#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/93/2209332.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_2209332_Fobs loop_ _publ_author_name 'Ahmad, Aftab' 'Khan, Azim' 'Ali, Saqib' 'Parvez, Masood' _publ_section_title ; catena-Poly[[tri-n-butyltin(IV)]-\m-cyclopent-2-enylacetato-\k^2^O:O'] ; _journal_coeditor_code TK2035 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1192 _journal_page_last m1194 _journal_volume 62 _journal_year 2006 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 20.5590 _cell_length_b 20.5590 _cell_length_c 10.0530 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file tk2035Isup2.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 388.41 _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, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 3 0 6178.82 4474.04 262.63 o 3 3 0 716.21 705.77 33.71 o 0 4 0 29345.61 31055.63 828.72 o 2 4 0 25006.85 23240.53 451.17 o 4 4 0 58926.62 57454.94 994.54 o -3 5 0 3936.18 4023.49 83.16 o -1 5 0 23010.31 23737.88 547.18 o 1 5 0 13057.48 13987.01 294.44 o 3 5 0 16380.34 17598.78 343.70 o 5 5 0 71938.84 69248.04 1224.62 o -4 6 0 86573.72 89797.23 1872.65 o -2 6 0 8544.78 8991.72 188.78 o 0 6 0 3205.02 2784.67 160.96 o 2 6 0 10918.06 10983.87 209.94 o 4 6 0 18945.17 20674.93 375.85 o 6 6 0 28118.87 31616.68 595.55 o -5 7 0 50049.70 50341.36 852.33 o -3 7 0 17132.15 15256.34 297.71 o -1 7 0 21691.26 21803.61 381.52 o 1 7 0 726.26 644.91 47.33 o 3 7 0 34.84 53.49 12.11 o 5 7 0 18296.49 18418.74 335.82 o 7 7 0 49945.12 51066.84 1090.27 o -6 8 0 31029.93 31450.62 535.13 o -4 8 0 17046.01 16100.57 319.73 o -2 8 0 937.44 1007.24 39.90 o 0 8 0 1526.97 1143.21 51.45 o 2 8 0 794.67 1021.19 29.02 o 4 8 0 3767.18 3925.37 73.51 o 6 8 0 185.12 230.09 24.49 o 8 8 0 1221.48 1244.22 40.54 o -7 9 0 63358.61 64513.64 1177.37 o -5 9 0 29613.24 30406.16 549.27 o -3 9 0 16743.89 15965.77 276.68 o -1 9 0 7605.38 7973.54 149.68 o 1 9 0 4438.44 4006.06 116.80 o 3 9 0 1671.15 1489.63 65.21 o 5 9 0 21597.21 21560.33 330.59 o 7 9 0 31652.79 31610.13 553.41 o 9 9 0 40796.63 43128.47 913.47 o -8 10 0 171.41 171.06 56.27 o -6 10 0 6565.22 6398.75 145.21 o -4 10 0 11.25 12.95 20.41 o -2 10 0 103.95 167.06 23.25 o 0 10 0 249.73 256.26 18.99 o 2 10 0 692.58 834.73 31.18 o 4 10 0 322.78 418.34 23.94 o 6 10 0 2312.41 2198.24 94.93 o 8 10 0 163.52 77.51 158.49 o 10 10 0 938.74 675.26 77.73 o -9 11 0 54757.53 54655.58 1336.31 o -7 11 0 70720.55 74674.49 1617.54 o -5 11 0 39003.41 38945.35 790.08 o -3 11 0 27567.44 27824.53 530.32 o -1 11 0 10396.90 10102.05 178.49 o 1 11 0 278.44 232.04 58.33 o 3 11 0 329.32 234.67 30.13 o 5 11 0 5450.06 5330.33 108.05 o 7 