#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220799.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_2220799_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; Low-temperature redetermination of tribenzylchloridotin(IV) ; _journal_coeditor_code HB2901 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m238 _journal_volume 65 _journal_year 2009 _space_group_IT_number 146 _symmetry_space_group_name_Hall 'R 3' _symmetry_space_group_name_H-M 'R 3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 16.7985 _cell_length_b 16.7985 _cell_length_c 11.6875 _exptl_crystal_F_000 1284.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file hb2901Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 499.82 _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' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 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 0 -15 170.32 288.91 82.09 o 1 1 -15 256.82 264.94 60.10 o -1 2 -15 178.58 240.68 44.78 o -1 1 -14 9448.02 9898.88 206.86 o -3 2 -14 10696.17 11323.23 181.77 o 0 2 -14 9463.95 10315.01 152.00 o -5 3 -14 10979.94 11629.00 369.15 o -2 3 -14 10016.04 10778.92 178.76 o 1 3 -14 8804.75 8787.01 177.20 o -7 4 -14 10760.48 11381.20 220.71 o -4 4 -14 13103.12 13775.66 209.42 o -1 4 -14 9277.20 10097.58 173.64 o 2 4 -14 8612.75 9370.32 223.32 o -6 5 -14 9691.35 10598.90 183.77 o -3 5 -14 11848.68 13015.94 241.30 o 0 5 -14 9505.45 10269.20 180.03 o 3 5 -14 7715.68 8479.26 186.90 o -8 6 -14 8070.10 8480.49 165.70 o -5 6 -14 7327.78 7566.46 179.06 o -2 6 -14 12033.67 12528.93 241.37 o 1 6 -14 8040.36 8820.22 168.27 o -7 7 -14 5629.48 6417.93 167.55 o -4 7 -14 7362.11 8190.10 191.77 o -1 7 -14 9999.56 10549.78 319.21 o -6 8 -14 6112.81 6564.36 172.73 o -3 8 -14 6804.15 7436.19 187.05 o 0 1 -13 376.22 361.52 27.35 o -2 2 -13 109.76 129.57 23.08 o 1 2 -13 29.97 38.39 19.67 o -4 3 -13 328.41 291.45 36.18 o -1 3 -13 34.27 74.53 25.45 o 2 3 -13 157.77 185.33 37.36 o -6 4 -13 227.52 274.93 37.58 o -3 4 -13 495.00 516.45 74.63 o 0 4 -13 125.65 107.21 25.97 o 3 4 -13 155.58 193.36 34.77 o -8 5 -13 204.99 260.96 44.20 o -5 5 -13 2.45 -7.03 23.61 o -2 5 -13 145.17 103.04 34.44 o 1 5 -13 104.11 99.76 34.38 o 4 5 -13 149.45 111.91 36.59 o -10 6 -13 180.22 189.04 43.79 o -7 6 -13 182.51 138.61 37.11 o -4 6 -13 222.33 257.04 55.37 o -1 6 -13 294.41 312.04 38.85 o 2 6 -13 161.88 157.02 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10101.04 143.04 o 2 5 -12 5538.78 5866.34 119.41 o 5 5 -12 3519.12 3753.89 116.25 o -9 6 -12 5509.12 5922.95 146.73 o -6 6 -12 2423.37 2677.45 97.70 o -3 6 -12 9625.35 10220.13 224.55 o 0 6 -12 4591.05 4582.50 162.12 o 3 6 -12 3976.90 4284.12 155.52 o 6 6 -12 4732.32 5375.70 144.66 o -11 7 -12 4264.82 4344.27 129.99 o -8 7 -12 4738.70 5316.85 139.86 o -5 7 -12 2878.30 3077.07 106.70 o -2 7 -12 6881.08 7243.56 137.84 o 1 7 -12 3271.34 3818.30 171.46 o 4 