#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/47/2214749.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_2214749_Fobs loop_ _publ_author_name 'Kraatz, Heinz-Bernhard' 'Schatte, Gabriele' 'Lataifeh, Anas' _publ_section_title ; Benzotriazol-1-yl methyl ferrocene-1,1'-dicarboxylate ; _journal_coeditor_code IM2012 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2173 _journal_volume 63 _journal_year 2007 _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 91.383 _cell_angle_gamma 90.000 _cell_length_a 8.2720 _cell_length_b 10.9180 _cell_length_c 18.7460 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file im2012Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.71 _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 2 0 0 24215.24 21685.67 668.41 o 3 0 0 559.90 605.64 21.91 o 4 0 0 2459.19 2288.43 75.10 o 5 0 0 2025.13 2098.87 63.23 o 6 0 0 5491.57 5468.14 139.28 o 7 0 0 30.64 27.03 10.94 o 8 0 0 8.08 53.65 32.38 o 9 0 0 1014.33 1023.55 59.76 o 10 0 0 1.63 43.33 19.26 o 1 1 0 2128.24 2002.89 33.00 o 2 1 0 2331.48 2329.88 39.27 o 3 1 0 7.87 16.41 8.56 o 4 1 0 0.91 13.15 21.88 o 5 1 0 6.25 22.48 16.53 o 6 1 0 490.31 477.52 18.01 o 7 1 0 4596.49 4624.16 126.24 o 8 1 0 148.93 169.86 19.39 o 9 1 0 867.65 877.43 43.16 o 10 1 0 24.86 22.95 13.08 o 0 2 0 19619.90 17123.04 422.06 o 1 2 0 712.39 661.52 11.86 o 2 2 0 7205.15 6940.45 169.71 o 3 2 0 135.87 172.89 8.44 o 4 2 0 350.39 315.95 35.62 o 5 2 0 4048.63 4117.35 73.19 o 6 2 0 869.33 896.45 35.72 o 7 2 0 1308.97 1332.82 38.57 o 8 2 0 12.67 9.06 10.41 o 9 2 0 104.29 87.27 23.01 o 10 2 0 7.11 4.58 16.77 o 1 3 0 851.78 919.43 21.92 o 2 3 0 4532.29 4473.52 66.86 o 3 3 0 3785.97 3951.71 75.43 o 4 3 0 3185.84 3437.77 69.87 o 5 3 0 120.92 127.16 18.69 o 6 3 0 1.15 5.89 9.07 o 7 3 0 382.49 381.52 24.73 o 8 3 0 381.22 439.02 37.83 o 9 3 0 0.02 -6.06 10.15 o 10 3 0 8.78 10.51 14.20 o 0 4 0 854.81 776.00 26.00 o 1 4 0 224.06 246.06 14.63 o 2 4 0 982.81 972.11 19.11 o 3 4 0 4399.44 4363.61 68.70 o 4 4 0 996.47 931.15 23.46 o 5 4 0 204.01 212.03 17.03 o 6 4 0 544.67 546.45 28.98 o 7 4 0 99.71 88.13 9.54 o 8 4 0 379.87 422.20 27.32 o 9 4 0 250.72 245.05 21.71 o 1 5 0 893.01 945.06 19.32 o 2 5 0 245.31 237.06 10.10 o 3 5 0 188.34 