#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212658.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_2212658_Fobs loop_ _publ_author_name Aziz-ur-Rehman 'Ali, Saqib' 'Shahzadi, Saira' 'Parvez, Masood' _publ_section_title ; (3-Amino-4-chlorobenzoato)triphenyltin(IV) ; _journal_coeditor_code OM2096 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m746 _journal_page_last m748 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.507 _cell_angle_gamma 90.000 _cell_length_a 17.2100 _cell_length_b 11.6290 _cell_length_c 23.2050 _exptl_crystal_F_000 2080.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file om2096Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 454.22 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 9323.16 9276.26 190.12 o 6 0 0 22988.20 22354.95 425.97 o 8 0 0 18373.50 16246.99 335.72 o 10 0 0 7267.15 6483.39 176.89 o 12 0 0 15194.13 16191.63 391.07 o 14 0 0 5702.53 5828.80 234.64 o 16 0 0 32.01 -36.10 96.26 o 18 0 0 14968.62 17269.79 691.90 o 20 0 0 6016.37 6117.59 463.27 o 3 1 0 14319.82 13082.74 327.30 o 5 1 0 24482.04 23432.59 453.64 o 7 1 0 21702.59 22160.68 424.77 o 9 1 0 60005.78 56494.78 697.62 o 11 1 0 56912.25 55463.02 793.72 o 13 1 0 12767.56 12569.73 243.74 o 15 1 0 2173.22 1989.64 109.82 o 17 1 0 23642.19 24046.79 955.42 o 19 1 0 1260.14 1316.74 403.11 o 21 1 0 3901.62 3447.35 462.67 o 2 2 0 2484.22 2567.05 66.78 o 4 2 0 17765.80 18101.52 250.58 o 6 2 0 3387.51 3463.72 172.67 o 8 2 0 38542.49 39383.10 501.17 o 10 2 0 18530.00 18540.06 313.46 o 12 2 0 3300.72 3262.19 132.36 o 14 2 0 2879.62 3004.13 213.59 o 16 2 0 51.72 76.09 168.46 o 18 2 0 7154.67 7132.16 453.04 o 20 2 0 2701.28 2908.79 430.18 o 1 3 0 49.30 110.40 30.08 o 3 3 0 111.61 134.39 48.13 o 5 3 0 10657.99 10628.21 215.39 o 7 3 0 3183.98 3693.63 133.57 o 9 3 0 8773.13 8731.93 181.00 o 11 3 0 23662.07 24098.35 465.61 o 13 3 0 2381.45 2133.04 185.91 o 15 3 0 990.45 847.97 325.49 o 17 3 0 6345.93 6482.66 309.25 o 19 3 0 4.28 -229.40 201.36 o 21 3 0 3.23 -91.70 186.65 o 0 4 0 4819.95 4597.65 148.61 o 2 4 0 340.91 393.62 35.30 o 4 4 0 17737.39 17188.77 274.16 o 6 4 0 7892.67 8022.19 156.09 o 8 4 0 787.53 813.21 54.05 o 10 4 0 978.18 1031.33 110.10 o 12 4 0 3599.35 3716.31 220.81 o 14 4 0 1273.73 1113.65 137.18 o 16 4 0 715.57 632.24 199.15 o 18 4 0 9.05 -49.18 167.86 o 20 4 0 137.39 3.05 113.92 o 1 5 0 36536.51 36640.55 472.49 o 3 5 0 1622.81 1624.47 61.26 o 5 5 0 14667.77 15400.41 584.20 o 7 5 0 2226.62 1977.13 102.28 o 9 5 0 5143.65 4921.01 245.47 o 11 5 0 