#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:02:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180947 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/27/2202703.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_2202703_Fobs loop_ _publ_author_name 'Song, Qing-Bao' 'Li, Yi-Zhi' 'Liang, Yong-Min' 'Ma, Yong-Xiang' _publ_section_title ; (2RS,5SR)-2,5-Diferrocenyl-1,6-dibenzoyl-3,4-dithiahexane ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m861 _journal_page_last m863 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.010 _cell_angle_beta 93.900 _cell_angle_gamma 99.560 _cell_length_a 11.4920 _cell_length_b 11.8060 _cell_length_c 12.5110 _exptl_crystal_F_000 724.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file lh6103Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'LH6103 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.29 _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' 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 1 0 0 323.29 325.74 1.73 o 2 0 0 23157.20 23418.83 15.12 o 3 0 0 5000.86 4722.78 6.77 o 4 0 0 551.13 542.40 2.23 o 5 0 0 44.22 57.03 0.72 o 6 0 0 13.01 10.51 0.29 o 7 0 0 250.95 252.73 1.51 o 8 0 0 162.03 157.62 1.15 o 9 0 0 823.76 811.33 2.74 o 10 0 0 139.48 129.03 1.08 o 11 0 0 28.12 28.23 0.43 o 12 0 0 105.68 110.02 1.01 o 13 0 0 1.68 3.96 0.14 o 14 0 0 80.26 81.51 0.86 o -14 1 0 4.04 3.67 0.14 o -13 1 0 36.95 43.27 0.58 o -12 1 0 190.89 185.26 1.30 o -11 1 0 603.06 592.88 2.38 o -10 1 0 382.76 344.25 1.80 o -9 1 0 6.56 10.73 0.29 o -8 1 0 132.31 158.98 1.15 o -7 1 0 1680.09 1556.28 3.82 o -6 1 0 62.36 81.36 0.79 o -5 1 0 210.64 227.24 1.44 o -4 1 0 1561.64 1405.15 3.67 o -3 1 0 90.67 111.03 1.01 o -2 1 0 17271.28 17607.72 13.10 o -1 1 0 10.99 13.61 0.29 o 0 1 0 35.51 39.96 0.58 o 1 1 0 88.41 91.59 0.86 o 2 1 0 37747.02 37200.00 19.08 o 3 1 0 640.23 684.82 2.52 o 4 1 0 2130.99 2060.67 4.46 o 5 1 0 3293.18 3179.67 5.54 o 6 1 0 1.85 1.80 0.07 o 7 1 0 1691.86 1490.33 3.74 o 8 1 0 1045.46 998.62 3.10 o 9 1 0 480.03 434.97 2.02 o 10 1 0 6.46 14.04 0.29 o 11 1 0 0.08 0.43 0.72 o 12 1 0 61.84 77.55 0.79 o 13 1 0 4.87 4.03 0.14 o 14 1 0 63.27 58.18 0.72 o -14 2 0 0.67 1.01 0.07 o -13 2 0 0.24 3.24 0.14 o -12 2 0 160.06 142.85 1.15 o -11 2 0 128.45 124.35 1.01 o -10 2 0 6.17 9.50 0.22 o -9 2 0 2489.05 2281.21 4.68 o -8 2 0 1291.12 1220.53 3.38 o -7 2 0 51.24 79.06 0.79 o -6 2 0 2366.17 2282.44 4.68 o -5 2 0 5244.02 5248.11 7.13 o -4 2 0 118.46 127.37 1.01 o -3 2 0 950.57 994.15 3.02 o -2 2 0 2882.37 2826.93 5.18 o -1 