#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209381.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_2209381_Fobs loop_ _publ_author_name Aziz-ur-Rehman 'Helliwell, Madeleine' 'Ali, Saqib' 'Shahzadi, Saira' _publ_section_title ; (4-Chloro-3,5-dinitrobenzoato)triphenyltin(IV) ; _journal_coeditor_code AT2046 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1656 _journal_page_last m1657 _journal_volume 62 _journal_year 2006 _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 103.156 _cell_angle_gamma 90.000 _cell_length_a 12.7457 _cell_length_b 8.3919 _cell_length_c 22.3719 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.7998 _[local]_cod_data_source_file at2046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ar539m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.41 _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 2085.01 1630.32 58.72 o 2 0 0 375.83 317.65 10.90 o 3 0 0 1108.10 1196.23 32.63 o 4 0 0 32429.10 30754.79 669.73 o 5 0 0 25767.96 24988.67 590.29 o 6 0 0 5870.31 5393.15 124.74 o 7 0 0 14534.06 12996.22 662.73 o 8 0 0 3001.51 2734.54 70.07 o 9 0 0 2564.44 2206.03 188.38 o 10 0 0 6018.78 5622.84 165.63 o 11 0 0 7867.10 7911.85 228.28 o 12 0 0 6959.70 7109.12 234.98 o 13 0 0 223.42 256.30 31.02 o 14 0 0 3910.64 4314.44 142.74 o 15 0 0 4955.02 4991.67 164.32 o 1 1 0 1895.61 1979.00 46.85 o 2 1 0 8.93 -3.91 4.61 o 3 1 0 2483.22 2174.67 39.74 o 4 1 0 12888.36 12576.77 191.72 o 5 1 0 1570.48 1765.16 31.96 o 6 1 0 2789.71 2515.37 44.20 o 7 1 0 1595.22 1481.20 32.83 o 8 1 0 3467.12 3303.97 68.14 o 9 1 0 3019.38 2767.79 86.95 o 10 1 0 1331.58 1208.38 37.23 o 11 1 0 79.98 99.23 15.05 o 12 1 0 652.25 694.85 38.87 o 13 1 0 471.66 570.66 29.04 o 14 1 0 20.39 27.79 16.38 o 15 1 0 48.07 32.49 19.09 o 0 2 0 9920.71 12482.96 327.81 o 1 2 0 17035.62 19702.22 328.58 o 2 2 0 29823.87 32489.60 539.09 o 3 2 0 9257.85 9394.92 228.36 o 4 2 0 17461.82 18042.38 302.98 o 5 2 0 58.86 40.31 12.27 o 6 2 0 1127.42 1095.27 23.59 o 7 2 0 1817.67 1809.47 35.09 o 8 2 0 6739.22 6421.39 135.18 o 9 2 0 115.16 116.96 12.27 o 10 2 0 471.44 506.72 21.00 o 11 2 0 5079.03 4985.19 105.54 o 12 2 0 2000.21 2114.91 56.63 o 13 2 0 201.54 206.05 24.79 o 14 2 0 2147.31 2239.74 63.07 o 15 2 0 1562.46 1681.13 101.81 o 1 3 0 2725.49 2930.68 53.13 o 2 3 0 19279.36 20654.92 428.57 o 3 3 0 5897.68 6036.69 105.55 o 4 3 0 1069.32 1159.24 29.18 o 5 3 0 18012.16 18289.46 309.82 o 6 3 0 2060.79 1986.59 66.74 o 7 3 0 2260.31 2030.40 49.05 o 8 3 0 1254.41 1275.35 28.84 o 9 3 0 12516.87 12441.84 197.19 o 10 3 0 3730.85 3595.81 66.21 o 11 3 0 14.80 15.95 12.40 o 12 3 0 2460.23 2580.49 66.07 o 13 3 0 3315.77 3404.99 120.20 o 14 3 0 3978.23 3934.91 