#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:06 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181238 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231610.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_2231610_Fobs loop_ _publ_author_name 'Win, Yip-Foo' 'Choong, Chen-Shang' 'Teoh, Siang-Guan' 'Quah, Ching Kheng' 'Fun, Hoong-Kun' _publ_section_title ; catena-Poly[[triphenyltin(IV)]-\m-5-amino-2-nitrobenzoato-\k^2^O^1^:O^1'^] ; _journal_coeditor_code LH5316 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1276 _journal_page_last m1277 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.164 _cell_angle_gamma 90.000 _cell_length_a 10.9752 _cell_length_b 11.8342 _cell_length_c 17.4160 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.6586 _cod_data_source_file lh5316Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yipfw22_0m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.51 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 79245.31 64807.40 995.84 o 2 0 0 721.63 674.02 10.44 o 3 0 0 28267.41 27094.67 294.89 o 4 0 0 7542.92 7020.46 68.78 o 5 0 0 2100.15 1673.55 16.40 o 6 0 0 10171.28 10094.12 74.86 o 7 0 0 7578.81 7631.78 57.32 o 8 0 0 4004.32 3984.74 38.16 o 9 0 0 1276.30 1474.61 20.38 o 10 0 0 411.04 478.36 14.42 o 11 0 0 2790.58 2640.60 44.55 o 12 0 0 34.55 41.51 7.14 o 13 0 0 22.36 20.88 7.91 o 14 0 0 4.43 14.70 7.66 o 15 0 0 778.77 785.52 38.12 o 16 0 0 1178.97 1189.26 48.29 o 1 1 0 773.01 844.86 8.91 o 2 1 0 9077.60 9473.92 106.97 o 3 1 0 2212.68 2328.23 23.56 o 4 1 0 15632.66 16204.57 87.61 o 5 1 0 11672.03 12122.64 60.09 o 6 1 0 1765.05 1626.54 11.37 o 7 1 0 5092.61 5134.36 28.15 o 8 1 0 5607.78 5555.33 36.04 o 9 1 0 6028.24 6077.44 43.17 o 10 1 0 3294.37 3234.26 27.44 o 11 1 0 4163.04 4102.28 34.67 o 12 1 0 2399.54 2442.87 33.15 o 13 1 0 2071.50 2061.71 31.08 o 14 1 0 1123.60 1076.62 22.66 o 15 1 0 1876.55 1921.76 61.60 o 16 1 0 2094.58 2195.96 47.76 o 0 2 0 69.08 72.11 4.02 o 1 2 0 6238.95 6388.98 133.60 o 2 2 0 4411.80 4369.41 36.12 o 3 2 0 19.34 32.08 3.34 o 4 2 0 929.66 873.11 9.92 o 5 2 0 4243.05 4471.15 31.32 o 6 2 0 4.60 35.85 4.65 o 7 2 0 580.46 541.93 8.31 o 8 2 0 391.72 407.69 7.87 o 9 2 0 268.69 214.23 6.69 o 10 2 0 39.34 49.07 4.46 o 11 2 0 