#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232414.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_2232414_Fobs loop_ _publ_author_name 'Neuba, Adam' 'Fl\"orke, Ulrich' 'Henkel, Gerald' _publ_section_title ; N-Trityl-2-(tritylsulfanyl)aniline ; _journal_coeditor_code NK2100 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2887 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.512 _cell_angle_gamma 90.000 _cell_length_a 8.2377 _cell_length_b 23.5126 _cell_length_c 9.0894 _exptl_crystal_F_000 644.00 _reflns_d_resolution_high 0.7601 _[local]_cod_data_source_file nk2100Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C44 H35 N S in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.09 _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' 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 3 -29 0 32.70 35.70 42.47 o 3 -28 0 64.06 130.51 47.28 o 4 -28 0 173.83 231.25 62.76 o 3 -27 0 26.72 43.67 35.43 o 4 -27 0 18.70 46.27 42.93 o 3 -26 0 252.16 366.10 63.55 o 4 -26 0 23.72 70.28 42.93 o 5 -26 0 11.44 5.75 38.76 o 3 -25 0 61.78 44.78 35.46 o 4 -25 0 2.21 6.36 34.78 o 5 -25 0 49.85 83.88 45.58 o 3 -24 0 177.51 226.68 47.67 o 4 -24 0 11.04 46.27 36.53 o 5 -24 0 11.72 37.28 40.92 o 6 -24 0 78.30 55.58 41.35 o 3 -23 0 141.43 158.21 43.65 o 4 -23 0 69.19 98.36 39.17 o 5 -23 0 157.30 246.40 54.87 o 6 -23 0 15.58 38.99 35.42 o 3 -22 0 358.81 385.79 56.56 o 4 -22 0 444.81 474.13 65.82 o 5 -22 0 0.03 9.78 31.57 o 6 -22 0 23.65 80.95 37.71 o 3 -21 0 135.07 130.67 37.48 o 4 -21 0 3.52 12.44 26.49 o 5 -21 0 15.05 40.03 29.73 o 7 -21 0 4.86 18.37 36.88 o 3 -20 0 600.49 572.42 61.77 o 4 -20 0 70.03 126.33 34.05 o 5 -20 0 67.16 88.02 24.39 o 6 -20 0 63.30 75.78 23.69 o 7 -20 0 45.32 69.82 21.21 o 3 -19 0 164.22 176.08 29.03 o 4 -19 0 46.57 59.03 17.53 o 5 -19 0 171.47 201.08 26.04 o 6 -19 0 123.23 128.64 22.57 o 7 -19 0 1.39 -7.21 17.33 o 2 -18 0 525.04 542.04 33.78 o 3 -18 0 172.34 171.62 21.35 o 4 -18 0 11.64 28.54 14.63 o 5 -18 0 30.65 49.46 17.04 o 6 -18 0 29.36 44.65 17.00 o 7 -18 0 103.22 98.71 22.84 o 8 -18 0 0.07 20.29 20.55 o 2 -17 0 1937.27 2010.14 62.13 o 3 -17 0 642.46 628.91 34.47 o 4 -17 0 23.39 21.07 15.36 o 5 -17 0 291.11 288.36 29.03 o 6 -17 0 11.67 7.13 17.39 o 7 -17 0 3.51 12.98 