179.09 o 0 4 0 0.16 26.58 10.48 o 1 4 0 2923.38 3242.91 60.16 o 2 4 0 849.76 959.66 22.30 o 3 4 0 4125.91 4931.04 88.36 o 4 4 0 6296.82 6908.70 121.62 o 5 4 0 358.93 361.97 20.50 o 6 4 0 42.22 43.91 10.11 o 7 4 0 306.38 324.19 17.35 o 8 4 0 3.31 8.87 11.35 o 9 4 0 1123.55 1121.32 31.18 o 10 4 0 1398.97 1349.07 36.36 o 11 4 0 1616.80 1599.13 59.51 o 12 4 0 86.26 121.51 20.09 o 13 4 0 0.23 8.19 22.37 o 14 4 0 5.93 32.24 33.12 o 1 5 0 12715.52 14527.81 248.81 o 2 5 0 3620.25 3772.30 79.31 o 3 5 0 8959.83 9642.05 186.40 o 4 5 0 20.72 30.90 7.58 o 5 5 0 6943.31 7137.38 162.01 o 6 5 0 6471.90 6200.21 143.00 o 7 5 0 190.62 188.59 17.00 o 8 5 0 72.75 81.25 14.39 o 9 5 0 2246.90 2083.82 75.92 o 10 5 0 1922.19 1950.64 76.15 o 11 5 0 12.90 13.81 15.16 o 12 5 0 1228.39 1219.48 49.13 o 13 5 0 2790.66 2837.80 85.76 o 0 6 0 15464.68 16670.26 446.89 o 1 6 0 1846.06 1926.36 47.12 o 2 6 0 174.38 188.69 14.10 o 3 6 0 9310.59 10293.78 201.03 o 4 6 0 6904.60 7281.44 166.69 o 5 6 0 3878.48 3878.40 96.65 o 6 6 0 2988.31 2860.38 76.30 o 7 6 0 12686.23 11864.70 350.14 o 8 6 0 5124.68 4786.76 118.45 o 9 6 0 1251.33 1208.18 124.28 o 10 6 0 874.76 917.41 42.69 o 11 6 0 3269.24 3320.09 95.02 o 12 6 0 1313.87 1352.31 53.76 o 1 7 0 595.32 658.89 26.22 o 2 7 0 129.46 145.11 24.19 o 3 7 0 0.12 10.82 12.86 o 4 7 0 92.59 64.51 14.84 o 5 7 0 2321.80 2433.21 69.11 o 6 7 0 302.21 290.12 23.11 o 7 7 0 191.40 175.09 44.99 o 8 7 0 0.25 -10.01 32.73 o 9 7 0 358.70 305.67 35.31 o 10 7 0 241.27 234.79 55.69 o 11 7 0 15.49 43.50 21.04 o 0 8 0 463.59 588.27 37.84 o 1 8 0 2352.84 2477.31 62.13 o 2 8 0 30.75 38.97 14.95 o 3 8 0 5473.79 5619.06 137.29 o 4 8 0 7627.74 7622.13 190.48 o 5 8 0 27.69 37.41 15.90 o 6 8 0 96.76 95.73 26.13 o 7 8 0 3236.42 3196.24 177.19 o 8 8 0 6238.53 6151.23 236.01 o 9 8 0 5.14 0.19 24.73 o 10 8 0 1899.96 1581.71 76.19 o 1 9 0 1415.15 1532.75 71.59 o 2 9 0 938.69 1046.68 43.46 o 3 9 0 551.01 652.87 35.92 o 4 9 0 73.00 112.26 43.53 o 5 9 0 3031.67 2956.23 110.68 o 6 9 0 383.73 418.70 42.66 o 7 9 0 490.18 562.24 59.21 o 0 10 0 1059.73 979.89 74.84 o 1 10 0 179.37 212.85 31.16 o 2 10 0 27.04 -5.67 24.23 o 3 10 0 62.75 86.11 30.28 o 4 10 0 1311.85 1451.92 73.28 o -15 1 1 1290.56 1494.99 56.76 o -14 1 1 23.03 50.60 16.93 o -13 1 1 2317.46 2309.22 61.78 o -12 1 1 7317.86 7463.71 154.87 o -11 1 1 1955.72 1978.64 59.46 o -10 1 1 2350.16 2364.27 51.73 o -9 1 1 10274.83 9982.79 194.47 o -8 1 1 4354.59 4370.46 98.83 o -7 1 1 2264.90 1962.11 41.01 o -6 1 1 189.66 159.73 14.69 o -5 1 1 28154.43 27065.60 408.14 o -4 1 1 3714.29 3442.76 55.71 o -3 1 1 1256.11 1237.58 22.47 o -2 1 1 4964.63 4927.12 100.04 o -1 1 1 17622.69 20585.22 429.87 o 0 1 1 26221.78 29844.21 777.67 