#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:37:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181076 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/56/2215677.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_2215677_Fobs loop_ _publ_author_name 'Li, Jikun' 'Ma, Chunlin' 'He, Guofang' _publ_section_title ; 2-{[4-(Trimethylstannylthio)phenylimino]methyl}phenol ; _journal_coeditor_code TK2193 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2498 _journal_volume 63 _journal_year 2007 _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 96.254 _cell_angle_gamma 90.000 _cell_length_a 11.1385 _cell_length_b 6.4148 _cell_length_c 24.4905 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file tk2193Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070616e in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.08 _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 2 0 0 38688.46 30594.08 591.41 o 4 0 0 4.83 1.89 5.50 o 6 0 0 2962.03 3050.82 70.92 o 8 0 0 3739.22 3788.97 89.40 o 10 0 0 1288.48 1241.52 55.30 o 12 0 0 440.71 466.80 55.38 o 1 1 0 151.06 117.73 8.74 o 2 1 0 28.80 25.38 4.38 o 3 1 0 8496.12 8805.36 130.11 o 4 1 0 22052.75 20813.25 287.39 o 5 1 0 11.63 17.51 8.34 o 6 1 0 12800.74 12509.49 178.30 o 7 1 0 54.07 75.55 12.14 o 8 1 0 1709.04 1564.43 36.80 o 9 1 0 18.51 3.64 11.37 o 10 1 0 145.58 147.11 24.91 o 11 1 0 0.06 38.19 19.72 o 12 1 0 264.38 318.83 42.24 o 13 1 0 3.08 -3.82 30.93 o 0 2 0 20213.06 20208.29 680.85 o 1 2 0 2859.10 2999.88 100.81 o 2 2 0 14689.40 14697.51 367.24 o 3 2 0 22.77 19.66 10.84 o 4 2 0 743.76 811.82 24.16 o 5 2 0 305.59 399.82 15.70 o 6 2 0 1287.30 1338.03 27.74 o 7 2 0 337.04 350.14 17.96 o 8 2 0 1236.30 1263.49 37.34 o 9 2 0 316.88 327.34 24.48 o 10 2 0 1004.53 1039.57 70.15 o 11 2 0 60.59 52.90 31.03 o 12 2 0 402.99 507.28 76.87 o 1 3 0 224.25 267.36 24.78 o 2 3 0 6569.57 6897.20 292.33 o 3 3 0 2171.69 2209.59 48.44 o 4 3 0 6498.15 6319.23 131.52 o 5 3 0 60.21 86.38 17.10 o 6 3 0 5770.90 5590.62 109.13 o 7 3 0 37.66 51.35 14.75 o 8 3 0 661.03 654.81 34.63 o 9 3 0 25.20 29.37 22.94 o 10 3 0 127.36 125.56 27.94 o 11 3 0 13.43 85.74 34.14 o 12 3 0 172.67 217.08 45.23 o 0 4 0 4152.02 4100.76 167.02 o 1 4 0 1615.35 1618.81 59.63 o 2 4 0 3587.40 