11 0 19520.67 19907.33 432.20 o 9 11 0 45714.32 46546.33 1093.05 o 11 11 0 26846.19 27702.11 720.00 o -10 12 0 0.78 17.51 22.29 o -8 12 0 1949.74 1924.14 79.36 o -6 12 0 989.39 900.52 56.22 o -4 12 0 11273.33 11019.14 228.83 o -2 12 0 1040.86 985.26 43.03 o 0 12 0 1641.13 1605.41 45.88 o 2 12 0 1800.37 1601.07 45.66 o 4 12 0 9676.05 9488.20 255.34 o 6 12 0 14329.92 14950.43 333.48 o 8 12 0 10587.95 11116.25 320.82 o 10 12 0 1737.40 1750.28 120.65 o 12 12 0 106.53 -9.55 55.03 o -11 13 0 8187.04 8359.30 253.55 o -9 13 0 16096.96 16024.63 441.00 o -7 13 0 31661.89 31763.53 856.55 o -5 13 0 38939.08 39695.84 1306.44 o -3 13 0 30717.01 32662.74 826.99 o -1 13 0 18292.09 17253.28 449.23 o 1 13 0 483.65 494.72 32.74 o 3 13 0 633.61 526.04 53.52 o 5 13 0 6318.61 6473.77 192.19 o 7 13 0 5929.01 5723.79 216.68 o 9 13 0 12551.13 13064.02 395.66 o 11 13 0 5859.17 5423.79 264.28 o 13 13 0 8850.34 8782.44 398.55 o -12 14 0 1622.29 1629.54 183.80 o -10 14 0 315.62 308.98 72.18 o -8 14 0 303.83 285.98 62.63 o -6 14 0 1817.48 1914.76 103.72 o -4 14 0 1894.92 1500.46 127.12 o -2 14 0 5118.41 5061.44 459.22 o 0 14 0 8777.98 8721.85 207.57 o 2 14 0 6420.68 6698.72 168.15 o 4 14 0 13133.63 12791.88 343.54 o 6 14 0 18951.25 18319.18 552.53 o 8 14 0 15097.34 14906.23 395.25 o 10 14 0 8455.00 7887.88 231.30 o 12 14 0 1209.02 1034.66 111.43 o 14 14 0 2095.93 1857.20 120.29 o -13 15 0 3787.19 3777.48 172.53 o -11 15 0 8192.64 8227.09 349.36 o -9 15 0 10711.39 11349.62 378.15 o -7 15 0 8636.25 8164.99 287.25 o -5 15 0 13984.42 15130.17 426.21 o -3 15 0 22343.16 23766.46 656.84 o -1 15 0 8460.77 8789.04 222.55 o 1 15 0 395.79 422.54 35.19 o 3 15 0 33.14 -46.69 61.63 o 5 15 0 3954.14 3942.32 151.61 o 7 15 0 5183.38 4539.73 351.64 o 9 15 0 2321.39 2174.49 112.54 o 11 15 0 138.50 -13.76 88.32 o 13 15 0 1609.18 1585.13 179.67 o 15 15 0 944.36 886.98 157.66 o -14 16 0 3360.54 3317.57 192.19 o -12 16 0 4513.13 4584.49 217.90 o -10 16 0 3238.61 3540.08 179.76 o -8 16 0 76.98 22.93 55.03 o -6 16 0 6557.15 6400.60 713.32 o -4 16 0 5956.91 5420.60 196.38 o -2 16 0 5167.63 5483.45 228.92 o 0 16 0 10150.94 10775.19 259.89 o 2 16 0 12989.94 13540.51 356.46 o 4 16 0 15997.70 16733.94 470.61 o 6 16 0 12863.19 13442.44 613.02 o 8 16 0 9278.80 9277.27 351.92 o 10 16 0 6556.69 6487.80 243.31 o 12 16 0 317.21 332.69 122.85 o 14 16 0 160.53 260.29 130.14 o 16 16 0 1436.35 1173.51 141.90 o -15 17 0 498.12 288.26 111.24 o -13 17 0 1184.39 1274.68 128.08 o -11 17 0 2035.99 2081.04 140.99 o -9 17 0 4811.64 5487.43 251.35 o -7 17 0 6268.98 5775.92 245.15 o -5 17 0 4233.99 4276.97 186.32 o -3 17 0 3802.51 3513.78 146.79 o -1 17 0 2430.47 2548.65 104.56 o 1 17 0 