14 600.54 39.84 o 10 5 0 12.57 15.38 25.79 o 11 5 0 16.97 39.63 27.04 o 0 6 0 630.95 687.52 45.48 o 1 6 0 163.35 196.53 21.60 o 2 6 0 0.30 1.91 17.00 o 3 6 0 399.42 423.97 28.32 o 4 6 0 1543.11 1528.99 41.41 o 5 6 0 90.97 79.87 20.05 o 6 6 0 17.84 28.30 17.32 o 7 6 0 10.10 19.80 17.27 o 8 6 0 250.65 208.69 45.55 o 9 6 0 79.26 82.56 27.13 o 10 6 0 0.94 -0.84 25.80 o 1 7 0 606.33 701.55 41.71 o 2 7 0 59.01 92.15 21.74 o 3 7 0 22.07 32.24 22.81 o 4 7 0 34.38 51.07 21.05 o 5 7 0 670.32 737.92 33.96 o 6 7 0 170.61 204.82 31.62 o 7 7 0 102.56 92.69 23.24 o 8 7 0 151.13 185.98 45.90 o 0 8 0 1301.50 1312.31 79.51 o 1 8 0 744.95 759.89 58.50 o 2 8 0 401.29 451.24 44.71 o 3 8 0 386.98 490.97 87.60 o 4 8 0 606.18 637.54 44.20 o 5 8 0 2.02 21.18 28.39 o 6 8 0 1.38 -10.65 20.48 o -13 0 1 621.52 543.91 40.08 o -11 0 1 396.78 438.49 36.04 o -9 0 1 298.38 358.99 31.29 o -7 0 1 7645.63 7539.61 112.37 o -5 0 1 805.21 874.66 38.71 o -3 0 1 39405.71 37421.90 1520.84 o -1 0 1 46.70 58.41 5.63 o 1 0 1 12129.90 11682.16 175.34 o 3 0 1 581.63 554.23 26.28 o 5 0 1 6640.70 6711.00 74.01 o 7 0 1 2169.89 2044.75 63.78 o 9 0 1 2096.48 1899.11 53.06 o 11 0 1 783.59 793.63 49.72 o 13 0 1 1154.75 1145.80 50.38 o -14 1 1 0.02 -7.05 18.40 o -13 1 1 0.60 4.03 18.38 o -12 1 1 742.68 754.78 29.14 o -11 1 1 86.58 76.59 17.28 o -10 1 1 0.20 1.83 14.75 o -9 1 1 139.90 166.66 17.53 o -8 1 1 1770.53 1753.09 34.27 o -7 1 1 1485.01 1537.92 30.26 o -6 1 1 97.13 126.32 7.07 o -5 1 1 3541.05 3510.11 31.29 o -4 1 1 254.12 254.97 8.76 o -3 1 1 0.39 -5.60 6.16 o -2 1 1 32341.76 31923.06 306.59 o -1 1 1 555.05 559.55 12.11 o 0 1 1 5719.03 5909.60 59.79 o 1 1 1 4563.76 4498.21 136.97 o 2 1 1 26024.36 26178.07 308.77 o 3 1 1 805.52 760.90 14.85 o 4 1 1 1199.98 1245.31 18.47 o 5 1 1 152.50 209.26 10.58 o 6 1 1 7583.44 7604.03 67.55 o 7 1 1 494.35 459.95 15.29 o 8 1 1 938.86 894.02 26.02 o 9 1 1 9.38 7.53 13.84 o 10 1 1 55.71 60.83 16.54 o 11 1 1 187.48 234.07 21.19 o 12 1 1 48.22 24.16 17.68 o 13 1 1 0.95 -10.00 17.44 o 14 1 1 123.53 145.02 50.28 o -14 2 1 44.92 75.31 31.51 o -13 2 1 5.35 6.55 26.07 o -12 2 1 104.73 112.39 20.20 o -11 2 1 10.32 -1.84 15.28 o -10 2 1 1303.00 1304.70 33.62 o -9 2 1 757.46 738.92 26.53 o -8 2 1 240.43 296.08 19.56 o -7 2 1 2825.82 2760.13 32.35 o -6 2 1 255.66 256.19 14.24 o -5 2 1 337.58 342.84 12.55 o -4 2 1 271.29 293.93 12.57 o -3 2 1 109.16 89.16 10.66 o -2 2 1 268.51 310.46 28.46 o -1 2 1 656.34 600.28 15.93 o 0 2 1 20.87 31.85 15.43 o 1 2 1 1012.75 1053.91 31.60 o 2 2 1 3550.28 3714.00 44.01 o 3 2 1 516.83 511.56 15.80 o 4 2 1 508.33 413.63 16.07 o 5 2 1 6.02 17.54 8.57 o 6 2 1 3794.23 3712.30 71.53 o 7 2 1 