2 0 2860.37 2759.03 5.11 o 0 2 0 55.13 59.83 0.72 o 1 2 0 726.16 686.91 2.52 o 2 2 0 712.09 863.03 2.88 o 3 2 0 167.52 174.39 1.22 o 4 2 0 818.40 871.53 2.88 o 5 2 0 530.44 454.63 2.02 o 6 2 0 544.62 616.06 2.38 o 7 2 0 805.44 864.98 2.88 o 8 2 0 9.55 20.45 0.36 o 9 2 0 1338.72 1248.11 3.46 o 10 2 0 33.55 41.76 0.58 o 11 2 0 539.59 516.70 2.16 o 12 2 0 3.23 5.18 0.14 o 13 2 0 0.29 0.94 0.07 o -14 3 0 9.77 10.94 0.29 o -13 3 0 80.29 86.91 0.86 o -12 3 0 79.62 71.14 0.79 o -11 3 0 75.57 79.56 0.79 o -10 3 0 20.31 21.82 0.36 o -9 3 0 24.93 33.55 0.50 o -8 3 0 43.48 44.50 0.58 o -7 3 0 2595.23 2507.52 4.90 o -6 3 0 891.68 832.72 2.81 o -5 3 0 292.33 266.70 1.51 o -4 3 0 3519.21 3422.11 5.76 o -3 3 0 8057.82 8360.82 9.00 o -2 3 0 3461.62 3657.34 5.90 o -1 3 0 1865.19 1804.84 4.18 o 0 3 0 15.24 13.54 0.29 o 1 3 0 1884.40 1742.56 4.10 o 2 3 0 80.52 101.88 0.94 o 3 3 0 1921.67 1981.10 4.32 o 4 3 0 32.72 55.08 0.65 o 5 3 0 423.09 431.37 2.02 o 6 3 0 21.68 15.34 0.29 o 7 3 0 389.41 369.67 1.87 o 8 3 0 58.04 59.47 0.72 o 9 3 0 558.47 529.23 2.23 o 10 3 0 4.99 6.62 0.22 o 11 3 0 328.19 332.94 1.73 o 12 3 0 16.70 13.18 0.29 o 13 3 0 130.82 123.70 1.01 o -14 4 0 199.53 179.36 1.30 o -13 4 0 49.28 47.88 0.65 o -12 4 0 53.47 61.99 0.72 o -11 4 0 149.31 145.16 1.15 o -10 4 0 7.24 7.99 0.22 o -9 4 0 239.31 235.38 1.44 o -8 4 0 755.94 716.79 2.59 o -7 4 0 209.36 202.76 1.37 o -6 4 0 673.89 659.55 2.45 o -5 4 0 592.02 659.91 2.45 o -4 4 0 17.63 11.16 0.29 o -3 4 0 3.86 7.42 0.22 o -2 4 0 1309.79 1318.45 3.53 o -1 4 0 1597.36 1654.28 3.96 o 0 4 0 1554.25 1715.55 4.03 o 1 4 0 1606.88 1569.24 3.89 o 2 4 0 103.95 113.19 1.01 o 3 4 0 1803.62 1783.53 4.10 o 4 4 0 361.00 377.80 1.87 o 5 4 0 2683.23 2609.76 4.97 o 6 4 0 1525.47 1440.00 3.67 o 7 4 0 103.73 86.12 0.86 o 8 4 0 1.25 3.53 0.14 o 9 4 0 140.83 147.82 1.15 o 10 4 0 27.94 50.69 0.65 o 11 4 0 2.70 5.11 0.14 o 12 4 0 47.55 37.80 0.58 o -14 5 0 5.59 3.74 0.14 o -13 5 0 11.78 19.15 0.36 o -12 5 0 343.85 296.37 1.66 o -11 5 0 408.00 407.18 1.94 o -10 5 0 249.89 235.38 1.44 o -9 5 0 1503.56 1429.63 3.67 o -8 5 0 355.93 349.22 1.80 o -7 5 0 77.21 76.97 0.79 o -6 5 0 5710.94 5466.64 7.27 o -5 5 0 306.67 343.67 1.80 o -4 5 0 590.41 631.47 2.45 o -3 5 0 796.01 825.02 2.81 o -2 5 0 255.05 288.01 1.58 o -1 5 0 130.84 151.06 1.15 o 0 5 0 1654.46 1655.93 3.96 o 1 5 0 322.23 330.64 1.73 o 2 5 0 510.42 545.71 2.23 o 3 5 0 5436.63 5188.06 7.06 o 4 5 0 5.07 7.13 0.22 o 5 5 0 1571.41 1598.40 3.89 o 6 5 0 599.83 551.91 2.23 o 7 5 0 102.78 87.20 0.86 o 8 5 0 2455.52 2241.83 4.61 