#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:17:15 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180776 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/07/2010766.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_2010766_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; Orthorhombic modification of triphenyltin 3-ureidopropionate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e86 _journal_page_last e87 _journal_volume 56 _journal_year 2000 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.2608 _cell_length_b 13.0527 _cell_length_c 14.6607 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7113 _cod_data_source_file qb0186Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Triphenyltin 3-ureidopropionate in P212121, absolute configuration' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.18 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 22435.88 25657.78 132.27 o 4 0 0 7005.98 6694.24 64.57 o 6 0 0 20191.93 19989.16 75.12 o 8 0 0 1671.15 1734.71 43.92 o 10 0 0 1491.46 1407.30 22.25 o 12 0 0 1080.93 1082.09 23.48 o 14 0 0 41.53 38.72 13.11 o 1 1 0 37706.21 41416.02 311.27 o 2 1 0 2281.66 2270.71 22.61 o 3 1 0 2616.70 2728.03 74.08 o 4 1 0 6.41 19.72 7.54 o 5 1 0 9431.75 9087.65 48.97 o 6 1 0 89.69 91.36 6.42 o 7 1 0 9973.73 9916.03 113.24 o 8 1 0 197.66 208.47 9.55 o 9 1 0 22.41 32.25 7.78 o 10 1 0 24.20 22.34 11.69 o 11 1 0 710.22 717.89 18.19 o 12 1 0 64.97 77.06 11.17 o 13 1 0 838.96 851.90 23.46 o 14 1 0 8.85 25.28 12.03 o 15 1 0 5.60 14.86 13.37 o 0 2 0 20691.53 25323.63 182.27 o 1 2 0 2202.23 2107.17 10.57 o 2 2 0 7035.68 7280.08 21.29 o 3 2 0 3559.11 3669.56 17.60 o 4 2 0 719.34 670.73 9.21 o 5 2 0 118.57 107.69 5.97 o 6 2 0 14085.69 13588.60 55.56 o 7 2 0 369.01 349.00 10.33 o 8 2 0 1847.23 1750.87 21.19 o 9 2 0 368.32 370.28 12.57 o 10 2 0 1149.31 1202.87 28.85 o 11 2 0 18.45 9.11 8.93 o 12 2 0 1381.92 1468.42 36.32 o 13 2 0 119.06 113.60 13.38 o 14 2 0 79.73 95.26 13.35 o 15 2 0 75.10 62.74 14.93 o 1 3 0 4407.54 4251.24 24.20 o 2 3 0 1986.33 1820.57 12.39 o 3 3 0 1205.22 1336.02 11.92 o 4 3 0 448.36 439.79 8.27 o 5 3 0 3690.43 3301.37 21.92 o 6 3 0 27.99 24.79 6.18 o 7 3 0 5911.68 5867.77 34.97 o 8 3 0 1339.19 1331.16 29.82 o 9 3 0 88.08 83.17 9.51 o 10 3 0 500.84 490.96 15.24 o 11 3 0 1640.77 1616.49 26.62 o 12 3 0 31.99 33.43 10.98 o 13 3 0 441.32 450.52 21.83 o 14 3 0 28.40 24.23 16.85 o 15 3 0 1.97 31.22 19.02 o 0 4 0 17596.61 22004.39 163.48 o 1 4 0 1035.86 1089.58 17.67 o 2 4 0 432.49 393.02 7.30 o 3 4 0 13315.30 12970.68 38.19 o 4 4 0 1386.85 1353.03 19.55 o 5 4 0 7.27 -1.50 6.74 o 6 4 0 8977.36 9221.39 68.29 o 7 4 0 1622.65 1633.51 34.30 o 8 4 0 269.98 266.04 17.38 o 9 4 0 1799.53 