47.24 25.52 3.84 o 12 2 0 114.66 104.03 6.85 o 13 2 0 52.61 52.20 6.36 o 14 2 0 75.00 62.44 7.90 o 15 2 0 34.81 28.75 6.85 o 16 2 0 89.20 107.80 11.20 o 1 3 0 1855.32 1864.44 25.83 o 2 3 0 2686.87 2779.32 24.79 o 3 3 0 0.49 -0.93 0.93 o 4 3 0 444.50 449.46 6.25 o 5 3 0 2395.67 2653.44 22.60 o 6 3 0 59.24 81.53 3.34 o 7 3 0 1063.60 1066.00 12.09 o 8 3 0 8.34 12.22 2.28 o 9 3 0 768.74 675.33 11.26 o 10 3 0 693.06 632.30 12.88 o 11 3 0 197.05 205.24 8.42 o 12 3 0 65.06 76.01 6.40 o 13 3 0 39.23 45.14 5.84 o 14 3 0 1.01 1.14 4.73 o 15 3 0 851.11 867.90 59.28 o 16 3 0 198.68 166.46 17.86 o 0 4 0 18590.00 18521.16 197.45 o 1 4 0 5044.33 5037.09 62.88 o 2 4 0 1503.30 1361.26 15.18 o 3 4 0 14570.33 14967.88 117.24 o 4 4 0 10093.82 10223.23 66.42 o 5 4 0 2866.15 2772.11 26.80 o 6 4 0 1782.95 1691.76 17.36 o 7 4 0 2324.78 2276.74 19.32 o 8 4 0 2695.54 2585.84 22.13 o 9 4 0 46.09 39.25 3.64 o 10 4 0 73.76 71.23 5.83 o 11 4 0 168.78 179.45 7.97 o 12 4 0 39.08 32.17 4.91 o 13 4 0 0.14 -1.02 4.26 o 14 4 0 4.60 11.58 5.27 o 15 4 0 29.29 24.49 9.50 o 1 5 0 44.94 48.30 16.61 o 2 5 0 1568.67 1571.27 31.24 o 3 5 0 337.63 333.96 7.71 o 4 5 0 3533.30 3534.63 27.47 o 5 5 0 9597.53 9842.77 73.29 o 6 5 0 4496.21 4455.99 45.00 o 7 5 0 3328.96 3280.83 36.91 o 8 5 0 7389.21 7465.39 63.98 o 9 5 0 2652.12 2606.24 27.68 o 10 5 0 6053.75 5851.55 49.87 o 11 5 0 3610.28 3509.94 40.30 o 12 5 0 3696.07 3707.26 61.31 o 13 5 0 1827.06 1828.48 32.11 o 14 5 0 1813.39 1843.88 33.22 o 15 5 0 1422.76 1332.54 83.27 o 0 6 0 15249.40 15649.10 237.54 o 1 6 0 32557.13 32806.43 283.06 o 2 6 0 15614.61 15978.78 144.53 o 3 6 0 16774.88 16858.14 129.08 o 4 6 0 9750.51 9713.90 65.13 o 5 6 0 5395.80 5297.24 39.52 o 6 6 0 4862.05 4809.92 43.08 o 7 6 0 5531.70 5474.46 54.05 o 8 6 0 2409.47 2358.06 39.20 o 9 6 0 315.23 313.44 10.76 o 10 6 0 982.65 991.75 19.40 o 11 6 0 18.55 17.64 5.72 o 12 6 0 5.03 16.01 4.97 o 13 6 0 1.51 5.68 4.55 o 14 6 0 417.99 389.85 16.77 o 15 6 0 190.35 189.97 14.93 o 1 7 0 695.97 790.39 17.04 o 2 7 0 27.65 19.90 3.71 o 3 7 0 2593.18 2788.25 36.50 o 4 7 0 1229.16 1276.90 14.10 o 5 7 0 4213.53 4166.31 33.44 o 6 7 0 3545.77 3570.61 38.64 o 7 7 0 2401.86 2439.72 31.27 o 8 7 0 2324.74 2229.61 30.95 o 9 7 0 3793.68 3705.45 43.87 o 10 7 0 2534.20 