#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:32:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181065 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/45/2214559.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_2214559_Fobs loop_ _publ_author_name 'Win, Yip Foo' 'Teoh, Siang-Guan' 'Ng, Shea-Lin' 'Fun, Hoong-Kun' 'Ahmad, Syahida' _publ_section_title ; catena-Poly[[triphenyltin(IV)]-\m-2,4-dinitrobenzoato] ; _journal_coeditor_code BT2448 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2220 _journal_page_last m2221 _journal_volume 63 _journal_year 2007 _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 97.317 _cell_angle_gamma 90.000 _cell_length_a 6.5835 _cell_length_b 11.8399 _cell_length_c 29.0173 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.6112 _cod_data_source_file bt2448Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yfw15m in P21/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 472.73 _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 4752.30 4895.93 63.08 o 2 0 0 6791.85 7147.60 96.81 o 3 0 0 11356.42 11764.69 179.59 o 4 0 0 40611.20 41881.25 542.66 o 5 0 0 5832.18 5672.51 123.12 o 6 0 0 625.39 513.99 44.10 o 7 0 0 5529.08 5772.35 456.97 o 8 0 0 4975.88 5088.74 209.58 o 9 0 0 1600.66 1700.80 140.39 o 10 0 0 246.01 477.94 117.97 o 1 1 0 14522.50 14891.38 126.15 o 2 1 0 21729.60 22483.78 217.37 o 3 1 0 11840.63 11943.17 112.12 o 4 1 0 170.93 152.87 14.73 o 5 1 0 10955.67 11302.82 150.28 o 6 1 0 11225.95 11080.56 159.48 o 7 1 0 1307.57 1420.09 68.83 o 8 1 0 11.93 30.89 23.04 o 9 1 0 2660.27 2723.15 146.29 o 10 1 0 1910.32 1992.86 147.16 o 0 2 0 1793.53 1843.45 28.87 o 1 2 0 1352.84 1320.01 24.37 o 2 2 0 565.91 622.54 18.15 o 3 2 0 14617.84 15064.81 150.83 o 4 2 0 6256.38 6295.73 73.51 o 5 2 0 1211.86 1180.66 35.82 o 6 2 0 195.69 243.16 28.56 o 7 2 0 1693.68 1945.93 106.15 o 8 2 0 3397.11 3417.51 120.15 o 9 2 0 634.42 623.27 89.66 o 10 2 0 22.78 29.19 39.01 o 1 3 0 12528.32 12372.01 109.67 o 2 3 0 6979.99 6713.95 72.61 o 3 3 0 3437.29 3380.39 51.08 o 4 3 0 212.05 262.59 16.84 o 5 3 0 1476.29 1473.85 34.68 o 6 3 0 4994.26 4974.01 107.39 o 7 3 0 101.01 51.20 30.05 o 8 3 0 38.89 50.61 27.49 o 9 3 0 1393.11 1418.24 105.14 o 10 3 0 776.18 995.41 112.64 o 0 4 0 1126.92 1421.49 39.20 o 1 4 0 67.37 212.09 17.00 o 2 4 0 358.48 355.85 18.10 o 3 4 0 55.02 89.72 12.84 o 4 4 0 3672.67 3625.35 62.95 o 5 4 0 45.48 28.44 9.70 o 6 4 0 60.89 63.76 17.56 o 7 4 0 62.47 11.89 17.24 o 8 4 0 554.62 421.69 96.94 o 9 4 0 15.27 17.34 35.67 o 10 4 0 74.60 86.40 73.90 o 1 5 0 699.13 708.36 21.32 o 2 5 0 315.67 283.70 15.01 o 3 5 0 450.46 547.17 21.11 o 4 5 0 492.97 560.63 27.17 o 5 5 0 16.90 59.13 14.32 o 6 5 0 71.15 75.69 21.97 