15.99 o 8 -17 0 71.58 93.20 24.62 o 1 -16 0 454.96 469.23 23.51 o 2 -16 0 398.76 354.30 27.61 o 3 -16 0 212.51 185.82 20.76 o 4 -16 0 138.28 106.69 22.08 o 5 -16 0 173.91 172.33 23.59 o 6 -16 0 250.39 271.43 30.28 o 7 -16 0 44.39 52.40 17.93 o 8 -16 0 16.36 4.24 16.77 o 1 -15 0 293.10 286.11 18.80 o 2 -15 0 360.62 405.98 28.92 o 3 -15 0 163.83 159.10 19.79 o 4 -15 0 15.27 12.63 14.29 o 5 -15 0 42.40 36.49 15.00 o 6 -15 0 294.64 284.61 30.49 o 7 -15 0 49.04 40.57 17.20 o 8 -15 0 45.94 54.58 20.83 o 1 -14 0 514.83 526.62 24.29 o 2 -14 0 761.61 756.46 37.57 o 3 -14 0 386.59 386.13 26.28 o 4 -14 0 204.35 186.65 22.39 o 5 -14 0 3.73 8.61 11.97 o 6 -14 0 147.36 141.88 22.45 o 7 -14 0 245.69 241.70 28.67 o 8 -14 0 14.90 32.76 17.84 o 1 -13 0 2164.56 2288.99 50.13 o 2 -13 0 239.18 223.64 21.82 o 3 -13 0 19.21 17.66 10.15 o 4 -13 0 93.62 80.66 16.94 o 5 -13 0 124.90 125.55 20.49 o 6 -13 0 31.08 28.41 15.37 o 7 -13 0 132.00 134.63 23.59 o 8 -13 0 70.36 71.04 19.46 o 9 -13 0 23.07 17.48 22.20 o 1 -12 0 228.62 233.10 16.74 o 2 -12 0 449.03 454.31 29.46 o 3 -12 0 1093.94 1091.18 82.34 o 4 -12 0 360.46 355.79 28.06 o 5 -12 0 399.16 377.02 31.19 o 6 -12 0 21.76 23.23 15.36 o 7 -12 0 68.08 64.48 17.62 o 8 -12 0 32.80 42.23 17.20 o 9 -12 0 22.59 43.25 22.11 o 1 -11 0 921.01 917.03 31.10 o 2 -11 0 676.48 702.97 27.63 o 3 -11 0 394.90 422.01 25.13 o 4 -11 0 273.72 226.34 23.77 o 5 -11 0 120.63 114.17 20.01 o 6 -11 0 31.29 39.27 14.67 o 7 -11 0 129.21 153.36 23.73 o 8 -11 0 27.67 25.23 17.16 o 9 -11 0 2.19 9.90 17.81 o 0 -10 0 2132.41 2261.92 33.67 o 1 -10 0 345.82 375.54 20.45 o 2 -10 0 209.52 207.73 15.49 o 3 -10 0 901.25 894.59 34.76 o 4 -10 0 145.09 152.99 19.12 o 5 -10 0 174.49 149.22 21.35 o 6 -10 0 5.66 2.43 11.86 o 7 -10 0 4.84 21.27 13.06 o 8 -10 0 27.84 40.31 17.49 o 9 -10 0 36.74 53.60 20.56 o 1 -9 0 182.44 209.05 15.49 o 2 -9 0 1099.64 1121.54 42.14 o 3 -9 0 278.16 308.82 21.26 o 4 -9 0 150.24 128.92 17.28 o 5 -9 0 21.65 16.58 14.65 o 6 -9 0 164.25 160.20 22.02 o 7 -9 0 94.46 95.28 20.48 o 8 -9 0 4.76 13.21 14.02 o 9 -9 0 60.04 54.96 20.01 o 0 -8 0 639.74 645.93 14.85 o 1 -8 0 423.72 440.58 20.87 o 2 -8 0 443.88 427.18 20.14 o 3 -8 0 1055.86 1131.87 68.55 o 4 -8 0 45.91 43.51 13.30 o 5 -8 0 4.37 1.32 10.84 o 6 -8 0 