3537.18 105.37 o 3 4 0 579.99 567.92 31.73 o 4 4 0 26.60 50.12 13.98 o 5 4 0 31.10 97.70 14.38 o 6 4 0 225.54 292.01 29.65 o 7 4 0 500.41 522.00 35.78 o 8 4 0 161.21 208.15 29.71 o 9 4 0 474.53 498.57 40.61 o 10 4 0 337.42 395.75 38.70 o 11 4 0 21.54 3.97 25.89 o 1 5 0 142.22 190.22 30.80 o 2 5 0 593.34 491.88 36.39 o 3 5 0 694.39 685.93 34.60 o 4 5 0 1903.14 1850.09 96.07 o 5 5 0 378.04 400.22 40.32 o 6 5 0 827.66 834.69 51.27 o 7 5 0 20.07 -2.57 22.29 o 8 5 0 77.20 123.51 29.10 o 9 5 0 5.32 23.98 24.92 o 10 5 0 47.23 61.63 28.18 o 0 6 0 628.69 636.81 62.52 o 1 6 0 310.60 337.31 41.54 o 2 6 0 373.37 470.29 34.28 o 3 6 0 41.18 80.05 23.74 o 4 6 0 58.54 98.86 46.64 o 5 6 0 37.20 25.29 31.09 o 6 6 0 27.70 -14.71 33.04 o 7 6 0 140.27 111.19 39.41 o 8 6 0 74.02 100.27 38.46 o 1 7 0 12.88 31.35 40.96 o 2 7 0 158.82 216.75 58.86 o 4 7 0 160.77 149.47 55.57 o 5 7 0 95.49 56.29 37.54 o -11 0 1 1011.43 987.55 51.64 o -9 0 1 407.69 409.38 30.07 o -7 0 1 2422.56 2266.06 83.31 o -5 0 1 7318.92 7266.72 149.57 o -3 0 1 46023.27 39735.91 1470.82 o -1 0 1 2896.86 3162.16 111.45 o 1 0 1 523.18 580.86 24.56 o 3 0 1 3200.72 3609.57 75.12 o 5 0 1 17616.67 17194.12 338.78 o 7 0 1 8809.00 9485.35 195.97 o 9 0 1 471.06 422.30 62.88 o 11 0 1 3.34 10.86 22.55 o 13 0 1 0.15 -20.53 40.31 o -13 1 1 0.28 -36.32 27.34 o -12 1 1 0.59 59.99 30.60 o -11 1 1 92.02 131.33 31.99 o -10 1 1 76.97 78.47 18.85 o -9 1 1 453.89 459.63 20.16 o -8 1 1 149.12 143.67 14.44 o -7 1 1 7025.44 7091.24 106.91 o -6 1 1 2223.65 2353.58 55.44 o -5 1 1 5625.13 5752.63 85.42 o -4 1 1 1028.08 1052.48 26.74 o -3 1 1 12.04 14.51 6.34 o -2 1 1 7592.38 7943.75 121.19 o -1 1 1 6925.19 7386.19 126.83 o 0 1 1 3733.24 4345.23 86.27 o 1 1 1 75310.48 44873.18 1702.47 o 2 1 1 2856.26 3022.94 54.09 o 3 1 1 7026.48 7272.31 112.12 o 4 1 1 159.31 225.10 33.80 o 5 1 1 3760.94 3648.97 56.88 o 6 1 1 266.11 386.31 23.53 o 7 1 1 230.48 205.12 15.66 o 8 1 1 235.87 281.36 17.14 o 9 1 1 450.95 426.32 19.53 o 10 1 1 89.73 77.62 20.17 o 11 1 1 1276.67 1239.67 47.72 o 12 1 1 0.24 1.45 19.81 o 13 1 1 350.95 459.12 71.82 o -12 2 1 0.04 0.42 42.73 o -11 2 1 1034.26 943.41 78.21 o -10 2 1 106.90 135.06 25.28 o -9 2 1 635.55 601.86 27.23 o -8 2 1 0.54 17.04 12.24 o -7 2 1 447.13 390.02 18.13 o -6 2 1 