188.52 12.14 o 4 5 0 106.11 91.17 9.01 o 5 5 0 383.54 383.22 35.51 o 6 5 0 126.15 124.03 12.16 o 7 5 0 749.42 723.75 68.83 o 8 5 0 1.25 -1.33 8.82 o 9 5 0 493.68 507.24 52.26 o 0 6 0 10515.57 10682.63 184.84 o 1 6 0 2896.22 2822.69 78.46 o 2 6 0 13771.99 14050.92 173.64 o 3 6 0 2076.66 2108.86 80.16 o 4 6 0 4300.38 4586.20 92.08 o 5 6 0 597.10 594.95 20.01 o 6 6 0 798.24 791.20 27.41 o 7 6 0 524.15 608.17 55.20 o 8 6 0 680.50 699.00 27.93 o 9 6 0 416.86 390.43 37.94 o 1 7 0 52.75 75.70 6.82 o 2 7 0 302.43 306.43 15.98 o 3 7 0 477.85 501.72 18.24 o 4 7 0 26.92 43.64 31.22 o 5 7 0 906.94 988.13 38.16 o 6 7 0 14.98 23.60 8.95 o 7 7 0 514.67 467.65 25.75 o 8 7 0 197.88 183.10 14.79 o 0 8 0 1263.00 1361.51 79.68 o 1 8 0 120.03 99.22 8.96 o 2 8 0 450.68 431.95 16.47 o 3 8 0 1274.61 1335.14 33.35 o 4 8 0 388.06 447.22 25.02 o 5 8 0 1218.43 1360.40 40.55 o 6 8 0 1227.70 1175.95 37.77 o 7 8 0 695.91 716.98 53.86 o 8 8 0 65.15 12.32 16.42 o 1 9 0 6.79 0.41 7.61 o 2 9 0 6.22 -0.38 14.25 o 3 9 0 49.18 35.01 10.30 o 4 9 0 4.13 -8.40 13.67 o 5 9 0 675.50 705.78 27.36 o 6 9 0 23.27 25.28 11.50 o 7 9 0 40.16 25.33 13.93 o 0 10 0 63.09 58.68 11.92 o 1 10 0 162.69 154.10 11.83 o 2 10 0 5.52 -5.35 15.33 o 3 10 0 144.13 167.21 35.52 o 4 10 0 22.47 18.08 10.78 o 5 10 0 44.29 15.24 13.94 o 6 10 0 227.26 261.33 37.47 o 7 10 0 133.70 145.31 23.09 o 1 11 0 51.94 46.97 8.72 o 2 11 0 180.66 168.24 13.29 o 3 11 0 180.87 147.98 19.91 o 4 11 0 64.96 74.97 20.96 o 5 11 0 31.64 32.40 14.02 o 6 11 0 142.90 179.01 24.12 o 0 12 0 1025.02 1020.19 50.29 o 1 12 0 1623.56 1657.25 65.98 o 2 12 0 932.37 956.24 28.90 o 3 12 0 143.66 127.68 14.47 o 4 12 0 362.22 369.46 28.27 o 1 13 0 182.80 145.20 18.55 o 2 13 0 49.66 26.87 9.34 o 3 13 0 289.58 262.70 27.08 o -10 1 1 5.56 -6.61 13.38 o -9 1 1 190.07 188.80 33.55 o -8 1 1 0.21 -11.74 11.74 o -7 1 1 670.07 638.78 28.66 o -6 1 1 5.85 11.56 7.39 o -5 1 1 38.78 39.80 9.87 o -4 1 1 1665.33 1853.10 249.63 o -3 1 1 727.33 685.38 14.99 o -2 1 1 14239.62 13004.10 192.30 o -1 1 1 1479.72 1395.81 23.09 o 1 1 1 7224.55 6932.63 101.87 o 2 1 1 1539.71 1553.41 26.41 o 3 1 1 1327.46 1383.87 25.54 o 4 1 1 740.99 695.70 105.25 o 5 1 1 9.71 18.62 7.23 o 6 1 1 710.70 780.61 31.99 o 7 1 1 116.38 