7 -12 3854.48 3932.06 119.13 o -13 8 -12 3294.83 3627.33 123.23 o -10 8 -12 6255.80 6375.40 158.59 o -7 8 -12 3399.46 3780.16 168.84 o -4 8 -12 3907.66 4293.87 129.29 o -1 8 -12 4228.56 4514.08 95.71 o 2 8 -12 2967.29 3106.98 105.49 o 5 8 -12 4712.82 5261.20 143.01 o -12 9 -12 3957.33 4150.83 173.58 o -9 9 -12 3955.53 4260.48 131.35 o -6 9 -12 4696.60 4861.50 138.89 o -3 9 -12 3790.78 4272.33 169.24 o 0 9 -12 3077.04 2898.79 99.34 o 3 9 -12 3899.74 4263.35 152.05 o -11 10 -12 3490.10 3750.61 137.92 o -8 10 -12 3223.65 3504.52 120.32 o -5 10 -12 6512.64 7280.60 177.32 o -2 10 -12 3921.67 4447.81 246.41 o 1 10 -12 4402.59 5028.85 136.81 o -10 11 -12 2718.89 3076.30 115.99 o -7 11 -12 3416.03 3579.47 124.41 o -4 11 -12 6774.60 7465.40 184.82 o -1 11 -12 3041.61 3366.86 155.33 o -9 12 -12 3715.91 3949.37 132.31 o -6 12 -12 4324.82 5232.85 155.24 o -3 12 -12 5025.47 5528.58 161.89 o -8 13 -12 3438.47 3823.49 134.55 o -5 13 -12 2039.14 2156.73 116.02 o -1 1 -11 277.56 315.82 21.53 o -3 2 -11 232.15 246.72 23.55 o 0 2 -11 1229.23 1290.19 38.66 o -5 3 -11 431.94 467.17 43.05 o -2 3 -11 739.67 810.34 35.31 o 1 3 -11 263.28 231.66 29.66 o -7 4 -11 203.96 251.34 38.41 o -4 4 -11 515.78 558.47 38.24 o -1 4 -11 394.66 416.55 25.95 o 2 4 -11 1020.87 1049.98 50.90 o -9 5 -11 19.78 -0.82 26.95 o -6 5 -11 7.36 -31.89 21.26 o -3 5 -11 829.39 849.08 45.91 o 0 5 -11 26.95 21.95 21.99 o 3 5 -11 67.56 41.12 27.12 o -11 6 -11 462.42 545.17 52.76 o -8 6 -11 62.62 43.86 30.01 o -5 6 -11 93.36 84.04 31.56 o -2 6 -11 568.83 632.75 37.09 o 1 6 -11 2.44 -28.65 25.85 o 4 6 -11 97.68 78.21 32.00 o -13 7 -11 193.35 221.12 44.63 o -10 7 -11 155.80 220.90 40.96 o -7 7 -11 626.91 568.01 51.78 o -4 7 -11 253.21 258.62 65.48 o -1 7 -11 171.89 169.95 33.12 o 2 7 -11 286.80 341.52 41.34 o 5 7 -11 118.85 78.49 34.72 o -15 8 -11 201.72 161.30 44.54 o -12 8 -11 20.41 47.85 33.67 o -9 8 -11 459.36 399.85 48.17 o -6 8 -11 248.79 325.66 44.48 o -3 8 -11 324.73 335.44 36.02 o 0 8 -11 315.85 375.56 70.62 o 3 8 -11 23.50 12.68 27.56 o 6 8 -11 94.05 66.61 43.16 o -14 9 -11 227.34 180.45 43.81 o -11 9 -11 319.59 299.96 45.81 o -8 9 -11 277.42 256.67 42.44 o -5 9 -11 11.90 -0.85 32.47 o -2 9 -11 555.96 551.23 37.88 o 1 9 -11 408.36 450.00 40.93 o 4 9 -11 16.46 5.77 29.72 o -13 10 -11 38.02 46.45 34.06 o -10 10 -11 254.30 265.74 80.29 o -7 10 -11 80.70 75.64 33.80 o -4 10 -11 274.36 341.07 48.16 o -1 10 -11 38.06 26.26 27.44 o 2 10 -11 137.73 152.98 37.97 o -12 11 -11 119.87 136.27 40.62 o -9 11 -11 160.11 195.72 42.88 o -6 11 -11 132.82 161.76 41.56 o -3 11 -11 81.56 140.60 39.23 o 0 11 -11 103.59 91.29 34.66 o 3 11 -11 96.91 155.56 39.47 o -11 12 -11 111.74 120.38 40.77 o -8 12 -11 195.25 240.57 51.41 o -5 12 -11 69.75 52.55 35.30 o -2 12 -11 8.65 16.72 36.52 o 1 12 -11 138.42 120.90 96.88 o -13 13 -11 64.64 76.99 40.03 o -10 13 -11 45.57 52.97 45.06 o -7 13 -11 133.50 102.74 