744.28 724.14 19.36 o 8 2 1 608.79 600.91 24.10 o 9 2 1 1536.93 1476.46 34.34 o 10 2 1 287.05 348.79 23.44 o 11 2 1 2.79 -4.79 23.06 o 12 2 1 331.48 274.28 33.17 o 13 2 1 245.39 258.36 30.89 o -13 3 1 117.02 107.64 31.10 o -12 3 1 3.25 18.38 27.05 o -11 3 1 47.24 24.99 25.50 o -10 3 1 48.07 62.75 18.36 o -9 3 1 331.00 379.30 27.97 o -8 3 1 297.21 314.74 34.90 o -7 3 1 9.06 2.54 9.19 o -6 3 1 1177.81 1167.24 33.15 o -5 3 1 4638.78 4408.58 72.33 o -4 3 1 0.74 6.41 9.45 o -3 3 1 5713.88 5930.45 69.23 o -2 3 1 520.46 502.23 20.42 o -1 3 1 2882.46 2729.35 46.64 o 0 3 1 59.41 77.04 10.31 o 1 3 1 309.86 282.62 15.44 o 2 3 1 2920.97 3141.49 48.89 o 3 3 1 684.13 543.59 17.79 o 4 3 1 17.54 14.67 9.36 o 5 3 1 100.31 116.46 13.12 o 6 3 1 529.81 508.58 18.58 o 7 3 1 848.08 750.49 27.28 o 8 3 1 35.27 29.95 15.19 o 9 3 1 613.00 568.26 50.31 o 10 3 1 0.37 -20.10 22.47 o 11 3 1 806.27 794.85 45.57 o 12 3 1 67.27 61.09 30.55 o 13 3 1 269.57 294.00 76.42 o -12 4 1 4.46 16.27 27.60 o -11 4 1 353.08 424.83 40.57 o -10 4 1 1802.64 1849.95 73.50 o -9 4 1 383.82 398.55 58.72 o -8 4 1 47.25 55.48 23.57 o -7 4 1 295.08 329.29 18.94 o -6 4 1 2089.67 2027.47 34.06 o -5 4 1 602.75 661.21 20.48 o -4 4 1 479.94 446.72 17.68 o -3 4 1 2741.86 2814.97 42.53 o -2 4 1 1034.47 963.08 25.38 o -1 4 1 52.02 26.31 11.01 o 0 4 1 3127.94 2990.28 44.43 o 1 4 1 2228.83 2311.70 53.39 o 2 4 1 5038.31 5044.49 63.58 o 3 4 1 543.61 558.65 21.22 o 4 4 1 8643.86 8332.21 436.48 o 5 4 1 957.89 901.58 33.64 o 6 4 1 1133.98 1074.35 38.51 o 7 4 1 36.06 30.21 17.50 o 8 4 1 801.35 759.96 40.35 o 9 4 1 35.27 37.68 24.45 o 10 4 1 124.47 156.75 31.35 o 11 4 1 4.85 -16.94 25.29 o 12 4 1 193.67 232.77 35.89 o -11 5 1 5.63 5.59 25.76 o -10 5 1 0.17 0.26 23.56 o -9 5 1 147.47 228.54 36.49 o -8 5 1 28.38 49.86 22.01 o -7 5 1 446.93 420.91 26.04 o -6 5 1 13.22 -3.55 16.17 o -5 5 1 709.58 678.61 31.59 o -4 5 1 610.48 611.22 22.61 o -3 5 1 442.93 398.84 19.25 o -2 5 1 124.15 142.99 16.38 o -1 5 1 2204.29 2129.60 55.95 o 0 5 1 599.14 524.99 23.02 o 1 5 1 630.32 604.39 23.59 o 2 5 1 1645.03 1594.69 46.51 o 3 5 1 404.52 443.98 30.85 o 4 5 1 86.96 64.66 20.26 o 5 5 1 0.18 5.78 20.43 o 6 5 1 412.12 442.10 33.40 o 7 5 1 13.00 13.10 16.42 o 8 5 1 59.55 73.50 24.34 o 9 5 1 461.62 518.44 42.12 o 10 5 1 153.25 164.91 32.15 o 11 5 1 385.94 466.44 42.72 o -10 6 1 213.85 272.03 37.69 o -9 6 1 1.62 -9.11 23.23 o -8 6 1 173.76 178.06 42.71 o -7 6 1 264.93 322.31 31.33 o -6 6 1 0.48 0.29 17.11 o -5 6 1 1.04 -17.23 15.94 o -4 6 1 84.56 102.91 27.21 o -3 6 1 758.37 751.30 30.86 o -2 6 1 4.80 0.61 15.96 o -1 6 1 214.02 237.38 18.88 o 0 6 1 618.34 666.19 32.49 o 1 6 1 420.01 463.26 28.42 