108.83 22.42 o 8 1 1 10.94 -3.96 14.91 o 9 1 1 13.19 15.56 14.18 o 10 1 1 474.39 484.05 35.21 o -10 2 1 186.07 128.09 24.60 o -9 2 1 1434.11 1454.24 64.42 o -8 2 1 10.31 -5.54 8.77 o -7 2 1 1326.03 1419.54 61.10 o -6 2 1 2158.08 2139.52 45.69 o -5 2 1 4924.23 4896.27 218.52 o -4 2 1 1479.06 1442.46 39.93 o -3 2 1 10770.93 10610.75 173.39 o -2 2 1 1067.36 1005.80 37.32 o -1 2 1 18480.29 16264.01 335.00 o 0 2 1 11828.62 10396.99 139.15 o 1 2 1 338.54 369.25 10.41 o 2 2 1 5496.82 5240.55 90.87 o 3 2 1 2456.96 2307.86 41.29 o 4 2 1 378.30 335.77 16.61 o 5 2 1 4.19 5.88 7.68 o 6 2 1 467.25 493.11 31.33 o 7 2 1 542.87 544.92 32.18 o 8 2 1 591.58 606.57 30.65 o 9 2 1 1.40 18.70 14.98 o 10 2 1 94.12 69.32 37.96 o -10 3 1 0.40 4.31 21.11 o -9 3 1 1.12 -3.19 12.67 o -8 3 1 119.99 81.97 13.93 o -7 3 1 1041.19 958.24 32.43 o -6 3 1 1.09 2.82 4.17 o -5 3 1 657.79 727.24 31.31 o -4 3 1 460.48 463.58 35.38 o -3 3 1 332.14 339.16 21.75 o -2 3 1 1539.62 1467.97 26.39 o -1 3 1 67.92 63.62 6.24 o 0 3 1 10196.87 9273.45 112.44 o 1 3 1 522.87 499.03 20.68 o 2 3 1 1566.85 1499.74 25.41 o 3 3 1 4728.77 4752.63 78.82 o 4 3 1 4231.57 4198.81 78.28 o 5 3 1 3666.13 3606.75 85.89 o 6 3 1 5237.44 5425.88 91.89 o 7 3 1 1161.20 1209.42 62.19 o 8 3 1 1333.27 1417.03 48.41 o 9 3 1 898.41 1076.64 46.92 o 10 3 1 1138.22 1200.88 80.88 o -9 4 1 1073.75 1138.74 47.43 o -8 4 1 379.51 415.86 19.27 o -7 4 1 2700.72 2885.96 63.92 o -6 4 1 1228.64 1210.15 37.66 o -5 4 1 2449.74 2480.66 51.26 o -4 4 1 1080.53 987.55 28.93 o -3 4 1 4541.52 4698.12 77.85 o -2 4 1 3031.13 2944.48 57.00 o -1 4 1 2400.41 2151.21 79.50 o 0 4 1 2431.12 2272.46 46.28 o 1 4 1 2937.42 2806.28 62.47 o 2 4 1 7871.70 7564.37 104.01 o 3 4 1 674.73 566.73 50.94 o 4 4 1 7271.05 7529.99 152.33 o 5 4 1 112.61 145.21 14.35 o 6 4 1 683.85 656.13 21.75 o 7 4 1 392.71 381.54 17.74 o 8 4 1 31.96 20.40 27.93 o 9 4 1 0.10 4.41 13.03 o -9 5 1 1.20 11.40 27.54 o -8 5 1 2.02 3.84 8.60 o -7 5 1 4.74 18.69 7.85 o -6 5 1 192.84 165.51 15.67 o -5 5 1 109.82 93.27 14.56 o -4 5 1 1832.71 1817.68 44.97 o -3 5 1 32.18 21.13 5.30 o -2 5 1 500.94 432.65 11.36 o -1 5 1 49.88 40.50 10.11 o 0 5 1 581.77 537.96 21.83 o 1 5 1 2834.63 2956.22 98.58 o 2 5 1 1783.66 1739.38 31.10 o 3 5 1 528.10 