#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209752.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_2209752_Fobs loop_ _publ_author_name Aziz-ur-Rehman 'Ali, Saqib' 'Helliwell, Madeleine' 'Shahzadi, Saira' _publ_section_title ; (3-Amino-4-chlorobenzoato)trimethyltin(IV) ; _journal_coeditor_code BI2027 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1778 _journal_page_last m1779 _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 113.086 _cell_angle_gamma 90.000 _cell_length_a 11.9077 _cell_length_b 9.1237 _cell_length_c 12.6554 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7997 _[local]_cod_data_source_file bi2027Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ar534m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.61 _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 0 126.86 166.00 4.10 o 3 0 0 198.66 164.36 5.46 o 4 0 0 2496.54 2456.45 48.73 o 5 0 0 2661.29 2807.32 35.84 o 6 0 0 17055.22 16990.98 200.42 o 7 0 0 5371.26 5535.36 82.19 o 8 0 0 13813.72 12547.64 247.52 o 9 0 0 2561.50 2568.45 44.63 o 10 0 0 2304.14 2302.33 41.88 o 11 0 0 583.70 573.97 16.98 o 12 0 0 1053.95 1039.09 46.96 o 13 0 0 818.66 846.63 23.33 o 1 1 0 15540.27 15672.81 216.29 o 2 1 0 2738.57 3005.94 33.97 o 3 1 0 21330.45 20708.60 206.31 o 4 1 0 2.07 34.64 2.80 o 5 1 0 25903.38 25900.09 252.20 o 6 1 0 4.35 8.03 2.36 o 7 1 0 10822.86 10823.26 100.11 o 8 1 0 1470.97 1482.93 19.87 o 9 1 0 2402.10 2361.50 29.42 o 10 1 0 1758.63 1719.31 23.71 o 11 1 0 2230.71 2218.17 29.56 o 12 1 0 1203.39 1222.31 20.02 o 13 1 0 1898.65 1878.71 27.84 o 0 2 0 17277.25 17945.25 233.45 o 1 2 0 969.73 978.69 9.18 o 2 2 0 4341.34 4455.28 37.95 o 3 2 0 1088.09 1061.96 11.51 o 4 2 0 6044.75 5691.37 63.69 o 5 2 0 99.87 94.53 3.33 o 6 2 0 7215.55 6823.83 95.08 o 7 2 0 27.12 46.68 8.84 o 8 2 0 1264.10 1211.44 17.27 o 9 2 0 1291.39 1215.38 17.85 o 10 2 0 149.54 162.28 6.03 o 11 2 0 2658.26 2552.50 33.04 o 12 2 0 1310.05 1285.99 20.74 o 13 2 0 530.31 517.82 12.54 o 1 3 0 1736.84 1742.61 16.02 o 2 3 0 1999.99 1989.46 20.26 o 3 3 0 232.29 220.54 7.07 o 4 3 0 32.26 47.11 3.51 o 5 3 0 2.62 8.90 1.53 o 6 3 0 1933.35 1867.22 20.53 o 7 3 0 1014.15 974.48 12.84 o 8 3 0 219.68 222.12 5.54 o 9 3 0 3190.99 3167.10 44.00 o 10 3 0 967.19 914.55 17.93 o 11 3 0 1027.14 999.75 17.07 o 12 3 0 138.81 120.65 7.24 o 13 3 0 3.53 2.60 3.82 o 0 4 0 670.10 667.93 10.65 o 1 4 0 34.05 32.67 2.58 o 2 4 0 700.28 662.25 7.62 o 3 4 0 39.87 57.08 2.10 o 4 4 0 83.40 67.76 2.31 o 5 4 0 32.65 40.83 4.27 o 6 4 0 170.46 166.76 5.09 o 7 4 0 26.36 35.14 2.58 o 8 4 0 298.86 289.59 6.52 o 9 4 0 39.82 35.47 3.02 o 10 4 0 117.76 101.48 6.11 o 11 4 0 18.88 14.94 3.82 o 12 4 0 23.05 25.34 