2916.53 2648.64 95.52 o 3 17 0 36.94 -55.92 37.28 o 5 17 0 955.77 1040.61 121.89 o 7 17 0 707.81 725.46 86.02 o 9 17 0 157.21 127.68 159.72 o 11 17 0 108.79 295.96 89.43 o 13 17 0 7.61 -93.28 104.28 o 15 17 0 22.16 -47.98 102.93 o 17 17 0 4.81 -114.72 219.71 o -16 18 0 2664.19 2400.39 318.62 o -14 18 0 4517.50 5023.85 250.88 o -12 18 0 3137.83 3374.62 414.24 o -10 18 0 2105.66 2191.95 152.80 o -8 18 0 817.14 632.23 87.49 o -6 18 0 0.06 19.28 91.76 o -4 18 0 2422.31 2441.16 125.99 o -2 18 0 7942.08 7956.05 357.69 o 0 18 0 13502.28 14102.40 371.57 o 2 18 0 15013.10 15584.06 476.82 o 4 18 0 22277.29 25445.78 944.14 o 6 18 0 12746.04 13785.79 641.23 o 8 18 0 8035.82 8974.22 477.11 o 10 18 0 2162.89 2047.89 233.19 o 12 18 0 223.51 271.18 88.96 o 14 18 0 4.75 58.92 144.32 o 16 18 0 681.96 455.64 228.37 o 18 18 0 1314.08 841.40 261.67 o -17 19 0 36.38 200.58 252.59 o -15 19 0 33.14 133.89 126.43 o -13 19 0 333.82 415.61 149.82 o -11 19 0 979.55 917.85 102.82 o -9 19 0 1172.12 930.92 104.28 o -7 19 0 1385.59 1584.22 120.76 o -5 19 0 1887.55 2155.27 135.89 o -3 19 0 181.05 32.30 45.54 o -1 19 0 475.37 392.18 64.93 o 1 19 0 81.98 46.50 33.02 o 3 19 0 4.55 -17.99 79.66 o 5 19 0 131.24 138.12 104.83 o 7 19 0 398.95 353.47 94.31 o 9 19 0 443.68 540.43 103.61 o 11 19 0 362.61 381.01 131.25 o 13 19 0 404.72 385.56 156.83 o 15 19 0 557.91 506.27 162.89 o 17 19 0 883.62 571.35 131.92 o -16 20 0 2613.93 2359.65 194.39 o -14 20 0 3062.05 2711.40 220.25 o -12 20 0 3014.40 2886.22 224.42 o -10 20 0 2213.29 2671.84 189.74 o -8 20 0 581.34 694.07 114.03 o -6 20 0 7.64 44.40 208.01 o -4 20 0 305.76 250.50 102.35 o -2 20 0 3311.19 3562.74 204.60 o 0 20 0 8188.35 8841.56 357.67 o 2 20 0 11890.64 12596.81 443.78 o 4 20 0 12462.88 13930.52 592.06 o 6 20 0 6904.76 7106.39 292.99 o 8 20 0 4637.57 4528.78 243.77 o 10 20 0 643.91 762.86 123.88 o 12 20 0 341.11 350.17 115.79 o 14 20 0 17.36 84.16 166.33 o 16 20 0 51.30 -87.09 138.13 o -15 21 0 89.89 135.20 166.74 o -13 21 0 2.96 143.37 143.90 o -11 21 0 1.35 86.59 125.29 o -9 21 0 164.85 89.45 102.82 o -7 21 0 217.77 284.83 227.41 o -5 21 0 5.29 -140.23 93.48 o -3 21 0 41.78 -91.93 86.73 o -1 21 0 47.46 33.29 124.09 o 1 21 0 410.13 339.05 177.06 o 3 21 0 805.53 534.04 105.37 o 5 21 0 2.58 -40.19 145.55 o 7 21 0 535.65 729.87 120.08 o 9 21 0 553.35 421.98 121.85 o 11 21 0 651.75 505.11 126.08 o 13 21 0 777.66 576.27 134.31 o 15 21 0 1662.52 1556.46 202.61 o -14 22 0 2922.67 3074.63 279.28 o -12 22 0 2098.54 2056.39 432.81 o -10 22 0 1693.88 1685.50 315.46 o -8 22 0 1245.80 1027.50 148.39 o -6 22 0 338.49 299.22 111.86 o -4 22 0 94.75 161.61 113.77 o -2 22 0 2030.30 2137.46 211.59 o 0 22 0 4861.87 