#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:26:34 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180783 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/14/2011459.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_2011459_Fobs loop_ _publ_author_name 'Bates, Robert B.' 'Carducci, Michael D.' 'Diez, Anna' 'Forns, Pilar' 'Kane, Vinayak V.' 'Rubiralta, Mario' _publ_section_title ; Absolute configuration of a C~2~-symmetric bis(thiophenol) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e484 _journal_volume 56 _journal_year 2000 _space_group_IT_number 178 _symmetry_space_group_name_Hall 'P 61 2 (0 0 5)' _symmetry_space_group_name_H-M 'P 61 2 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.3218 _cell_length_b 9.3218 _cell_length_c 73.6312 _exptl_crystal_F_000 2112.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file qa0388Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rb03s in P6(1)22' _shelx_refln_list_code 4 _shelx_f_calc_maximum 325.78 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' '-x, -y, z+1/2' 'y, -x+y, z+5/6' 'x-y, x, z+1/6' 'y, x, -z+1/3' 'x-y, -y, -z' '-x, -x+y, -z+2/3' '-y, -x, -z+5/6' '-x+y, y, -z+1/2' 'x, x-y, -z+1/6' 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 0 1 0 35845.61 41635.08 388.81 o -1 2 0 109.71 114.39 6.99 o 0 2 0 76245.40 85784.49 1550.93 o -1 3 0 4776.99 4397.52 46.09 o 0 3 0 12070.41 11697.91 168.65 o -2 4 0 4464.67 4046.62 44.34 o -1 4 0 1.40 6.69 4.88 o 0 4 0 4778.20 4864.44 66.98 o -2 5 0 859.71 930.52 20.03 o -1 5 0 0.42 3.54 7.03 o 0 5 0 40.34 40.55 12.95 o -3 6 0 754.36 789.89 30.20 o -2 6 0 1386.04 1432.54 24.33 o -1 6 0 487.82 490.22 18.11 o 0 6 0 38.85 40.61 16.51 o -3 7 0 93.88 115.44 13.30 o -2 7 0 1011.14 1069.69 26.44 o -1 7 0 81.59 70.25 14.19 o 0 7 0 1552.46 1561.23 64.12 o -4 8 0 1372.53 1492.72 67.37 o -3 8 0 261.77 323.51 20.82 o -2 8 0 68.58 93.13 18.02 o -1 8 0 1018.05 968.53 34.53 o 0 8 0 1.45 -29.66 29.66 o -4 9 0 0.22 -21.24 22.95 o -3 9 0 271.55 277.59 34.98 o -2 9 0 16.12 -24.23 39.24 o -1 9 0 289.41 339.87 55.68 o 0 9 0 319.08 274.47 116.68 o -5 10 0 36.86 16.35 68.25 o -4 10 0 47.71 76.95 47.51 o -3 10 0 34.29 22.84 44.55 o -2 10 0 2.51 -36.72 46.41 o -1 10 0 65.09 31.18 49.05 o -5 11 0 1.43 14.76 50.39 o -4 11 0 4.82 -49.33 49.33 o 0 1 1 10885.82 10398.49 129.59 o -1 2 1 7.39 16.01 5.37 o 0 2 1 1.30 21.94 6.16 o -2 3 1 2745.42 2612.82 26.38 o -1 3 1 2692.59 2514.20 22.16 o 0 3 1 3112.22 2968.12 56.28 o -3 4 1 3584.62 3569.97 49.91 o -2 4 1 7269.35 6979.96 82.06 o -1 4 1 3552.39 3628.69 43.00 o 0 4 1 25066.87 26131.83 277.84 o -4 5 1 896.80 966.29 17.78 