471.18 26.84 o 4 5 1 503.44 489.04 16.51 o 5 5 1 2093.06 2119.04 41.69 o 6 5 1 14.19 13.36 8.34 o 7 5 1 981.46 1108.22 33.87 o 8 5 1 256.78 296.95 15.67 o 9 5 1 194.11 212.37 22.38 o -9 6 1 42.40 33.34 18.14 o -8 6 1 93.73 68.47 9.71 o -7 6 1 50.47 36.09 11.40 o -6 6 1 264.63 254.86 22.97 o -5 6 1 377.61 396.56 22.71 o -4 6 1 216.57 186.92 15.32 o -3 6 1 0.33 2.90 4.86 o -2 6 1 414.76 352.92 12.72 o -1 6 1 20.38 12.41 5.63 o 0 6 1 1067.52 1100.63 24.00 o 1 6 1 0.16 5.20 6.69 o 2 6 1 235.89 264.34 18.38 o 3 6 1 44.09 33.39 9.42 o 4 6 1 369.68 410.39 41.16 o 5 6 1 6.09 3.79 12.40 o 6 6 1 681.24 653.75 25.76 o 7 6 1 18.41 14.20 10.77 o 8 6 1 113.60 93.81 22.20 o 9 6 1 26.16 25.71 10.66 o -8 7 1 40.66 20.22 15.22 o -7 7 1 289.66 279.35 24.95 o -6 7 1 34.78 15.21 13.90 o -5 7 1 218.00 176.66 18.45 o -4 7 1 41.82 49.92 27.03 o -3 7 1 612.68 691.85 53.72 o -2 7 1 108.02 123.55 8.83 o -1 7 1 704.05 718.13 17.31 o 0 7 1 1779.78 1925.44 32.95 o 1 7 1 2.48 3.44 5.93 o 2 7 1 340.85 361.35 13.62 o 3 7 1 121.24 115.32 10.29 o 4 7 1 14.02 10.41 17.37 o 5 7 1 285.61 331.00 20.85 o 6 7 1 204.22 148.42 14.45 o 7 7 1 213.87 161.21 22.97 o 8 7 1 110.51 88.10 21.99 o -8 8 1 627.63 581.53 39.08 o -7 8 1 484.34 612.02 28.82 o -6 8 1 188.89 160.20 14.67 o -5 8 1 334.89 349.07 22.69 o -4 8 1 3.29 19.21 23.28 o -3 8 1 1665.40 1797.69 142.79 o -2 8 1 851.30 881.17 34.16 o -1 8 1 1492.81 1393.90 42.09 o 0 8 1 159.54 167.88 11.34 o 1 8 1 305.69 296.28 12.87 o 2 8 1 427.33 412.72 17.97 o 3 8 1 1532.58 1676.02 50.79 o 4 8 1 265.85 252.08 18.56 o 5 8 1 0.96 0.17 11.27 o 6 8 1 50.27 36.91 10.99 o 7 8 1 25.81 9.97 11.82 o 8 8 1 0.21 3.30 12.83 o -7 9 1 0.83 -4.60 15.17 o -6 9 1 8.66 9.32 12.04 o -5 9 1 139.74 109.53 13.59 o -4 9 1 5.28 -1.50 12.54 o -3 9 1 11.54 23.10 9.11 o -2 9 1 1318.54 1425.95 58.85 o -1 9 1 207.34 211.56 13.35 o 0 9 1 351.54 345.93 13.76 o 1 9 1 411.74 400.05 23.35 o 2 9 1 19.04 10.56 7.18 o 3 9 1 7.55 13.31 7.56 o 4 9 1 3133.58 3052.44 87.56 o 5 9 1 1074.95 1099.63 36.24 o 6 9 1 1171.84 1232.31 56.78 o 7 9 1 1105.65 1075.34 45.53 o -7 10 1 480.45 400.89 45.66 o -6 10 1 682.17 656.07 44.78 o -5 10 1 467.48 503.17 35.80 o -4 10 1 387.43 344.25 37.56 o -3 10 1 1340.63 1411.77 40.26 o -2 10 1 