32.61 29.18 14.01 o 7 -8 0 79.70 62.02 17.61 o 8 -8 0 105.55 100.35 20.80 o 9 -8 0 79.91 112.33 24.26 o 1 -7 0 667.31 667.21 24.51 o 2 -7 0 586.27 581.49 22.72 o 3 -7 0 3059.35 3283.98 62.76 o 4 -7 0 392.21 403.91 26.32 o 5 -7 0 518.89 481.94 32.36 o 6 -7 0 218.75 222.47 25.18 o 7 -7 0 118.72 127.62 20.86 o 8 -7 0 54.90 52.38 17.06 o 9 -7 0 6.39 13.86 16.77 o 0 -6 0 1153.10 1144.35 20.72 o 1 -6 0 171.69 171.00 13.74 o 2 -6 0 4248.07 4370.35 93.76 o 3 -6 0 1483.10 1486.64 73.81 o 4 -6 0 80.40 71.84 14.46 o 5 -6 0 214.88 207.57 21.98 o 6 -6 0 127.20 123.26 21.17 o 7 -6 0 240.93 263.88 36.16 o 8 -6 0 36.78 45.89 15.97 o 9 -6 0 22.47 21.07 19.56 o 1 -5 0 9631.02 9540.73 101.08 o 2 -5 0 198.94 171.65 19.35 o 3 -5 0 1796.53 1783.25 98.79 o 4 -5 0 123.32 152.10 16.79 o 5 -5 0 151.30 129.92 17.91 o 6 -5 0 871.92 790.62 52.16 o 7 -5 0 33.42 39.76 15.32 o 8 -5 0 155.22 189.65 26.54 o 9 -5 0 41.79 58.66 18.23 o 0 -4 0 12120.61 11954.89 195.46 o 1 -4 0 7166.78 7118.03 82.20 o 2 -4 0 1096.52 1065.87 44.58 o 3 -4 0 1563.89 1594.22 41.82 o 4 -4 0 1009.66 1002.91 39.39 o 5 -4 0 226.04 245.17 22.56 o 6 -4 0 539.95 487.33 35.29 o 7 -4 0 55.06 51.12 21.25 o 8 -4 0 25.45 39.93 28.05 o 9 -4 0 39.97 63.76 18.79 o 1 -3 0 829.13 738.16 16.80 o 2 -3 0 4184.49 4124.81 224.58 o 3 -3 0 1480.23 1523.94 62.90 o 4 -3 0 443.67 465.33 28.52 o 5 -3 0 664.90 533.85 32.22 o 6 -3 0 342.28 312.11 28.38 o 7 -3 0 27.65 34.03 15.66 o 8 -3 0 40.96 61.78 17.56 o 9 -3 0 62.27 89.42 20.66 o 1 -2 0 108.93 92.37 7.05 o 2 -2 0 3210.06 3138.81 138.56 o 3 -2 0 105.13 97.02 11.63 o 4 -2 0 366.90 413.03 25.12 o 5 -2 0 77.89 90.64 15.76 o 6 -2 0 886.95 856.88 43.97 o 7 -2 0 56.15 62.37 17.76 o 8 -2 0 2.98 18.64 13.69 o 9 -2 0 0.11 7.85 25.23 o 1 -1 0 4103.21 4016.49 107.07 o 2 -1 0 849.68 776.85 58.19 o 3 -1 0 320.54 321.42 18.80 o 4 -1 0 802.24 813.72 34.20 o 5 -1 0 82.65 80.50 20.35 o 6 -1 0 24.38 33.99 14.88 o 7 -1 0 249.85 243.89 26.97 o 8 -1 0 82.92 93.08 18.96 o 9 -1 0 11.54 15.93 13.51 o 1 0 0 945.75 876.33 23.01 o 2 0 0 176.10 164.67 8.51 o 3 0 0 270.85 263.07 17.16 o 4 0 0 82.38 73.39 13.25 o 5 0 0 158.70 176.12 19.68 o 6 0 0 33.89 48.15 15.26 o 7 0 0 232.18 220.82 25.79 o 8 0 0 1.49 32.32 14.89 o 9 0 0 13.33 18.26 17.77 o 1 1 0 4117.67 3983.13 62.01 