#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010670.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_2010670_Fobs loop_ _publ_author_name 'Chohan, Zahid' 'Howie, R. Alan' 'Wardell, James L.' 'Low, John Nicolson' _publ_section_title ; 4,5-Bis(ferrocenylmethylthio)-1,3-dithiol-2-one ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e46 _journal_volume 56 _journal_year 2000 _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 114.860 _cell_angle_gamma 90.000 _cell_length_a 11.9530 _cell_length_b 18.4330 _cell_length_c 11.9540 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.7506 _[local]_cod_data_source_file qb0159Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C25H22Fe2OS4 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 310.62 _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 4 0 0 1180.36 1061.08 40.83 o 6 0 0 110.01 75.56 15.42 o 8 0 0 1279.05 1291.92 65.39 o 10 0 0 39.26 65.19 46.94 o 12 0 0 10.05 56.65 37.77 o 14 0 0 90.84 -81.47 168.87 o 1 1 0 1416.45 801.14 71.10 o 2 1 0 15067.16 14480.19 304.17 o 3 1 0 1529.37 1458.42 33.88 o 4 1 0 1890.98 1854.17 65.88 o 5 1 0 2633.68 2579.31 66.51 o 6 1 0 4885.78 4889.90 121.80 o 7 1 0 1.25 -10.43 10.90 o 8 1 0 2849.24 3194.23 110.68 o 9 1 0 35.52 40.78 15.43 o 10 1 0 186.08 240.21 21.69 o 11 1 0 494.15 550.03 32.82 o 12 1 0 32.55 6.47 31.29 o 13 1 0 2.14 -43.70 149.99 o 14 1 0 16.56 -2.64 156.46 o 0 2 0 859.84 410.04 75.53 o 1 2 0 75.66 63.86 10.07 o 2 2 0 152.43 113.43 15.92 o 3 2 0 10435.71 10412.10 206.53 o 4 2 0 543.05 511.57 18.76 o 5 2 0 2264.15 2303.59 73.73 o 6 2 0 1896.41 1777.18 43.92 o 7 2 0 2766.50 2909.41 69.86 o 8 2 0 185.19 180.45 16.59 o 9 2 0 1731.96 1890.37 54.47 o 10 2 0 662.90 797.06 42.72 o 11 2 0 49.73 52.53 17.62 o 12 2 0 152.79 159.72 53.14 o 13 2 0 0.16 37.77 100.35 o 14 2 0 39.43 93.88 168.87 o 1 3 0 361.88 324.74 13.63 o 2 3 0 45.48 63.54 7.59 o 3 3 0 3927.41 4022.68 73.05 o 4 3 0 1576.55 1664.50 39.64 o 5 3 0 6230.11 6383.35 149.17 o 6 3 0 2048.11 2286.65 76.94 o 7 3 0 44.81 53.01 14.44 o 8 3 0 1558.01 1474.23 48.95 o 9 3 0 375.71 428.46 23.76 o 10 3 0 3.58 0.21 14.82 o 11 3 0 332.05 282.11 26.67 o 12 3 0 191.02 223.64 91.18 o 13 3 0 43.72 -100.35 138.12 o 14 3 0 195.11 -37.77 162.94 o 0 4 0 10.63 18.88 18.88 o 1 4 0 86.50 120.07 17.93 o 2 4 0 2026.26 