1767.57 25.84 o 10 4 0 512.01 509.40 25.29 o 11 4 0 213.89 210.40 13.26 o 12 4 0 652.55 650.34 21.21 o 13 4 0 98.69 102.19 13.74 o 14 4 0 77.74 98.84 13.94 o 15 4 0 161.28 197.05 17.56 o 1 5 0 10764.66 10896.22 33.85 o 2 5 0 1138.77 1121.34 15.15 o 3 5 0 3082.15 3341.35 21.49 o 4 5 0 3151.88 3089.79 22.09 o 5 5 0 2738.48 2760.33 44.41 o 6 5 0 0.63 1.94 6.00 o 7 5 0 2959.76 2913.87 27.27 o 8 5 0 1295.10 1274.49 32.25 o 9 5 0 10.06 15.79 8.67 o 10 5 0 472.53 498.32 15.80 o 11 5 0 854.10 864.95 26.96 o 12 5 0 3.11 -2.69 17.11 o 13 5 0 112.61 141.42 28.32 o 14 5 0 175.72 187.23 16.17 o 15 5 0 0.78 9.62 30.64 o 0 6 0 7772.64 7945.43 32.58 o 1 6 0 3920.36 4088.79 23.46 o 2 6 0 1143.12 1049.43 13.23 o 3 6 0 8406.78 8133.63 36.07 o 4 6 0 534.05 493.07 10.52 o 5 6 0 211.58 188.45 8.66 o 6 6 0 3200.33 3195.08 27.90 o 7 6 0 722.24 675.60 15.56 o 8 6 0 62.37 73.10 12.92 o 9 6 0 1281.04 1290.12 22.48 o 10 6 0 153.79 151.66 12.55 o 11 6 0 27.33 52.51 11.15 o 12 6 0 173.23 154.13 14.75 o 13 6 0 193.59 208.25 16.30 o 14 6 0 30.10 55.78 29.96 o 1 7 0 3529.31 3460.66 43.22 o 2 7 0 2289.85 2226.88 20.14 o 3 7 0 67.11 63.11 9.07 o 4 7 0 4139.77 3929.53 32.03 o 5 7 0 708.39 644.56 14.37 o 6 7 0 32.70 31.73 8.40 o 7 7 0 689.42 702.21 16.60 o 8 7 0 2321.35 2258.08 32.46 o 9 7 0 38.83 31.01 9.56 o 10 7 0 457.52 492.98 17.51 o 11 7 0 429.53 431.82 18.05 o 12 7 0 3.77 -4.72 11.49 o 13 7 0 33.76 28.23 12.90 o 14 7 0 315.57 320.59 20.15 o 0 8 0 1227.26 1189.81 16.44 o 1 8 0 1783.47 1762.06 32.02 o 2 8 0 58.00 81.13 12.63 o 3 8 0 5563.76 5605.63 60.98 o 4 8 0 66.60 56.71 7.65 o 5 8 0 893.29 847.31 16.65 o 6 8 0 261.11 267.12 23.86 o 7 8 0 1192.82 1184.87 21.54 o 8 8 0 9.99 7.64 10.83 o 9 8 0 1958.47 2019.92 43.52 o 10 8 0 105.67 104.84 12.16 o 11 8 0 109.21 126.02 13.54 o 12 8 0 28.00 19.16 12.32 o 13 8 0 121.62 134.79 18.60 o 14 8 0 0.04 -4.82 13.87 o 1 9 0 12.90 14.92 7.04 o 2 9 0 5123.86 4970.59 35.25 o 3 9 0 53.14 56.91 8.98 o 4 9 0 3849.12 3740.82 33.14 o 5 9 0 6.74 23.69 8.46 o 6 9 0 15.23 33.78 10.39 o 7 9 0 11.08 16.79 9.46 o 8 9 0 1642.75 1724.48 58.48 o 9 9 0 15.81 17.90 10.81 o 10 9 0 795.91 814.97 23.09 o 11 9 0 48.79 58.94 16.40 o 12 9 0 7.10 9.38 11.11 o 13 9 0 31.20 -5.71 16.88 o 0 10 0 43.83 60.28 16.28 o 1 10 0 1069.24 1049.44 22.23 o 2 10 0 80.90 89.45 9.08 o 3 10 0 5253.12 5323.51 87.96 o 4 10 0 191.77 183.60 10.97 o 5 10 0 999.39 972.43 31.72 o 6 10 0 13.23 24.91 10.60 o 7 10 0 584.90 586.77 18.22 o 8 10 0 15.96 18.75 10.74 o 9 10 0 903.99 915.14 24.20 o 10 10 0 17.92 7.81 13.84 o 11 10 0 104.07 104.69 17.24 o 12 10 0 10.66 30.47 12.94 o 13 10 0 35.73 48.32 18.06 o 1 11 0 348.65 360.30 23.08 o 2 11 0 3028.51 3017.79 32.58 o 3 11 0 132.77 120.99 10.80 o 4 11 0 