2458.49 2365.95 116.81 o 13 5 0 3547.76 3402.28 153.07 o 15 5 0 213.40 73.13 258.11 o 17 5 0 1549.14 1060.69 193.38 o 19 5 0 588.91 760.80 241.26 o 0 6 0 30644.13 30310.57 1291.14 o 2 6 0 15767.96 15525.86 299.02 o 4 6 0 7298.08 7402.30 158.44 o 6 6 0 1060.03 1220.47 73.04 o 8 6 0 12716.44 13571.57 294.78 o 10 6 0 21842.29 23608.94 485.01 o 12 6 0 14742.67 14581.18 369.10 o 14 6 0 1070.11 910.80 183.84 o 16 6 0 6225.44 5785.53 347.79 o 18 6 0 4636.86 4322.06 697.92 o 20 6 0 1241.09 1317.22 252.92 o 1 7 0 59095.14 57831.02 833.48 o 3 7 0 10421.74 10964.47 333.31 o 5 7 0 7978.16 8493.97 332.71 o 7 7 0 7171.63 6913.00 204.91 o 9 7 0 14045.70 14887.63 666.63 o 11 7 0 7785.51 7841.16 237.67 o 13 7 0 1649.74 1952.13 368.81 o 15 7 0 139.10 184.10 151.50 o 17 7 0 1913.64 1514.02 235.22 o 19 7 0 5691.59 6330.28 432.69 o 0 8 0 32429.74 32601.54 672.16 o 2 8 0 37623.47 39024.18 1108.24 o 4 8 0 2377.37 2117.17 117.32 o 6 8 0 2191.54 1918.34 262.32 o 8 8 0 2691.40 2673.48 133.49 o 10 8 0 20763.64 22144.83 553.79 o 12 8 0 19469.94 19340.32 620.36 o 14 8 0 201.39 214.42 223.44 o 16 8 0 3086.46 3005.84 346.25 o 18 8 0 2682.32 2933.21 393.03 o 1 9 0 32846.11 34294.66 593.69 o 3 9 0 3118.08 3185.59 294.81 o 5 9 0 5113.80 5295.41 174.97 o 7 9 0 6484.33 5958.49 215.68 o 9 9 0 8156.61 7828.21 732.21 o 11 9 0 9738.70 8912.92 367.56 o 13 9 0 2052.56 1999.65 350.16 o 15 9 0 171.27 286.30 227.42 o 17 9 0 743.67 699.12 324.89 o 0 10 0 2929.07 2382.54 225.02 o 2 10 0 7946.60 7527.12 224.27 o 4 10 0 6355.75 5985.35 471.69 o 6 10 0 436.85 333.11 137.18 o 8 10 0 6972.16 7164.42 339.85 o 10 10 0 14315.77 14122.09 515.76 o 12 10 0 6864.68 6505.79 501.18 o 14 10 0 7.37 -44.57 262.89 o 16 10 0 2322.00 1932.09 359.91 o 1 11 0 6926.16 6392.32 294.47 o 3 11 0 779.09 892.76 173.88 o 5 11 0 265.52 176.83 97.57 o 7 11 0 1108.20 946.08 161.97 o 9 11 0 98.08 -0.15 172.95 o 11 11 0 167.79 214.01 179.29 o 13 11 0 271.85 502.41 270.74 o 0 12 0 2092.42 1465.62 285.18 o 2 12 0 46.09 30.82 123.91 o 4 12 0 119.04 12.62 150.26 o 6 12 0 163.81 191.33 144.58 o 8 12 0 5.73 103.59 153.24 o 10 12 0 147.54 443.16 201.54 o 12 12 0 453.24 527.07 231.38 o 1 13 0 539.19 863.97 290.00 o 3 13 0 393.58 201.43 519.22 o 5 13 0 95.47 -46.48 275.56 o 7 13 0 2.11 36.85 195.18 o 9 13 0 398.98 326.79 282.23 o 11 13 0 1717.72 2241.83 620.90 o 0 14 0 6449.49 6134.43 635.34 o 2 14 0 2958.09 2216.51 653.39 o 4 14 0 1.22 -180.93 225.25 o 6 14 0 1274.63 1375.67 341.73 o 8 14 0 577.13 442.68 293.20 o 1 15 0 2762.18 2393.37 375.43 o -21 1 1 1653.56 