#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/09/2200944.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_2200944_Fobs loop_ _publ_author_name 'Schaper, Frank' 'Brintzinger, Hans-Herbert' _publ_section_title ; Tetrahydrothiophene tris(pentafluorophenyl)borane ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o77 _journal_page_last o78 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.904 _cell_angle_beta 96.814 _cell_angle_gamma 100.727 _cell_length_a 9.5892 _cell_length_b 10.8264 _cell_length_c 11.3959 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file ob6091Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' OB6091 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.66 _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 0 576.63 535.07 36.19 o 2 0 0 4250.27 4009.49 317.05 o 3 0 0 2739.94 2614.03 115.83 o 4 0 0 106.29 101.99 5.55 o 5 0 0 410.17 464.76 19.62 o 6 0 0 11.96 16.41 1.53 o 7 0 0 414.00 417.74 34.88 o 8 0 0 7.97 3.56 0.73 o 9 0 0 11.66 13.39 2.26 o 10 0 0 25.98 23.56 2.34 o 11 0 0 154.34 143.32 5.26 o -11 1 0 84.02 91.03 4.44 o -10 1 0 154.15 155.20 9.26 o -9 1 0 143.10 121.91 7.07 o -8 1 0 0.06 1.54 0.97 o -7 1 0 177.94 183.93 4.47 o -6 1 0 1879.05 1925.68 126.72 o -5 1 0 524.54 550.77 42.02 o -4 1 0 4598.36 4448.54 124.24 o -3 1 0 3754.25 3521.78 241.53 o -2 1 0 329.50 327.53 9.87 o -1 1 0 59.63 68.01 2.79 o 0 1 0 1578.58 1572.45 25.04 o 1 1 0 94.59 87.09 3.74 o 2 1 0 135.34 143.58 11.78 o 3 1 0 1943.32 1933.65 140.68 o 4 1 0 5186.90 5278.81 290.85 o 5 1 0 1531.49 1528.65 75.03 o 6 1 0 2.27 12.66 1.15 o 7 1 0 12.95 15.68 1.89 o 8 1 0 36.61 29.19 1.77 o 9 1 0 0.45 0.64 0.79 o 10 1 0 94.08 100.58 7.68 o 11 1 0 0.80 0.00 1.47 o -12 2 0 31.90 39.90 2.40 o -11 2 0 57.05 54.95 2.42 o -10 2 0 2.49 0.09 0.80 o -9 2 0 391.57 451.31 60.60 o -8 2 0 3.33 3.43 1.41 o -7 2 0 730.32 689.77 17.65 o -6 2 0 402.76 445.49 12.67 o -5 2 0 3.48 2.07 0.48 o -4 2 0 90.84 77.60 1.79 o -3 2 0 2909.23 2823.18 132.78 o -2 2 0 838.72 831.19 57.31 o -1 2 0 652.40 667.67 5.62 o 0 2 0 6911.97 6591.43 209.97 o 1 2 0 108.70 110.76 4.56 o 2 2 0 286.31 270.37 11.45 o 3 2 0 358.97 297.14 13.00 o 4 2 0 40.92 40.41 1.39 o 5 2 0 59.76 76.22 2.15 o 6 2 0 31.86 27.73 2.04 o 7 2 0 791.55 841.58 42.88 o 8 2 0 533.59 522.32 16.32 o 9 2 0 3.52 2.63 1.08 o 10 2 0 8.60 8.57 1.47 o 11 2 0 31.91 29.33 2.14 o -12 3 0 0.77 0.80 1.36 o -11 3 0 18.46 13.40 1.75 o -10 3 0 119.29 132.96 9.85 o -9 3 0 1466.47 1452.71 101.88 o -8 3 0 434.97 429.37 23.16 o -7 3 0 4.86 6.83 0.72 o -6 3 0 30.95 29.87 2.89 o -5 3 0 241.64 242.92 6.31 o -4 3 0 73.46 67.80 2.86 o -3 3 0 494.41 505.89 7.08 