2519.76 37.03 o 11 7 0 454.88 424.77 15.15 o 12 7 0 755.38 759.61 24.74 o 13 7 0 1216.86 1271.16 32.79 o 14 7 0 580.51 519.39 19.48 o 0 8 0 627.41 550.91 25.40 o 1 8 0 199.52 204.25 9.75 o 2 8 0 1535.75 1738.51 28.70 o 3 8 0 9.19 18.64 6.78 o 4 8 0 714.98 745.25 17.21 o 5 8 0 58.17 56.52 4.75 o 6 8 0 130.14 117.55 6.75 o 7 8 0 2704.60 2701.38 33.76 o 8 8 0 102.84 99.54 7.73 o 9 8 0 676.25 612.65 16.70 o 10 8 0 344.49 328.43 13.07 o 11 8 0 44.38 50.17 7.03 o 12 8 0 1.26 2.93 4.95 o 13 8 0 118.73 135.51 15.10 o 14 8 0 4.17 -1.77 7.39 o 1 9 0 230.72 280.61 13.59 o 2 9 0 455.98 464.12 14.66 o 3 9 0 482.50 516.10 15.34 o 4 9 0 294.14 312.26 12.36 o 5 9 0 206.88 197.71 20.63 o 6 9 0 2519.58 2481.68 37.70 o 7 9 0 1592.07 1556.86 24.31 o 8 9 0 702.58 714.80 18.96 o 9 9 0 1779.09 1814.28 32.93 o 10 9 0 1384.92 1376.60 27.02 o 11 9 0 763.20 768.88 20.73 o 12 9 0 1837.54 1828.54 40.19 o 13 9 0 1750.44 1756.70 45.37 o 14 9 0 690.52 646.42 28.24 o 0 10 0 5127.29 5327.46 110.95 o 1 10 0 6733.80 6779.13 93.31 o 2 10 0 15059.67 15249.29 148.33 o 3 10 0 6711.72 6635.55 76.47 o 4 10 0 3214.92 3228.87 48.04 o 5 10 0 5149.33 5182.46 83.48 o 6 10 0 2858.36 2807.26 56.63 o 7 10 0 1003.50 988.77 28.37 o 8 10 0 1371.99 1333.60 26.09 o 9 10 0 1238.28 1233.82 26.54 o 10 10 0 425.34 421.84 14.95 o 11 10 0 309.61 316.66 14.45 o 12 10 0 57.33 60.15 9.02 o 13 10 0 61.76 66.56 11.70 o 1 11 0 907.62 910.67 27.72 o 2 11 0 1247.85 1224.18 32.38 o 3 11 0 1217.05 1221.43 26.96 o 4 11 0 1212.44 1283.68 27.58 o 5 11 0 1256.35 1267.38 87.77 o 6 11 0 2414.32 2378.27 76.06 o 7 11 0 3659.48 3413.20 95.94 o 8 11 0 1661.09 1685.95 41.06 o 9 11 0 2945.40 2992.64 120.14 o 10 11 0 1865.67 1956.97 32.93 o 11 11 0 1545.35 1544.81 38.21 o 12 11 0 1468.31 1505.29 33.45 o 0 12 0 7365.88 7219.36 146.78 o 1 12 0 5681.94 5644.14 87.15 o 2 12 0 5314.05 5332.22 83.61 o 3 12 0 2183.72 2214.54 47.74 o 4 12 0 308.86 316.72 19.37 o 5 12 0 392.90 466.27 32.91 o 6 12 0 848.48 823.36 44.65 o 7 12 0 885.60 793.83 44.76 o 8 12 0 649.74 669.58 41.55 o 9 12 0 615.04 639.81 27.23 o 10 12 0 111.95 95.20 15.76 o 11 12 0 31.02 37.18 10.46 o 12 12 0 1.45 -2.35 13.03 o 1 13 0 898.82 885.65 30.16 o 2 13 0 1239.28 1227.94 35.80 o 3 13 0 45.72 50.58 13.30 o 4 13 0 83.38 58.71 14.55 