1314.39 1290.54 65.64 o -1 10 1 139.64 130.51 16.37 o 0 10 1 1266.69 1354.55 29.41 o 1 10 1 929.50 976.97 25.49 o 2 10 1 1251.44 1340.35 67.50 o 3 10 1 1708.73 1732.92 67.20 o 4 10 1 827.74 895.43 33.67 o 5 10 1 222.65 216.01 17.67 o 6 10 1 199.60 177.35 22.74 o 7 10 1 10.01 -15.81 29.72 o -6 11 1 3.91 -12.27 12.27 o -5 11 1 7.23 18.35 11.60 o -4 11 1 63.63 49.50 29.02 o -3 11 1 0.65 18.27 8.34 o -2 11 1 365.49 344.62 26.03 o -1 11 1 507.71 497.35 37.77 o 0 11 1 1122.17 1137.07 29.86 o 1 11 1 18.34 28.45 7.45 o 2 11 1 52.02 44.41 11.81 o 3 11 1 86.65 57.70 10.13 o 4 11 1 610.74 564.40 58.37 o 5 11 1 911.31 932.21 42.32 o 6 11 1 114.15 109.95 20.69 o -4 12 1 432.91 466.41 39.98 o -3 12 1 184.10 171.29 20.95 o -2 12 1 1170.21 1223.70 33.98 o -1 12 1 480.99 462.87 31.43 o 0 12 1 124.49 131.32 12.61 o 1 12 1 2.68 -1.23 6.76 o 2 12 1 42.83 39.76 14.98 o 3 12 1 76.80 90.64 12.54 o 4 12 1 102.11 97.97 24.50 o -3 13 1 15.33 5.06 13.93 o -2 13 1 32.86 9.89 10.35 o -1 13 1 15.91 0.19 9.09 o 0 13 1 0.17 9.42 8.75 o 1 13 1 332.51 271.76 18.16 o 2 13 1 101.26 98.06 13.48 o 3 13 1 4.66 27.56 13.72 o -10 0 2 738.78 666.10 81.12 o -9 0 2 401.74 442.94 47.44 o -8 0 2 1310.32 1332.08 72.22 o -7 0 2 125.31 72.79 17.41 o -6 0 2 3479.57 3790.10 198.01 o -5 0 2 678.02 701.46 91.00 o -3 0 2 6484.28 6088.52 115.02 o -2 0 2 5022.93 4898.87 107.88 o -1 0 2 12178.01 11461.62 399.13 o 1 0 2 915.54 901.67 31.23 o 2 0 2 10904.81 10408.43 220.33 o 3 0 2 2249.36 2168.17 45.28 o 4 0 2 665.84 760.40 28.77 o 5 0 2 72.93 50.63 25.28 o 6 0 2 1.22 -10.00 13.94 o 7 0 2 263.52 273.02 32.38 o 8 0 2 50.46 51.60 20.34 o 9 0 2 931.06 961.49 63.80 o 10 0 2 95.93 35.42 46.82 o -10 1 2 10.36 -11.73 16.18 o -9 1 2 63.37 68.20 22.57 o -8 1 2 33.58 6.45 21.32 o -7 1 2 637.23 646.06 39.99 o -6 1 2 1625.54 1667.44 55.38 o -5 1 2 245.34 206.16 14.87 o -4 1 2 2048.32 2268.71 142.46 o -3 1 2 1127.27 1011.73 24.12 o -2 1 2 15440.15 14039.84 191.18 o -1 1 2 12692.66 11775.33 150.87 o 0 1 2 10082.32 8750.52 311.21 o 1 1 2 28798.33 24399.27 341.29 o 2 1 2 1424.83 1600.32 31.66 o 3 1 2 5466.57 5054.04 74.43 o 4 1 2 2965.79 2738.81 55.37 o 5 1 2 2260.18 2073.72 36.47 o 6 1 2 1479.12 1429.83 36.28 o 7 1 2 1881.67 1963.32 50.90 o 8 1 2 245.24 204.90 