o -2 3 0 996.83 994.45 22.36 o -1 3 0 55.32 68.24 2.25 o 0 3 0 3355.57 3235.00 76.72 o 1 3 0 1052.47 1072.79 29.64 o 2 3 0 6864.58 6615.15 208.00 o 3 3 0 6.48 7.22 0.50 o 4 3 0 425.96 441.17 14.67 o 5 3 0 73.03 77.67 4.08 o 6 3 0 426.88 408.90 32.16 o 7 3 0 7.06 4.23 0.76 o 8 3 0 173.57 177.84 5.59 o 9 3 0 81.26 88.67 9.14 o 10 3 0 6.91 7.56 1.49 o -12 4 0 38.29 39.34 2.36 o -11 4 0 28.04 26.37 1.88 o -10 4 0 0.44 -0.25 0.79 o -9 4 0 43.08 50.14 2.77 o -8 4 0 2.42 1.73 0.70 o -7 4 0 12.82 14.88 1.73 o -6 4 0 285.09 264.35 30.53 o -5 4 0 2976.47 2963.62 122.66 o -4 4 0 537.66 609.28 35.98 o -3 4 0 641.69 673.06 8.73 o -2 4 0 270.62 278.78 5.49 o -1 4 0 649.36 646.51 9.12 o 0 4 0 43.87 39.96 2.18 o 1 4 0 4389.32 4502.94 66.82 o 2 4 0 3295.66 3317.25 64.21 o 3 4 0 0.03 2.53 0.49 o 4 4 0 68.37 68.57 5.84 o 5 4 0 44.95 39.96 1.77 o 6 4 0 52.02 51.37 3.46 o 7 4 0 1.63 1.12 1.51 o 8 4 0 17.82 22.77 3.36 o 9 4 0 18.44 17.15 1.75 o 10 4 0 31.60 35.37 2.19 o -11 5 0 5.52 8.75 1.47 o -10 5 0 0.01 0.08 0.77 o -9 5 0 50.12 52.92 3.82 o -8 5 0 42.50 44.38 2.12 o -7 5 0 32.69 39.44 1.12 o -6 5 0 14.36 11.64 0.92 o -5 5 0 726.51 771.76 11.74 o -4 5 0 705.74 756.04 39.95 o -3 5 0 549.63 616.87 9.12 o -2 5 0 250.66 197.82 5.27 o -1 5 0 106.16 80.62 4.92 o 0 5 0 705.07 750.06 9.64 o 1 5 0 99.29 108.84 3.05 o 2 5 0 218.98 210.74 6.49 o 3 5 0 143.15 144.50 8.10 o 4 5 0 312.07 307.68 18.14 o 5 5 0 988.21 984.24 35.64 o 6 5 0 0.42 1.43 0.76 o 7 5 0 7.63 7.56 0.91 o 8 5 0 28.95 29.72 4.31 o 9 5 0 53.87 47.02 2.38 o -11 6 0 0.26 0.17 1.45 o -10 6 0 34.99 34.03 1.39 o -9 6 0 4.40 5.19 1.21 o -8 6 0 147.92 159.59 9.08 o -7 6 0 8.66 7.04 0.78 o -6 6 0 190.75 212.44 12.41 o -5 6 0 4.41 7.47 0.71 o -4 6 0 49.75 55.49 1.47 o -3 6 0 13.11 19.54 0.72 o -2 6 0 136.55 141.27 3.52 o -1 6 0 149.08 132.66 3.15 o 0 6 0 54.05 46.96 1.33 o 1 6 0 89.54 79.11 1.90 o 2 6 0 888.79 891.60 22.79 o 3 6 0 0.32 1.16 0.72 o 4 6 0 223.31 229.44 10.28 o 5 6 0 163.82 156.51 6.53 o 6 6 0 99.98 104.14 8.55 o 7 6 0 0.90 1.51 0.84 o 8 6 0 48.71 54.92 2.42 o -11 7 0 62.88 56.74 2.60 o -9 7 0 114.25 127.62 9.82 o -8 7 0 62.03 59.65 4.54 o -7 7 0 236.12 234.80 9.04 o -6 7 0 95.47 98.45 2.45 o -5 7 0 61.07 66.34 1.45 o -4 7 0 1565.91 1555.58 36.57 o -3 7 0 240.26 232.81 7.28 o -2 7 0 221.90 200.17 5.26 o -1 7 0 55.65 54.83 2.22 o 0 7 0 105.17 96.06 2.46 o 1 7 0 1534.29 1503.71 56.22 o 2 7 0 9.11 8.95 0.77 o 3 7 0 175.47 173.70 4.65 o 4 7 0 719.95 755.16 16.17 o 5 7 0 28.22 27.61 2.45 o 6 7 0 52.28 54.21 2.62 o 7 7 0 18.11 18.75 1.82 o 8 7 0 1.18 2.53 1.62 o -10 8 0 124.64 145.26 5.67 o -8 8 0 6.70 5.52 0.87 o -7 8 0 6.80 6.57 0.84 o -6 