2228.81 40.53 o 3 4 0 15867.43 14940.53 262.27 o 4 4 0 2970.61 3107.52 62.55 o 5 4 0 550.69 566.10 19.14 o 6 4 0 223.69 177.39 15.62 o 7 4 0 6965.20 7228.15 149.98 o 8 4 0 210.11 164.38 17.61 o 9 4 0 759.90 717.83 32.25 o 10 4 0 296.29 293.05 22.62 o 11 4 0 77.82 90.50 38.00 o 12 4 0 128.92 69.73 41.27 o 13 4 0 12.83 -25.36 100.89 o 1 5 0 1784.97 1467.80 53.60 o 2 5 0 1883.30 1924.38 52.87 o 3 5 0 2503.78 2414.45 56.35 o 4 5 0 16216.68 15844.57 298.54 o 5 5 0 6713.29 6819.49 141.11 o 6 5 0 2945.05 3048.49 72.08 o 7 5 0 10.70 28.13 19.21 o 8 5 0 2469.00 2712.59 74.37 o 9 5 0 143.94 106.63 23.50 o 10 5 0 47.93 38.50 17.23 o 11 5 0 16.31 23.87 22.39 o 12 5 0 0.95 53.33 29.72 o 13 5 0 0.31 -88.48 88.48 o 14 5 0 30.90 -126.25 126.25 o 0 6 0 26870.58 28575.76 1185.35 o 1 6 0 2589.11 2592.45 114.92 o 2 6 0 3299.90 3448.17 73.41 o 3 6 0 1794.34 1731.10 46.00 o 4 6 0 3444.64 3314.55 85.34 o 5 6 0 77.32 64.26 14.28 o 6 6 0 3121.64 3386.68 111.56 o 7 6 0 726.00 736.02 32.41 o 8 6 0 6.01 26.15 19.08 o 9 6 0 44.11 51.33 21.28 o 10 6 0 0.46 -13.72 23.98 o 11 6 0 89.79 63.65 31.88 o 12 6 0 0.46 -25.77 31.83 o 13 6 0 45.30 44.24 107.91 o 14 6 0 0.03 -31.83 120.86 o 1 7 0 164.64 217.04 24.34 o 2 7 0 393.77 378.39 33.30 o 3 7 0 18.86 6.45 14.68 o 4 7 0 511.78 495.64 48.02 o 5 7 0 1527.72 1492.97 56.99 o 6 7 0 576.34 497.97 28.11 o 7 7 0 200.13 253.74 26.51 o 8 7 0 167.59 195.64 25.25 o 9 7 0 189.31 138.83 31.50 o 10 7 0 6.08 -10.73 27.79 o 11 7 0 405.40 320.18 43.22 o 12 7 0 0.06 -21.77 50.99 o 13 7 0 1.00 57.19 89.56 o 0 8 0 183.52 215.27 44.24 o 1 8 0 2202.01 2395.24 83.46 o 2 8 0 217.29 155.17 18.77 o 3 8 0 4836.22 5158.24 136.75 o 4 8 0 7959.22 8231.59 212.96 o 5 8 0 268.70 292.35 24.87 o 6 8 0 5830.94 6049.67 174.14 o 7 8 0 728.36 679.11 43.49 o 8 8 0 1297.42 1393.99 68.61 o 9 8 0 18.22 0.49 20.40 o 10 8 0 775.71 829.23 107.32 o 11 8 0 17.82 97.75 47.79 o 12 8 0 4.09 -19.10 42.29 o 13 8 0 0.40 -44.78 102.51 o 1 9 0 1469.84 1412.10 104.67 o 2 9 0 1086.65 1047.55 65.26 o 3 9 0 686.98 635.67 31.75 o 4 9 0 1891.40 2035.52 74.37 o 5 9 0 7.67 41.23 48.14 o 6 9 0 609.63 600.11 36.78 o 7 9 0 185.15 190.58 28.74 o 8 9 0 152.32 159.94 28.41 o 9 9 0 0.34 -5.58 27.93 o 10 9 0 50.59 31.86 27.51 o 11 9 0 165.11 170.98 42.28 o 12 9 0 210.91 347.58 90.20 o 13 9 0 8.20 19.42 90.10 