#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/93/2219391.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_2219391_Fobs loop_ _publ_author_name 'Zang, Yunbo' _publ_section_title ; (1-Naphthyliminomethyl)ferrocene ; _journal_coeditor_code LH2673 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1183 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.826 _cell_angle_gamma 90.000 _cell_length_a 19.5283 _cell_length_b 7.3578 _cell_length_c 23.7390 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file lh2673Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wqbbqw in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 656.95 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 22390.95 22854.69 379.22 o 4 0 0 102497.58 97328.53 1355.81 o 6 0 0 33752.61 34479.91 306.84 o 8 0 0 31525.57 31463.62 252.98 o 10 0 0 20649.55 21080.04 172.82 o 12 0 0 16226.37 16123.82 161.80 o 14 0 0 8100.74 7894.17 87.29 o 16 0 0 1514.66 1401.86 25.91 o 18 0 0 927.30 956.42 22.46 o 20 0 0 14.90 22.02 9.38 o 22 0 0 878.57 844.45 33.63 o 1 1 0 15101.10 15325.52 119.95 o 3 1 0 19840.14 20544.96 157.20 o 5 1 0 27841.49 28424.77 209.48 o 7 1 0 0.83 2.43 1.34 o 9 1 0 239.70 264.39 5.43 o 11 1 0 2111.41 2061.99 15.75 o 13 1 0 1285.13 1284.57 14.94 o 15 1 0 562.58 587.88 11.37 o 17 1 0 269.20 284.10 8.89 o 19 1 0 305.89 307.71 11.10 o 21 1 0 670.28 627.09 20.09 o 0 2 0 1612.31 1713.47 21.12 o 2 2 0 489.29 558.13 10.16 o 4 2 0 4559.55 4455.06 32.10 o 6 2 0 88.76 100.48 2.90 o 8 2 0 321.96 408.24 6.45 o 10 2 0 4307.76 4186.99 31.16 o 12 2 0 93.26 100.34 4.88 o 14 2 0 52.73 45.84 4.52 o 16 2 0 223.57 236.86 8.04 o 18 2 0 0.23 2.93 4.96 o 20 2 0 7.81 7.33 7.05 o 22 2 0 20.09 15.78 7.67 o 1 3 0 22.99 39.48 2.95 o 3 3 0 511.30 550.00 7.44 o 5 3 0 82.52 94.05 5.49 o 7 3 0 2114.36 2173.18 17.53 o 9 3 0 4612.12 5030.92 35.10 o 11 3 0 635.98 637.82 9.48 o 13 3 0 634.75 637.31 11.07 o 15 3 0 338.19 337.81 9.38 o 17 3 0 886.83 877.52 17.04 o 19 3 0 83.50 96.64 7.90 o 21 3 0 185.04 189.02 21.24 o 0 4 0 19822.04 19772.02 245.46 o 2 4 0 7547.47 7107.07 54.09 o 4 4 0 28090.05 28924.18 197.71 o 6 4 0 11437.74 11454.42 88.16 o 8 4 0 8985.40 9192.92 78.53 o 10 4 0 3436.99 3388.78 35.42 o 12 4 0 2131.48 2170.48 40.14 o 14 4 0 1898.51 2047.68 34.72 o 16 4 0 1174.61 1250.36 22.05 o 18 4 0 1157.60 1139.99 28.44 o 20 4 0 207.60 231.21 22.89 o 1 5 0 20.65 6.93 4.70 o 3 5 0 6.57 16.35 6.31 o 5 5 0 690.86 738.34 16.94 o 7 5 0 89.57 70.14 8.81 o 9 5 0 59.76 98.04 8.79 o 11 5 0 1.44 -0.02 7.71 o 13 5 0 13.95 14.65 7.66 o 15 5 0 40.22 62.11 10.19 o 17 5 0 13.71 -8.61 8.92 o 19 5 0 29.15 47.16 16.27 o 0 6 0 25.12 18.97 17.12 o 2 6 0 449.27 452.52 