o 1 1 1 1478.03 1526.87 30.42 o 2 1 1 46772.51 48004.94 797.98 o 3 1 1 9175.42 8767.80 148.96 o 4 1 1 78.96 132.75 32.72 o 5 1 1 1421.92 1317.56 25.42 o 6 1 1 12026.66 11824.89 183.19 o 7 1 1 7528.23 6904.76 110.11 o 8 1 1 8.43 19.62 6.75 o 9 1 1 1620.62 1417.53 55.52 o 10 1 1 5086.17 5124.66 97.60 o 11 1 1 6020.33 5988.90 125.82 o 12 1 1 95.84 124.89 16.57 o 13 1 1 2228.93 2308.27 61.98 o 14 1 1 2844.32 3054.86 78.51 o 15 1 1 1150.32 1356.93 58.39 o -15 2 1 181.15 172.91 29.22 o -14 2 1 2893.88 3046.72 117.64 o -13 2 1 1897.32 1913.22 54.60 o -12 2 1 179.98 217.58 18.02 o -11 2 1 1414.59 1414.98 37.69 o -10 2 1 5174.41 5101.59 180.58 o -9 2 1 1718.16 1550.12 66.40 o -8 2 1 416.99 364.65 14.07 o -7 2 1 6125.56 5751.55 94.09 o -6 2 1 11017.54 11040.38 171.36 o -5 2 1 96.96 84.87 9.17 o -4 2 1 3324.34 3148.76 57.57 o -3 2 1 10682.88 10836.65 291.77 o -2 2 1 76305.57 83441.52 2785.86 o -1 2 1 9109.43 10470.04 221.74 o 0 2 1 7190.28 8067.41 151.68 o 1 2 1 2269.22 2376.27 39.08 o 2 2 1 58739.77 64512.69 984.68 o 3 2 1 161.86 146.02 6.80 o 4 2 1 19051.82 18950.75 318.82 o 5 2 1 4075.25 3738.60 68.95 o 6 2 1 413.26 402.46 25.47 o 7 2 1 10.62 22.58 5.84 o 8 2 1 14880.03 14336.19 222.88 o 9 2 1 4632.08 4628.86 100.76 o 10 2 1 1022.08 998.06 29.09 o 11 2 1 2635.44 2541.04 62.52 o 12 2 1 2985.03 3175.80 76.54 o 13 2 1 638.63 685.83 31.89 o 14 2 1 482.97 503.58 36.58 o 15 2 1 2380.65 2652.76 104.72 o -14 3 1 280.58 280.02 46.41 o -13 3 1 569.56 638.13 40.14 o -12 3 1 1028.38 1010.77 39.89 o -11 3 1 91.47 116.10 15.45 o -10 3 1 31.33 27.58 9.39 o -9 3 1 133.70 121.85 11.02 o -8 3 1 35.99 66.24 8.46 o -7 3 1 24.38 15.52 7.84 o -6 3 1 3717.95 3818.17 78.20 o -5 3 1 230.94 205.21 13.27 o -4 3 1 4168.82 4121.35 137.27 o -3 3 1 2051.02 2262.14 59.91 o -2 3 1 1136.72 1193.10 32.82 o -1 3 1 1785.19 1938.59 56.71 o 0 3 1 893.32 832.47 24.21 o 1 3 1 2401.75 3021.92 71.86 o 2 3 1 3048.57 3409.99 56.52 o 3 3 1 10433.78 11754.50 183.77 o 4 3 1 983.99 1028.54 21.52 o 5 3 1 13.67 20.75 6.52 o 6 3 1 377.12 455.52 16.04 o 7 3 1 1284.19 1297.14 46.38 o 8 3 1 50.22 71.63 9.05 o 9 3 1 203.48 227.00 13.30 o 10 3 1 416.17 428.87 18.32 o 11 3 1 115.89 113.00 18.31 o 12 3 1 343.11 407.85 30.30 o 13 3 1 302.44 286.30 69.32 o 14 3 1 670.36 639.68 95.41 o -14 4 1 2302.97 2382.46 128.19 o -13 4 1 3543.30 3695.90 128.65 o -12 4 1 387.36 391.34 43.56 o -11 4 1 3872.97 3759.34 84.30 o -10 4 1 9600.32 9515.55 185.29 o -9 4 1 3383.57 3359.25 74.54 o -8 4 1 734.88 718.54 26.03 o -7 4 1 8675.15 8912.38 396.07 o -6 4 1 18859.13 18701.46 399.54 o -5 4 1 2375.35 2405.06 63.33 o -4 4 1 94.98 72.15 8.39 o -3 4 1 26720.24 29770.45 553.34 o -2 4 1 3149.53 3128.59 88.66 o -1 4 1 398.74 