o 0 10 0 17629.26 18325.73 655.53 o 1 10 0 5549.48 5524.77 361.76 o 2 10 0 4209.11 4714.79 139.73 o 3 10 0 5373.18 5682.30 141.05 o 4 10 0 1871.45 2083.36 67.65 o 5 10 0 3.38 -24.71 25.51 o 6 10 0 224.39 171.28 31.26 o 7 10 0 266.60 309.16 40.57 o 8 10 0 68.92 47.14 23.24 o 9 10 0 444.49 411.91 61.86 o 10 10 0 44.55 54.29 30.50 o 11 10 0 189.58 232.15 47.12 o 12 10 0 55.97 -57.73 134.88 o 13 10 0 58.59 -109.52 147.83 o 1 11 0 2341.52 2185.02 78.15 o 2 11 0 476.72 380.56 34.05 o 3 11 0 67.44 109.12 25.39 o 4 11 0 2243.16 2354.59 74.62 o 5 11 0 267.48 293.14 58.00 o 6 11 0 647.98 691.76 50.02 o 7 11 0 17.00 36.27 30.26 o 8 11 0 1219.05 1100.90 67.81 o 9 11 0 55.08 42.65 40.06 o 10 11 0 273.19 204.00 36.38 o 11 11 0 15.07 -17.98 41.47 o 12 11 0 80.24 6.41 53.97 o 0 12 0 5042.24 5381.29 311.85 o 1 12 0 4622.89 4778.77 149.71 o 2 12 0 1498.46 1415.74 98.17 o 3 12 0 1582.34 1636.20 55.48 o 4 12 0 524.80 483.91 44.00 o 5 12 0 34.07 12.04 29.53 o 6 12 0 700.05 639.13 52.94 o 7 12 0 179.40 129.91 56.49 o 8 12 0 4.39 9.07 44.08 o 9 12 0 0.67 24.28 82.28 o 10 12 0 105.49 111.16 47.95 o 11 12 0 143.40 136.38 50.29 o 12 12 0 9.98 132.19 82.01 o 1 13 0 4.16 -12.18 35.58 o 2 13 0 2515.93 2521.55 94.91 o 3 13 0 241.02 233.07 31.15 o 4 13 0 8.80 11.81 20.74 o 5 13 0 292.65 301.79 39.72 o 6 13 0 757.55 820.60 59.27 o 7 13 0 80.43 104.47 39.29 o 8 13 0 10.33 12.59 43.18 o 9 13 0 132.89 131.43 48.63 o 10 13 0 44.13 63.39 52.82 o 11 13 0 57.54 50.56 51.05 o 12 13 0 60.77 56.65 100.89 o 0 14 0 107.33 100.89 76.07 o 1 14 0 72.29 73.25 38.05 o 2 14 0 6.85 35.05 36.06 o 3 14 0 0.11 -24.87 24.87 o 4 14 0 372.37 342.20 36.83 o 5 14 0 13.26 0.33 43.00 o 6 14 0 516.28 487.30 50.55 o 7 14 0 346.00 468.43 71.50 o 8 14 0 424.06 437.94 63.93 o 9 14 0 19.06 -53.58 62.86 o 10 14 0 324.33 281.99 77.69 o 11 14 0 26.94 0.00 88.21 o 1 15 0 675.91 689.16 64.50 o 2 15 0 9.47 4.30 41.34 o 3 15 0 114.40 60.21 32.24 o 4 15 0 403.27 381.07 38.11 o 5 15 0 71.25 -26.13 48.78 o 6 15 0 1.09 -20.94 46.76 o 7 15 0 46.56 47.69 56.29 o 8 15 0 4.79 43.53 59.63 o 9 15 0 6.60 69.36 68.24 o 10 15 0 4.05 -69.02 69.02 o 11 15 0 24.45 -69.06 113.30 o 0 16 0 1096.98 981.15 92.80 o 1 16 0 56.18 90.93 61.99 o 2 16 0 451.41 400.69 57.96 o 3 16 0 9.84 18.90 26.23 o 4 16 0 1051.82 1061.46 92.28 o 5 16 0 194.54 208.65 55.94 