4.41 o 1 5 0 19078.11 19733.27 173.16 o 2 5 0 2127.01 2198.65 20.78 o 3 5 0 2936.87 2917.84 26.89 o 4 5 0 16.95 33.53 2.16 o 5 5 0 1698.31 1661.81 40.00 o 6 5 0 581.40 550.30 10.38 o 7 5 0 4030.72 4082.23 41.55 o 8 5 0 274.62 245.18 7.14 o 9 5 0 2694.99 2687.73 34.59 o 10 5 0 171.00 173.43 7.57 o 11 5 0 579.25 598.40 18.37 o 12 5 0 135.07 134.13 9.19 o 0 6 0 3412.16 3244.48 42.09 o 1 6 0 57.24 71.92 2.47 o 2 6 0 9078.21 8896.24 76.08 o 3 6 0 336.45 308.22 5.90 o 4 6 0 13290.19 13091.02 110.61 o 5 6 0 4.40 11.05 2.79 o 6 6 0 5886.55 5845.29 65.25 o 7 6 0 35.30 36.35 3.39 o 8 6 0 1878.39 1825.27 25.60 o 9 6 0 627.83 612.56 12.67 o 10 6 0 1648.30 1644.97 24.88 o 11 6 0 1778.34 1954.12 60.00 o 1 7 0 9857.02 10016.27 85.67 o 2 7 0 13.44 23.41 2.50 o 3 7 0 9436.54 9386.27 90.15 o 4 7 0 1656.15 1576.22 28.59 o 5 7 0 6187.20 6184.74 76.98 o 6 7 0 1098.83 1114.02 17.49 o 7 7 0 2937.02 2995.15 37.69 o 8 7 0 83.86 83.49 4.85 o 9 7 0 1820.28 1738.05 33.42 o 10 7 0 626.96 613.87 20.94 o 0 8 0 7915.72 7872.52 124.41 o 1 8 0 292.30 282.45 6.37 o 2 8 0 7008.64 6983.94 68.90 o 3 8 0 101.63 104.16 4.12 o 4 8 0 4124.65 4144.05 50.43 o 5 8 0 793.91 753.81 13.67 o 6 8 0 3106.81 3117.37 45.49 o 7 8 0 1410.48 1365.32 24.95 o 8 8 0 4656.33 4679.80 65.38 o 9 8 0 602.71 602.88 15.91 o 1 9 0 1516.12 1544.54 22.93 o 2 9 0 158.31 157.27 7.31 o 3 9 0 4006.26 4035.49 55.51 o 4 9 0 552.25 533.61 13.21 o 5 9 0 3347.96 3335.97 48.38 o 6 9 0 495.25 493.29 13.41 o 7 9 0 1255.61 1263.97 26.91 o 8 9 0 342.10 347.27 11.78 o 0 10 0 94.40 98.93 11.67 o 1 10 0 222.29 225.65 11.61 o 2 10 0 355.51 346.45 13.76 o 3 10 0 543.78 554.70 24.01 o 4 10 0 500.57 503.48 17.75 o 5 10 0 95.45 91.96 8.30 o 6 10 0 119.16 133.89 7.46 o 1 11 0 84.82 84.82 8.37 o 2 11 0 47.59 55.04 10.84 o 3 11 0 140.05 144.36 15.02 o -13 1 1 6.56 8.05 3.25 o -12 1 1 2082.64 2025.43 28.27 o -11 1 1 2.34 2.84 2.51 o -10 1 1 334.67 327.04 8.30 o -9 1 1 224.54 217.37 6.23 o -8 1 1 407.76 432.00 13.06 o -7 1 1 885.39 775.87 10.40 o -6 1 1 7201.25 7248.72 79.17 o -5 1 1 609.90 570.44 7.63 o -4 1 1 11696.10 11932.34 152.10 o -3 1 1 41.99 43.08 1.65 o -2 1 1 3991.66 4179.54 35.57 o -1 1 1 1514.65 1641.43 16.37 o 0 1 1 1855.15 1947.99 22.46 o 1 1 1 1594.75 1645.95 14.57 o 2 1 1 1608.53 1569.84 14.17 o 3 1 1 14730.00 15135.29 133.91 o 4 1 1 2973.49 2834.83 25.33 o 5 1 1 2475.52 2500.29 22.99 o 6 1 1 1115.43 1133.71 12.01 o 7 1 1 5.27 12.83 1.91 o 8 1 1 19.89 30.95 3.23 o 9 1 1 1075.59 1069.35 16.46 o 10 1 1 54.73 57.06 4.06 o 11 1 1 2185.89 2218.48 29.90 o 12 1 1 295.62 310.62 9.20 o 13 1 1 415.67 420.11 11.32 o -13 2 1 874.61 908.58 17.16 o -12 2 1 444.18 414.03 10.40 o -11 2 1 1679.99 1732.62 24.52 o -10 2 