o -3 5 1 6907.45 6837.78 91.72 o -2 5 1 6964.14 6856.26 92.61 o -1 5 1 887.31 952.53 17.87 o 0 5 1 347.90 346.34 13.65 o -5 6 1 307.58 301.46 15.13 o -4 6 1 1483.73 1466.51 24.42 o -3 6 1 766.16 791.60 19.89 o -2 6 1 1499.33 1506.04 25.19 o -1 6 1 298.72 271.81 13.89 o 0 6 1 315.62 312.13 16.99 o -6 7 1 43.10 20.49 13.33 o -5 7 1 147.48 127.56 14.18 o -4 7 1 1435.73 1491.62 28.28 o -3 7 1 1431.11 1477.47 28.44 o -2 7 1 143.44 115.05 14.18 o -1 7 1 40.82 20.90 14.39 o 0 7 1 40.55 33.91 15.94 o -7 8 1 9.44 11.61 17.04 o -6 8 1 196.33 192.17 20.13 o -5 8 1 703.25 856.83 27.69 o -4 8 1 366.15 420.07 21.19 o -3 8 1 691.55 824.55 35.54 o -2 8 1 200.13 216.64 21.20 o -1 8 1 10.68 -0.51 16.59 o 0 8 1 11.40 10.00 24.10 o -8 9 1 167.03 178.20 49.69 o -7 9 1 117.29 70.52 43.41 o -6 9 1 3.61 21.02 27.46 o -5 9 1 463.51 452.42 35.72 o -4 9 1 460.26 534.97 63.91 o -3 9 1 3.39 -26.44 26.44 o -2 9 1 119.31 67.62 42.46 o -1 9 1 165.17 103.17 44.31 o 0 9 1 41.27 -6.07 39.31 o -9 10 1 1.46 -27.80 48.78 o -8 10 1 129.45 120.30 49.74 o -7 10 1 139.82 101.91 47.30 o -6 10 1 59.07 -19.96 41.62 o -5 10 1 476.93 277.81 64.59 o -4 10 1 59.03 78.05 45.44 o -3 10 1 137.67 28.14 44.64 o -2 10 1 130.86 57.01 50.60 o -1 10 1 1.78 -43.84 46.70 o -7 11 1 258.74 172.83 56.54 o -6 11 1 153.68 115.44 50.84 o -5 11 1 157.33 149.48 51.36 o -4 11 1 257.16 269.42 62.68 o 0 1 2 35159.38 39942.02 376.21 o -1 2 2 60782.30 67460.78 673.87 o 0 2 2 13.13 3.68 4.07 o -2 3 2 1631.29 1411.48 14.37 o -1 3 2 1615.60 1410.98 14.59 o 0 3 2 3884.83 3453.70 30.73 o -3 4 2 8228.51 8293.95 82.51 o -2 4 2 151.18 152.26 6.72 o -1 4 2 8259.01 8396.47 84.41 o 0 4 2 818.47 958.66 21.16 o -4 5 2 1096.16 1096.48 17.85 o -3 5 2 232.95 238.70 10.19 o -2 5 2 232.61 267.25 11.68 o -1 5 2 1089.33 1095.65 18.57 o 0 5 2 76.00 63.44 9.28 o -5 6 2 356.57 372.77 16.76 o -4 6 2 392.74 440.09 15.74 o -3 6 2 1355.81 1404.71 24.49 o -2 6 2 382.85 405.11 15.81 o -1 6 2 346.82 359.81 15.30 o 0 6 2 104.86 131.85 12.99 o -6 7 2 236.59 230.10 17.51 o -5 7 2 1102.53 1071.82 26.50 o -4 7 2 301.55 320.63 16.57 o -3 7 2 309.97 283.00 16.53 o -2 7 2 1083.95 1064.13 26.31 o -1 7 2 244.66 262.65 19.82 o 0 7 2 1131.56 1288.36 36.43 o -7 8 2 241.92 281.12 23.60 o -6 8 2 40.24 23.59 16.19 o -5 8 2 521.22 573.09 24.57 o -4 8 2 12.49 21.07 13.35 o -3 8 2 526.73 564.35 26.83 o -2 8 2 42.50 45.15 17.15 o -1 8 2 240.49 296.70 23.96 o 0 8 2 0.44 11.08 24.53 o -8 9 2 325.19 299.96 54.34 o -7 9 2 99.57 156.94 36.76 o -6 9 2 160.53 141.96 30.66 o -5 9 2 235.02 256.82 27.49 o -4 9 2 234.73 179.20 30.06 o -3 9 2 158.65 89.49 30.37 o -2 9 2 101.03 123.22 44.77 o -1 9 2 