o 6 16 0 0.34 46.61 60.45 o 7 16 0 260.20 243.29 90.91 o 8 16 0 1.14 0.00 73.92 o 9 16 0 194.03 187.75 114.11 o 10 16 0 34.59 84.14 61.80 o 1 17 0 602.58 622.94 121.41 o 2 17 0 232.59 178.90 50.61 o 3 17 0 263.17 207.33 35.59 o 4 17 0 467.35 343.40 40.76 o 5 17 0 307.69 291.48 79.05 o 6 17 0 463.21 406.39 75.02 o 7 17 0 239.19 294.21 81.09 o 8 17 0 40.89 -18.63 60.91 o 9 17 0 1.39 55.88 71.70 o 10 17 0 8.95 -53.73 88.28 o 0 18 0 947.61 1450.80 239.01 o 1 18 0 697.68 859.12 82.31 o 2 18 0 240.61 200.56 40.91 o 3 18 0 379.33 360.54 99.80 o 4 18 0 92.72 166.57 43.91 o 5 18 0 325.91 235.90 86.69 o 6 18 0 178.89 188.43 72.28 o 7 18 0 166.40 184.75 72.29 o 8 18 0 158.84 80.00 80.19 o 9 18 0 0.14 -60.97 85.79 o 1 19 0 12.16 47.02 81.75 o 2 19 0 231.57 210.03 48.33 o 3 19 0 129.08 76.61 45.46 o 4 19 0 33.60 29.64 86.69 o 5 19 0 7.96 52.92 83.36 o 6 19 0 15.35 69.62 90.91 o 7 19 0 11.12 -56.42 73.99 o 8 19 0 17.88 25.41 83.36 o 9 19 0 41.98 -76.99 76.99 o 0 20 0 226.69 -6.47 112.22 o 1 20 0 9.84 -33.31 74.74 o 2 20 0 422.57 580.22 94.60 o 3 20 0 27.40 -77.20 77.20 o 4 20 0 26.25 71.55 79.16 o 5 20 0 6.94 46.45 74.57 o 6 20 0 0.93 56.64 78.20 o 7 20 0 116.85 85.08 78.78 o 8 20 0 0.26 -86.91 86.91 o 1 21 0 11.10 -9.84 130.84 o 2 21 0 39.98 -43.04 81.40 o 3 21 0 41.63 -1.35 130.30 o 4 21 0 207.72 179.61 122.47 o 5 21 0 94.23 117.63 131.38 o 6 21 0 2.00 206.64 133.80 o 7 21 0 0.07 -72.24 101.62 o 0 22 0 519.11 310.77 111.68 o 1 22 0 213.50 325.64 101.92 o 2 22 0 390.51 294.81 109.50 o 3 22 0 39.89 -20.95 79.82 o 4 22 0 133.55 72.50 104.05 o 5 22 0 49.97 -72.84 121.39 o 6 22 0 0.16 58.45 84.94 o 1 23 0 6.40 -14.29 95.98 o 2 23 0 18.57 -85.21 85.21 o 3 23 0 34.14 148.39 95.53 o 4 23 0 39.07 -70.91 102.24 o 5 23 0 5.55 43.92 97.66 o 0 24 0 12.62 5.93 154.31 o 1 24 0 41.39 111.36 113.57 o 2 24 0 3.89 134.88 214.19 o 3 24 0 5.88 -109.39 109.39 o -13 0 1 15.67 -37.77 50.18 o -11 0 1 1404.42 1494.46 222.83 o -9 0 1 78.12 47.49 50.45 o -7 0 1 1580.78 1875.73 84.85 o -5 0 1 1116.41 881.32 41.77 o -3 0 1 1062.30 993.61 39.64 o -1 0 1 5.08 -3.24 4.58 o 1 0 1 3716.43 3967.18 172.11 o 3 0 1 12.00 6.47 6.47 o 5 0 1 1.85 31.29 12.41 o 7 0 1 8569.21 9114.19 273.54 o 9 0 1 1794.44 1752.94 101.43 o 11 0 1 792.87 707.64 88.21 o 13 0 1 622.00 537.91 175.35 o -13 1 1 136.90 48.62 42.00 