o 2 6 1 24.79 26.89 18.07 o 3 6 1 13.13 20.14 17.62 o 4 6 1 58.80 62.13 19.07 o 5 6 1 63.44 69.33 20.23 o 6 6 1 151.34 212.74 24.07 o 7 6 1 50.57 25.00 17.94 o 8 6 1 21.02 14.72 34.24 o 9 6 1 138.09 197.19 44.76 o 10 6 1 41.18 35.35 27.89 o -8 7 1 611.06 680.36 58.69 o -7 7 1 0.52 -16.85 18.38 o -6 7 1 50.09 41.82 27.29 o -5 7 1 79.03 108.92 23.22 o -4 7 1 772.95 778.69 34.29 o -3 7 1 8.45 5.43 17.84 o -2 7 1 229.00 337.27 37.56 o -1 7 1 586.44 572.90 39.86 o 0 7 1 36.71 18.37 23.12 o 1 7 1 126.24 152.33 23.56 o 2 7 1 1381.61 1426.44 41.69 o 3 7 1 60.09 97.44 21.12 o 4 7 1 531.67 536.20 30.81 o 5 7 1 12.73 11.24 21.59 o 6 7 1 978.72 990.51 60.76 o 7 7 1 34.25 22.13 21.14 o 8 7 1 231.07 241.53 49.10 o -6 8 1 28.18 33.96 22.76 o -5 8 1 56.14 77.61 31.23 o -4 8 1 99.29 110.46 30.86 o -3 8 1 976.29 1017.83 51.63 o -2 8 1 81.15 126.00 33.06 o -1 8 1 10.46 28.94 27.75 o 0 8 1 266.86 355.82 40.63 o 1 8 1 226.63 363.13 43.09 o 2 8 1 127.02 145.16 33.31 o 3 8 1 22.65 29.86 26.80 o 4 8 1 21.94 104.00 30.59 o 5 8 1 200.19 248.82 59.10 o -14 0 2 113.91 162.33 35.90 o -12 0 2 596.64 608.65 44.65 o -10 0 2 1306.92 1316.96 47.50 o -8 0 2 189.41 177.43 23.42 o -6 0 2 6071.52 5942.46 90.62 o -4 0 2 5851.50 5694.95 80.79 o -2 0 2 16861.77 16770.26 229.81 o 0 0 2 203.13 214.62 9.17 o 2 0 2 19962.05 19174.94 198.83 o 4 0 2 3575.47 3650.50 45.02 o 6 0 2 6926.85 6858.57 78.19 o 8 0 2 1632.39 1596.53 68.47 o 10 0 2 761.32 763.43 52.12 o 12 0 2 37.55 7.34 24.22 o 14 0 2 93.50 129.14 35.80 o -14 1 2 15.56 17.53 32.14 o -13 1 2 52.34 54.71 20.28 o -12 1 2 60.09 70.21 20.72 o -11 1 2 175.36 195.95 20.92 o -10 1 2 1159.90 1156.90 31.87 o -9 1 2 28.88 40.77 14.75 o -8 1 2 1305.07 1247.93 29.12 o -7 1 2 71.34 72.89 12.37 o -6 1 2 69.90 101.24 6.70 o -5 1 2 2220.46 2107.59 21.96 o -4 1 2 3520.99 3826.99 44.36 o -3 1 2 4973.99 5313.21 50.93 o -2 1 2 39662.41 39283.23 381.35 o -1 1 2 3304.98 3432.52 53.39 o 0 1 2 1728.07 1857.10 20.65 o 1 1 2 8088.05 8383.95 230.10 o 2 1 2 9983.14 9993.89 86.50 o 3 1 2 522.16 575.37 29.79 o 4 1 2 724.58 674.94 14.57 o 5 1 2 951.96 836.24 16.99 o 6 1 2 0.03 6.69 8.08 o 7 1 2 441.39 439.56 15.78 o 8 1 2 151.52 176.51 16.87 o 9 1 2 96.41 121.49 17.02 o 10 1 2 66.15 72.82 17.53 o 11 1 2 483.92 518.35 26.28 o 12 1 2 285.81 286.49 23.97 o 13 1 2 126.73 95.02 25.05 o 14 1 2 54.87 -10.63 38.89 o -14 2 2 23.10 20.02 28.02 o -13 2 2 172.70 240.50 27.95 o -12 2 2 88.94 125.36 22.88 o -11 2 2 22.01 15.93 18.01 o -10 2 2 33.00 36.10 18.18 o -9 2 2 224.78 206.84 21.99 o -8 2 2 411.33 397.79 23.74 o -7 2 2 0.53 -11.01 7.34 o -6 2 2 661.38 626.31 15.38 o -5 2 2 512.50 408.30 15.24 o -4 2 2 747.29 718.38 20.40 