329.38 320.43 48.00 o 0 9 2 400.13 303.88 57.83 o -9 10 2 107.75 30.16 50.98 o -8 10 2 36.90 6.91 48.98 o -7 10 2 97.85 52.43 45.79 o -6 10 2 122.04 98.95 47.20 o -5 10 2 6.68 11.01 39.86 o -4 10 2 122.36 61.77 43.95 o -3 10 2 97.05 67.57 46.94 o -2 10 2 38.42 -10.26 45.42 o -1 10 2 107.31 78.30 55.73 o -7 11 2 22.56 15.13 51.21 o -6 11 2 51.74 6.59 51.66 o -5 11 2 51.94 16.06 50.10 o -4 11 2 21.87 13.14 63.69 o 0 1 3 60.68 57.03 3.23 o -1 2 3 19366.49 18196.54 276.94 o 0 2 3 396.57 443.77 8.86 o -2 3 3 11121.26 10502.45 110.67 o -1 3 3 11122.16 10624.93 116.84 o 0 3 3 6857.40 6595.58 62.86 o -3 4 3 490.79 488.43 11.07 o -2 4 3 814.06 804.38 12.34 o -1 4 3 488.02 484.79 10.52 o 0 4 3 136.12 131.09 8.36 o -4 5 3 3678.71 3588.74 40.12 o -3 5 3 9612.57 9844.05 130.25 o -2 5 3 9578.39 9725.46 105.35 o -1 5 3 3679.34 3587.18 35.06 o 0 5 3 377.26 418.70 14.74 o -5 6 3 64.57 54.23 11.07 o -4 6 3 31.38 26.75 8.91 o -3 6 3 20.07 17.30 9.37 o -2 6 3 28.36 13.71 9.25 o -1 6 3 60.29 38.10 10.46 o 0 6 3 158.01 148.26 14.16 o -6 7 3 80.72 66.47 14.31 o -5 7 3 8.64 -4.10 11.75 o -4 7 3 1270.56 1344.30 26.61 o -3 7 3 1251.15 1358.24 27.94 o -2 7 3 10.60 5.74 11.88 o -1 7 3 88.21 83.79 15.18 o 0 7 3 0.92 2.89 15.58 o -7 8 3 86.24 75.77 18.74 o -6 8 3 2.69 -11.05 15.10 o -5 8 3 111.15 81.16 16.72 o -4 8 3 1326.97 1320.91 41.92 o -3 8 3 110.11 107.25 17.71 o -2 8 3 1.54 -3.10 16.35 o -1 8 3 87.47 105.58 19.41 o 0 8 3 0.06 6.05 23.18 o -8 9 3 159.79 107.12 45.78 o -7 9 3 64.46 109.25 45.20 o -6 9 3 18.22 -27.97 27.97 o -5 9 3 195.40 225.79 30.28 o -4 9 3 196.21 226.53 30.09 o -3 9 3 20.11 25.49 28.09 o -2 9 3 65.20 65.97 43.86 o -1 9 3 157.72 126.22 42.45 o 0 9 3 25.90 -11.26 45.19 o -9 10 3 7.56 -43.51 48.13 o -8 10 3 74.04 44.04 48.76 o -7 10 3 135.57 161.44 54.98 o -6 10 3 334.17 232.17 55.05 o -5 10 3 117.56 93.76 58.04 o -4 10 3 331.34 297.92 77.68 o -3 10 3 137.66 93.50 47.25 o -2 10 3 73.64 80.10 48.29 o -1 10 3 7.42 7.38 56.13 o -7 11 3 12.19 -22.40 53.44 o -6 11 3 0.99 -42.19 46.98 o -5 11 3 0.98 -49.63 49.63 o -4 11 3 12.33 25.96 54.78 o 0 1 4 1803.15 1484.28 20.47 o -1 2 4 2018.70 1785.88 28.61 o 0 2 4 2758.13 2616.24 23.87 o -2 3 4 55.53 52.21 5.70 o -1 3 4 46.45 51.94 5.30 o 0 3 4 427.05 464.67 12.06 o -3 4 4 1490.90 1544.92 18.23 o -2 4 4 713.61 680.22 11.61 o -1 4 4 1498.30 1561.94 21.41 o 0 4 4 2297.68 2056.55 24.55 o -4 5 4 328.73 336.86 11.94 o -3 5 4 1059.27 1156.39 18.10 o -2 5 4 1096.26 1168.46 18.11 o -1 5 4 331.78 357.58 12.97 o 0 5 4 2.62 -7.46 7.46 o -5 6 4 1167.88 1245.34 25.39 o -4 6 4 96.16 74.64 10.14 o -3 6 4 3348.99 3364.41 51.57 o -2 6 4 108.92 78.13 10.67 o -1 6 4 1157.60 1205.59 23.60 o 0 6 4 658.96 620.50 22.20 o -6 7 4 314.59 338.88 19.05 o -5 7 4 352.42 421.16 19.66 o -4 7 4 282.88 307.46 16.93 o -3 7 4 289.33 299.67 16.93 o -2 7 4 363.76 452.04 20.60 o -1 7 4 314.37 372.63 22.41 o 0 7 4 111.50 129.06 18.35 o -7 8 4 500.93 466.73 27.28 o -6 8 4 223.35 219.39 21.03 o -5 8 4 1099.55 1075.45 45.55 o -4 8 4 99.41 80.53 15.73 o -3 8 4 1117.04 1114.65 32.17 o -2 8 4 230.71 254.15 22.55 o -1 8 4 493.32 545.41 28.84 o 0 8 4 292.79 411.97 45.57 o -8 9 4 242.39 255.38 57.35 o -7 9 4 59.00 142.87 44.88 o -6 9 4 23.46 -19.82 25.55 o -5 9 4 111.27 113.34 26.68 o -4 9 4 114.57 121.45 27.07 o -3 9 4 24.47 24.90 32.53 o -2 9 4 58.31 33.71 41.78 o -1 9 4 243.30 205.20 44.53 o 0 9 4 56.23 28.45 46.71 o -9 10 4 17.69 -38.16 56.52 o -8 10 4 15.89 -29.23 45.35 o -7 10 4 26.34 -25.61 46.80 o -6 10 4 12.40 34.80 43.28 o -5 10 4 32.19 26.61 43.18 o -4 10 4 13.77 39.49 39.50 o -3 10 4 28.03 -21.91 43.05 o -2 10 4 16.08 -8.58 46.28 o -1 10 4 16.94 48.70 48.04 o -7 11 4 22.03 16.66 54.03 o -6 11 4 1.59 27.67 48.25 o -5 11 4 1.69 -46.88 46.88 o -4 11 4 22.26 24.49 53.88 o 0 1 5 5878.70 5018.07 58.05 o -1 2 5 11323.77 11127.64 115.18 o 0 2 5 9471.21 9392.77 100.10 o -2 3 5 3579.02 3353.41 40.38 o -1 3 5 3515.87 3327.77 35.59 o 0 3 5 128.14 132.72 6.67 o -3 4 5 762.56 773.18 13.16 o -2 4 5 3112.15 3109.50 45.09 o -1 4 5 802.47 787.32 13.73 o 0 4 5 1251.76 1237.38 16.55 o -4 5 5 1804.64 1765.08 22.44 o -3 5 5 1340.47 1300.70 22.26 o -2 5 5 1378.91 1337.53 18.81 o -1 5 5 1780.87 1729.53 22.93 o 0 5 5 1506.56 1578.12 23.36 o -5 6 5 967.17 1101.88 24.34 o -4 6 5 1732.74 1654.21 26.99 o -3 6 5 194.22 193.34 12.38 o -2 6 5 1707.85 1655.36 25.99 o -1 6 5 951.38 1090.57 24.84 o 0 6 5 0.24 -10.47 10.47 o -6 7 5 35.61 37.73 13.15 o -5 7 5 179.72 207.82 15.75 o -4 7 5 367.15 456.46 20.74 o -3 7 5 363.10 429.09 18.80 o -2 7 5 186.12 239.28 17.94 o -1 7 5 38.69 25.80 14.33 o 0 7 5 5.02 -5.24 14.55 o -7 8 5 503.79 589.08 28.67 o -6 8 5 184.83 180.76 20.14 o -5 8 5 504.57 551.67 25.33 o -4 8 5 28.68 20.50 14.43 o -3 8 5 507.66 567.95 26.33 o -2 8 5 189.14 187.61 21.34 o -1 8 5 505.36 614.74 29.95 o 0 8 5 6.86 -1.89 25.72 o -8 9 5 185.14 114.59 47.71 o -7 9 5 104.80 10.89 40.07 o -6 9 5 61.27 11.53 27.18 o -5 9 5 44.09 15.92 24.87 o -4 9 5 43.39 13.98 25.39 o -3 9 5 64.11 47.09 33.47 o -2 9 5 104.54 100.54 43.42 o -1 9 5 184.56 215.33 44.46 o 0 9 5 114.71 81.00 49.67 o -9 10 5 4.64 -29.85 48.04 o -8 10 5 23.81 6.38 46.40 o -7 10 5 2.55 11.86 48.57 o -6 10 5 46.49 63.99 56.78 o -5 10 5 11.24 0.78 40.68 o -4 10 5 46.71 -0.48 40.41 o -3 10 5 2.66 -30.31 43.93 o -2 10 