o 7 5 0 253.53 119.60 54.01 o 8 5 0 334.06 292.62 53.11 o 9 5 0 0.36 15.49 37.42 o 10 5 0 217.02 23.53 108.21 o 0 6 0 17.37 34.36 11.75 o 1 6 0 0.14 89.59 11.18 o 2 6 0 175.66 196.07 13.95 o 3 6 0 0.15 11.31 8.29 o 4 6 0 118.11 115.42 17.28 o 5 6 0 235.74 262.92 25.84 o 6 6 0 8.91 54.68 18.72 o 7 6 0 20.49 25.23 25.36 o 8 6 0 156.14 117.77 46.16 o 9 6 0 94.12 34.48 43.37 o 10 6 0 6.89 12.01 45.34 o 1 7 0 3962.86 4033.06 49.96 o 2 7 0 844.96 867.05 27.82 o 3 7 0 1251.55 1185.61 29.43 o 4 7 0 3.00 -3.26 12.96 o 5 7 0 1160.82 1151.18 52.24 o 6 7 0 2516.05 2382.63 83.40 o 7 7 0 56.38 59.36 31.09 o 8 7 0 218.99 233.03 51.95 o 9 7 0 581.22 863.08 110.35 o 0 8 0 9883.32 10453.02 135.48 o 1 8 0 758.07 837.40 24.34 o 2 8 0 128.76 188.04 16.93 o 3 8 0 2229.91 2221.17 52.57 o 4 8 0 5338.44 5189.16 98.64 o 5 8 0 372.98 339.94 38.55 o 6 8 0 179.31 133.98 37.09 o 7 8 0 420.14 469.12 45.41 o 8 8 0 1133.04 1237.50 119.89 o 9 8 0 314.42 432.31 82.19 o 1 9 0 3144.62 3178.78 52.36 o 2 9 0 3844.77 3924.52 67.87 o 3 9 0 3329.14 3311.04 71.50 o 4 9 0 545.57 614.94 45.51 o 5 9 0 2964.79 2988.43 118.69 o 6 9 0 1286.00 1132.50 93.70 o 7 9 0 931.28 1082.34 70.42 o 8 9 0 1.35 -27.36 37.02 o 9 9 0 1296.35 1418.02 138.70 o 0 10 0 7588.04 7995.22 137.74 o 1 10 0 2962.78 2971.38 55.73 o 2 10 0 68.74 80.44 19.38 o 3 10 0 7559.54 7438.28 138.44 o 4 10 0 2775.49 2839.85 99.54 o 5 10 0 5688.01 5631.11 139.32 o 6 10 0 77.37 68.23 36.03 o 7 10 0 1833.34 1825.07 91.82 o 8 10 0 1313.06 1402.29 136.72 o 9 10 0 1019.00 1150.74 239.75 o 1 11 0 3947.26 3731.65 87.57 o 2 11 0 3529.28 3717.00 98.60 o 3 11 0 4854.31 4764.28 126.58 o 4 11 0 730.07 591.37 70.19 o 5 11 0 1412.80 1455.05 100.19 o 6 11 0 3582.53 3711.71 165.26 o 7 11 0 645.41 517.76 86.35 o 8 11 0 172.29 190.88 123.35 o 0 12 0 8366.26 8650.29 232.92 o 1 12 0 2455.71 2427.06 72.45 o 2 12 0 227.42 254.67 34.10 o 3 12 0 1911.91 1981.74 142.34 o 4 12 0 3607.48 3345.52 226.98 o 5 12 0 930.47 1058.43 82.04 o 6 12 0 44.17 28.87 36.78 o 7 12 0 1202.02 1158.69 106.08 o 8 12 0 2146.40 1939.56 211.94 o 1 13 0 3087.13 3189.58 92.15 o 2 13 0 2765.15 2771.90 87.94 o 3 13 0 1976.07 1875.29 95.99 o 4 13 0 603.02 540.86 107.02 o 5 13 0 1488.33 1644.20 118.45 o 6 13 0 2064.60 2308.15 246.48 o 7 13 0 913.56 796.50 84.12 o 0 14 0 838.13 963.27 87.92 o 1 14 0 1089.52 1122.79 60.50 o 2 14 0 0.04 21.59 24.92 o 3 14 0 760.78 801.73 64.36 o 4 14 0 1101.31 994.27 115.63 o 5 14 0 443.71 561.04 101.26 o 6 14 0 143.30 25.08 74.80 o 7 14 0 824.12 791.40 92.60 o 1 15 0 805.69 929.07 70.28 o 2 15 0 868.40 793.93 59.35 o 3 15 0 237.87 189.04 36.40 o 4 15 0 4.26 -33.84 33.84 o 5 15 0 145.75 235.12 65.22 o 6 15 0 210.61 81.50 58.03 o 0 16 0 121.43 101.60 65.27 o 1 16 0 78.41 81.55 