191.98 313.44 14.84 o -5 2 1 4424.64 4358.94 74.39 o -4 2 1 14.02 51.05 13.28 o -3 2 1 6412.69 6252.31 122.80 o -2 2 1 2785.53 2959.43 55.87 o -1 2 1 18186.81 17382.39 415.86 o 0 2 1 388.56 335.53 18.19 o 1 2 1 12079.88 11749.88 264.26 o 2 2 1 156.82 224.73 15.19 o 3 2 1 1522.07 1553.35 37.50 o 4 2 1 1128.57 1099.57 26.89 o 5 2 1 8595.75 8928.29 154.85 o 6 2 1 18.54 41.60 10.88 o 7 2 1 4556.48 4711.05 93.79 o 8 2 1 164.02 140.27 17.98 o 9 2 1 544.82 500.11 25.05 o 10 2 1 81.51 97.28 19.29 o 11 2 1 0.36 -17.29 24.51 o 12 2 1 19.83 63.66 36.28 o -12 3 1 4.40 8.31 32.40 o -11 3 1 46.34 42.84 27.86 o -10 3 1 426.79 447.60 37.65 o -9 3 1 594.72 536.39 41.00 o -8 3 1 559.87 531.94 32.34 o -7 3 1 2414.62 2534.30 59.51 o -6 3 1 437.36 465.98 19.42 o -5 3 1 7314.18 7057.21 116.45 o -4 3 1 54.27 71.26 11.05 o -3 3 1 39.60 40.14 16.02 o -2 3 1 18.56 30.48 22.82 o -1 3 1 18683.73 19144.85 462.31 o 0 3 1 621.07 709.85 74.21 o 1 3 1 10772.55 10942.38 271.56 o 2 3 1 1675.97 1810.62 93.65 o 3 3 1 8293.58 7884.93 140.27 o 4 3 1 999.29 939.29 43.51 o 5 3 1 1356.92 1556.38 43.58 o 6 3 1 3.54 80.75 17.47 o 7 3 1 2.15 1.43 13.54 o 8 3 1 409.17 432.45 25.42 o 9 3 1 266.50 291.43 31.86 o 10 3 1 313.20 323.26 34.27 o 11 3 1 567.94 610.72 49.34 o 12 3 1 1.94 19.68 30.92 o -11 4 1 303.49 311.33 37.71 o -10 4 1 13.88 60.31 26.96 o -9 4 1 158.07 203.42 30.78 o -8 4 1 60.45 64.04 22.76 o -7 4 1 173.47 227.04 29.40 o -6 4 1 6.92 16.48 17.68 o -5 4 1 1917.60 1881.96 43.11 o -4 4 1 1143.34 1108.78 33.94 o -3 4 1 2673.30 2497.97 65.18 o -2 4 1 1031.83 931.82 78.86 o -1 4 1 3576.02 3631.54 140.41 o 0 4 1 152.88 128.11 22.58 o 1 4 1 1390.21 1464.29 107.91 o 2 4 1 137.49 199.37 27.37 o 3 4 1 455.72 455.66 25.65 o 4 4 1 301.11 329.46 21.29 o 5 4 1 3186.40 3174.80 137.34 o 6 4 1 72.73 99.70 18.16 o 7 4 1 2832.85 2765.94 80.74 o 8 4 1 116.31 77.75 31.73 o 9 4 1 635.37 612.61 38.21 o 10 4 1 56.25 78.08 28.10 o 11 4 1 19.33 -0.21 26.05 o -10 5 1 27.14 61.93 29.36 o -9 5 1 156.49 188.85 34.07 o -8 5 1 277.75 270.52 34.21 o -7 5 1 401.50 468.31 50.85 o -6 5 1 82.54 100.57 31.14 o -5 5 1 848.89 718.00 47.59 o -4 5 1 18.49 37.31 18.73 o -3 5 1 49.13 82.30 17.42 o -2 5 1 6.66 9.23 16.89 o -1 5 1 478.12 478.87 35.00 o 0 5 1 191.51 197.52 30.83 o 1 5 1 1927.82 