o 9 5 0 1.40 4.25 0.14 o 10 5 0 54.63 63.65 0.72 o 11 5 0 0.01 0.72 0.07 o 12 5 0 0.77 0.94 0.07 o -14 6 0 11.93 12.38 0.29 o -13 6 0 59.82 48.10 0.65 o -12 6 0 3.79 3.82 0.14 o -11 6 0 3.04 4.97 0.14 o -10 6 0 22.74 25.49 0.43 o -9 6 0 10.26 16.56 0.36 o -8 6 0 417.61 407.04 1.94 o -7 6 0 1257.51 1269.64 3.46 o -6 6 0 92.33 82.52 0.79 o -5 6 0 2200.95 2065.27 4.46 o -4 6 0 7258.42 7076.86 8.28 o -3 6 0 414.12 412.36 1.94 o -2 6 0 3300.96 3312.37 5.62 o -1 6 0 34.79 43.42 0.58 o 0 6 0 416.88 416.54 1.94 o 1 6 0 205.51 214.57 1.37 o 2 6 0 370.82 370.75 1.87 o 3 6 0 921.24 888.95 2.88 o 4 6 0 69.46 73.30 0.79 o 5 6 0 499.15 471.91 2.09 o 6 6 0 200.93 182.82 1.30 o 7 6 0 333.98 307.60 1.66 o 8 6 0 219.73 232.50 1.44 o 9 6 0 43.23 51.91 0.65 o 10 6 0 293.58 257.77 1.51 o 11 6 0 2.80 3.67 0.14 o -13 7 0 2.46 4.25 0.14 o -12 7 0 0.20 0.94 0.07 o -11 7 0 164.73 163.09 1.22 o -10 7 0 256.06 238.33 1.44 o -9 7 0 16.24 13.82 0.29 o -8 7 0 0.20 1.87 0.07 o -7 7 0 12.01 15.91 0.29 o -6 7 0 158.40 180.22 1.30 o -5 7 0 654.69 616.35 2.38 o -4 7 0 424.00 459.38 2.02 o -3 7 0 1517.57 1397.95 3.67 o -2 7 0 1484.93 1447.41 3.67 o -1 7 0 2039.62 1958.06 4.32 o 0 7 0 1736.11 1754.00 4.10 o 1 7 0 285.54 267.06 1.51 o 2 7 0 83.79 90.94 0.86 o 3 7 0 1779.89 1628.43 3.96 o 4 7 0 354.10 329.63 1.73 o 5 7 0 31.47 38.31 0.58 o 6 7 0 0.24 1.37 0.07 o 7 7 0 0.60 1.08 0.07 o 8 7 0 264.56 242.94 1.51 o 9 7 0 5.14 6.84 0.22 o 10 7 0 2.79 8.64 0.22 o 11 7 0 50.48 48.96 0.65 o -13 8 0 308.65 299.53 1.66 o -12 8 0 19.49 21.39 0.43 o -11 8 0 113.85 104.55 0.94 o -10 8 0 34.01 42.99 0.58 o -9 8 0 347.74 343.89 1.80 o -8 8 0 338.40 333.95 1.73 o -7 8 0 31.94 34.27 0.50 o -6 8 0 1.35 3.24 0.14 o -5 8 0 8.90 8.86 0.22 o -4 8 0 372.57 377.59 1.87 o -3 8 0 93.87 98.86 0.94 o -2 8 0 26.59 28.59 0.43 o -1 8 0 601.12 558.46 2.30 o 0 8 0 1905.51 1866.47 4.25 o 1 8 0 763.16 698.00 2.59 o 2 8 0 98.47 127.37 1.08 o 3 8 0 78.01 74.60 0.79 o 4 8 0 22.54 28.23 0.43 o 5 8 0 406.95 367.22 1.80 o 6 8 0 41.83 46.51 0.58 o 7 8 0 204.47 184.76 1.30 o 8 8 0 0.87 1.30 0.07 o 9 8 0 2.20 3.10 0.14 o 10 8 0 95.49 93.32 0.86 o -12 9 0 8.50 10.08 0.22 o -11 9 0 531.58 478.61 2.09 o -10 9 0 5.32 12.67 0.29 o -9 9 0 80.69 82.01 0.86 o -8 9 0 384.67 347.34 1.80 o -7 9 0 112.51 112.40 1.01 o -6 9 0 289.96 285.78 1.58 o -5 9 0 3.33 4.97 0.14 o -4 9 0 80.57 101.16 0.94 o -3 9 0 0.79 0.72 0.07 o -2 9 0 162.36 173.53 1.22 o -1 9 0 135.58 148.18 1.15 o 0 9 0 1.26 1.58 0.07 o 1 9 0 181.38 159.56 1.22 o 2 9 0 477.66 480.12 2.09 o 3 9 0 437.11 412.29 1.94 o 4 9 