39.53 o 2 16 0 15.15 57.59 32.87 o 3 16 0 105.04 120.47 32.73 o 4 16 0 366.55 328.39 63.76 o 5 16 0 9.61 -17.82 37.33 o 6 16 0 6.41 26.46 72.67 o 1 17 0 29.78 31.03 34.25 o 2 17 0 2.60 48.81 37.23 o 3 17 0 56.49 23.28 41.25 o 4 17 0 13.38 81.18 41.23 o 5 17 0 0.54 32.01 36.13 o 0 18 0 192.77 289.77 96.44 o 1 18 0 288.29 399.68 74.59 o 2 18 0 26.39 26.95 37.73 o 3 18 0 186.77 153.19 53.97 o 1 19 0 201.43 201.10 65.19 o 2 19 0 495.74 559.58 113.93 o -10 1 1 137.76 144.78 117.30 o -9 1 1 0.40 19.84 28.24 o -8 1 1 0.90 85.74 28.97 o -7 1 1 524.64 415.57 48.17 o -6 1 1 3055.94 3308.70 91.98 o -5 1 1 205.38 203.56 18.15 o -4 1 1 3620.83 4395.22 59.87 o -3 1 1 3147.12 3115.63 45.23 o -2 1 1 14189.26 15129.39 143.25 o -1 1 1 658.66 692.74 13.38 o 1 1 1 23570.39 23535.15 204.30 o 2 1 1 12799.66 13997.77 134.45 o 3 1 1 307.23 309.45 16.48 o 4 1 1 182.10 164.45 12.13 o 5 1 1 872.45 748.08 45.22 o 6 1 1 22.93 17.31 12.04 o 7 1 1 212.23 177.56 29.66 o 8 1 1 212.69 214.41 39.31 o 9 1 1 245.29 179.27 42.04 o 10 1 1 29.75 26.08 39.80 o -10 2 1 143.27 122.92 51.56 o -9 2 1 1109.63 1102.32 93.11 o -8 2 1 603.87 514.16 70.70 o -7 2 1 58.58 96.07 25.58 o -6 2 1 4132.49 4267.78 86.74 o -5 2 1 4418.77 4513.26 71.16 o -4 2 1 673.74 711.19 20.59 o -3 2 1 243.07 261.10 12.84 o -2 2 1 5839.27 5659.96 71.21 o -1 2 1 12117.26 12356.68 109.30 o 0 2 1 2311.05 2371.17 47.43 o 1 2 1 10556.07 10416.51 96.95 o 2 2 1 463.03 467.37 16.26 o 3 2 1 8382.70 8827.04 84.31 o 4 2 1 207.47 226.02 18.50 o 5 2 1 1432.66 1276.46 41.64 o 6 2 1 4657.97 4785.68 88.40 o 7 2 1 792.31 891.27 136.74 o 8 2 1 196.95 216.70 39.67 o 9 2 1 222.11 213.04 44.39 o 10 2 1 417.16 508.04 86.11 o -10 3 1 826.97 935.02 163.95 o -9 3 1 0.02 19.82 25.14 o -8 3 1 921.10 1006.88 92.95 o -7 3 1 1574.19 1620.57 79.15 o -6 3 1 4878.04 4878.10 93.73 o -5 3 1 248.79 289.44 20.67 o -4 3 1 6200.82 6342.29 74.44 o -3 3 1 18894.55 19774.96 181.07 o -2 3 1 5425.57 5507.55 60.22 o -1 3 1 2933.19 2940.69 37.39 o 0 3 1 59907.50 60811.83 435.28 o 1 3 1 10307.35 10191.07 105.46 o 2 3 1 3961.30 4056.88 50.36 o 3 3 1 46.77 48.12 8.10 o 4 3 1 8479.05 8427.76 106.47 o 5 3 1 1661.83 1644.10 40.88 o 6 3 1 2.58 13.50 12.49 o 7 3 1 148.51 118.30 31.34 o 8 3 1 3070.26 3229.89 168.25 o 9 3 1 2222.86 2331.61 128.83 o 10 3 1 0.68 35.14 43.55 o -10 4 1 833.14 716.35 149.82 o -8 4 1 1833.70 1690.70 144.34 o -7 4 1 67.05 41.71 22.94 o -6 4 1 4022.25 3963.64 81.58 o -5 4 1 9655.35 10207.89 126.64 o -4 4 1 3266.03 3224.48 65.41 o -3 4 1 2085.99 1999.06 45.61 o -2 4 1 3145.47 2859.84 36.92 o -1 4 1 24136.36 24032.47 199.43 o 0 4 1 7284.53 7391.65 81.50 o 1 4 1 4247.00 4519.38 61.13 o 2 4 1 10662.84 10675.07 110.76 o 3 4 1 20272.90 20259.30 187.77 o 4 4 1 1206.43 