1574.01 1548.22 55.29 o 5 11 0 7.03 21.22 8.87 o 6 11 0 5.13 6.63 9.39 o 7 11 0 23.57 9.52 10.39 o 8 11 0 730.23 757.61 23.04 o 9 11 0 10.85 23.10 22.66 o 10 11 0 368.33 360.10 42.91 o 11 11 0 7.48 12.83 12.61 o 12 11 0 1.78 -0.09 26.42 o 0 12 0 263.26 282.16 13.69 o 1 12 0 186.84 193.43 11.94 o 2 12 0 470.35 468.69 22.43 o 3 12 0 1816.22 1886.28 64.84 o 4 12 0 12.16 20.29 16.54 o 5 12 0 254.50 269.70 15.08 o 6 12 0 4.45 3.81 10.42 o 7 12 0 219.87 199.47 14.94 o 8 12 0 21.86 41.78 11.29 o 9 12 0 368.01 393.76 19.62 o 10 12 0 4.63 -0.45 12.39 o 11 12 0 28.71 68.71 27.66 o 1 13 0 120.40 152.88 19.95 o 2 13 0 872.53 892.82 34.21 o 3 13 0 1.47 3.08 11.73 o 4 13 0 865.22 917.45 23.74 o 5 13 0 84.89 100.66 13.28 o 6 13 0 4.46 0.65 10.82 o 7 13 0 148.96 150.58 21.09 o 8 13 0 334.02 409.42 30.64 o 9 13 0 0.01 22.54 11.52 o 10 13 0 222.15 248.96 19.35 o 11 13 0 47.21 56.30 25.28 o 0 14 0 161.70 201.92 19.60 o 1 14 0 118.34 144.28 15.81 o 2 14 0 8.06 2.81 11.08 o 3 14 0 910.47 954.58 25.40 o 4 14 0 191.86 210.60 15.43 o 5 14 0 55.73 83.03 12.20 o 6 14 0 214.74 203.41 21.77 o 7 14 0 101.07 77.67 14.76 o 8 14 0 4.13 2.93 11.79 o 9 14 0 175.95 203.86 18.82 o 10 14 0 52.69 51.76 16.80 o 1 15 0 164.32 185.55 29.68 o 2 15 0 156.30 167.73 14.65 o 3 15 0 34.78 29.73 11.87 o 4 15 0 163.65 172.90 15.49 o 5 15 0 114.32 129.94 14.86 o 6 15 0 0.70 5.04 11.81 o 7 15 0 70.48 86.74 14.20 o 8 15 0 63.90 37.16 16.13 o 9 15 0 11.59 36.45 19.55 o 0 16 0 183.82 225.05 28.90 o 1 16 0 21.52 38.30 48.09 o 2 16 0 12.63 -0.28 12.66 o 3 16 0 191.70 236.31 17.78 o 4 16 0 26.08 29.38 13.27 o 5 16 0 16.16 27.60 15.28 o 6 16 0 125.25 154.56 17.07 o 7 16 0 11.48 14.28 19.52 o 1 17 0 133.95 149.59 17.20 o 2 17 0 42.73 31.45 30.88 o 3 17 0 0.28 1.98 15.44 o 4 17 0 33.25 15.07 15.39 o 5 17 0 77.74 119.28 17.30 o 0 18 0 218.35 247.14 21.52 o 1 18 0 3.93 9.76 13.78 o 2 18 0 22.56 55.86 21.60 o 3 18 0 20.44 -4.32 14.94 o 1 0 1 22485.73 26009.06 400.59 o 2 0 1 22.64 33.86 3.75 o 3 0 1 9749.02 9469.40 67.59 o 4 0 1 78.22 96.77 5.05 o 5 0 1 4031.84 4023.91 55.46 o 6 0 1 225.41 239.30 11.45 o 7 0 1 1142.91 1020.39 39.56 o 8 0 1 75.70 77.76 7.81 o 9 0 1 3703.80 3587.20 104.70 o 10 0 1 236.72 249.36 24.24 o 11 0 1 88.59 100.74 10.09 o 12 0 1 136.45 152.23 12.32 o 13 0 1 512.16 506.46 27.51 o 14 0 1 8.02 8.84 12.58 o 15 0 1 342.45 345.69 19.76 o -15 1 1 60.25 41.18 21.34 o -14 1 1 653.64 653.13 31.64 o -13 1 1 43.53 65.77 16.72 o -12 1 1 4.17 9.70 14.66 o -11 1 1 6.44 6.91 12.05 o -10 1 1 831.31 783.41 24.44 o -9 1 1 651.42 619.57 20.71 o -8 1 1 5671.94 5515.25 50.01 o -7 1 1 978.86 991.89 20.63 o -6 1 1 112.42 136.36 9.89 o -5 1 1 603.96 608.20 13.72 o -4 1 1 12302.97 12074.44 48.49 o -3 1 1 1501.49 1468.99 