o -12 1 1 31.74 15.63 29.05 o -11 1 1 186.14 175.69 21.82 o -10 1 1 180.74 140.84 20.98 o -9 1 1 6.24 -9.95 14.76 o -8 1 1 4995.73 5229.60 166.89 o -7 1 1 124.59 166.18 17.30 o -6 1 1 5252.26 5177.54 123.63 o -5 1 1 2858.92 3043.78 76.84 o -4 1 1 18232.60 17730.26 354.12 o -3 1 1 731.99 793.15 28.42 o -2 1 1 7975.28 7395.46 160.17 o -1 1 1 2049.42 1683.16 194.61 o 0 1 1 8.55 9.53 2.56 o 1 1 1 6700.40 5852.93 103.89 o 2 1 1 8074.20 7893.02 224.72 o 3 1 1 5819.09 5399.31 116.08 o 4 1 1 2468.18 2581.47 57.07 o 5 1 1 6894.35 6690.46 144.61 o 6 1 1 1233.44 1269.53 32.42 o 7 1 1 217.53 208.29 15.42 o 8 1 1 2350.27 2528.15 72.73 o 9 1 1 162.40 178.98 15.35 o 10 1 1 80.64 56.68 16.28 o 11 1 1 81.54 58.18 23.74 o 12 1 1 10.85 34.19 87.92 o 13 1 1 0.17 73.40 98.29 o -14 2 1 0.16 194.23 187.76 o -13 2 1 81.44 66.36 59.89 o -12 2 1 218.66 185.01 29.86 o -11 2 1 12.25 6.57 18.96 o -10 2 1 33.91 55.73 16.52 o -9 2 1 316.61 317.70 26.26 o -8 2 1 965.59 898.76 36.39 o -7 2 1 13.76 27.20 12.88 o -6 2 1 11.93 6.67 15.65 o -5 2 1 134.70 113.09 13.42 o -4 2 1 4495.90 4324.34 100.70 o -3 2 1 887.02 892.68 25.27 o -2 2 1 9325.90 8955.82 190.16 o -1 2 1 14630.13 14915.35 321.13 o 0 2 1 3293.06 3363.95 70.94 o 1 2 1 47720.66 43157.61 709.56 o 2 2 1 609.86 529.20 58.99 o 3 2 1 18548.42 17790.16 371.59 o 4 2 1 10803.40 10376.13 426.99 o 5 2 1 1698.74 1656.01 41.68 o 6 2 1 2288.77 2281.10 60.09 o 7 2 1 1163.98 1113.63 36.16 o 8 2 1 304.85 254.48 15.80 o 9 2 1 8.18 8.00 12.22 o 10 2 1 626.88 620.76 25.73 o 11 2 1 73.56 62.59 81.47 o 12 2 1 34.75 -18.88 138.12 o 13 2 1 34.01 97.99 90.71 o -14 3 1 3.43 351.24 157.00 o -13 3 1 76.26 133.09 87.94 o -12 3 1 8.41 48.06 32.16 o -11 3 1 118.58 96.91 19.89 o -10 3 1 0.13 -5.87 21.62 o -9 3 1 181.44 197.23 20.68 o -8 3 1 252.56 250.02 20.14 o -7 3 1 5597.97 5849.23 146.51 o -6 3 1 10.64 -12.42 12.42 o -5 3 1 10084.86 9877.62 211.79 o -4 3 1 1087.36 1091.04 34.81 o -3 3 1 1038.48 762.63 25.23 o -2 3 1 12955.20 13319.01 270.49 o -1 3 1 96482.61 83580.13 1623.89 o 0 3 1 4061.41 4061.90 79.89 o 1 3 1 20680.41 20721.99 422.61 o 2 3 1 543.43 479.56 24.13 o 3 3 1 1051.09 1177.37 30.70 o 4 3 1 2.84 26.28 7.79 o 5 3 1 144.17 139.10 12.35 o 6 3 1 1433.01 1508.16 45.43 o 7 3 1 4682.45 4888.63 124.64 o 8 3 1 20.95 8.73 11.91 o 9 3 1 95.40 97.89 13.46 o 10 