425.36 13.34 o 0 4 1 8161.82 8441.24 162.56 o 1 4 1 24099.99 27174.71 456.84 o 2 4 1 5082.72 5371.70 95.34 o 3 4 1 108.20 145.08 8.59 o 4 4 1 22422.65 23033.38 357.44 o 5 4 1 16702.46 16819.44 287.20 o 6 4 1 6967.08 6767.65 225.05 o 7 4 1 3051.04 3061.69 68.77 o 8 4 1 3742.55 3620.73 80.03 o 9 4 1 7578.94 7124.84 176.46 o 10 4 1 1.01 23.45 10.56 o 11 4 1 1965.62 1982.74 55.76 o 12 4 1 7017.78 7277.95 155.27 o 13 4 1 2335.47 2450.17 94.57 o 14 4 1 145.91 147.15 41.92 o -13 5 1 975.95 1058.82 90.28 o -12 5 1 1035.72 1084.31 50.54 o -11 5 1 377.77 379.50 36.71 o -10 5 1 18.67 35.01 12.16 o -9 5 1 1380.55 1423.33 40.84 o -8 5 1 7.18 10.32 12.46 o -7 5 1 1341.15 1314.54 42.63 o -6 5 1 3231.71 3095.46 110.05 o -5 5 1 8103.68 8066.10 180.84 o -4 5 1 3344.55 3516.29 74.88 o -3 5 1 422.10 469.80 18.30 o -2 5 1 1114.48 1162.60 30.93 o -1 5 1 1337.51 1250.81 32.64 o 0 5 1 1922.62 2068.20 47.71 o 1 5 1 768.14 789.39 20.57 o 2 5 1 1083.41 1263.43 32.81 o 3 5 1 864.11 834.90 24.66 o 4 5 1 2875.36 2919.31 99.87 o 5 5 1 102.06 130.83 28.30 o 6 5 1 3003.47 2980.90 76.27 o 7 5 1 389.31 351.60 21.17 o 8 5 1 768.09 729.78 38.46 o 9 5 1 1223.81 1099.53 51.85 o 10 5 1 1935.85 1907.91 61.30 o 11 5 1 1024.57 1006.47 83.53 o 12 5 1 15.12 10.56 17.10 o 13 5 1 1573.39 1683.99 61.99 o -12 6 1 73.24 82.84 19.55 o -11 6 1 862.54 895.58 49.72 o -10 6 1 1114.70 1109.23 46.49 o -9 6 1 883.83 829.10 36.82 o -8 6 1 619.58 618.79 31.15 o -7 6 1 2970.22 2940.46 78.79 o -6 6 1 4.32 12.36 11.92 o -5 6 1 1185.78 1148.41 60.16 o -4 6 1 5368.25 5643.93 132.76 o -3 6 1 796.60 819.66 26.84 o -2 6 1 4626.01 4929.33 125.48 o -1 6 1 4.39 7.89 8.81 o 0 6 1 2438.71 2588.65 59.40 o 1 6 1 4957.86 5216.59 132.71 o 2 6 1 736.82 719.59 28.28 o 3 6 1 1252.90 1232.27 34.35 o 4 6 1 83.71 134.88 14.99 o 5 6 1 3836.03 3829.62 95.71 o 6 6 1 329.94 332.15 21.83 o 7 6 1 1239.63 1209.42 43.41 o 8 6 1 5005.62 4662.41 148.30 o 9 6 1 105.60 115.49 24.37 o 10 6 1 1019.37 956.28 44.16 o 11 6 1 711.71 661.01 46.42 o 12 6 1 707.76 695.19 62.67 o -11 7 1 621.98 676.96 40.71 o -10 7 1 267.21 326.73 29.64 o -9 7 1 2850.29 2821.73 104.92 o -8 7 1 11854.78 11372.50 326.37 o -7 7 1 391.70 368.26 36.66 o -6 7 1 974.00 1006.99 39.51 o -5 7 1 5091.49 5131.70 125.49 o -4 7 1 971.68 1042.90 38.92 o -3 7 1 527.57 524.03 30.87 o -2 7 1 6978.34 7415.15 150.38 o -1 7 1 14968.50 15995.15 306.09 o 0 7 1 448.29 455.25 28.09 o 1 7 1 1.08 -4.55 10.09 o 2 7 1 4181.65 4249.96 104.61 o 3 7 1 9261.18 9649.73 217.97 o 4 7 1 392.65 407.41 25.46 o 5 7 1 252.10 304.85 22.94 o 6 7 1 5233.02 5220.56 163.43 o 7 7 1 10269.34 9724.71 281.70 o 8 7 1 217.57 225.06 31.59 o 9 7 1 1845.68 1733.77 76.36 o 10 7 1 1537.36 1508.49 75.14 o 11 7 