o 2 1 0 845.56 798.03 35.91 o 3 1 0 319.66 328.64 13.99 o 4 1 0 808.99 849.61 34.20 o 5 1 0 76.32 75.87 14.75 o 6 1 0 23.68 26.60 13.08 o 7 1 0 252.78 240.86 25.99 o 8 1 0 81.89 85.58 20.18 o 9 1 0 12.30 25.55 24.80 o 0 2 0 536.05 625.57 18.86 o 1 2 0 103.74 79.93 17.04 o 2 2 0 3221.15 3294.48 59.73 o 3 2 0 104.78 92.93 8.57 o 4 2 0 355.89 373.89 17.53 o 5 2 0 77.61 87.00 23.79 o 6 2 0 878.18 876.55 48.46 o 7 2 0 57.77 66.54 17.38 o 8 2 0 3.04 8.49 11.84 o 9 2 0 0.09 16.41 15.21 o 1 3 0 808.18 797.03 39.56 o 2 3 0 4199.44 4205.49 72.87 o 3 3 0 1471.98 1508.88 34.73 o 4 3 0 440.99 433.82 18.89 o 5 3 0 672.08 635.48 31.70 o 6 3 0 338.19 357.48 29.54 o 7 3 0 28.73 26.69 13.38 o 8 3 0 38.48 46.41 16.63 o 9 3 0 62.85 95.14 29.27 o 0 4 0 12050.19 12444.71 207.27 o 1 4 0 7199.56 7311.07 216.39 o 2 4 0 1103.94 858.37 248.17 o 3 4 0 1574.78 1596.15 43.24 o 4 4 0 1000.69 945.43 27.39 o 5 4 0 226.41 237.15 20.65 o 6 4 0 546.56 533.53 30.10 o 7 4 0 58.62 54.08 15.42 o 8 4 0 24.98 6.82 17.32 o 9 4 0 39.49 73.35 28.06 o 1 5 0 9565.26 9940.66 272.19 o 2 5 0 192.10 192.36 7.88 o 3 5 0 1792.78 1900.15 101.35 o 4 5 0 123.05 134.65 9.15 o 5 5 0 147.32 134.54 10.57 o 6 5 0 866.97 884.03 26.76 o 7 5 0 33.45 41.28 20.93 o 8 5 0 154.82 179.91 24.91 o 9 5 0 41.96 35.85 18.23 o 0 6 0 1170.32 1221.07 19.07 o 1 6 0 175.66 175.50 10.48 o 2 6 0 4229.92 4619.43 170.15 o 3 6 0 1454.17 1244.89 330.16 o 4 6 0 84.66 82.45 8.99 o 5 6 0 215.18 215.07 13.07 o 6 6 0 129.82 139.01 12.38 o 7 6 0 241.97 255.92 31.52 o 8 6 0 36.12 70.36 17.61 o 9 6 0 23.09 49.18 18.33 o 1 7 0 682.23 637.71 101.60 o 2 7 0 577.14 629.66 14.84 o 3 7 0 3072.39 3525.16 187.35 o 4 7 0 399.67 376.97 74.26 o 5 7 0 515.21 547.73 34.49 o 6 7 0 222.21 225.11 15.13 o 7 7 0 117.64 124.28 15.32 o 8 7 0 56.02 93.71 21.01 o 9 7 0 5.82 24.00 16.95 o 0 8 0 650.74 683.11 16.95 o 1 8 0 416.06 294.56 102.13 o 2 8 0 449.07 474.00 17.27 o 3 8 0 1030.51 1160.06 33.83 o 4 8 0 48.87 41.40 8.80 o 5 8 0 4.33 11.33 6.50 o 6 8 0 32.06 36.27 10.49 o 7 8 0 81.75 85.73 13.42 o 8 8 0 105.06 118.19 21.25 o 9 8 0 79.67 132.72 23.45 o 1 9 0 192.22 142.68 55.86 o 2 9 0 1078.30 1135.25 30.53 o 3 9 0 274.92 312.83 12.04 o 4 9 0 147.44 138.48 10.27 o 5 9 0 23.08 20.10 7.01 o 6 9 0 168.30 177.45 17.16 o 7 9 0 