1901.86 71.44 o 2 5 1 659.46 646.45 40.23 o 3 5 1 1855.70 1861.09 57.68 o 4 5 1 381.99 437.82 40.50 o 5 5 1 655.98 669.81 65.12 o 6 5 1 7.44 26.90 21.63 o 7 5 1 103.99 135.12 29.02 o 8 5 1 144.78 157.59 30.37 o 9 5 1 73.01 114.96 32.49 o -8 6 1 50.01 35.05 34.63 o -7 6 1 11.49 -14.09 30.39 o -6 6 1 2.96 -1.18 31.84 o -5 6 1 233.59 261.26 43.97 o -4 6 1 366.61 461.98 48.01 o -3 6 1 712.35 737.04 48.07 o -2 6 1 1004.25 944.62 44.59 o -1 6 1 1080.17 1048.80 56.94 o 0 6 1 58.13 106.62 32.05 o 1 6 1 360.92 428.99 84.62 o 2 6 1 6.15 23.61 39.23 o 3 6 1 71.07 131.96 33.84 o 4 6 1 57.02 83.73 47.69 o 5 6 1 480.80 552.49 50.17 o 6 6 1 44.10 49.29 52.10 o 7 6 1 231.33 305.41 47.77 o 8 6 1 8.76 -0.62 33.78 o -5 7 1 60.04 48.72 37.22 o -4 7 1 34.04 22.26 42.17 o -3 7 1 4.03 49.43 46.82 o -2 7 1 80.29 50.42 45.40 o -1 7 1 145.77 151.45 54.64 o 0 7 1 15.83 15.14 28.61 o 1 7 1 152.93 158.98 39.18 o 2 7 1 195.54 207.88 56.50 o 4 7 1 105.00 93.83 46.83 o 5 7 1 128.56 132.30 46.60 o -12 0 2 158.35 162.19 34.10 o -10 0 2 42.29 38.58 34.42 o -8 0 2 882.66 847.28 32.02 o -6 0 2 21353.10 20581.82 405.63 o -4 0 2 4303.77 4242.96 89.78 o -2 0 2 812.88 1127.71 46.50 o 0 0 2 32.66 49.80 7.75 o 2 0 2 27195.31 25349.16 887.55 o 4 0 2 7036.58 7249.09 216.68 o 6 0 2 6317.51 6353.13 133.69 o 8 0 2 474.91 390.59 41.40 o 10 0 2 85.27 82.65 24.89 o 12 0 2 831.57 784.54 69.40 o -13 1 2 4.63 -27.32 29.26 o -12 1 2 461.15 578.56 53.37 o -11 1 2 10.14 41.02 26.48 o -10 1 2 1521.10 1517.66 43.69 o -9 1 2 100.83 86.11 13.96 o -8 1 2 1343.30 1364.63 30.30 o -7 1 2 341.27 368.19 15.56 o -6 1 2 38.04 69.28 23.95 o -5 1 2 14.97 58.71 9.32 o -4 1 2 143.14 232.03 15.08 o -3 1 2 8625.39 9295.40 130.88 o -2 1 2 34002.35 28464.51 814.49 o -1 1 2 1499.70 1691.12 83.00 o 0 1 2 40478.88 31132.87 2339.95 o 1 1 2 244.87 275.27 8.87 o 2 1 2 12177.19 12854.69 377.66 o 3 1 2 378.83 398.44 12.29 o 4 1 2 133.37 138.90 11.48 o 5 1 2 29.95 54.07 12.98 o 6 1 2 5680.37 5835.00 87.80 o 7 1 2 9.01 39.21 10.64 o 8 1 2 2857.73 2851.04 56.41 o 9 1 2 156.12 149.83 21.71 o 10 1 2 680.48 607.17 31.99 o 11 1 2 4.24 14.67 19.77 o 12 1 2 218.32 239.32 30.86 o -12 2 2 84.17 96.18 35.40 o -11 2 2 6.62 64.25 30.42 o -10 2 2 59.45 48.07 22.26 o -9 2 2 106.50 138.90 23.40 o -8 2 2 586.84 613.92 