1 1152.29 1041.89 16.49 o -9 2 1 4571.03 4592.05 55.14 o -8 2 1 820.73 761.57 12.26 o -7 2 1 10789.42 10914.26 100.94 o -6 2 1 839.27 831.42 10.70 o -5 2 1 10033.28 10624.26 97.30 o -4 2 1 4737.36 4913.02 42.49 o -3 2 1 2304.05 2216.89 36.51 o -2 2 1 13945.72 14840.83 134.16 o -1 2 1 11004.95 11318.14 103.10 o 0 2 1 5184.92 5229.94 48.97 o 1 2 1 16905.48 17391.72 160.67 o 2 2 1 1403.75 1447.99 16.29 o 3 2 1 257.36 173.96 2.85 o 4 2 1 5587.56 5369.58 46.39 o 5 2 1 43.79 89.42 4.27 o 6 2 1 8141.48 7881.63 73.95 o 7 2 1 2344.64 2209.24 41.77 o 8 2 1 8681.65 8657.06 82.07 o 9 2 1 2282.87 2320.49 34.31 o 10 2 1 5503.83 5516.88 61.85 o 11 2 1 89.26 90.97 5.19 o 12 2 1 1982.73 1974.75 28.33 o 13 2 1 31.15 31.54 5.11 o -13 3 1 238.78 236.51 8.43 o -12 3 1 3264.71 3253.98 40.86 o -11 3 1 1598.34 1587.66 37.19 o -10 3 1 4958.26 5056.47 56.95 o -9 3 1 2172.42 2222.92 28.50 o -8 3 1 8707.56 8738.20 93.58 o -7 3 1 634.65 553.23 12.13 o -6 3 1 12407.56 12224.41 112.39 o -5 3 1 1851.29 1794.10 17.32 o -4 3 1 9074.40 9138.64 84.23 o -3 3 1 10492.70 10999.62 92.64 o -2 3 1 8596.34 8871.50 74.31 o -1 3 1 6265.58 6243.75 52.76 o 0 3 1 17301.34 17562.56 158.19 o 1 3 1 1566.88 1460.23 13.62 o 2 3 1 7636.49 7826.01 65.97 o 3 3 1 15474.34 16143.07 138.57 o 4 3 1 1780.65 1682.92 22.29 o 5 3 1 21776.48 22896.13 336.74 o 6 3 1 1445.62 1419.39 17.36 o 7 3 1 9785.90 9939.86 103.70 o 8 3 1 1143.63 1026.12 13.99 o 9 3 1 5915.32 5915.36 65.09 o 10 3 1 301.13 260.35 7.67 o 11 3 1 4362.25 4449.40 61.88 o 12 3 1 24.34 22.31 8.31 o -13 4 1 4760.18 4974.88 69.62 o -12 4 1 91.44 106.43 6.94 o -11 4 1 5250.44 5310.09 60.54 o -10 4 1 19.31 23.70 3.18 o -9 4 1 4497.56 4514.29 52.18 o -8 4 1 3035.32 3031.83 32.86 o -7 4 1 8503.94 8527.48 80.54 o -6 4 1 8514.91 8660.26 90.27 o -5 4 1 18565.41 19122.04 159.55 o -4 4 1 2936.12 2909.91 26.56 o -3 4 1 17907.26 18444.86 159.79 o -2 4 1 1224.84 1232.21 12.32 o -1 4 1 10090.01 10432.19 87.41 o 0 4 1 8264.19 7985.03 67.45 o 1 4 1 4373.63 4460.48 38.70 o 2 4 1 17485.67 16975.26 143.34 o 3 4 1 4404.86 4435.01 43.13 o 4 4 1 10053.48 9645.53 81.75 o 5 4 1 3487.98 3394.19 34.09 o 6 4 1 3547.34 3605.15 36.54 o 7 4 1 525.52 482.88 8.39 o 8 4 1 3963.10 4047.18 47.71 o 9 4 1 5.82 8.76 3.96 o 10 4 1 6117.94 6276.39 85.61 o 11 4 1 89.78 102.06 6.61 o 12 4 1 3617.19 3741.50 55.11 o -12 5 1 1108.43 1091.04 27.53 o -11 5 1 56.27 50.26 6.19 o -10 5 1 2932.93 2951.06 55.32 o -9 5 1 581.57 573.79 11.61 o -8 5 1 7228.24 7220.39 69.86 o -7 5 1 205.42 184.14 4.98 o -6 5 1 8438.32 8458.47 79.58 o -5 5 1 288.32 228.27 4.89 o -4 5 1 7553.08 7650.72 65.79 o -3 5 1 6689.19 6721.01 57.95 o -2 5 1 6230.44 6421.62 61.45 o -1 5 1 15139.69 15579.39 129.98 