16.34 o 4 6 0 968.97 989.18 28.03 o 6 6 0 836.46 762.84 28.34 o 8 6 0 477.67 457.85 20.90 o 10 6 0 657.48 625.39 24.76 o 12 6 0 241.60 216.91 17.36 o 14 6 0 279.40 281.37 17.19 o 16 6 0 36.92 41.40 16.49 o 1 7 0 0.16 -6.87 11.06 o 3 7 0 5.11 -11.37 11.40 o 5 7 0 0.34 30.96 20.09 o 7 7 0 18.11 47.09 22.39 o 9 7 0 246.24 225.26 30.63 o 11 7 0 163.29 182.45 29.64 o 13 7 0 19.14 11.53 20.09 o 0 8 0 400.45 360.29 34.58 o 2 8 0 569.17 549.49 45.78 o 4 8 0 1093.69 1069.12 58.96 o 6 8 0 799.54 808.89 52.70 o 8 8 0 424.90 473.92 43.47 o 10 8 0 256.01 320.77 38.53 o 1 9 0 13.05 16.14 18.61 o -21 1 1 7.11 8.09 7.54 o -19 1 1 128.52 123.55 7.21 o -17 1 1 53.88 52.31 5.30 o -15 1 1 1442.27 1441.56 19.02 o -13 1 1 805.60 809.96 10.50 o -11 1 1 1906.60 2012.80 16.52 o -9 1 1 5616.82 5602.76 35.17 o -7 1 1 65.70 44.98 2.03 o -5 1 1 3481.83 3566.16 27.07 o -3 1 1 68828.57 69622.94 502.26 o -1 1 1 12404.79 12812.10 94.13 o 1 1 1 39913.55 41582.20 389.36 o 3 1 1 1190.91 1097.57 10.26 o 5 1 1 42.66 27.79 1.70 o 7 1 1 10512.26 10403.19 67.20 o 9 1 1 3261.66 3400.26 22.58 o 11 1 1 6227.52 6082.38 36.68 o 13 1 1 1433.68 1365.11 16.86 o 15 1 1 286.56 276.89 8.83 o 17 1 1 292.44 283.89 10.01 o 19 1 1 877.22 858.19 17.46 o 21 1 1 794.73 781.02 22.51 o -22 2 1 593.34 581.63 26.07 o -20 2 1 1005.30 1060.22 33.59 o -18 2 1 1059.58 1051.78 16.09 o -16 2 1 1091.94 1093.74 15.62 o -14 2 1 5449.78 5408.81 41.69 o -12 2 1 3325.79 3183.87 25.43 o -10 2 1 2046.24 1843.31 15.44 o -8 2 1 18682.25 18937.54 114.59 o -6 2 1 753.13 579.16 6.51 o -4 2 1 3159.75 2892.92 31.36 o -2 2 1 284.79 295.25 5.11 o 0 2 1 9016.45 9489.70 66.48 o 2 2 1 3110.74 3401.62 29.82 o 4 2 1 94.80 146.37 3.48 o 6 2 1 704.37 581.02 6.45 o 8 2 1 5124.96 5373.31 34.86 o 10 2 1 278.08 231.77 5.29 o 12 2 1 251.03 228.67 8.39 o 14 2 1 770.77 749.40 14.41 o 16 2 1 472.16 446.74 11.73 o 18 2 1 67.85 55.20 6.60 o 20 2 1 57.93 58.45 11.79 o -21 3 1 5.69 7.46 12.85 o -19 3 1 0.49 2.12 7.23 o -17 3 1 253.47 221.12 11.07 o -15 3 1 20.07 25.05 4.38 o -13 3 1 1179.05 1106.81 13.29 o -11 3 1 9.88 5.91 2.61 o -9 3 1 2436.18 2644.07 22.59 o -7 3 1 1973.84 1969.90 16.16 o -5 3 1 158.71 163.53 4.49 o -3 3 1 1393.93 1448.01 12.89 o -1 3 1 1110.30 1057.64 12.29 o 1 3 1 3537.42 3679.32 31.44 o 3 3 1 247.88 217.26 4.85 o 5 3 1 8524.19 9165.58 70.36 o 7 3 1 404.98 311.66 6.34 o 9 3 1 75.45 67.79 3.82 o 11 3 1 661.80 626.14 12.00 o 13 3 1 1628.56 1644.00 31.92 o 15 3 1 423.14 445.76 11.81 o 17 3 1 300.51 336.98 14.21 o 19 3 1 259.16 243.49 16.22 o 21 3 1 95.65 98.72 12.44 o -20 4 1 64.54 51.01 16.39 o -18 4 1 528.94 506.28 25.34 o -16 4 1 474.48 428.36 16.54 o -14 4 1 494.75 523.47 15.54 o -12 4 1 