3 1 28.99 12.76 12.77 o 11 3 1 10.13 17.93 35.12 o 12 3 1 48.14 157.54 113.30 o 13 3 1 0.33 -37.77 175.89 o -14 4 1 12.85 -44.24 132.19 o -13 4 1 2.06 -37.77 82.01 o -12 4 1 166.95 129.83 30.38 o -11 4 1 79.31 87.82 23.02 o -10 4 1 11.23 42.67 24.25 o -9 4 1 2268.83 2554.49 82.12 o -8 4 1 260.19 243.08 30.14 o -7 4 1 6749.22 7002.14 174.53 o -6 4 1 1517.75 1452.89 52.80 o -5 4 1 121.00 141.20 18.61 o -4 4 1 357.93 261.36 17.50 o -3 4 1 4972.78 4779.04 100.15 o -2 4 1 198.94 182.17 9.60 o -1 4 1 59923.89 56564.81 1117.02 o 0 4 1 9211.19 9311.29 221.45 o 1 4 1 32960.92 31963.41 686.66 o 2 4 1 1344.71 1196.36 36.22 o 3 4 1 236.33 224.50 17.69 o 4 4 1 1829.21 1902.27 44.64 o 5 4 1 165.99 165.98 18.36 o 6 4 1 1647.20 1767.03 52.65 o 7 4 1 94.28 71.37 13.99 o 8 4 1 155.83 191.30 30.85 o 9 4 1 18.93 -6.13 12.74 o 10 4 1 1395.63 1299.60 77.45 o 11 4 1 28.46 19.03 66.63 o 12 4 1 12.09 -94.96 94.96 o 13 4 1 61.92 44.24 151.61 o -14 5 1 0.11 -12.41 113.84 o -13 5 1 165.41 246.57 100.89 o -12 5 1 4.78 51.72 53.95 o -11 5 1 504.06 577.49 39.78 o -10 5 1 302.55 333.63 27.33 o -9 5 1 132.12 151.30 23.28 o -8 5 1 218.62 190.19 23.28 o -7 5 1 47.33 62.18 17.64 o -6 5 1 75.70 63.95 13.77 o -5 5 1 165.41 162.29 18.04 o -4 5 1 3551.42 3907.04 76.79 o -3 5 1 1250.63 1201.36 32.55 o -2 5 1 611.00 652.05 18.52 o -1 5 1 3983.91 4069.36 99.16 o 0 5 1 2763.03 2999.07 84.62 o 1 5 1 6498.07 6433.08 182.51 o 2 5 1 3836.33 4007.10 157.00 o 3 5 1 6264.10 6640.43 137.86 o 4 5 1 296.23 311.92 19.55 o 5 5 1 10430.13 10270.17 245.77 o 6 5 1 0.08 -3.56 11.08 o 7 5 1 128.44 127.38 16.09 o 8 5 1 451.94 489.83 27.94 o 9 5 1 126.32 103.20 21.27 o 10 5 1 5.03 -15.08 21.25 o 11 5 1 87.09 50.78 21.10 o 12 5 1 0.42 -12.95 89.02 o 13 5 1 2.55 25.36 126.79 o -14 6 1 11.12 -114.38 114.38 o -13 6 1 77.17 126.79 152.15 o -12 6 1 2.10 -34.58 35.53 o -11 6 1 63.98 99.19 27.20 o -10 6 1 136.66 139.71 25.63 o -9 6 1 278.99 247.82 28.83 o -8 6 1 76.73 45.90 18.93 o -7 6 1 513.60 577.72 26.10 o -6 6 1 32.89 54.19 16.60 o -5 6 1 2527.35 2465.05 54.78 o -4 6 1 6365.49 6707.43 135.94 o -3 6 1 436.08 430.40 34.50 o -2 6 1 1512.31 1705.04 47.82 o -1 6 1 560.15 508.95 27.86 o 0 6 1 4925.02 4855.63 128.81 o 1 6 1 389.46 414.34 26.89 o 2 6 1 256.78 246.59 19.34 o 3 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