1 1317.81 1388.80 56.37 o -10 8 1 344.50 327.02 64.39 o -9 8 1 997.44 775.81 54.42 o -8 8 1 20.04 47.26 25.42 o -7 8 1 726.62 756.29 50.24 o -6 8 1 3.71 24.06 16.08 o -5 8 1 1619.60 1677.76 55.90 o -4 8 1 235.00 243.64 22.91 o -3 8 1 2.74 23.54 14.22 o -2 8 1 1270.15 1281.99 48.96 o -1 8 1 42.74 48.58 13.10 o 0 8 1 340.23 349.67 21.70 o 1 8 1 997.48 1095.28 36.26 o 2 8 1 309.87 332.54 24.85 o 3 8 1 1.10 4.04 14.60 o 4 8 1 39.41 76.14 17.73 o 5 8 1 2049.45 1909.14 78.86 o 6 8 1 544.97 554.95 43.38 o 7 8 1 206.45 201.85 32.37 o 8 8 1 1475.76 1326.49 68.01 o 9 8 1 594.31 535.46 47.51 o -8 9 1 1303.33 1033.78 72.16 o -7 9 1 759.04 759.94 54.18 o -6 9 1 2028.70 1864.88 82.38 o -5 9 1 1966.96 2015.89 106.35 o -4 9 1 4653.74 4474.88 116.85 o -3 9 1 456.05 467.65 36.82 o -2 9 1 645.61 688.84 37.63 o -1 9 1 1524.32 1521.92 60.95 o 0 9 1 346.13 435.43 29.93 o 1 9 1 7.17 27.93 20.71 o 2 9 1 1015.27 1028.23 43.30 o 3 9 1 3948.48 4091.65 137.93 o 4 9 1 669.23 734.54 79.43 o 5 9 1 55.50 67.15 27.51 o 6 9 1 1800.72 1976.17 162.05 o 7 9 1 2463.88 2604.66 104.63 o -4 10 1 761.95 798.22 55.94 o -3 10 1 4712.72 4720.28 210.95 o -2 10 1 1795.38 1896.06 64.89 o -1 10 1 666.47 661.83 45.08 o 0 10 1 1788.44 1993.77 78.66 o 1 10 1 3156.89 3284.07 248.27 o 2 10 1 1177.34 1152.77 63.59 o 3 10 1 104.37 102.42 30.55 o 4 10 1 2510.84 2589.06 104.46 o -15 0 2 5.92 -3.81 29.51 o -14 0 2 105.81 152.03 36.74 o -13 0 2 1915.82 2018.19 78.97 o -12 0 2 4435.29 4686.78 146.51 o -11 0 2 153.60 143.04 31.41 o -10 0 2 14021.56 13560.14 371.74 o -9 0 2 8960.67 8758.64 276.61 o -8 0 2 2329.14 2200.19 71.77 o -7 0 2 1193.67 1175.87 43.16 o -6 0 2 12881.84 11187.32 300.60 o -5 0 2 867.69 685.86 26.93 o -4 0 2 8788.13 7975.62 212.92 o -3 0 2 1490.97 1351.26 69.27 o -2 0 2 52037.89 51188.88 1773.36 o -1 0 2 4737.52 4994.33 175.87 o 0 0 2 6534.58 6812.54 271.13 o 1 0 2 36375.41 37230.14 1153.22 o 2 0 2 21871.38 21355.76 393.13 o 3 0 2 6522.96 6466.70 121.46 o 4 0 2 24187.08 23907.64 440.72 o 5 0 2 6263.28 5737.80 130.95 o 6 0 2 48845.49 49587.66 1075.59 o 7 0 2 290.66 254.24 16.07 o 8 0 2 55.52 38.69 9.52 o 9 0 2 10540.22 9713.46 222.16 o 10 0 2 4689.06 4563.10 138.28 o 11 0 2 1385.55 1360.85 56.96 o 12 0 2 103.62 106.47 22.39 o 13 0 2 15323.39 16237.50 449.00 o 14 0 2 1740.42 1964.69 81.65 o 15 0 2 361.44 557.51 75.33 o -15 1 2 1358.44 1420.83 63.87 o -14 1 2 7.02 -3.81 18.76 o -13 1 2 75.00 42.18 16.42 o -12 1 2 304.16 299.22 21.12 o -11 1 2 2392.48 2395.11 59.57 o -10 1 2 2977.83 2870.40 66.73 o -9 1 2 2631.78 2463.86 51.73 o -8 1 2 1352.88 1374.51 40.50 o -7 1 2 4610.26 4402.86 81.24 o -6 1 2 1167.61 1226.58 32.92 o -5 1 2 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