8 0 0.70 1.06 0.68 o -5 8 0 47.07 45.72 1.37 o -4 8 0 693.62 684.69 22.46 o -3 8 0 601.93 628.36 12.48 o -2 8 0 77.12 86.37 2.02 o -1 8 0 107.33 109.69 2.90 o 0 8 0 55.13 69.10 2.36 o 1 8 0 191.15 194.43 4.77 o 2 8 0 18.57 17.60 0.97 o 3 8 0 89.90 87.14 3.59 o 4 8 0 367.82 365.16 12.31 o 5 8 0 19.07 14.96 1.12 o 6 8 0 0.03 0.13 1.43 o 7 8 0 0.08 -1.13 1.56 o -8 9 0 3.88 1.21 0.85 o -7 9 0 42.16 44.42 1.98 o -6 9 0 22.85 24.84 2.06 o -5 9 0 1.66 0.53 0.73 o -4 9 0 1.58 5.40 0.78 o -3 9 0 294.93 285.55 10.54 o -2 9 0 1.62 4.74 1.26 o -1 9 0 121.50 127.50 3.05 o 0 9 0 27.53 25.48 1.07 o 1 9 0 1.23 2.75 0.70 o 2 9 0 185.16 185.88 4.65 o 3 9 0 21.44 19.15 1.12 o 4 9 0 381.58 411.19 13.18 o 5 9 0 13.11 18.01 1.69 o 6 9 0 3.32 2.43 1.43 o -8 10 0 54.58 56.26 2.42 o -6 10 0 21.31 20.71 1.18 o -5 10 0 143.72 143.84 4.88 o -4 10 0 2.07 2.05 0.77 o -3 10 0 22.41 30.27 1.19 o -2 10 0 27.25 27.44 1.14 o -1 10 0 71.84 77.31 3.68 o 0 10 0 0.42 2.05 1.01 o 1 10 0 18.05 20.75 1.09 o 2 10 0 98.21 97.51 2.63 o 3 10 0 5.90 5.74 1.47 o 4 10 0 0.46 0.26 1.43 o 5 10 0 8.63 9.89 1.77 o -7 11 0 72.48 71.29 2.69 o -6 11 0 59.94 59.01 2.95 o -4 11 0 33.38 34.81 1.38 o -3 11 0 117.09 125.31 4.31 o -2 11 0 126.99 150.17 5.42 o -1 11 0 10.35 12.97 1.18 o 0 11 0 13.42 13.82 1.49 o 1 11 0 11.68 13.61 1.14 o 2 11 0 302.13 282.97 9.44 o 3 11 0 71.94 71.10 3.18 o -5 12 0 6.14 9.18 1.60 o -4 12 0 27.25 30.16 2.06 o -3 12 0 5.96 6.58 1.80 o -2 12 0 211.94 217.44 7.82 o -1 12 0 126.31 129.96 6.81 o 0 12 0 7.41 7.57 1.37 o 1 12 0 16.32 22.59 1.41 o -1 -12 1 31.12 28.77 1.50 o 0 -12 1 104.52 104.49 8.72 o 1 -12 1 0.71 0.81 1.15 o 2 -12 1 42.69 43.67 2.23 o 3 -12 1 1.14 0.56 1.71 o 4 -12 1 1.27 1.75 1.32 o 5 -12 1 33.64 40.87 2.23 o -4 -11 1 13.27 10.11 1.86 o -3 -11 1 3.26 4.18 1.52 o -2 -11 1 6.97 5.28 1.54 o 0 -11 1 0.27 0.66 0.84 o 1 -11 1 95.21 93.79 2.20 o 2 -11 1 41.55 40.27 1.42 o 3 -11 1 24.53 22.50 2.71 o 4 -11 1 5.30 6.95 0.88 o 7 -11 1 0.47 0.32 1.30 o -5 -10 1 46.31 44.57 2.43 o -4 -10 1 253.89 241.23 10.20 o -3 -10 1 220.91 240.16 6.46 o -2 -10 1 0.84 0.92 1.30 o -1 -10 1 0.21 -0.23 1.05 o 0 -10 1 106.83 103.41 2.64 o 1 -10 1 192.24 207.97 5.43 o 2 -10 1 358.48 337.60 10.71 o 3 -10 1 23.46 28.13 1.16 o 4 -10 1 435.21 415.61 11.56 o 5 -10 1 183.64 168.82 5.66 o 6 -10 1 290.68 284.26 7.07 o 8 -10 1 38.72 35.79 2.03 o -6 -9 1 29.54 26.28 1.95 o -5 -9 1 0.26 1.54 1.34 o -4 -9 1 13.71 15.70 1.10 o -3 -9 1 53.45 56.89 1.58 o -2 -9 1 27.54 23.76 1.11 o -1 -9 1 6.22 8.44 1.32 o 0 -9 1 35.41 38.33 2.06 o 1 -9 1 628.80 636.90 13.00 o 2 -9 1 252.86 247.75 5.93 o 3 -9 1 83.67 87.30 2.59 o 4 -9 1 127.45 116.98 3.74 