o 5 13 0 306.65 261.68 30.56 o 6 13 0 279.13 241.32 28.77 o 7 13 0 56.94 45.35 15.20 o 8 13 0 370.35 373.38 34.17 o 9 13 0 121.27 149.23 16.41 o 10 13 0 175.29 188.83 19.09 o 11 13 0 375.51 369.30 23.28 o 0 14 0 209.01 195.39 25.15 o 1 14 0 47.54 41.84 12.87 o 2 14 0 317.14 303.85 22.50 o 3 14 0 419.38 458.86 35.11 o 4 14 0 53.71 61.11 16.44 o 5 14 0 212.13 207.65 28.31 o 6 14 0 377.50 460.09 36.59 o 7 14 0 4.77 7.41 9.69 o 8 14 0 94.78 83.84 21.73 o 9 14 0 82.38 60.35 18.98 o 10 14 0 12.49 11.39 14.10 o 1 15 0 42.08 44.06 10.01 o 2 15 0 710.80 710.47 29.60 o 4 15 0 72.98 46.36 15.09 o 5 15 0 211.36 170.47 27.20 o 6 15 0 991.86 1008.62 56.28 o 7 15 0 1393.27 1529.47 70.74 o 8 15 0 1084.57 1070.40 58.99 o 0 16 0 624.25 641.80 42.12 o 1 16 0 3021.54 3211.85 74.68 o 2 16 0 4155.45 4156.93 119.63 o 3 16 0 3096.57 3013.06 100.81 o 4 16 0 4507.60 4599.54 131.27 o 5 16 0 3685.51 3748.38 117.04 o 6 16 0 1280.88 1475.74 70.53 o 1 17 0 178.39 187.48 27.83 o 2 17 0 4.17 -1.75 7.37 o 3 17 0 66.34 91.96 20.17 o 4 17 0 615.29 620.81 45.05 o -16 1 1 195.22 179.93 15.77 o -15 1 1 180.19 165.35 12.93 o -14 1 1 614.50 649.40 26.48 o -13 1 1 985.31 962.90 21.02 o -12 1 1 680.44 701.95 16.59 o -11 1 1 2604.91 2486.31 24.99 o -10 1 1 4088.36 3805.59 31.70 o -9 1 1 725.85 781.60 11.71 o -8 1 1 791.03 874.23 9.51 o -7 1 1 127.39 118.84 3.55 o -6 1 1 946.66 973.39 11.64 o -5 1 1 403.12 512.00 7.85 o -4 1 1 29.67 27.02 2.04 o -3 1 1 876.48 912.09 15.65 o -2 1 1 1542.29 1595.23 21.53 o -1 1 1 2894.10 3025.45 27.39 o 0 1 1 2619.54 2726.70 31.42 o 1 1 1 6.52 2.64 1.65 o 2 1 1 3568.69 3662.44 33.69 o 3 1 1 3.25 5.85 1.76 o 4 1 1 305.87 280.18 6.14 o 5 1 1 3603.13 3606.10 22.78 o 6 1 1 2986.27 2930.17 20.17 o 7 1 1 696.34 632.10 7.73 o 8 1 1 1929.61 1977.90 17.49 o 9 1 1 2823.01 2746.67 23.87 o 10 1 1 4632.32 4469.21 34.41 o 11 1 1 684.67 750.21 14.69 o 12 1 1 1639.12 1677.65 26.88 o 13 1 1 302.69 296.13 11.89 o 14 1 1 27.43 22.39 5.61 o 15 1 1 578.59 613.56 29.38 o 16 1 1 1034.17 1144.22 33.51 o -16 2 1 18.15 16.29 6.59 o -15 2 1 2.01 0.10 4.87 o -14 2 1 27.55 33.12 6.24 o -13 2 1 16.21 14.65 7.07 o -12 2 1 669.80 665.78 13.98 o -11 2 1 433.93 456.04 11.18 o -10 2 1 2112.83 2263.61 34.23 o -9 2 1 2911.16 2921.69 23.59 o -8 2 1 10533.25 