5 24.46 -24.78 47.61 o -1 10 5 4.93 30.42 60.00 o -7 11 5 10.43 -32.54 53.59 o -6 11 5 49.02 -16.46 47.30 o -5 11 5 51.16 92.33 53.75 o -4 11 5 10.67 20.76 55.41 o 0 0 6 1957.56 1854.43 35.21 o 0 1 6 5379.05 4858.66 55.34 o -1 2 6 44707.05 45925.52 465.73 o 0 2 6 14335.47 13632.04 168.69 o -2 3 6 1388.32 1305.87 14.73 o -1 3 6 1426.23 1332.94 14.58 o 0 3 6 3663.75 3648.69 37.82 o -3 4 6 66.76 53.32 6.11 o -2 4 6 3212.27 3288.72 28.50 o -1 4 6 72.05 50.76 5.87 o 0 4 6 11.42 15.59 6.03 o -4 5 6 1915.09 1907.74 25.27 o -3 5 6 2357.09 2266.83 30.96 o -2 5 6 2321.44 2249.82 31.09 o -1 5 6 1959.67 1909.23 24.76 o 0 5 6 31.66 18.01 8.39 o -5 6 6 60.06 62.04 11.52 o -4 6 6 1286.10 1346.73 23.27 o -3 6 6 955.25 935.47 20.90 o -2 6 6 1284.97 1351.16 23.18 o -1 6 6 51.12 29.12 10.20 o 0 6 6 0.71 -10.80 10.80 o -6 7 6 166.14 184.04 16.55 o -5 7 6 2317.04 2361.93 36.80 o -4 7 6 851.92 892.86 25.38 o -3 7 6 857.75 920.50 24.61 o -2 7 6 2303.69 2356.91 42.23 o -1 7 6 174.70 164.54 17.87 o 0 7 6 871.60 904.93 29.60 o -7 8 6 101.40 99.94 19.47 o -6 8 6 277.50 313.63 22.81 o -5 8 6 287.46 302.06 20.88 o -4 8 6 347.07 423.82 23.14 o -3 8 6 281.43 269.37 20.78 o -2 8 6 277.49 283.24 23.24 o -1 8 6 106.11 126.44 22.03 o 0 8 6 4.40 38.36 28.26 o -8 9 6 37.43 28.17 44.11 o -7 9 6 235.04 151.69 45.95 o -6 9 6 132.10 102.64 36.81 o -5 9 6 97.79 113.27 25.72 o -4 9 6 97.70 73.29 26.62 o -3 9 6 139.63 116.30 34.93 o -2 9 6 229.41 184.43 41.18 o -1 9 6 37.86 59.08 39.64 o 0 9 6 8.76 -45.54 45.54 o -9 10 6 18.72 -42.39 48.47 o -8 10 6 15.34 -44.70 44.70 o -7 10 6 79.34 112.30 52.74 o -6 10 6 100.88 78.84 46.69 o -5 10 6 266.28 160.81 48.61 o -4 10 6 101.78 63.11 40.93 o -3 10 6 81.85 64.06 46.57 o -2 10 6 16.00 -33.78 51.79 o -1 10 6 18.63 -2.57 56.22 o -7 11 6 26.56 -11.47 53.24 o -6 11 6 10.20 -10.95 52.91 o -5 11 6 10.67 -46.05 46.05 o -4 11 6 27.42 65.28 56.55 o 0 1 7 3858.28 3441.01 41.76 o -1 2 7 2762.02 2792.65 48.53 o 0 2 7 2407.74 2216.53 28.98 o -2 3 7 746.90 754.87 12.15 o -1 3 7 781.02 792.61 12.22 o 0 3 7 2119.05 1976.52 22.19 o -3 4 7 1406.91 1342.39 16.57 o -2 4 7 331.73 409.30 10.63 o -1 4 7 1348.97 1283.93 16.22 o 0 4 7 3126.64 3242.98 37.59 o -4 5 7 1226.36 1227.11 19.31 o -3 5 7 3495.37 3451.82 34.73 o -2 5 7 3530.36 3433.10 46.10 o -1 5 7 1249.47 1298.54 19.17 o 0 5 7 232.33 249.95 12.64 o -5 6 7 241.52 242.61 14.98 o -4 6 7 1391.85 1380.66 24.59 o -3 6 7 0.23 2.05 8.62 o -2 6 7 1350.73 1347.77 24.90 o -1 6 7 239.88 245.25 14.44 o 0 6 7 267.98 258.87 16.69 o -6 7 7 324.09 334.63 18.54 o -5 7 7 1005.08 1061.79 26.55 o -4 7 7 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