93.01 98.16 15.50 o 8 9 0 5.17 41.54 21.94 o 9 9 0 60.50 74.86 20.31 o 0 10 0 2154.27 2124.21 62.68 o 1 10 0 337.20 267.40 88.53 o 2 10 0 213.23 235.50 9.12 o 3 10 0 895.66 866.65 19.39 o 4 10 0 142.36 154.78 12.14 o 5 10 0 174.36 183.17 12.89 o 6 10 0 6.84 5.91 8.03 o 7 10 0 3.85 24.13 9.96 o 8 10 0 27.87 67.10 17.40 o 9 10 0 35.24 69.55 21.02 o 1 11 0 932.65 731.42 184.39 o 2 11 0 696.61 777.50 15.59 o 3 11 0 391.30 416.37 13.83 o 4 11 0 274.93 260.80 13.06 o 5 11 0 120.76 131.43 12.44 o 6 11 0 33.02 40.85 10.72 o 7 11 0 127.11 110.72 17.25 o 8 11 0 26.21 40.83 13.24 o 9 11 0 2.24 -12.55 22.46 o 0 12 0 3058.80 3248.06 64.78 o 1 12 0 231.39 239.60 12.30 o 2 12 0 449.21 455.02 18.82 o 3 12 0 1110.02 1130.37 29.39 o 4 12 0 366.14 364.06 15.11 o 5 12 0 399.29 384.73 21.69 o 6 12 0 23.66 38.88 10.72 o 7 12 0 67.90 103.37 14.88 o 8 12 0 33.38 28.94 14.58 o 9 12 0 21.46 22.19 30.93 o 1 13 0 2160.31 2401.62 38.55 o 2 13 0 250.31 243.40 13.12 o 3 13 0 18.55 28.58 5.60 o 4 13 0 97.58 104.48 9.31 o 5 13 0 125.70 131.76 14.46 o 6 13 0 29.38 32.56 10.67 o 7 13 0 130.11 150.30 22.35 o 8 13 0 70.94 82.83 18.71 o 9 13 0 21.96 41.66 36.66 o 0 14 0 1530.04 1665.93 47.41 o 1 14 0 524.96 522.71 19.05 o 2 14 0 764.42 746.48 22.58 o 3 14 0 393.64 372.28 13.45 o 4 14 0 206.28 214.44 16.34 o 5 14 0 3.73 1.48 9.79 o 6 14 0 149.61 142.42 20.17 o 7 14 0 239.68 230.89 26.89 o 8 14 0 14.91 27.89 15.69 o 1 15 0 284.79 290.14 16.49 o 2 15 0 366.90 381.37 17.29 o 3 15 0 161.18 141.49 13.67 o 4 15 0 16.35 13.55 10.80 o 5 15 0 38.61 37.13 13.14 o 6 15 0 297.90 284.86 28.01 o 7 15 0 50.14 35.70 14.87 o 8 15 0 46.50 53.45 16.93 o 0 16 0 247.61 240.09 21.02 o 1 16 0 457.72 441.93 19.16 o 2 16 0 395.21 369.48 17.63 o 3 16 0 210.05 212.94 16.60 o 4 16 0 133.75 100.01 17.94 o 5 16 0 173.83 155.01 21.40 o 6 16 0 256.54 291.86 29.17 o 7 16 0 44.87 65.53 17.35 o 8 16 0 16.09 14.64 16.34 o 1 17 0 17.83 21.13 7.68 o 2 17 0 1938.44 1900.63 39.48 o 3 17 0 645.31 618.75 26.84 o 4 17 0 21.62 17.38 11.44 o 5 17 0 291.92 249.46 26.07 o 6 17 0 12.09 16.27 12.57 o 7 17 0 3.21 12.91 14.15 o 8 17 0 71.89 75.86 20.19 o 0 18 0 36.97 22.93 11.51 o 1 18 0 213.20 206.63 14.88 o 2 18 0 520.46 513.15 21.73 o 3 18 0 166.86 174.96 16.31 o 4 18 0 10.58 14.18 12.06 o 5 18 