1985.80 1958.06 29.37 o -10 4 1 1673.46 1655.04 20.45 o -8 4 1 112.63 113.57 5.99 o -6 4 1 1654.87 1727.55 17.09 o -4 4 1 2193.18 2174.47 20.85 o -2 4 1 2244.14 2234.67 22.79 o 0 4 1 873.28 951.44 12.37 o 2 4 1 1051.31 1008.56 12.55 o 4 4 1 5657.40 5951.08 49.15 o 6 4 1 1.20 3.12 3.97 o 8 4 1 426.03 442.75 10.60 o 10 4 1 1131.92 1172.33 20.61 o 12 4 1 512.24 493.78 15.76 o 14 4 1 75.77 72.47 12.52 o 16 4 1 22.48 36.14 6.71 o 18 4 1 17.07 13.96 6.45 o 20 4 1 12.55 10.85 20.42 o -19 5 1 62.64 71.31 17.71 o -17 5 1 34.54 9.54 9.12 o -15 5 1 37.26 45.67 9.38 o -13 5 1 450.79 416.64 15.89 o -11 5 1 452.69 430.93 15.71 o -9 5 1 322.50 292.17 14.69 o -7 5 1 2365.22 2470.37 32.85 o -5 5 1 3186.96 3040.15 40.26 o -3 5 1 1781.71 1835.35 28.25 o -1 5 1 939.11 822.46 16.14 o 1 5 1 2354.28 2379.50 30.84 o 3 5 1 11626.70 11755.31 122.57 o 5 5 1 1843.59 1810.59 28.13 o 7 5 1 4696.75 4752.98 60.75 o 9 5 1 2833.69 2785.46 36.84 o 11 5 1 1555.24 1534.61 32.39 o 13 5 1 925.88 938.61 23.30 o 15 5 1 2762.49 2757.84 44.75 o 17 5 1 698.19 743.93 18.79 o -16 6 1 107.32 125.29 16.57 o -14 6 1 774.61 829.80 30.76 o -12 6 1 670.63 656.08 26.27 o -10 6 1 530.35 558.47 23.02 o -8 6 1 2100.26 2048.77 44.44 o -6 6 1 222.22 239.64 15.70 o -4 6 1 3104.66 2962.98 47.02 o -2 6 1 443.63 486.12 16.95 o 0 6 1 778.19 774.68 20.66 o 2 6 1 624.31 651.89 25.29 o 4 6 1 3331.77 3360.17 50.15 o 6 6 1 8.64 3.53 8.95 o 8 6 1 337.50 352.86 18.61 o 10 6 1 226.97 229.22 16.92 o 12 6 1 307.29 321.60 24.78 o 14 6 1 11.84 4.61 11.41 o 16 6 1 34.43 44.33 37.05 o -13 7 1 16.10 14.49 20.42 o -11 7 1 66.76 91.22 25.03 o -9 7 1 36.37 62.57 21.74 o -7 7 1 19.98 27.66 22.72 o -5 7 1 287.20 220.65 29.31 o -3 7 1 73.72 93.95 12.66 o -1 7 1 0.62 4.62 9.50 o 1 7 1 198.66 194.55 15.77 o 3 7 1 18.32 23.04 11.22 o 5 7 1 0.03 -18.28 12.18 o 7 7 1 50.01 47.51 16.59 o 9 7 1 0.05 0.68 13.48 o 11 7 1 7.94 -0.92 14.15 o 13 7 1 5.89 -0.99 21.08 o -10 8 1 251.48 263.46 35.57 o -8 8 1 429.51 466.01 42.81 o -6 8 1 529.64 555.93 46.44 o -4 8 1 557.01 606.98 46.11 o -2 8 1 787.96 782.65 56.98 o 0 8 1 699.31 711.64 33.28 o 2 8 1 824.65 839.06 41.83 o 4 8 1 336.59 348.11 36.89 o 6 8 1 612.05 512.46 43.47 o 8 8 1 70.16 81.34 26.68 o 10 8 1 219.32 192.66 32.60 o -3 9 1 53.39 101.10 29.97 o -1 9 1 134.47 135.66 21.05 o 1 9 1 143.39 193.99 23.26 o -22 0 2 3037.32 3047.60 58.07 o -20 0 2 629.14 661.34 19.41 o -18 0 2 337.98 296.37 12.76 o -16 0 2 726.59 742.00 17.94 o -14 0 2 1203.60 1109.71 20.88 o -12 0 2 20.92 17.61 3.64 o -10 0 2 803.79 909.26 14.59 o -8 0 2 4866.46 5093.48 45.35 o -6 0 2 1212.11 1271.25 14.58 o -4 0 2 116.54 117.36 5.59 o -2 0 2 1007.70 485.32 25.88 o 0 0 2 514.72 686.95 