4775.91 269.78 o 2 22 0 9744.63 11067.03 1218.49 o 4 22 0 7976.74 9285.14 586.34 o 6 22 0 4574.70 4480.02 357.00 o 8 22 0 1722.99 1612.40 140.41 o 10 22 0 380.11 666.11 137.03 o 12 22 0 84.29 93.28 173.07 o 14 22 0 26.64 179.26 162.75 o -13 23 0 23.78 -191.49 160.72 o -11 23 0 65.90 314.54 146.78 o -9 23 0 183.58 61.94 110.40 o -7 23 0 393.31 452.57 133.68 o -5 23 0 520.08 639.21 254.79 o -3 23 0 928.65 782.50 306.79 o -1 23 0 1548.71 1294.85 148.28 o 1 23 0 756.30 770.44 268.41 o 3 23 0 57.25 75.03 109.61 o 5 23 0 156.05 134.95 113.83 o 7 23 0 374.20 163.44 193.02 o 9 23 0 843.73 842.54 142.97 o 11 23 0 1174.10 1311.88 178.28 o 13 23 0 1636.71 1847.06 202.15 o -10 24 0 1214.89 707.39 186.80 o -8 24 0 770.89 718.61 164.54 o -6 24 0 301.95 292.19 133.72 o -4 24 0 0.26 94.86 119.15 o -2 24 0 467.22 286.92 139.94 o 0 24 0 1767.90 1865.03 619.91 o 2 24 0 2686.58 2615.39 607.11 o 4 24 0 1876.37 1381.46 159.62 o 6 24 0 1548.58 1096.45 151.06 o 8 24 0 871.59 731.22 153.88 o 10 24 0 457.36 720.41 154.38 o -9 25 0 185.11 134.38 160.50 o -7 25 0 857.24 743.06 192.24 o -5 25 0 1746.39 1883.27 237.45 o -3 25 0 1631.83 2085.96 194.52 o -1 25 0 1116.88 1134.19 168.49 o 1 25 0 724.96 857.48 142.40 o 3 25 0 399.91 604.04 148.78 o 5 25 0 17.14 -60.56 129.31 o 7 25 0 42.50 134.15 146.49 o 9 25 0 400.52 144.96 204.85 o -6 26 0 80.41 -11.01 252.04 o -4 26 0 6.22 -12.57 177.90 o -2 26 0 281.38 81.98 188.34 o 0 26 0 810.96 799.36 286.29 o 2 26 0 649.67 829.48 172.05 o 4 26 0 374.84 406.70 162.01 o 6 26 0 217.45 641.92 265.79 o 5 0 1 3710.27 3865.08 76.75 o 7 0 1 14192.82 14221.85 265.38 o 9 0 1 14704.51 15422.39 271.59 o 11 0 1 5623.96 5392.85 106.90 o 13 0 1 4952.18 4636.05 125.88 o 15 0 1 4344.82 4532.95 130.56 o 17 0 1 4381.30 4333.45 138.13 o 19 0 1 5102.34 5121.83 219.57 o 21 0 1 3752.00 4451.14 233.88 o 23 0 1 1415.95 1209.23 236.08 o 25 0 1 842.57 735.47 204.71 o -26 1 1 961.87 951.85 180.32 o -24 1 1 1509.74 1639.91 153.98 o -22 1 1 1284.14 1392.98 351.23 o -20 1 1 1242.84 1220.91 77.60 o -18 1 1 2194.67 2288.03 90.24 o -16 1 1 7222.54 6903.16 180.56 o -14 1 1 14247.04 13555.69 315.92 o -12 1 1 23829.99 24053.10 451.35 o -10 1 1 37222.59 37421.88 608.71 o -8 1 1 52511.61 52274.04 1067.30 o -6 1 1 38148.04 37920.86 613.88 o -4 1 1 68553.61 69229.55 1363.47 o 4 1 1 40213.34 42036.23 782.23 o 6 1 1 64175.65 64015.27 1441.88 o 8 1 1 54615.07 54214.61 984.07 o 10 1 1 16704.44 16631.72 288.83 o 12 1 1 17824.79 18090.29 353.27 o 14 1 1 13661.71 14179.17 313.82 o 16 1 1 6592.40 7347.33 222.73 o 18 1 1 3698.17 3679.70 130.89 o 20 1 1 2238.19 2103.78 183.25 o 22 1 1 1423.65 1534.55 253.82 o 24 1 1 1127.09 1444.83 261.80 o 26 1 1 418.87 