10264.51 59.16 o -7 2 1 10130.98 10278.19 61.23 o -6 2 1 4975.77 4606.08 31.18 o -5 2 1 10977.69 10269.87 61.83 o -4 2 1 20598.70 20193.37 125.56 o -3 2 1 16916.65 16886.88 157.32 o -2 2 1 10985.85 10592.76 150.84 o -1 2 1 31616.10 31457.38 281.73 o 0 2 1 32146.58 30845.63 274.98 o 1 2 1 15691.33 15670.90 140.11 o 2 2 1 2511.34 2416.47 20.67 o 3 2 1 3451.52 3238.56 29.88 o 4 2 1 9183.03 8833.17 52.33 o 5 2 1 23151.67 23411.61 126.31 o 6 2 1 4321.96 4288.66 28.06 o 7 2 1 5628.52 5536.24 35.41 o 8 2 1 3465.47 3467.86 25.90 o 9 2 1 192.42 225.93 6.76 o 10 2 1 17.77 19.22 4.23 o 11 2 1 1.24 5.10 3.18 o 12 2 1 295.99 265.21 10.82 o 13 2 1 667.13 611.67 16.38 o 14 2 1 849.81 842.11 21.62 o 15 2 1 338.54 336.49 15.82 o 16 2 1 63.00 49.81 9.95 o -16 3 1 2348.76 2417.03 144.42 o -15 3 1 3394.31 3530.01 60.95 o -14 3 1 1985.96 1970.39 33.36 o -13 3 1 2973.18 3011.73 43.21 o -12 3 1 4886.19 5051.41 52.65 o -11 3 1 5225.24 5226.80 45.99 o -10 3 1 11330.03 10959.27 93.48 o -9 3 1 11189.21 11180.77 77.31 o -8 3 1 3094.06 3242.08 24.45 o -7 3 1 5510.44 5512.27 38.67 o -6 3 1 1891.45 1810.00 16.17 o -5 3 1 202.04 202.96 4.88 o -4 3 1 1221.50 1241.19 12.51 o -3 3 1 356.28 335.77 6.08 o -2 3 1 26.50 33.08 4.85 o -1 3 1 3836.92 3917.91 56.04 o 0 3 1 524.62 555.81 10.14 o 1 3 1 2460.14 2500.24 27.23 o 2 3 1 7046.80 7353.18 53.24 o 3 3 1 4144.29 4121.15 29.33 o 4 3 1 10538.55 10628.13 65.49 o 5 3 1 13717.03 13760.96 83.64 o 6 3 1 9906.91 9679.46 54.58 o 7 3 1 9840.42 9672.37 58.90 o 8 3 1 9678.85 9562.46 56.63 o 9 3 1 11266.58 11274.53 69.78 o 10 3 1 7179.98 7166.82 64.91 o 11 3 1 6969.64 7077.52 77.28 o 12 3 1 5363.16 5350.72 78.34 o 13 3 1 2796.22 2690.68 37.46 o 14 3 1 2332.41 2346.65 37.38 o 15 3 1 2912.70 3019.25 64.37 o -15 4 1 21.34 24.55 11.45 o -14 4 1 60.54 68.36 8.17 o -13 4 1 78.96 72.78 7.88 o -12 4 1 120.78 126.76 7.81 o -11 4 1 2218.49 2138.23 25.36 o -10 4 1 506.58 497.22 10.04 o -9 4 1 389.43 397.64 8.48 o -8 4 1 3069.68 3006.47 24.22 o -7 4 1 10150.80 9922.37 62.60 o -6 4 1 6791.87 6757.84 51.52 o -5 4 1 9049.51 9332.50 65.95 o -4 4 1 6624.87 6185.79 42.39 o -3 4 1 9543.65 9164.75 66.21 o -2 4 1 25728.70 25659.98 192.93 o -1 4 1 9964.65 9731.80 87.85 o 0 4 1 13440.28 13723.29 120.70 o 1 4 1 8078.02 8780.73 