1570.07 214.41 o -19 1 1 424.20 316.22 144.03 o -17 1 1 406.02 257.58 120.33 o -15 1 1 729.89 660.58 82.21 o -13 1 1 5627.23 5548.03 149.05 o -11 1 1 6152.65 5921.08 124.76 o -9 1 1 226.81 309.56 34.03 o -7 1 1 2334.33 2399.45 69.79 o -5 1 1 61951.72 60200.47 696.99 o 3 1 1 12256.63 12602.97 185.31 o 5 1 1 24679.29 24693.91 431.38 o 7 1 1 7023.33 6887.40 118.53 o 9 1 1 4670.98 4434.30 102.05 o 11 1 1 1234.48 1373.58 161.24 o 13 1 1 1755.17 1641.09 93.29 o 15 1 1 4399.73 4277.79 366.41 o 17 1 1 409.11 253.85 108.90 o 19 1 1 402.08 458.55 139.64 o 21 1 1 29.48 -83.31 163.28 o -20 2 1 5030.48 4692.11 341.68 o -18 2 1 1129.58 899.75 145.03 o -16 2 1 1588.87 1700.22 138.67 o -14 2 1 9741.28 9529.00 221.38 o -12 2 1 25108.98 26492.90 503.11 o -10 2 1 118.94 132.84 42.96 o -8 2 1 30.49 21.86 41.51 o -6 2 1 1743.49 1647.30 50.62 o -4 2 1 12071.42 12149.73 179.04 o -2 2 1 61898.37 62275.95 1786.30 o 0 2 1 42068.56 39761.13 2251.38 o 2 2 1 36998.25 35428.13 475.84 o 4 2 1 96859.05 96303.28 1155.05 o 6 2 1 30252.44 29009.54 420.07 o 8 2 1 19533.46 18938.18 266.11 o 10 2 1 19048.17 19838.40 494.56 o 12 2 1 107.80 216.13 125.75 o 14 2 1 4673.48 4709.79 203.96 o 16 2 1 6227.47 6241.76 305.04 o 18 2 1 5657.75 5763.42 276.39 o 20 2 1 871.74 1113.58 236.45 o -21 3 1 3015.86 3189.09 370.02 o -19 3 1 2977.28 2692.22 285.18 o -17 3 1 203.17 -104.19 118.55 o -15 3 1 5976.79 6426.17 260.03 o -13 3 1 49025.81 50549.42 1597.38 o -11 3 1 18296.96 18704.02 366.99 o -9 3 1 2627.84 3136.27 141.39 o -7 3 1 4880.29 5671.53 157.03 o -5 3 1 20485.40 19152.81 289.13 o -3 3 1 61532.81 59140.54 1494.50 o -1 3 1 61101.78 58672.11 1117.87 o 1 3 1 17862.95 16812.86 259.02 o 3 3 1 19750.11 20423.56 781.55 o 5 3 1 75843.63 75904.95 1238.80 o 7 3 1 45161.79 44244.88 900.67 o 9 3 1 28392.65 27269.83 525.24 o 11 3 1 8184.74 8182.22 378.44 o 13 3 1 3280.70 3000.38 146.94 o 15 3 1 13631.88 13803.78 476.17 o 17 3 1 7009.22 6933.82 316.40 o 19 3 1 4432.15 4482.72 330.29 o 21 3 1 21.95 -252.69 229.83 o -20 4 1 3452.32 3615.95 456.05 o -18 4 1 668.18 182.33 163.97 o -16 4 1 1191.75 949.96 143.35 o -14 4 1 10063.10 10275.29 278.02 o -12 4 1 33429.32 35582.10 1310.40 o -10 4 1 15525.98 16071.08 304.18 o -8 4 1 1359.27 1496.94 72.20 o -6 4 1 21220.60 20788.50 319.18 o -4 4 1 130785.20 127905.52 1746.82 o -2 4 1 100906.42 96968.61 1244.47 o 0 4 1 11497.20 10975.85 552.92 o 2 4 1 5608.21 6792.79 208.17 o 4 4 1 54690.92 56333.71 748.75 o 6 4 1 44112.04 43150.70 640.91 o 8 4 1 50537.85 49396.17 1829.62 o 10 4 1 30288.19 29682.37 