15.63 o -2 1 1 12784.81 15902.72 158.35 o -1 1 1 2932.40 3027.05 14.64 o 0 1 1 2101.94 2192.06 9.33 o 1 1 1 2934.23 3091.74 14.93 o 2 1 1 12118.89 15179.91 154.64 o 3 1 1 1557.03 1559.83 16.20 o 4 1 1 12373.97 12377.14 49.59 o 5 1 1 663.57 713.46 14.57 o 6 1 1 106.07 123.93 9.78 o 7 1 1 971.19 1044.60 21.73 o 8 1 1 5702.75 5649.43 51.30 o 9 1 1 637.07 604.18 20.47 o 10 1 1 862.77 795.19 24.82 o 11 1 1 9.88 13.45 12.47 o 12 1 1 3.29 9.87 14.45 o 13 1 1 51.48 30.52 18.03 o 14 1 1 649.38 671.39 32.04 o 15 1 1 59.96 71.18 22.36 o -15 2 1 340.37 348.22 29.35 o -14 2 1 4.93 8.16 16.57 o -13 2 1 344.55 327.60 24.28 o -12 2 1 99.30 89.58 17.01 o -11 2 1 458.93 464.57 22.05 o -10 2 1 280.58 294.13 17.42 o -9 2 1 4481.42 4470.77 50.05 o -8 2 1 655.16 609.51 19.71 o -7 2 1 4105.77 4013.36 40.06 o -6 2 1 1943.19 1961.77 26.11 o -5 2 1 1662.35 1687.72 21.98 o -4 2 1 208.99 241.37 9.06 o -3 2 1 15965.35 19015.01 218.26 o -2 2 1 3826.74 4101.78 23.27 o -1 2 1 24177.11 28282.31 198.59 o 0 2 1 3915.98 4034.04 29.95 o 1 2 1 24164.61 28802.77 203.44 o 2 2 1 3574.67 3744.40 22.38 o 3 2 1 16853.37 19766.32 223.20 o 4 2 1 282.21 321.77 9.97 o 5 2 1 1659.82 1652.51 21.76 o 6 2 1 1980.76 2033.89 26.29 o 7 2 1 4109.86 4101.72 41.12 o 8 2 1 637.06 656.13 19.94 o 9 2 1 4481.26 4573.08 50.69 o 10 2 1 249.46 250.89 17.82 o 11 2 1 520.21 498.05 22.50 o 12 2 1 103.98 84.40 18.15 o 13 2 1 359.71 355.40 25.09 o 14 2 1 4.39 29.10 17.01 o 15 2 1 339.37 330.89 28.02 o -15 3 1 6.59 16.45 18.45 o -14 3 1 366.89 385.71 26.94 o -13 3 1 29.42 19.26 17.63 o -12 3 1 30.06 30.62 15.86 o -11 3 1 134.47 136.20 17.55 o -10 3 1 1658.77 1656.51 34.79 o -9 3 1 284.47 314.43 17.65 o -8 3 1 5957.57 5854.64 53.52 o -7 3 1 1627.13 1563.12 27.19 o -6 3 1 1019.10 1037.77 20.17 o -5 3 1 1932.18 1819.96 23.48 o -4 3 1 4960.05 4680.56 33.46 o -3 3 1 1842.24 1791.02 19.42 o -2 3 1 17360.47 21590.23 225.47 o -1 3 1 15337.40 18525.10 187.93 o 0 3 1 22989.84 27520.61 156.51 o 1 3 1 15997.43 20129.10 200.21 o 2 3 1 17353.98 21484.68 225.55 o 3 3 1 1901.68 1896.90 19.82 o 4 3 1 4737.32 4509.99 33.16 o 5 3 1 2030.21 1959.07 24.69 o 6 3 1 1031.92 1080.45 20.74 o 7 3 1 1623.14 1586.25 27.33 o 8 3 1 6077.48 6082.77 55.29 o 9 3 1 267.57 272.44 16.65 o 10 3 1 1647.89 1590.20 35.58 o 11 3 1 160.42 176.98 16.66 o 12 3 1 36.28 58.83 16.53 o 13 3 1 28.46 38.14 16.53 o 14 3 1 357.87 375.95 27.17 o 15 3 1 4.76 10.24 18.49 o -15 4 1 241.90 248.95 26.21 o -14 4 1 51.62 43.87 18.80 o -13 4 1 198.15 215.04 21.65 o -12 4 1 396.75 385.83 23.80 o -11 4 1 460.53 477.37 23.44 o -10 4 1 54.04 48.78 13.86 o -9 4 1 2720.17 2691.76 41.41 o -8 4 1 711.44 664.58 21.59 o -7 4 1 2479.99 2448.91 33.77 o -6 4 1 3048.21 3031.38 34.16 o -5 4 1 5272.80 