1130.78 32.48 o 5 4 1 929.61 960.23 34.35 o 6 4 1 8391.57 8380.76 116.00 o 7 4 1 1617.10 1785.08 100.51 o 8 4 1 396.90 472.36 57.31 o 9 4 1 370.85 526.31 84.71 o 10 4 1 1322.41 1594.41 152.06 o -10 5 1 671.64 669.92 151.61 o -9 5 1 154.18 88.40 43.48 o -8 5 1 2361.00 2088.86 433.18 o -7 5 1 4640.39 4702.62 135.98 o -6 5 1 3651.80 3591.09 76.25 o -5 5 1 1441.88 1447.73 63.30 o -4 5 1 6446.54 6631.56 96.23 o -3 5 1 24176.64 24076.57 227.11 o -2 5 1 5919.86 5946.97 63.58 o -1 5 1 29.17 18.15 6.94 o 0 5 1 38858.58 39348.25 333.90 o 1 5 1 13766.79 13399.50 122.22 o 2 5 1 678.56 677.14 21.11 o 3 5 1 343.36 327.25 20.61 o 4 5 1 8931.28 8885.01 102.23 o 5 5 1 11097.68 11313.66 154.72 o 6 5 1 1151.73 1256.06 50.39 o 7 5 1 122.92 105.41 29.40 o 8 5 1 2854.09 2729.63 131.41 o 9 5 1 1987.66 2366.64 151.70 o 10 5 1 336.75 256.89 69.42 o -10 6 1 1409.68 1530.48 218.90 o -8 6 1 915.87 1128.94 163.61 o -7 6 1 98.74 28.59 23.03 o -6 6 1 5262.76 5223.75 125.77 o -5 6 1 5682.56 5520.92 105.15 o -4 6 1 3915.58 3715.09 78.94 o -3 6 1 1996.59 1986.35 36.73 o -2 6 1 9913.00 10086.34 106.06 o -1 6 1 16164.75 15690.40 129.51 o 0 6 1 11959.73 12445.17 102.81 o 1 6 1 56.08 73.03 10.15 o 2 6 1 13448.72 13200.95 124.01 o 3 6 1 14351.19 14112.98 139.14 o 4 6 1 5016.71 4967.49 90.92 o 5 6 1 1125.14 1251.79 45.35 o 6 6 1 4708.17 4848.20 142.09 o 7 6 1 2201.22 2265.61 112.86 o 8 6 1 1157.27 1316.97 104.83 o 9 6 1 1249.33 1461.92 130.35 o 10 6 1 1387.28 1675.45 193.33 o -9 7 1 23.15 9.35 35.46 o -8 7 1 1612.36 1445.50 180.31 o -7 7 1 3606.14 3624.02 143.16 o -6 7 1 1978.41 2053.91 110.75 o -5 7 1 75.85 103.29 20.90 o -4 7 1 3154.82 3049.76 69.37 o -3 7 1 13944.75 13696.66 125.44 o -2 7 1 2917.96 2962.68 55.53 o -1 7 1 154.01 208.12 16.53 o 0 7 1 6517.17 6472.56 64.21 o 1 7 1 10500.49 10273.27 93.99 o 2 7 1 2089.53 1987.66 38.66 o 3 7 1 1540.96 1610.67 34.55 o 4 7 1 5908.01 5773.12 100.88 o 5 7 1 9054.91 8668.03 149.36 o 6 7 1 1298.23 1288.89 67.61 o 7 7 1 505.81 637.74 83.07 o 8 7 1 1981.93 2072.43 127.81 o 9 7 1 2319.67 2236.51 160.76 o -9 8 1 1543.11 1635.12 139.73 o -8 8 1 2273.15 2293.48 211.16 o -7 8 1 5.92 11.71 19.45 o -6 8 1 2027.87 2142.60 85.14 o -5 8 1 1401.32 1443.64 76.75 o -4 8 1 4557.39 4486.17 90.12 o -3 8 1 55.12 68.54 16.02 o -2 8 1 9794.69 9884.07 121.34 o -1 8 1 3403.38 3285.95 51.60 o 0 8 1 4268.94 4307.86 53.84 o 1 8 1 478.87 443.53 19.62 o 2 8 1 8097.90 7944.31 101.21 o 3 8 1 4182.58 4062.63 73.74 o 4 8 1 761.08 844.14 43.52 o 5 8 1 347.01 345.47 45.24 o 6 8 1 5595.84 5410.25 143.31 o 7 8 1 1746.63 1754.47 103.62 o 8 8 1 570.36 897.60 107.14 o 9 8 1 628.82 742.49 101.93 o -9 9 1 139.48 169.11 60.78 o -8 9 1 774.58 939.55 162.83 o -7 9 1 343.68 379.12 44.88 o -6 9 1 690.62 