570.31 o 12 4 1 274.94 273.43 86.98 o 14 4 1 4218.80 4168.60 324.89 o 16 4 1 11206.32 12770.63 493.94 o 18 4 1 7032.83 7428.38 334.18 o 20 4 1 439.88 676.09 236.40 o -19 5 1 1639.88 1476.27 383.85 o -17 5 1 190.97 254.69 164.78 o -15 5 1 7442.54 7470.60 564.35 o -13 5 1 27447.90 29923.31 592.69 o -11 5 1 26820.13 28170.89 575.06 o -9 5 1 7061.77 7321.61 216.59 o -7 5 1 5.73 -1.22 65.58 o -5 5 1 33744.41 33362.09 761.69 o -3 5 1 70994.61 71736.89 944.97 o -1 5 1 56447.63 57793.67 772.59 o 1 5 1 3520.45 3488.78 136.57 o 3 5 1 3729.52 3753.71 95.30 o 5 5 1 16449.28 17066.92 293.20 o 7 5 1 24135.27 24809.40 427.41 o 9 5 1 21685.83 22725.07 460.52 o 11 5 1 4286.30 4027.09 249.08 o 13 5 1 7493.73 7454.00 231.42 o 15 5 1 12603.73 13115.38 469.29 o 17 5 1 10561.39 10971.43 658.21 o 19 5 1 2730.27 2928.90 863.37 o -20 6 1 773.94 1101.44 380.24 o -18 6 1 445.21 303.14 174.27 o -16 6 1 1811.06 1501.32 252.69 o -14 6 1 14999.71 16223.27 646.77 o -12 6 1 10349.06 10682.35 283.32 o -10 6 1 4030.27 4256.79 316.47 o -8 6 1 101.09 113.12 71.60 o -6 6 1 35.39 112.68 108.30 o -4 6 1 9199.58 8832.05 431.38 o -2 6 1 45151.43 45531.80 692.95 o 0 6 1 35163.63 36475.82 488.36 o 2 6 1 1807.67 1967.63 87.84 o 4 6 1 8244.98 7557.28 148.47 o 6 6 1 10336.96 9673.50 312.86 o 8 6 1 15370.23 15376.46 333.23 o 10 6 1 6380.51 7031.93 212.07 o 12 6 1 146.27 60.61 68.49 o 14 6 1 6172.96 6208.02 314.93 o 16 6 1 5494.21 5615.58 571.57 o 18 6 1 4307.67 4393.58 374.83 o -19 7 1 4.96 146.07 211.97 o -17 7 1 304.42 307.45 348.36 o -15 7 1 867.82 1103.44 227.23 o -13 7 1 231.80 399.19 175.68 o -11 7 1 1204.78 1148.45 244.87 o -9 7 1 1478.73 1427.49 132.96 o -7 7 1 2415.87 2263.03 109.99 o -5 7 1 3590.38 3497.52 111.88 o -3 7 1 5043.49 4738.99 302.63 o -1 7 1 12233.85 12171.53 226.96 o 1 7 1 3208.19 3437.31 103.92 o 3 7 1 744.45 854.45 68.07 o 5 7 1 723.71 562.94 72.20 o 7 7 1 9385.68 9485.62 233.69 o 9 7 1 4721.20 4562.51 174.63 o 11 7 1 2862.57 2635.98 142.76 o 13 7 1 138.72 53.64 157.03 o 15 7 1 109.41 214.86 184.59 o 17 7 1 2126.83 2106.28 294.36 o 19 7 1 494.19 550.38 331.24 o -18 8 1 239.22 100.11 241.65 o -16 8 1 155.07 138.53 252.69 o -14 8 1 263.25 333.46 173.03 o -12 8 1 588.60 539.43 163.04 o -10 8 1 34.68 215.74 122.09 o -8 8 1 5.55 66.52 59.54 o -6 8 1 0.33 -42.98 78.21 o -4 8 1 759.96 683.67 74.29 o -2 8 1 1394.82 1574.98 81.82 o 0 8 1 145.04 157.35 60.77 o 2 8 1 3.25 59.86 48.96 o 4 8 1 313.58 228.03 59.56 o 6 8 1 179.53 104.85 89.65 o 8 8 1 107.74 -22.21 66.78 o 10 8 1 787.98 646.14 151.01 o 12 8 1 