17.72 o 9 1 2 1465.27 1601.28 51.33 o 10 1 2 756.62 737.44 46.63 o -10 2 2 151.25 172.34 30.31 o -9 2 2 394.20 403.32 28.28 o -8 2 2 485.75 520.85 29.94 o -7 2 2 656.34 695.61 30.72 o -6 2 2 117.66 132.50 17.22 o -5 2 2 153.48 99.48 11.92 o -4 2 2 507.30 447.00 14.07 o -3 2 2 4793.60 4527.79 73.68 o -2 2 2 2460.18 2373.53 37.97 o -1 2 2 17249.22 15554.02 341.01 o 0 2 2 169.48 227.87 6.64 o 1 2 2 3517.16 3434.76 49.11 o 2 2 2 600.31 633.16 19.85 o 3 2 2 136.55 122.85 16.38 o 4 2 2 47.08 58.55 5.78 o 5 2 2 11.93 31.84 7.83 o 6 2 2 645.87 613.57 27.97 o 7 2 2 408.01 435.49 19.80 o 8 2 2 126.74 133.66 28.23 o 9 2 2 71.52 54.22 17.06 o 10 2 2 1.25 -16.90 23.97 o -10 3 2 7.12 3.45 18.35 o -9 3 2 4.87 7.58 11.85 o -8 3 2 104.04 97.58 27.93 o -7 3 2 54.48 51.15 6.88 o -6 3 2 10.03 22.09 8.35 o -5 3 2 428.71 391.95 29.81 o -4 3 2 1503.07 1748.05 78.71 o -3 3 2 1340.07 1428.00 36.96 o -2 3 2 536.46 513.13 20.36 o -1 3 2 1158.57 1138.18 16.70 o 0 3 2 896.61 914.18 44.72 o 1 3 2 1519.35 1543.77 27.56 o 2 3 2 89.88 111.28 6.80 o 3 3 2 408.75 456.32 18.63 o 4 3 2 935.18 978.15 24.99 o 5 3 2 45.48 38.50 5.93 o 6 3 2 14.34 16.23 5.78 o 7 3 2 53.70 46.12 6.28 o 8 3 2 164.99 126.33 13.98 o 9 3 2 186.90 149.79 17.33 o 10 3 2 41.07 76.71 34.12 o -9 4 2 218.38 147.13 19.98 o -8 4 2 294.39 262.30 15.57 o -7 4 2 994.25 987.85 30.13 o -6 4 2 852.23 856.39 37.70 o -5 4 2 1135.24 1094.70 37.44 o -4 4 2 910.71 821.74 48.20 o -3 4 2 2.43 6.09 5.59 o -2 4 2 29.65 35.10 7.54 o -1 4 2 1246.08 1187.23 19.17 o 0 4 2 1086.22 1074.84 36.81 o 1 4 2 610.51 626.24 17.90 o 2 4 2 1217.36 1395.73 27.87 o 3 4 2 1051.32 1165.90 63.49 o 4 4 2 313.93 406.92 20.81 o 5 4 2 527.81 548.67 17.14 o 6 4 2 9.93 6.28 5.51 o 7 4 2 211.96 195.93 39.56 o 8 4 2 18.15 8.82 10.82 o 9 4 2 22.68 -11.25 17.72 o -9 5 2 343.22 321.87 32.93 o -8 5 2 0.82 8.29 14.87 o -7 5 2 1395.40 1482.78 39.51 o -6 5 2 578.74 590.67 22.11 o -5 5 2 1536.89 1510.05 46.44 o -4 5 2 589.95 529.10 19.25 o -3 5 2 1022.20 998.74 21.05 o -2 5 2 178.57 164.16 16.78 o -1 5 2 6878.02 6787.87 95.51 o 0 5 2 5816.24 5590.31 89.18 o 1 5 2 2534.70 2454.42 56.89 o 2 5 2 8347.03 8316.07 130.84 o 3 5 2 6128.62 6183.00 301.30 o 4 5 2 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