22.71 o -7 2 2 343.54 323.56 15.57 o -6 2 2 9738.72 9701.63 153.76 o -5 2 2 1674.58 1704.19 35.31 o -4 2 2 13791.22 13832.04 246.49 o -3 2 2 8.89 18.91 5.91 o -2 2 2 1638.46 1570.62 48.77 o -1 2 2 20.90 28.02 12.68 o 0 2 2 7314.96 8695.78 213.83 o 1 2 2 2.63 1.95 6.72 o 2 2 2 5573.67 5816.17 102.47 o 3 2 2 2541.97 2375.04 47.39 o 4 2 2 7332.26 7586.51 132.64 o 5 2 2 133.18 121.79 10.64 o 6 2 2 7806.93 8001.59 130.93 o 7 2 2 32.15 85.68 14.82 o 8 2 2 1062.37 1018.07 33.72 o 9 2 2 15.69 8.77 13.86 o 10 2 2 192.88 215.58 27.47 o 11 2 2 31.23 51.93 28.36 o 12 2 2 378.50 405.88 49.05 o -12 3 2 206.03 223.55 44.77 o -11 3 2 0.08 31.38 27.34 o -10 3 2 860.90 897.44 55.10 o -9 3 2 378.93 424.87 35.87 o -8 3 2 509.65 550.22 32.54 o -7 3 2 432.52 456.45 33.49 o -6 3 2 240.25 268.82 18.05 o -5 3 2 10.56 63.97 12.66 o -4 3 2 368.65 336.45 15.83 o -3 3 2 1341.52 1300.60 33.45 o -2 3 2 744.89 600.23 24.73 o -1 3 2 334.07 326.48 24.22 o 0 3 2 10790.55 10544.77 262.37 o 1 3 2 15.48 25.36 13.90 o 2 3 2 10902.25 10564.77 212.00 o 3 3 2 236.47 278.99 20.25 o 4 3 2 201.40 261.79 16.70 o 5 3 2 93.67 240.19 39.64 o 6 3 2 1598.17 1655.09 49.88 o 7 3 2 27.16 84.61 16.82 o 8 3 2 1313.01 1244.63 39.89 o 9 3 2 59.95 37.90 21.83 o 10 3 2 512.39 510.96 34.44 o 11 3 2 3.22 22.03 31.01 o 12 3 2 162.63 193.45 41.50 o -11 4 2 1.01 -17.35 25.33 o -10 4 2 99.47 52.01 27.19 o -9 4 2 54.68 67.51 24.33 o -8 4 2 38.41 60.78 22.16 o -7 4 2 182.16 171.62 26.70 o -6 4 2 1265.84 1281.94 48.10 o -5 4 2 46.64 62.57 17.80 o -4 4 2 3992.21 3800.25 93.63 o -3 4 2 336.32 339.93 22.46 o -2 4 2 557.31 512.27 46.53 o -1 4 2 429.24 367.96 41.80 o 0 4 2 402.63 453.09 31.47 o 1 4 2 791.00 728.56 38.27 o 2 4 2 1326.03 1248.36 50.57 o 3 4 2 943.14 1026.60 32.61 o 4 4 2 3681.10 3485.87 82.50 o 5 4 2 236.90 318.22 26.74 o 6 4 2 1808.20 1860.73 50.63 o 7 4 2 34.75 99.39 19.83 o 8 4 2 330.64 387.30 36.33 o 9 4 2 57.37 64.29 26.53 o 10 4 2 44.08 60.37 27.13 o 11 4 2 26.80 60.63 28.98 o -10 5 2 313.77 372.79 42.90 o -9 5 2 109.69 119.37 30.44 o -8 5 2 438.91 474.90 51.01 o -7 5 2 59.32 91.58 30.57 o -6 5 2 36.42 29.94 30.25 o -5 5 2 0.01 -3.29 35.01 o -4 5 2 236.26 249.24 27.59 o -3 5 2 570.06 533.96 31.43 o -2 5 2 1582.07 1561.77 52.26 o -1 5 2 617.39 565.79 31.10 o 0 5 2 