242.35 305.38 308.05 o 14 8 1 25.56 -44.21 174.66 o 16 8 1 540.60 379.52 200.24 o 18 8 1 178.21 181.46 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4041.13 434.39 o 12 10 1 1.17 132.36 173.63 o 14 10 1 408.87 502.23 198.55 o 16 10 1 4735.28 3110.46 373.02 o -15 11 1 2164.36 1834.57 336.68 o -13 11 1 6324.71 6863.60 507.19 o -11 11 1 4594.73 4780.14 336.56 o -9 11 1 1083.19 1114.42 360.99 o -7 11 1 379.51 108.30 125.52 o -5 11 1 2675.89 3054.35 300.83 o -3 11 1 11991.82 12339.07 456.78 o -1 11 1 29019.05 31267.75 2280.26 o 1 11 1 29.23 -117.03 95.38 o 3 11 1 1801.25 1603.11 148.33 o 5 11 1 10684.55 11248.63 649.78 o 7 11 1 10919.87 11919.21 452.04 o 9 11 1 8230.51 8162.28 428.51 o 11 11 1 475.95 344.58 197.34 o 13 11 1 169.20 85.40 259.91 o -12 12 1 5656.82 6031.82 446.23 o -10 12 1 4547.41 4198.70 349.69 o -8 12 1 81.56 85.51 150.79 o -6 12 1 3789.64 4417.44 329.05 o -4 12 1 11058.95 11003.09 761.69 o -2 12 1 14836.76 16089.34 606.76 o 0 12 1 1955.42 1925.28 250.29 o 2 12 1 655.47 501.52 115.60 o 4 12 1 1214.21 877.11 601.05 o 6 12 1 8270.19 8060.50 507.79 o 8 12 1 9714.33 9950.67 472.79 o 10 12 1 3656.65 3366.70 313.28 o 12 12 1 38.85 84.61 196.90 o -11 13 1 3833.30 3195.61 318.98 o -9 13 1 2776.83 2595.23 299.74 o -7 13 1 420.35 313.57 307.44 o -5 13 1 3636.01 3699.69 702.13 o -3 13 1 6460.82 6111.97 364.56 o -1 13 1 8657.50 7914.12 741.23 o 1 13 1 97.24 -44.97 318.88 o 3 13 1 84.76 -82.45 159.37 o 5 13 1 1185.50 1269.03 248.30 o 7 13 1 3580.05 3820.82 358.58 o 9 13 1 3481.51 3008.26 300.30 o -8 14 1 0.53 -167.68 275.58 o -6 14 1 994.31 963.27 525.24 o -4 14 1 1863.70 1911.73 386.22 o -2 14 1 3442.81 3653.45 326.45 o 0 14 1 1972.41 1915.66 393.48 o 2 14 1 14.21 0.00 120.33 o 4 14 1 71.58 260.46 281.24 o 6 14 1 1848.83 2067.02 729.20 o -1 15 1 397.37 70.99 274.35 o 1 15 1 123.79 -85.43 324.89 o -22 0 2 34.43 359.79 253.90 o -20 0 2 4121.58 4288.57 401.90 o -18 0 2 9122.29 9811.73 477.71 o -16 0 2 46402.35 52964.55 1211.73 o -14 0 2 31224.52 33881.38 848.33 o -12 0 2 7428.15 7585.62 229.83 o -10 0 2 1508.31 1286.33 70.99 o -8 0 2 26651.89 27074.30 469.29 o -6 0 2 16593.59 16754.78 312.86 o -4 0 2 16665.25 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4107.35 4257.07 472.22 o 0 2 29 1034.33 1162.27 594.43 o -7 3 29 120.55 76.50 240.08 o -5 3 29 486.64 600.81 341.74 o -3 3 29 7564.46 7565.55 1166.60 o -1 3 29 6742.81 6182.79 504.53 o -4 4 29 2426.24 1803.96 499.97 o -6 0 30 2513.45 3418.58 616.09 o -4 0 30 4254.08 4805.99 638.95 o -5 1 30 7164.34 7808.58 598.77 o