667.55 93.85 o -5 9 1 54.02 90.66 27.58 o -4 9 1 3486.31 3231.81 104.60 o -3 9 1 878.64 908.35 40.02 o -2 9 1 748.98 686.97 30.95 o -1 9 1 196.24 265.92 17.09 o 0 9 1 2891.40 2961.98 48.77 o 1 9 1 1385.55 1588.52 37.71 o 2 9 1 2822.60 2894.19 57.89 o 3 9 1 593.97 706.53 35.75 o 4 9 1 2728.89 2836.22 83.94 o 5 9 1 437.38 468.93 43.32 o 6 9 1 254.23 214.14 50.29 o 7 9 1 678.64 798.67 94.78 o 8 9 1 1288.68 1267.64 126.34 o 9 9 1 302.71 379.08 82.61 o -9 10 1 26.81 -37.05 37.05 o -8 10 1 141.50 134.50 58.88 o -7 10 1 25.82 26.61 26.15 o -6 10 1 453.80 515.79 61.04 o -5 10 1 274.71 338.72 47.98 o -4 10 1 39.60 -0.83 21.53 o -3 10 1 261.28 289.89 28.65 o -2 10 1 1608.51 1561.48 53.97 o -1 10 1 163.68 171.94 23.19 o 0 10 1 1975.86 1920.41 47.74 o 1 10 1 2766.47 2727.12 55.00 o 2 10 1 28.77 39.67 16.02 o 3 10 1 10.60 26.84 15.11 o 4 10 1 918.49 782.46 72.67 o 5 10 1 5.55 8.45 24.64 o 6 10 1 27.64 26.59 33.61 o 7 10 1 140.27 136.50 35.27 o 8 10 1 0.14 32.17 44.51 o 9 10 1 20.98 -33.40 43.11 o -8 11 1 23.04 68.09 81.08 o -7 11 1 208.83 173.94 42.49 o -6 11 1 258.41 162.29 58.57 o -5 11 1 37.74 -19.47 26.71 o -4 11 1 266.57 254.63 45.82 o -3 11 1 32.33 82.30 26.60 o -2 11 1 1060.03 1101.55 58.20 o -1 11 1 393.17 480.37 37.11 o 0 11 1 400.23 469.25 34.07 o 1 11 1 535.75 601.47 40.79 o 2 11 1 64.06 83.49 21.70 o 3 11 1 2.37 34.50 24.38 o 4 11 1 66.87 15.49 33.12 o 5 11 1 0.75 8.57 21.82 o 6 11 1 62.01 101.18 38.20 o 7 11 1 6.91 0.73 25.85 o 8 11 1 3.74 2.84 42.44 o -8 12 1 36.93 20.82 45.81 o -7 12 1 5.03 -8.20 48.40 o -6 12 1 145.05 94.77 59.28 o -5 12 1 270.89 183.91 50.96 o -4 12 1 509.96 541.29 147.24 o -3 12 1 4.45 48.71 30.33 o -2 12 1 38.85 34.37 21.82 o -1 12 1 344.30 430.95 45.90 o 0 12 1 149.86 123.36 23.25 o 1 12 1 630.71 627.22 43.32 o 2 12 1 58.63 82.83 26.20 o 3 12 1 908.18 935.62 75.85 o 4 12 1 494.42 469.09 67.66 o 5 12 1 0.15 24.94 26.64 o 6 12 1 10.59 63.13 38.17 o 7 12 1 3.39 27.92 31.86 o 8 12 1 0.54 67.90 37.68 o -7 13 1 265.71 357.28 59.72 o -6 13 1 79.03 88.10 36.85 o -5 13 1 0.09 -16.34 28.34 o -4 13 1 29.58 2.38 30.80 o -3 13 1 1260.36 1222.85 81.71 o -2 13 1 2.31 8.26 22.81 o -1 13 1 129.87 119.86 30.26 o 0 13 1 136.13 125.79 27.02 o 1 13 1 383.77 501.85 43.53 o 2 13 1 165.63 131.46 29.88 o 3 13 1 240.83 276.44 46.14 o 4 13 1 319.99 281.77 108.56 o 5 13 1 294.11 232.85 55.68 o 6 13 1 11.61 27.98 43.74 o 7 13 1 0.24 2.43 33.71 o -7 14 1 12.88 47.83 42.70 o -6 14 1 875.78 751.75 132.78 o -5 14 1 856.25 903.38 93.47 o -4 14 1 208.84 232.89 63.15 o -3 14 1 2.45 27.68 38.24 o -2 14 1 1528.27 1615.02 74.73 o -1 14 1 1036.80 1111.80 61.50 o 0 14 1 1004.05 990.96 68.81 o 1 14 1 130.33 117.97 32.70 o 2 14 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