o 0 5 1 3783.66 3658.43 32.63 o 1 5 1 6557.47 6612.54 56.74 o 2 5 1 2418.29 2406.84 22.52 o 3 5 1 5082.47 5021.60 44.15 o 4 5 1 2397.35 2337.24 22.42 o 5 5 1 8475.19 8411.35 103.73 o 6 5 1 693.52 685.57 12.02 o 7 5 1 5228.87 5174.45 58.79 o 8 5 1 159.89 155.30 5.90 o 9 5 1 2109.81 2044.62 28.28 o 10 5 1 207.29 200.37 8.29 o 11 5 1 1373.76 1351.48 25.40 o -11 6 1 1359.20 1338.61 45.44 o -10 6 1 20.05 24.58 4.13 o -9 6 1 2979.23 2934.88 43.66 o -8 6 1 90.29 82.35 4.57 o -7 6 1 245.69 222.33 6.67 o -6 6 1 702.27 690.64 10.35 o -5 6 1 9.56 15.86 1.97 o -4 6 1 1805.45 1822.92 18.53 o -3 6 1 1560.30 1574.22 16.54 o -2 6 1 4462.06 4508.60 49.06 o -1 6 1 5229.56 5203.85 45.86 o 0 6 1 4009.21 3964.33 35.66 o 1 6 1 2017.25 2083.65 20.28 o 2 6 1 653.87 649.43 9.01 o 3 6 1 93.94 98.72 3.46 o 4 6 1 980.02 961.22 14.72 o 5 6 1 1.36 8.34 2.59 o 6 6 1 3655.01 3669.97 43.61 o 7 6 1 201.94 198.79 6.61 o 8 6 1 1874.03 1833.48 29.69 o 9 6 1 316.60 327.60 9.17 o 10 6 1 194.11 201.77 7.54 o 11 6 1 0.02 1.46 2.85 o -11 7 1 171.61 169.63 8.45 o -10 7 1 64.76 72.76 6.06 o -9 7 1 0.63 5.20 3.11 o -8 7 1 313.95 307.16 10.18 o -7 7 1 1.75 7.06 2.99 o -6 7 1 0.68 7.20 3.51 o -5 7 1 139.01 139.33 5.51 o -4 7 1 513.87 488.03 10.22 o -3 7 1 456.08 429.09 6.77 o -2 7 1 1.62 6.26 1.44 o -1 7 1 224.02 205.33 5.50 o 0 7 1 605.03 579.18 9.12 o 1 7 1 244.84 226.17 5.33 o 2 7 1 287.36 290.97 12.20 o 3 7 1 771.60 776.07 11.46 o 4 7 1 3400.81 3399.68 40.56 o 5 7 1 4.14 13.20 2.59 o 6 7 1 527.49 518.15 10.90 o 7 7 1 223.41 211.81 7.13 o 8 7 1 278.15 279.34 8.43 o 9 7 1 1.07 8.77 3.70 o 10 7 1 69.82 68.92 5.93 o -10 8 1 342.36 339.67 11.78 o -9 8 1 446.36 433.58 13.08 o -8 8 1 171.89 167.81 7.91 o -7 8 1 995.45 982.94 19.92 o -6 8 1 28.57 28.90 3.95 o -5 8 1 575.57 554.46 13.12 o -4 8 1 231.47 230.88 7.86 o -3 8 1 695.65 662.18 12.02 o -2 8 1 651.80 643.51 10.31 o -1 8 1 1082.75 1083.58 14.61 o 0 8 1 317.80 310.97 6.70 o 1 8 1 175.41 168.92 4.97 o 2 8 1 823.70 806.29 12.17 o 3 8 1 5.20 11.73 3.13 o 4 8 1 2637.61 2618.24 33.31 o 5 8 1 181.80 173.77 6.32 o 6 8 1 1412.65 1372.20 21.17 o 7 8 1 2.57 3.01 2.68 o 8 8 1 229.60 226.65 9.41 o 9 8 1 49.67 56.49 5.73 o -8 9 1 936.47 925.30 20.38 o -7 9 1 2488.69 2545.25 40.13 o -6 9 1 3139.35 3104.97 46.05 o -5 9 1 1229.75 1202.99 22.40 o -4 9 1 3596.77 3584.33 65.18 o -3 9 1 25.43 38.43 5.63 o -2 9 1 1324.38 1342.96 24.50 o -1 9 1 830.43 804.06 17.30 o 0 9 1 368.16 361.64 11.50 o 1 9 1 2595.46 2637.23 34.72 o 2 9 1 665.54 669.49 11.28 o 3 9 1 901.30 883.54 15.34 o 4 9 1 1505.12 1494.90 22.34 o 5 9 1 195.00 203.27 10.93 o 6 9 1 801.96 823.93 18.28 o 7 9 1 741.51 748.74 17.85 o 8 9 1 62.90 74.93 7.54 o -6 10 1 25.76 33.89 6.33 