0 30.77 43.75 14.56 o 6 18 0 28.71 27.46 19.87 o 7 18 0 107.41 110.06 29.31 o 8 18 0 0.08 4.62 19.35 o 1 19 0 565.42 555.01 23.26 o 2 19 0 639.16 572.66 23.55 o 3 19 0 166.63 153.93 16.96 o 4 19 0 44.30 51.01 14.72 o 5 19 0 176.13 172.51 23.33 o 6 19 0 120.88 117.05 20.86 o 7 19 0 1.33 7.21 13.03 o 0 20 0 171.99 158.25 19.17 o 1 20 0 370.24 363.95 19.71 o 2 20 0 32.17 39.15 10.79 o 3 20 0 602.51 571.86 28.26 o 4 20 0 70.35 71.96 16.69 o 5 20 0 67.32 87.05 18.31 o 6 20 0 62.02 66.71 19.11 o 7 20 0 45.05 68.65 20.93 o 1 21 0 633.81 649.47 66.46 o 2 21 0 110.25 92.64 11.82 o 3 21 0 135.58 124.00 20.32 o 4 21 0 3.16 5.05 13.17 o 5 21 0 14.52 24.24 14.38 o 6 21 0 61.62 92.44 21.82 o 7 21 0 5.07 22.03 18.02 o 0 22 0 61.41 48.02 14.33 o 1 22 0 26.19 39.08 9.82 o 2 22 0 100.12 91.31 11.92 o 3 22 0 355.05 358.21 31.65 o 4 22 0 440.04 383.21 34.31 o 5 22 0 0.03 1.93 14.09 o 6 22 0 22.15 35.00 19.83 o 1 23 0 330.80 308.68 23.73 o 2 23 0 23.12 17.92 9.86 o 3 23 0 139.46 134.84 21.57 o 4 23 0 67.02 87.55 19.32 o 5 23 0 153.78 178.39 26.92 o 6 23 0 14.65 19.40 22.31 o 0 24 0 341.12 311.30 28.16 o 1 24 0 276.63 284.04 19.05 o 2 24 0 200.61 174.99 15.54 o 3 24 0 180.32 164.83 23.41 o 4 24 0 10.81 12.24 14.94 o 5 24 0 11.79 10.70 16.05 o 6 24 0 77.74 72.19 23.55 o 1 25 0 17.89 25.47 9.64 o 2 25 0 85.64 83.47 14.85 o 3 25 0 60.54 35.31 15.32 o 4 25 0 2.31 13.66 15.65 o 5 25 0 49.49 78.76 21.63 o 0 26 0 817.53 825.34 60.32 o 1 26 0 268.01 279.15 19.64 o 2 26 0 60.05 60.82 12.96 o 3 26 0 258.71 233.83 41.95 o 4 26 0 25.60 15.57 17.12 o 5 26 0 11.48 22.04 27.66 o 1 27 0 129.52 153.27 15.78 o 2 27 0 55.74 57.04 13.89 o 3 27 0 27.49 34.31 14.54 o 4 27 0 20.00 27.16 17.27 o 0 28 0 61.99 59.04 17.74 o 1 28 0 3.17 14.80 10.68 o 2 28 0 138.89 114.75 17.46 o 3 28 0 67.97 83.14 29.89 o 4 28 0 178.73 158.17 28.84 o 1 29 0 105.88 93.35 16.61 o 2 29 0 132.29 151.42 24.68 o 3 29 0 33.36 37.13 35.89 o 0 30 0 12.76 20.07 16.27 o 1 30 0 177.37 150.31 19.97 o 2 30 0 35.80 38.30 18.55 o -3 -29 1 77.16 100.87 52.70 o 2 -29 1 41.22 46.54 42.27 o -4 -28 1 130.87 176.40 52.91 o -3 -28 1 49.79 35.53 43.74 o 2 -28 1 108.46 102.75 46.55 o 3 -28 1 227.85 371.01 68.29 o -5 -27 1 36.87 56.51 49.63 o -4 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