40.00 o -4 13 -11 471.01 586.58 63.66 o -1 13 -11 101.46 242.27 91.15 o -9 14 -11 51.98 -13.92 44.59 o -6 14 -11 8.75 2.06 33.71 o -3 14 -11 92.68 37.10 44.36 o -8 15 -11 157.31 194.84 48.45 o 0 1 -10 34575.25 36250.30 264.44 o -2 2 -10 21552.52 22831.63 183.98 o 1 2 -10 16434.01 16998.23 161.02 o -4 3 -10 30291.33 31591.29 275.22 o -1 3 -10 27355.12 28421.90 218.80 o 2 3 -10 27870.72 29005.70 344.92 o -6 4 -10 26832.40 27737.69 342.71 o -3 4 -10 36701.20 39124.76 329.93 o 0 4 -10 21094.69 22374.78 215.42 o 3 4 -10 20491.91 20872.89 278.44 o -8 5 -10 19184.78 20543.65 284.35 o -5 5 -10 18906.70 19697.28 223.33 o -2 5 -10 41171.59 43364.92 330.85 o 1 5 -10 27661.38 28808.37 340.75 o 4 5 -10 13448.15 14679.96 226.40 o -10 6 -10 18341.40 19344.95 280.15 o -7 6 -10 21712.89 22873.85 306.85 o -4 6 -10 20400.22 21322.35 249.24 o -1 6 -10 28540.06 29264.51 300.06 o 2 6 -10 18588.29 20031.26 269.22 o 5 6 -10 15884.29 16432.92 252.39 o -12 7 -10 14920.23 15764.35 253.52 o -9 7 -10 18986.66 19737.86 285.09 o -6 7 -10 15272.93 15868.20 243.61 o -3 7 -10 27723.32 28733.74 267.49 o 0 7 -10 14063.80 15107.08 192.47 o 3 7 -10 17808.27 18881.59 267.63 o 6 7 -10 12582.74 13565.80 233.03 o -14 8 -10 7292.79 8252.99 180.85 o -11 8 -10 18855.07 19784.46 292.52 o -8 8 -10 18785.29 19374.37 339.71 o -5 8 -10 17561.88 18226.46 272.31 o -2 8 -10 16334.02 17303.27 209.86 o 1 8 -10 14621.95 14974.21 223.01 o 4 8 -10 12583.41 13301.47 222.98 o 7 8 -10 8918.41 9695.69 199.86 o -16 9 -10 4331.55 4868.29 150.39 o -13 9 -10 11396.12 11835.68 219.39 o -10 9 -10 16237.99 16598.38 262.39 o -7 9 -10 11664.24 12045.95 212.65 o -4 9 -10 20387.16 22065.54 315.83 o -1 9 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234.76 o -3 13 -10 12842.77 14136.62 259.80 o 0 13 -10 10664.63 11692.83 265.72 o -14 14 -10 6786.25 7288.21 177.89 o -11 14 -10 11772.67 12848.08 240.63 o -8 14 -10 8403.09 8628.30 191.87 o -5 14 -10 9820.78 10747.34 280.02 o -2 14 -10 8504.54 10025.52 265.48 o -13 15 -10 7121.95 7454.70 181.73 o -10 15 -10 9265.48 9935.83 210.07 o -7 15 -10 7804.70 8589.61 196.74 o -4 15 -10 7292.78 8210.59 197.71 o -9 16 -10 9979.98 11084.69 228.56 o -6 16 -10 4558.87 5004.08 153.80 o 0 0 -9 1720.49 1708.70 91.68 o 1 1 -9 174.42 234.44 19.16 o -1 2 -9 1122.59 1256.77 34.11 o 2 2 -9 735.78 849.28 32.63 o -3 3 -9 16.18 18.81 12.89 o 0 3 -9 664.05 692.21 30.85 o 3 3 -9 217.05 248.25 33.85 o -5 4 -9 864.50 901.13 33.78 o -2 4 -9 1120.12 1169.82 35.95 o 1 4 -9 668.57 701.60 35.70 o 4 4 -9 240.21 272.03 34.97 o -7 5 -9 151.19 136.63 29.66 o -4 5 -9 118.42 123.58 18.63 o -1 5 -9 534.40 636.09 34.42 o 2 5 -9 144.53 140.80 27.24 o 5 5 -9 9.48 30.83 23.41 o -9 6 -9 38.58 48.47 26.01 o -6 6 -9 1097.30 1249.77 60.76 o -3 6 -9 2896.68 3086.06 56.79 o 0 6 -9 173.04 226.28 25.97 o 3 6 -9 360.69 395.89 39.47 o 6 6 -9 803.02 750.08 59.76 o -11 7 -9 444.43 522.31 47.84 o -8 7 -9 10.43 -4.00 23.49 o -5 7 -9 203.74 227.11 45.39 o -2 7 -9 454.43 489.58 31.93 o 1 7 -9 162.71 192.53 31.12 o 4 7 -9 73.68 79.22 28.66 o 7 7 -9 69.86 68.84 31.69 o -13 8 -9 209.88 227.50 45.71 o -10 8 -9 84.20 126.12 31.77 o -7 8 -9 1309.35 1427.51 90.09 o -4 8 -9 173.66 202.62 23.15 o -1 8 -9 792.02 789.22 40.99 o 2 8 -9 328.51 314.73 37.08 o 5 8 -9 236.92 299.63 41.43 o 8 8 -9 351.08 358.75 50.48 o -15 9 -9 296.63 314.26 47.49 o -12 9 -9 71.05 95.85 32.36 o -9 9 -9 579.69 570.39 48.69 o -6 9 -9 738.53 761.60 59.84 o -3 9 -9 531.63 584.44 34.34 o 0 9 -9 201.16 229.24 32.96 o 3 9 -9 30.35 15.15 25.77 o 6 9 -9 248.75 290.73 44.97 o -17 10 -9 369.72 383.08 54.21 o -14 10 -9 113.15 80.43 34.54 o -11 10 -9 485.88 560.82 51.50 o -8 10 -9 430.69 432.63 45.81 o -5 10 -9 1043.32 1076.82 80.55 o -2 10 -9 4.83 11.36 19.78 o 1 10 -9 554.88 547.81 45.86 o 4 10 -9 440.79 542.70 52.25 o 7 10 -9 60.64 21.90 42.57 o -16 11 -9 40.99 32.27 32.92 o -13 11 -9 449.01 480.27 50.25 o -10 11 -9 252.42 219.70 38.42 o -7 11 -9 126.13 152.91 33.96 o -4 11 -9 92.60 84.81 25.13 o -1 11 -9 143.46 180.02 36.03 o 2 11 -9 178.68 202.50 48.27 o 5 11 -9 84.44 76.84 44.62 o -15 12 -9 99.92 68.35 36.14 o -12 12 -9 21.67 33.30 29.52 o -9 12 -9 328.71 312.94 43.38 o -6 12 -9 13.14 20.32 27.63 o -3 12 -9 222.14 254.26 33.91 o 0 12 -9 276.42 281.98 66.10 o 3 12 -9 65.60 -5.56 36.96 o -14 13 -9 248.12 294.70 46.59 o -11 13 -9 78.57 111.83 34.14 o -8 13 -9 30.58 59.78 30.40 o -5 13 -9 243.57 263.12 43.61 o -2 13 -9 51.70 106.61 41.17 o 1 13 -9 33.19 46.37 53.57 o -16 14 -9 72.39 50.25 37.60 o -13 14 -9 68.95 44.46 33.28 o -10 14 -9 64.68 53.01 32.82 o -7 14 -9 105.10 127.53 30.01 o -4 14 -9 35.89 83.09 37.05 o -1 14 -9 11.07 9.86 62.90 o -15 15 -9 176.09 201.33 45.94 o -12 15 -9 153.72 111.50 60.03 o -9 15 -9 187.77 265.63 39.40 o -6 15 -9 259.70 300.83 48.38 o -3 15 -9 3.10 40.52 38.25 o 0 15 -9 394.23 380.32 107.14 o -14 16 -9 119.40 198.72 44.67 o -11 16 -9 63.79 65.48 29.25 o -8 16 -9 120.73 137.38 39.91 o -5 16 -9 100.44 87.00 39.09 o -2 16 -9 80.68 57.27 63.83 o -10 17 -9 141.92 199.50 36.48 o -7 17 -9 53.07 64.21 36.11 o -1 1 -8 24809.95 26385.37 193.47 o -3 2 -8 11784.92 12436.09 117.67 o 0 2 -8 17674.90 18458.68 174.75 o -5 3 -8 14649.92 14849.09 130.73 o -2 3 -8 25443.67 27822.28 217.78 o 1 3 -8 10275.67 10832.78 133.12 o -7 4 -8 14602.76 14652.04 219.89 o -4 4 -8 14066.66 15076.53 134.42 o -1 4 -8 23351.26 24874.94 245.27 o 2 4 -8 15928.94 16138.40 205.31 o -9 5 -8 11496.18 12636.57 317.42 o -6 5 -8 18178.76 19489.06 206.25 o -3 5 -8 20007.90 21052.11 176.81 o 0 5 -8 18992.64 20524.33 246.27 o 3 5 -8 11074.07 11920.61 181.66 o -11 6 -8 13982.86 14607.54 223.58 o -8 6 -8 11721.42 12193.35 191.76 o -5 6 -8 14808.57 15411.53 153.21 o -2 6 -8 23951.05 24807.39 245.14 o 1 6 -8 18024.02 19745.31 247.61 o 4 6 -8 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