17.30 o 2 0 2 360.32 507.15 12.35 o 4 0 2 6947.77 7150.42 80.32 o 6 0 2 26.48 20.59 2.95 o 8 0 2 2.92 1.99 2.28 o 10 0 2 2029.71 1959.55 22.25 o 12 0 2 1773.13 1777.22 32.86 o 14 0 2 408.91 417.83 15.03 o 16 0 2 65.80 59.27 8.91 o 18 0 2 7749.38 7523.57 99.91 o 20 0 2 226.36 188.66 18.09 o 22 0 2 724.10 731.70 33.89 o -23 1 2 565.86 582.45 21.82 o -21 1 2 12.43 8.53 6.20 o -19 1 2 763.09 748.75 13.86 o -17 1 2 2854.85 2787.62 28.60 o -15 1 2 3402.58 3344.33 31.37 o -13 1 2 736.85 693.39 9.35 o -11 1 2 12394.68 12409.08 73.88 o -9 1 2 6878.64 6925.16 41.23 o -7 1 2 4104.84 4004.93 25.64 o -5 1 2 34.28 46.98 2.39 o -3 1 2 60922.15 62560.16 695.01 o -1 1 2 33932.91 35207.06 290.97 o 1 1 2 27344.23 28882.48 210.75 o 3 1 2 233.58 263.62 4.51 o 5 1 2 2253.85 2509.03 17.56 o 7 1 2 9473.96 9750.31 66.54 o 9 1 2 1456.93 1318.08 11.29 o 11 1 2 4945.80 5120.18 43.51 o 13 1 2 4338.89 4203.77 41.37 o 15 1 2 1549.27 1568.27 21.97 o 17 1 2 3.07 1.93 4.91 o 19 1 2 1596.67 1599.50 26.14 o 21 1 2 1.48 -1.75 8.35 o -22 2 2 26.02 24.09 11.38 o -20 2 2 23.92 24.15 6.91 o -18 2 2 9.62 6.11 4.56 o -16 2 2 24.14 14.89 3.81 o -14 2 2 1838.75 1925.64 20.00 o -12 2 2 2627.17 2817.20 21.89 o -10 2 2 437.00 452.74 6.07 o -8 2 2 1311.51 1526.21 13.59 o -6 2 2 80.83 93.31 2.69 o -4 2 2 1114.45 1152.18 11.38 o -2 2 2 1250.74 1297.15 13.00 o 0 2 2 3368.70 3474.58 28.48 o 2 2 2 37722.53 39700.00 302.71 o 4 2 2 5209.99 5620.69 43.91 o 6 2 2 781.60 784.35 8.80 o 8 2 2 10361.46 11396.82 74.47 o 10 2 2 1077.76 1181.46 13.01 o 12 2 2 248.26 254.78 8.11 o 14 2 2 3.51 6.65 4.06 o 16 2 2 10.85 13.57 4.96 o 18 2 2 8.82 7.49 5.50 o 20 2 2 87.99 81.81 10.34 o -21 3 2 324.10 303.85 24.13 o -19 3 2 524.80 508.52 16.11 o -17 3 2 1147.63 1107.43 23.32 o -15 3 2 1704.50 1657.64 22.46 o -13 3 2 5347.82 5270.67 40.28 o -11 3 2 2570.99 2396.87 20.03 o -9 3 2 4161.25 3942.24 28.58 o -7 3 2 11225.24 11280.46 70.68 o -5 3 2 17272.53 17848.26 112.69 o -3 3 2 12577.29 13031.93 83.29 o -1 3 2 3732.27 3646.89 31.18 o 1 3 2 24967.07 25756.13 176.20 o 3 3 2 9790.67 10267.90 73.90 o 5 3 2 15860.92 15985.35 101.47 o 7 3 2 10287.65 9628.74 70.23 o 9 3 2 9766.88 9754.10 72.65 o 11 3 2 3605.48 3385.27 40.13 o 13 3 2 1935.23 1865.40 26.26 o 15 3 2 2074.92 2011.44 26.01 o 17 3 2 950.42 943.62 20.63 o 19 3 2 742.17 713.10 21.09 o -20 4 2 191.33 181.56 35.24 o -18 4 2 864.00 887.57 27.53 o -16 4 2 809.03 777.77 19.52 o -14 4 2 1022.43 1040.79 16.89 o -12 4 2 909.54 962.72 19.57 o -10 4 2 275.17 311.18 7.97 o -8 4 2 469.51 455.37 9.44 o -6 4 2 143.59 161.71 5.20 o -4 4 2 888.52 954.10 11.40 o -2 4 2 76.44 91.04 5.21 o 0 4 2 956.50 1036.93 14.12 o 2 4 2 322.82 322.63 7.33 o 4 4 