o 5 -9 1 81.50 79.08 2.17 o 6 -9 1 102.48 97.31 2.96 o 7 -9 1 35.90 34.69 1.38 o 8 -9 1 8.88 6.60 1.02 o 9 -9 1 46.66 45.16 2.19 o -7 -8 1 26.09 20.15 1.90 o -6 -8 1 26.01 26.97 1.98 o -5 -8 1 129.71 133.95 3.90 o -4 -8 1 446.30 438.25 30.85 o -3 -8 1 26.93 27.68 1.77 o -2 -8 1 647.08 615.34 17.73 o -1 -8 1 111.24 127.68 3.53 o 0 -8 1 5.01 4.31 0.71 o 1 -8 1 394.26 404.70 9.64 o 2 -8 1 326.61 305.16 8.69 o 3 -8 1 659.70 626.31 16.96 o 4 -8 1 118.98 122.90 3.14 o 5 -8 1 232.00 237.01 11.51 o 6 -8 1 46.47 50.72 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o -2 -4 1 80.84 79.09 4.94 o -1 -4 1 42.64 44.57 1.16 o 0 -4 1 2000.17 2100.53 32.80 o 1 -4 1 4392.96 4267.00 94.29 o 2 -4 1 1126.25 1091.83 12.80 o 3 -4 1 2100.55 2058.03 29.08 o 4 -4 1 1636.72 1684.27 21.16 o 5 -4 1 57.26 73.21 10.30 o 6 -4 1 2489.33 2567.89 116.92 o 7 -4 1 30.47 32.56 2.15 o 8 -4 1 52.62 57.50 3.89 o 9 -4 1 60.38 62.81 2.20 o 10 -4 1 97.93 95.84 2.65 o 11 -4 1 69.56 62.52 2.56 o 12 -4 1 0.00 2.88 1.45 o -10 -3 1 2.76 2.23 1.36 o -9 -3 1 35.91 34.32 3.22 o -8 -3 1 291.92 271.39 16.72 o -7 -3 1 75.94 77.41 1.96 o -6 -3 1 8.04 8.93 0.78 o -5 -3 1 10.88 7.56 0.63 o -4 -3 1 2749.34 2847.78 181.88 o -3 -3 1 3179.98 3159.01 107.93 o -2 -3 1 767.50 770.09 34.31 o -1 -3 1 667.26 654.40 17.20 o 0 -3 1 6070.13 5758.39 56.48 o 1 -3 1 7469.95 7486.48 53.58 o 2 -3 1 13912.35 13173.41 193.86 o 3 -3 1 101.68 88.46 2.44 o 4 -3 1 554.64 552.03 18.68 o 5 -3 1 231.60 261.25 11.41 o 6 -3 1 182.35 188.12 14.01 o 7 -3 1 1316.00 1256.63 21.34 o 8 -3 1 207.99 210.50 5.09 o 9 -3 1 208.57 218.63 18.88 o 10 -3 1 0.93 1.76 0.85 o 11 -3 1 58.51 55.49 2.43 o 12 -3 1 8.63 11.19 1.77 o -11 -2 1 2.61 2.84 1.52 o -10 -2 1 39.77 36.24 1.43 o -9 -2 1 65.48 73.13 2.00 o -8 -2 1 19.15 24.07 1.78 o -7 -2 1 294.79 323.08 12.82 o -6 -2 1 51.10 58.38 3.11 o -5 -2 1 278.80 303.25 15.31 o -4 -2 1 355.74 317.76 6.79 o -3 -2 1 712.85 692.90 32.09 o -2 -2 1 1855.17 1827.75 128.45 o -1 -2 1 670.11 630.13 19.94 o 0 -2 1 273.04 309.03 4.66 o 1 -2 1 612.04 652.71 8.38 o 2 -2 1 8282.37 7641.91 140.88 o 3 -2 1 5093.85 4884.83 203.02 o 4 -2 1 27.91 36.71 3.29 o 5 -2 1 955.53 953.03 52.83 o 6 -2 1 667.28 652.58 52.13 o 7 -2 1 10.49 9.81 0.80 o 8 -2 1 207.29 213.99 5.75 o 9 -2 1 44.24 43.98 3.53 o 10 -2 1 60.05 64.53 6.15 o 11 -2 1 155.60 140.96 5.33 o -11 -1 1 106.87 95.97 3.53 o -10 -1 1 41.36 36.65 3.43 o -9 -1 1 577.78 550.31 14.31 o -8 -1 1 3.63 1.35 0.72 o -7 -1 1 142.65 150.58 7.03 o -6 -1 1 647.91 610.81 15.92 o -5 -1 1 290.98 302.95 23.86 o -4 -1 1 2731.67 2762.82 142.16 o -3 -1 1 4.02 3.43 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