o -3 2 2 3941.59 4344.66 52.05 o -2 2 2 1590.17 1602.16 26.48 o -1 2 2 5488.54 5633.12 62.17 o 0 2 2 874.71 851.96 19.04 o 1 2 2 2855.22 2687.70 35.76 o 2 2 2 1588.65 1640.61 24.78 o 3 2 2 2593.19 2488.99 46.29 o 4 2 2 3804.62 4051.83 73.71 o 5 2 2 29.08 9.38 8.33 o 6 2 2 787.99 780.29 19.09 o 7 2 2 483.78 478.28 20.72 o 8 2 2 1.29 -6.85 12.62 o 9 2 2 9.69 19.39 14.79 o 10 2 2 132.20 132.02 18.77 o 11 2 2 53.67 38.18 22.55 o 12 2 2 119.52 111.62 25.25 o 13 2 2 232.48 173.95 28.77 o -13 3 2 53.99 50.51 51.60 o -12 3 2 811.92 851.17 46.53 o -11 3 2 0.32 -9.78 23.06 o -10 3 2 210.83 262.29 25.00 o -9 3 2 6.69 44.34 17.69 o -8 3 2 1806.76 1848.33 53.38 o -7 3 2 1.42 -1.00 9.40 o -6 3 2 7580.68 7477.40 142.22 o -5 3 2 3737.13 3883.85 45.92 o -4 3 2 11220.33 10997.23 116.75 o -3 3 2 72.52 95.97 13.83 o -2 3 2 495.25 410.68 33.23 o -1 3 2 2969.30 2941.20 48.84 o 0 3 2 62.67 69.95 10.09 o 1 3 2 17.93 3.26 7.99 o 2 3 2 761.33 865.15 25.75 o 3 3 2 1880.67 2048.00 44.54 o 4 3 2 4210.76 4332.42 58.23 o 5 3 2 143.70 220.57 14.98 o 6 3 2 99.88 126.34 14.39 o 7 3 2 20.04 24.07 12.18 o 8 3 2 2726.92 2695.21 67.19 o 9 3 2 141.80 185.96 29.39 o 10 3 2 126.40 147.87 30.38 o 11 3 2 236.24 181.74 35.84 o 12 3 2 429.13 469.54 43.97 o 13 3 2 54.01 8.61 26.51 o -12 4 2 4.07 -27.69 27.81 o -11 4 2 111.57 135.03 30.75 o -10 4 2 0.60 9.33 22.86 o -9 4 2 777.17 874.81 98.02 o -8 4 2 0.50 -6.98 14.68 o -7 4 2 280.13 284.13 21.15 o -6 4 2 380.26 413.17 19.53 o -5 4 2 4186.35 4186.28 51.49 o -4 4 2 32.52 52.12 12.35 o -3 4 2 4527.45 4544.56 69.33 o -2 4 2 609.99 596.34 21.97 o -1 4 2 4677.21 4569.81 69.51 o 0 4 2 11.92 3.54 10.30 o 1 4 2 1227.88 1206.93 36.57 o 2 4 2 282.12 321.81 41.10 o 3 4 2 7141.36 7047.44 82.09 o 4 4 2 326.21 307.01 30.25 o 5 4 2 543.93 516.20 30.25 o 6 4 2 26.79 51.62 21.12 o 7 4 2 306.14 393.06 26.63 o 8 4 2 81.99 87.31 34.72 o 9 4 2 443.49 506.47 40.83 o 10 4 2 77.15 137.27 29.66 o 11 4 2 33.68 7.69 26.31 o 12 4 2 0.04 5.36 25.82 o -11 5 2 147.15 199.97 34.11 o -10 5 2 374.60 412.36 39.99 o -9 5 2 8.33 19.33 22.84 o -8 5 2 861.77 836.24 77.18 o -7 5 2 12.45 10.89 15.73 o -6 5 2 41.14 42.95 17.01 o -5 5 2 362.93 351.26 34.47 o -4 5 2 1228.53 1265.89 32.51 o -3 5 2 2643.99 2496.58 44.94 o -2 5 2 1029.96 942.19 28.57 o -1 5 2 1535.54 1468.63 33.35 o 0 5 2 12.42 14.37 12.70 o 1 5 2 19.47 18.19 12.72 o 2 5 2 98.32 88.33 24.76 o 3 5 2 287.19 336.61 29.29 o 4 5 2 537.60 512.72 42.02 o 5 5 2 2061.52 1910.59 78.50 o 6 5 2 432.33 478.09 35.57 o 7 5 2 5.54 19.62 21.52 o 8 5 2 224.24 306.07 34.73 o 9 5 2 336.34 344.28 43.99 o 10 5 2 32.05 47.04 27.12 o 11 5 2 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