2 887.96 895.00 12.72 o 6 4 2 528.18 593.08 10.29 o 8 4 2 328.96 334.10 9.29 o 10 4 2 458.49 459.91 14.97 o 12 4 2 678.42 684.17 18.68 o 14 4 2 1250.23 1296.39 27.02 o 16 4 2 185.73 170.89 9.25 o 18 4 2 460.46 448.19 15.39 o -19 5 2 137.03 150.09 20.35 o -17 5 2 125.48 128.75 12.67 o -15 5 2 311.34 364.29 16.01 o -13 5 2 132.00 129.66 9.78 o -11 5 2 723.33 755.55 17.81 o -9 5 2 131.02 133.05 8.32 o -7 5 2 2479.79 2405.21 31.51 o -5 5 2 136.67 143.52 9.53 o -3 5 2 794.21 719.55 20.47 o -1 5 2 793.23 704.84 14.91 o 1 5 2 43.32 18.41 5.70 o 3 5 2 694.54 627.75 21.47 o 5 5 2 5.64 7.54 5.24 o 7 5 2 33.41 29.64 7.17 o 9 5 2 0.91 -1.59 7.32 o 11 5 2 4.96 4.24 7.08 o 13 5 2 42.61 54.21 9.46 o 15 5 2 301.90 284.71 15.37 o 17 5 2 0.56 16.26 6.64 o -16 6 2 54.35 52.56 12.48 o -14 6 2 71.23 107.05 16.38 o -12 6 2 290.66 306.75 19.18 o -10 6 2 27.12 49.35 10.89 o -8 6 2 524.98 518.38 28.18 o -6 6 2 380.11 318.41 17.62 o -4 6 2 322.61 350.12 14.62 o -2 6 2 72.63 68.03 8.77 o 0 6 2 595.65 626.40 27.33 o 2 6 2 520.03 478.99 17.92 o 4 6 2 767.28 791.93 21.58 o 6 6 2 7.97 -2.05 10.81 o 8 6 2 374.55 423.43 25.70 o 10 6 2 100.62 81.83 24.70 o 12 6 2 110.38 96.20 17.29 o 14 6 2 149.09 187.96 18.60 o 16 6 2 78.95 47.59 17.93 o -13 7 2 741.27 669.57 48.09 o -11 7 2 1698.06 1660.14 73.78 o -9 7 2 1580.68 1487.80 61.27 o -7 7 2 3231.43 3186.01 164.73 o -5 7 2 3371.31 3285.12 75.70 o -3 7 2 2577.43 2649.20 80.40 o -1 7 2 2072.32 2043.74 43.75 o 1 7 2 3799.98 3637.58 64.08 o 3 7 2 3723.78 3732.17 65.78 o 5 7 2 2395.63 2318.32 61.65 o 7 7 2 1805.46 1782.33 54.36 o 9 7 2 1117.41 1121.31 43.27 o 11 7 2 950.71 927.42 41.63 o 13 7 2 338.91 330.65 38.20 o -10 8 2 111.38 92.54 27.00 o -8 8 2 16.06 16.80 22.72 o -6 8 2 23.71 13.83 21.08 o -4 8 2 15.80 60.27 23.38 o -2 8 2 0.20 -19.68 13.12 o 0 8 2 0.53 -10.04 13.74 o 2 8 2 1.50 2.40 13.48 o 4 8 2 27.23 3.95 23.05 o 6 8 2 34.95 64.88 26.02 o 8 8 2 82.84 83.65 28.98 o 10 8 2 11.10 -8.23 20.42 o -3 9 2 101.68 92.87 27.66 o -1 9 2 273.65 276.19 25.38 o 1 9 2 138.91 151.51 21.31 o -23 1 3 317.70 339.09 16.98 o -21 1 3 802.19 809.97 17.72 o -19 1 3 356.92 356.22 9.71 o -17 1 3 632.87 603.76 11.49 o -15 1 3 2224.46 2192.55 21.19 o -13 1 3 1506.20 1446.15 13.48 o -11 1 3 15480.78 15833.03 95.95 o -9 1 3 7312.16 7404.82 45.18 o -7 1 3 12241.88 12046.04 84.64 o -5 1 3 4695.81 4928.85 44.76 o -3 1 3 18255.71 18849.41 137.40 o -1 1 3 45803.01 47741.91 420.39 o 1 1 3 34568.09 35976.00 254.26 o 3 1 3 3377.12 3293.49 24.96 o 5 1 3 8325.21 8582.45 51.46 o 7 1 3 5982.18 6076.20 41.30 o 9 1 3 396.35 333.17 5.87 o 11 1 3 3881.36 4169.89 43.43 o 13 1 3 510.60 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