125.73 o 2 4 1 15474.27 15865.96 137.76 o 3 4 1 9003.99 9081.85 66.23 o 4 4 1 10557.36 10870.60 71.74 o 5 4 1 3374.11 3283.96 26.78 o 6 4 1 6196.91 5950.74 42.03 o 7 4 1 1685.89 1631.55 15.77 o 8 4 1 502.43 471.97 9.39 o 9 4 1 199.40 199.71 6.45 o 10 4 1 193.14 206.49 7.95 o 11 4 1 24.65 19.82 5.46 o 12 4 1 7.46 6.23 3.44 o 13 4 1 126.68 142.08 8.68 o 14 4 1 912.08 946.48 29.71 o 15 4 1 270.53 237.83 18.84 o -15 5 1 303.62 317.38 15.97 o -14 5 1 78.45 60.10 11.44 o -13 5 1 36.95 28.50 6.21 o -12 5 1 344.43 315.73 12.77 o -11 5 1 98.48 99.52 8.31 o -10 5 1 3.55 10.47 3.40 o -9 5 1 291.19 315.22 10.23 o -8 5 1 25.09 19.98 3.74 o -7 5 1 20.20 21.83 3.74 o -6 5 1 99.53 123.12 6.45 o -5 5 1 147.03 137.68 5.22 o -4 5 1 705.51 777.57 10.69 o -3 5 1 77.95 93.83 4.14 o -2 5 1 1295.02 1469.34 21.08 o -1 5 1 422.48 384.59 9.89 o 0 5 1 283.84 290.17 9.57 o 1 5 1 14.18 -2.54 2.54 o 2 5 1 470.20 591.58 12.42 o 3 5 1 604.85 582.97 12.59 o 4 5 1 1404.06 1520.83 15.11 o 5 5 1 287.21 285.91 5.90 o 6 5 1 635.77 581.06 11.40 o 7 5 1 119.44 111.61 5.01 o 8 5 1 808.13 797.96 12.78 o 9 5 1 849.87 823.44 12.28 o 10 5 1 1296.93 1193.57 18.40 o 11 5 1 621.23 615.86 15.35 o 12 5 1 110.23 133.70 9.94 o 13 5 1 266.86 292.97 16.36 o 14 5 1 59.78 37.74 7.59 o 15 5 1 13.87 13.18 7.80 o -15 6 1 6.64 4.39 6.07 o -14 6 1 2.82 4.67 5.58 o -13 6 1 44.84 38.05 6.56 o -12 6 1 9.52 7.19 4.44 o -11 6 1 53.66 49.23 5.42 o -10 6 1 83.49 70.21 7.25 o -9 6 1 792.98 760.86 15.95 o -8 6 1 2648.74 2583.26 33.10 o -7 6 1 431.50 464.30 12.22 o -6 6 1 809.94 870.65 23.07 o -5 6 1 3537.34 3549.42 31.29 o -4 6 1 2145.83 2171.95 22.09 o -3 6 1 1735.14 1763.14 35.79 o -2 6 1 2992.19 3135.96 41.30 o -1 6 1 6984.61 7435.32 73.86 o 0 6 1 10155.11 10664.12 101.07 o 1 6 1 804.70 764.44 27.02 o 2 6 1 3577.61 3310.53 39.64 o 3 6 1 5130.76 5351.24 47.26 o 4 6 1 3467.25 3720.09 29.65 o 5 6 1 1554.73 1468.73 15.76 o 6 6 1 308.83 308.92 9.41 o 7 6 1 564.82 546.55 13.59 o 8 6 1 481.13 479.13 12.31 o 9 6 1 166.85 171.49 8.79 o 10 6 1 0.34 1.39 3.43 o 11 6 1 52.50 53.39 8.33 o 12 6 1 5.48 3.78 4.71 o 13 6 1 5.31 3.84 4.59 o 14 6 1 18.38 15.57 6.61 o 15 6 1 0.39 2.60 7.70 o -15 7 1 938.75 894.36 26.08 o -14 7 1 1689.80 1704.76 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