2913.90 2691.37 90.82 o 1 5 2 84.89 109.29 26.65 o 2 5 2 865.06 879.71 68.03 o 3 5 2 37.10 29.11 19.24 o 4 5 2 2.88 12.24 42.79 o 5 5 2 4.09 61.90 32.13 o 6 5 2 248.64 335.02 35.42 o 7 5 2 85.23 130.95 28.24 o 8 5 2 218.95 287.93 36.20 o 9 5 2 144.74 151.32 33.64 o -8 6 2 20.82 40.14 34.87 o -7 6 2 125.23 117.36 39.54 o -6 6 2 304.81 347.23 48.24 o -5 6 2 274.72 290.97 43.22 o -4 6 2 1039.25 1012.64 66.02 o -3 6 2 162.99 264.43 31.13 o -2 6 2 387.64 516.92 67.72 o -1 6 2 233.57 226.80 37.95 o 0 6 2 7.79 3.49 43.60 o 1 6 2 36.89 84.55 31.66 o 2 6 2 404.26 466.98 42.59 o 3 6 2 489.94 458.75 58.98 o 4 6 2 617.05 629.68 69.77 o 5 6 2 293.74 299.42 61.34 o 6 6 2 570.97 524.65 47.43 o 7 6 2 8.03 23.35 34.97 o 8 6 2 68.22 32.44 42.45 o -5 7 2 0.48 -16.08 33.29 o -4 7 2 52.30 124.41 52.28 o -3 7 2 201.91 211.73 54.58 o -2 7 2 100.69 166.56 36.43 o -1 7 2 491.56 452.07 48.99 o 0 7 2 266.21 296.07 62.95 o 1 7 2 114.32 68.16 48.19 o 2 7 2 208.31 229.46 59.10 o 3 7 2 38.41 -22.08 43.97 o 4 7 2 0.69 49.55 50.05 o 5 7 2 2.03 36.69 35.58 o -11 0 3 43.59 52.55 26.85 o -9 0 3 273.38 310.41 25.26 o -7 0 3 4171.04 4278.64 114.05 o -5 0 3 15691.04 16280.24 321.60 o -3 0 3 80703.27 60209.20 1588.82 o -1 0 3 11331.69 10368.84 255.52 o 1 0 3 38989.88 30379.68 703.52 o 3 0 3 15360.79 15097.29 353.18 o 5 0 3 1900.85 1915.19 46.68 o 7 0 3 0.81 -14.97 10.08 o 9 0 3 775.67 689.81 43.82 o 11 0 3 1246.96 1066.98 74.30 o -13 1 3 172.38 206.01 40.74 o -12 1 3 20.91 25.83 28.46 o -11 1 3 1212.12 1138.04 58.18 o -10 1 3 15.94 47.71 15.03 o -9 1 3 884.71 866.76 27.14 o -8 1 3 7.47 17.13 9.77 o -7 1 3 420.72 438.79 16.37 o -6 1 3 3300.06 3526.49 57.70 o -5 1 3 14858.75 14713.19 206.75 o -4 1 3 3902.30 3928.37 59.90 o -3 1 3 4244.54 4537.07 66.94 o -2 1 3 675.86 783.16 30.06 o -1 1 3 1804.21 1814.41 41.05 o 0 1 3 54.95 60.10 4.60 o 1 1 3 4968.39 5538.61 94.83 o 2 1 3 159.04 197.19 45.86 o 3 1 3 144.50 155.94 8.19 o 4 1 3 540.01 484.53 15.68 o 5 1 3 6620.90 6868.36 108.46 o 6 1 3 42.39 34.70 11.35 o 7 1 3 6665.16 6513.71 109.38 o 8 1 3 3.30 2.06 10.88 o 9 1 3 429.79 404.51 26.26 o 10 1 3 7.25 1.46 16.66 o 11 1 3 2.99 2.53 19.89 o 12 1 3 5.69 51.94 22.93 o -12 2 3 7.26 7.59 56.69 o -11 2 3 180.90 158.63 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