o -5 10 1 793.26 824.50 24.09 o -4 10 1 619.68 639.98 20.47 o -3 10 1 1519.28 1509.84 34.44 o -2 10 1 2224.52 2259.62 37.25 o -1 10 1 4040.38 4107.80 59.79 o 0 10 1 1365.51 1352.61 30.90 o 1 10 1 2550.66 2584.31 51.52 o 2 10 1 1012.19 992.27 38.78 o 3 10 1 979.51 970.94 38.78 o 4 10 1 3119.88 3162.28 57.42 o 5 10 1 1269.62 1258.67 36.87 o 6 10 1 4056.42 4197.75 60.69 o -3 11 1 1733.30 1746.46 58.86 o -2 11 1 1998.43 2080.10 65.52 o -1 11 1 2373.12 2348.77 49.46 o 0 11 1 2201.18 2236.64 53.70 o 1 11 1 2200.67 2316.84 70.43 o 2 11 1 1135.51 1161.57 44.71 o 3 11 1 1379.36 1404.14 51.17 o -14 0 2 884.00 874.80 24.28 o -13 0 2 1804.00 1851.68 38.22 o -12 0 2 1573.61 1558.70 32.84 o -11 0 2 5969.89 6039.62 166.82 o -10 0 2 3859.61 3792.20 62.19 o -9 0 2 8005.83 8324.70 197.47 o -8 0 2 2823.63 2354.92 67.82 o -7 0 2 6097.99 5891.94 72.63 o -6 0 2 355.70 495.40 9.14 o -5 0 2 14964.84 14918.50 177.45 o -4 0 2 6336.04 6648.84 114.67 o -3 0 2 34293.21 33767.22 433.33 o -2 0 2 745.83 682.01 11.81 o -1 0 2 24968.83 24880.73 314.58 o 0 0 2 458.11 437.95 6.81 o 1 0 2 10307.92 10205.54 219.11 o 2 0 2 8314.76 8480.37 104.51 o 3 0 2 16013.71 16294.75 203.72 o 4 0 2 4984.58 4901.37 59.95 o 5 0 2 20537.55 20182.26 421.47 o 6 0 2 1585.24 1557.42 41.88 o 7 0 2 11774.48 11629.00 228.89 o 8 0 2 890.09 863.29 29.38 o 9 0 2 4289.74 4225.31 68.37 o 10 0 2 764.89 785.02 20.20 o 11 0 2 927.55 909.23 47.24 o 12 0 2 1299.86 1334.08 30.88 o -14 1 2 1893.57 1901.56 28.50 o -13 1 2 2952.56 2965.58 41.82 o -12 1 2 2901.72 2810.07 35.98 o -11 1 2 1783.59 1747.31 24.39 o -10 1 2 4187.84 4147.41 47.58 o -9 1 2 674.74 649.64 11.42 o -8 1 2 8459.57 8317.35 88.43 o -7 1 2 3912.78 4043.65 36.24 o -6 1 2 11293.95 11270.94 113.36 o -5 1 2 3699.40 3706.69 32.66 o -4 1 2 16990.71 16880.61 151.68 o -3 1 2 4755.38 5033.41 43.18 o -2 1 2 42827.91 40866.73 656.09 o -1 1 2 9073.58 9362.66 135.82 o 0 1 2 39813.89 37100.08 990.72 o 1 1 2 1820.30 1900.73 18.42 o 2 1 2 18590.86 18605.64 270.64 o 3 1 2 863.59 894.30 9.17 o 4 1 2 21664.96 21407.43 189.18 o 5 1 2 339.45 363.45 5.38 o 6 1 2 8492.29 8275.16 77.32 o 7 1 2 602.41 596.20 19.30 o 8 1 2 1851.77 1789.56 25.49 o 9 1 2 714.34 698.10 12.66 o 10 1 2 2122.49 2190.07 52.07 o 11 1 2 498.12 511.06 11.59 o 12 1 2 2847.00 2919.61 38.19 o -14 2 2 1047.02 1123.65 20.09 o -13 2 2 676.69 684.50 14.29 o -12 2 2 252.32 278.58 8.41 o -11 2 2 492.76 494.52 10.75 o -10 2 2 9.09 14.15 2.76 o -9 2 2 2216.59 2131.72 24.06 o -8 2 2 293.64 282.43 5.89 o -7 2 2 7941.42 7909.61 74.33 o -6 2 2 689.40 699.82 11.27 o -5 2 2 7580.44 7667.12 68.54 o -4 2 2 1243.27 1317.41 14.10 o -3 2 2 1787.70 1787.26 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