0 38.73 43.56 0.58 o 5 9 0 11.53 14.98 0.29 o 6 9 0 105.94 105.85 0.94 o 7 9 0 74.26 76.25 0.79 o 8 9 0 8.37 10.51 0.29 o 9 9 0 41.20 44.35 0.58 o -12 10 0 0.19 0.43 0.72 o -11 10 0 0.07 0.36 0.72 o -10 10 0 12.97 12.96 0.29 o -9 10 0 353.27 312.06 1.73 o -8 10 0 118.76 123.63 1.01 o -7 10 0 12.62 15.26 0.29 o -6 10 0 1108.56 980.33 3.02 o -5 10 0 6.97 13.75 0.29 o -4 10 0 687.28 670.14 2.52 o -3 10 0 142.93 140.55 1.08 o -2 10 0 146.27 159.06 1.15 o -1 10 0 246.07 234.95 1.44 o 0 10 0 203.21 183.10 1.30 o 1 10 0 0.61 3.53 0.14 o 2 10 0 274.39 259.43 1.51 o 3 10 0 0.90 4.10 0.14 o 4 10 0 15.01 18.36 0.36 o 5 10 0 242.24 224.15 1.44 o 6 10 0 0.11 0.72 0.07 o 7 10 0 1.53 2.02 0.07 o 8 10 0 73.75 62.43 0.72 o -11 11 0 1.37 3.89 0.14 o -10 11 0 22.01 32.62 0.50 o -9 11 0 0.00 0.58 0.72 o -8 11 0 226.49 203.63 1.37 o -7 11 0 13.24 17.50 0.36 o -6 11 0 56.32 55.01 0.65 o -5 11 0 92.98 97.92 0.94 o -4 11 0 354.74 341.44 1.80 o -3 11 0 0.24 1.73 0.07 o -2 11 0 789.61 754.81 2.66 o -1 11 0 86.46 87.56 0.86 o 0 11 0 15.51 21.75 0.43 o 1 11 0 601.22 546.29 2.23 o 2 11 0 78.48 74.60 0.79 o 3 11 0 30.49 38.38 0.58 o 4 11 0 130.69 115.49 1.01 o 5 11 0 24.73 26.79 0.43 o 6 11 0 0.17 0.65 0.72 o -10 12 0 3.83 5.69 0.14 o -9 12 0 137.98 126.58 1.08 o -8 12 0 72.75 66.46 0.72 o -7 12 0 318.32 278.58 1.58 o -6 12 0 59.29 61.06 0.72 o -5 12 0 29.55 29.38 0.50 o -4 12 0 123.11 126.22 1.08 o -3 12 0 11.16 17.35 0.36 o -2 12 0 104.94 102.24 0.94 o -1 12 0 210.23 188.14 1.30 o 0 12 0 212.34 207.73 1.37 o 1 12 0 17.73 21.53 0.36 o 2 12 0 50.79 49.54 0.65 o 3 12 0 289.25 261.08 1.51 o 4 12 0 4.49 4.61 0.14 o 5 12 0 17.68 22.61 0.43 o -8 13 0 111.92 112.11 1.01 o -7 13 0 13.29 13.46 0.29 o -6 13 0 99.78 92.67 0.86 o -5 13 0 224.13 199.45 1.30 o -4 13 0 13.26 16.42 0.36 o -3 13 0 7.50 9.22 0.22 o -2 13 0 9.29 13.18 0.29 o -1 13 0 24.67 26.57 0.43 o 0 13 0 45.90 41.04 0.58 o 1 13 0 38.87 38.88 0.58 o 2 13 0 4.28 5.26 0.14 o 3 13 0 16.35 18.50 0.36 o -5 14 0 53.34 48.53 0.65 o -4 14 0 70.22 65.16 0.72 o -3 14 0 144.22 123.20 1.01 o -2 14 0 0.67 1.15 0.07 o -1 14 0 11.19 14.90 0.29 o -1 -14 1 201.52 181.95 1.73 o 0 -14 1 0.56 1.94 0.07 o 1 -14 1 65.01 60.63 0.94 o 2 -14 1 46.99 56.59 0.94 o 3 -14 1 50.12 56.38 0.94 o 4 -14 1 96.55 97.92 1.30 o 5 -14 1 16.08 23.69 0.58 o 6 -14 1 8.52 11.74 0.36 o -3 -13 1 47.37 50.04 0.86 o -2 -13 1 61.20 70.78 1.08 o -1 -13 1 35.15 38.16 0.72 o 0 -13 1 184.49 184.90 1.80 o 1 -13 1 5.65 8.06 0.29 o 2 -13 1 183.25 178.21 1.73 o 3 -13 1 95.57 97.71 1.22 o 4 -13 1 1.96 6.48 0.22 o 5 -13 