451.64 154.06 o -25 2 1 819.18 829.30 149.69 o -23 2 1 651.78 542.63 119.57 o -21 2 1 1051.33 1105.25 264.55 o -19 2 1 617.34 589.63 59.70 o -17 2 1 1457.89 1514.26 110.20 o -15 2 1 3674.42 3572.86 161.51 o -13 2 1 4385.11 4169.59 128.77 o -11 2 1 16831.28 16312.23 253.72 o -9 2 1 28322.49 27205.22 426.12 o -7 2 1 8048.10 7949.96 138.38 o -5 2 1 6817.53 7208.76 138.40 o -3 2 1 13003.00 13464.09 266.70 o 3 2 1 19119.51 19038.29 418.66 o 5 2 1 4253.51 4318.98 70.04 o 7 2 1 23973.35 23474.27 388.99 o 9 2 1 7635.76 7813.28 166.39 o 11 2 1 5050.17 5248.07 104.72 o 13 2 1 5919.16 5705.47 168.10 o 15 2 1 3266.98 3621.54 120.20 o 17 2 1 6258.80 6652.29 183.72 o 19 2 1 7521.98 7956.10 233.59 o 21 2 1 6383.31 6988.70 303.34 o 23 2 1 3560.26 3648.04 236.98 o 25 2 1 833.65 1039.92 157.79 o -26 3 1 1415.06 1163.59 169.50 o -24 3 1 1596.41 1440.69 415.47 o -22 3 1 1778.05 1743.07 164.95 o -20 3 1 519.93 481.89 133.31 o -18 3 1 369.18 435.62 44.32 o -16 3 1 6120.21 6212.11 377.64 o -14 3 1 7070.80 7035.60 173.27 o -12 3 1 21798.04 21940.04 413.63 o -10 3 1 50183.36 48629.29 859.52 o -8 3 1 57374.69 58732.92 930.74 o -6 3 1 49593.26 50219.09 812.00 o -4 3 1 32264.38 32665.20 650.10 o -2 3 1 19585.00 19462.68 365.12 o 0 3 1 5396.29 2635.00 2333.53 o 2 3 1 12551.71 13036.85 281.88 o 4 3 1 15497.88 15784.69 309.49 o 6 3 1 47863.12 48434.95 886.86 o 8 3 1 25509.91 26585.01 511.42 o 10 3 1 20245.59 21370.46 412.25 o 12 3 1 11779.23 12078.47 312.99 o 14 3 1 6964.96 6559.45 358.66 o 16 3 1 5149.94 5346.11 237.32 o 18 3 1 3786.02 3889.42 166.57 o 20 3 1 2091.26 2371.79 173.48 o 22 3 1 1769.50 1731.35 312.98 o 24 3 1 714.86 633.09 139.08 o 26 3 1 224.60 61.14 156.93 o -25 4 1 733.80 977.08 154.66 o -23 4 1 580.03 751.79 304.59 o -21 4 1 579.46 611.48 120.65 o -19 4 1 89.12 69.10 47.60 o -17 4 1 857.53 867.46 58.20 o -15 4 1 936.52 917.11 47.29 o -13 4 1 3461.61 3455.07 205.26 o -11 4 1 10430.84 10235.19 196.16 o -9 4 1 7611.90 7753.42 116.99 o -7 4 1 10877.76 10287.75 163.43 o -5 4 1 11065.77 9854.79 244.47 o -3 4 1 15196.52 15436.98 357.69 o -1 4 1 40142.07 41419.93 701.90 o 1 4 1 68356.89 68018.74 1942.54 o 3 4 1 32398.98 32941.41 657.41 o 5 4 1 15556.32 16438.11 311.07 o 7 4 1 5291.82 4815.91 81.91 o 9 4 1 959.16 1091.44 36.55 o 11 4 1 3972.07 3644.83 87.26 o 13 4 1 3709.39 3526.88 116.15 o 15 4 1 4226.80 4058.33 155.01 o 17 4 1 9603.59 9701.39 317.54 o 19 4 1 7190.70 7680.24 440.65 o 21 4 1 6247.04 6665.39 287.54 o 23 4 1 3941.69 3923.35 399.79 o 25 4 1 1095.76 954.30 439.14 o -26 5 1 1680.76 1601.91 272.95 o -24 5 1 1606.42 1655.27 166.37 o -22 5 1 1188.90 1069.44 202.51 o -20 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