5193.81 40.87 o -4 4 1 2623.24 2561.61 27.00 o -3 4 1 6872.34 6914.00 39.99 o -2 4 1 1627.54 1597.95 18.45 o -1 4 1 2653.16 2699.20 21.59 o 0 4 1 3932.60 4022.04 18.33 o 1 4 1 2348.52 2392.02 21.07 o 2 4 1 1713.28 1673.10 18.94 o 3 4 1 6982.45 7139.74 40.78 o 4 4 1 2571.68 2590.54 27.29 o 5 4 1 5306.35 5196.47 40.97 o 6 4 1 2997.77 2970.61 34.62 o 7 4 1 2574.14 2513.49 35.00 o 8 4 1 668.29 687.29 21.76 o 9 4 1 2683.48 2622.09 41.43 o 10 4 1 64.77 83.27 14.32 o 11 4 1 490.84 475.36 24.73 o 12 4 1 395.79 405.82 23.84 o 13 4 1 211.94 255.55 22.55 o 14 4 1 49.83 11.16 19.97 o 15 4 1 242.05 245.87 26.94 o -15 5 1 4.21 -12.33 20.09 o -14 5 1 151.59 127.87 23.34 o -13 5 1 268.56 288.96 24.38 o -12 5 1 99.84 126.45 17.72 o -11 5 1 798.12 802.38 30.29 o -10 5 1 565.70 637.89 24.73 o -9 5 1 157.33 161.66 15.57 o -8 5 1 2491.91 2375.92 37.25 o -7 5 1 2529.35 2472.79 35.73 o -6 5 1 329.83 298.12 14.36 o -5 5 1 4198.36 4146.46 39.10 o -4 5 1 4085.25 4058.73 35.79 o -3 5 1 515.29 581.76 13.93 o -2 5 1 17998.74 18010.19 65.83 o -1 5 1 8779.59 8735.56 42.45 o 0 5 1 983.51 1016.97 11.12 o 1 5 1 9191.33 9178.98 45.13 o 2 5 1 17955.33 21549.71 280.99 o 3 5 1 449.22 487.56 13.14 o 4 5 1 4164.24 4070.84 35.85 o 5 5 1 4060.62 4017.55 38.18 o 6 5 1 359.51 377.82 15.22 o 7 5 1 2425.71 2334.54 35.72 o 8 5 1 2475.09 2372.61 37.91 o 9 5 1 162.59 182.93 15.57 o 10 5 1 554.62 560.94 24.02 o 11 5 1 817.22 870.85 30.38 o 12 5 1 97.18 119.89 18.11 o 13 5 1 260.75 278.93 24.34 o 14 5 1 152.87 148.58 22.71 o 15 5 1 2.99 -19.32 20.44 o -14 6 1 90.61 97.76 21.15 o -13 6 1 53.69 76.78 17.24 o -12 6 1 725.85 719.75 32.62 o -11 6 1 48.75 47.38 16.28 o -10 6 1 963.55 944.82 29.94 o -9 6 1 293.04 312.76 18.47 o -8 6 1 473.80 462.41 19.40 o -7 6 1 1142.83 1129.82 25.96 o -6 6 1 3911.78 3950.87 43.55 o -5 6 1 828.64 882.28 20.36 o -4 6 1 2233.48 2132.51 28.61 o -3 6 1 2938.63 3125.36 32.08 o -2 6 1 3642.81 3737.10 33.44 o -1 6 1 2932.80 2946.80 27.90 o 0 6 1 18244.22 17632.12 48.20 o 1 6 1 3006.77 2989.10 29.29 o 2 6 1 3578.27 3654.28 33.56 o 3 6 1 3035.20 3024.47 32.16 o 4 6 1 2201.27 2075.18 28.40 o 5 6 1 940.14 962.51 21.28 o 6 6 1 3766.14 3786.31 43.47 o 7 6 1 1132.93 1166.75 26.31 o 8 6 1 497.98 538.73 21.15 o 9 6 1 288.76 307.45 19.13 o 10 6 1 935.98 985.39 29.73 o 11 6 1 51.80 58.75 16.80 o 12 6 1 716.41 769.73 31.96 o 13 6 1 55.40 57.56 17.51 o 14 6 1 94.02 94.93 21.40 o -14 7 1 72.75 87.17 22.46 o -13 7 1 301.93 322.52 25.81 o -12 7 1 5.18 21.21 15.61 o -11 7 1 578.94 610.30 28.10 o -10 7 1 232.44 238.29 20.19 o -9 7 1 97.54 109.44 15.09 o -8 7 1 572.50 569.37 22.90 o -7 7 1 2018.34 1974.43 35.64 o -6 7 1 474.59 445.40 18.45 o -5 7 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