1 143.29 149.26 1.58 o 6 -13 1 77.37 81.00 1.15 o 7 -13 1 80.66 94.54 1.22 o 8 -13 1 2.50 2.74 0.14 o 9 -13 1 3.95 6.55 0.22 o -5 -12 1 117.42 104.91 1.30 o -4 -12 1 0.37 1.73 0.07 o -3 -12 1 81.00 98.64 1.22 o -2 -12 1 12.38 17.93 0.50 o -1 -12 1 42.93 53.57 0.86 o 0 -12 1 28.03 31.03 0.65 o 1 -12 1 25.75 32.04 0.65 o 2 -12 1 350.23 318.26 2.38 o 3 -12 1 4.52 7.27 0.29 o 4 -12 1 461.06 414.60 2.74 o 5 -12 1 20.25 25.27 0.58 o 6 -12 1 3.97 13.90 0.43 o 7 -12 1 283.51 285.21 2.23 o 8 -12 1 78.86 87.34 1.22 o 9 -12 1 34.81 46.23 0.79 o 10 -12 1 75.32 68.40 1.01 o -7 -11 1 56.15 63.29 1.01 o -6 -11 1 2.95 4.03 0.14 o -5 -11 1 122.08 124.13 1.44 o -4 -11 1 11.13 13.32 0.36 o -3 -11 1 187.24 187.57 1.80 o -2 -11 1 50.91 58.97 0.94 o -1 -11 1 197.62 192.90 1.80 o 0 -11 1 271.74 267.78 2.16 o 1 -11 1 88.50 93.03 1.22 o 2 -11 1 2.42 7.78 0.29 o 3 -11 1 30.96 35.14 0.72 o 4 -11 1 783.20 732.99 3.67 o 5 -11 1 4.12 7.42 0.29 o 6 -11 1 184.31 198.51 1.87 o 7 -11 1 45.23 45.79 0.79 o 8 -11 1 51.07 64.01 1.01 o 9 -11 1 477.71 464.71 2.88 o 10 -11 1 45.76 49.39 0.86 o 11 -11 1 9.07 14.33 0.43 o -8 -10 1 6.51 11.16 0.36 o -7 -10 1 4.29 9.29 0.29 o -6 -10 1 32.04 38.09 0.72 o -5 -10 1 91.56 90.44 1.22 o -4 -10 1 0.25 2.09 0.07 o -3 -10 1 543.68 503.23 3.02 o -2 -10 1 672.77 641.84 3.46 o -1 -10 1 264.40 272.39 2.16 o 0 -10 1 131.58 142.78 1.58 o 1 -10 1 0.65 4.61 0.22 o 2 -10 1 332.34 329.13 2.45 o 3 -10 1 109.13 100.01 1.30 o 4 -10 1 6.60 5.33 0.22 o 5 -10 1 57.89 71.72 1.08 o 6 -10 1 79.96 82.59 1.15 o 7 -10 1 131.81 137.81 1.51 o 8 -10 1 26.84 30.82 0.65 o 9 -10 1 11.66 18.72 0.50 o 10 -10 1 1.82 3.02 0.14 o 11 -10 1 220.92 204.56 1.87 o 12 -10 1 18.51 20.02 0.50 o -9 -9 1 2.49 6.34 0.22 o -8 -9 1 119.77 115.21 1.37 o -7 -9 1 101.84 103.25 1.30 o -6 -9 1 46.37 42.27 0.79 o -5 -9 1 100.71 108.01 1.30 o -4 -9 1 80.81 76.25 1.08 o -3 -9 1 34.17 40.25 0.72 o -2 -9 1 20.08 33.70 0.65 o -1 -9 1 1165.15 1153.35 4.61 o 0 -9 1 387.51 361.53 2.52 o 1 -9 1 247.46 263.75 2.16 o 2 -9 1 376.02 419.35 2.74 o 3 -9 1 41.82 57.39 0.94 o 4 -9 1 613.85 616.93 3.38 o 5 -9 1 199.52 198.87 1.87 o 6 -9 1 562.85 554.28 3.17 o 7 -9 1 630.95 627.01 3.38 o 8 -9 1 71.87 80.93 1.15 o 9 -9 1 100.51 116.86 1.37 o 10 -9 1 180.51 184.40 1.80 o 11 -9 1 4.89 12.17 0.36 o 12 -9 1 18.54 23.76 0.58 o 13 -9 1 63.61 60.70 0.94 o -10 -8 1 111.46 106.93 1.30 o -9 -8 1 97.12 102.96 1.30 o -8 -8 1 281.76 278.08 2.23 o -7 -8 1 2.41 6.77 0.29 o -6 -8 1 337.46 347.27 2.45 o -5 -8 1 462.21 456.43 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