#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180936 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/16/2201682.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_2201682_Fobs loop_ _publ_author_name 'Hans, Karm' 'Parvez, Masood' 'Ashfaq, Muhammad' 'Anwar, Saeed' 'Badshah, Amin' 'Majeed, Abdul' _publ_section_title ; Tetrabutylbis(N-phthaloylphenylalaninato)distannoxane dimer ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m466 _journal_page_last m468 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.589 _cell_angle_beta 94.956 _cell_angle_gamma 115.856 _cell_length_a 13.0412 _cell_length_b 13.6473 _cell_length_c 15.6097 _exptl_crystal_F_000 1092.00 _reflns_d_resolution_high 0.7714 _cod_data_source_file ww6030Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sk2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.62 _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' 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 3 0 0 767.16 677.17 12.24 o 4 0 0 4636.95 4306.96 66.21 o 5 0 0 549.61 686.11 23.49 o 6 0 0 578.86 668.08 37.78 o 7 0 0 2078.35 1974.58 34.02 o 8 0 0 2104.38 2019.75 43.18 o 9 0 0 4386.07 4296.32 71.91 o 10 0 0 1028.74 1084.35 85.98 o 11 0 0 758.97 775.79 27.44 o 12 0 0 2853.19 2634.73 60.25 o 13 0 0 3270.23 3229.17 139.65 o 14 0 0 736.47 684.88 92.10 o -15 1 0 1.05 -23.16 69.38 o -14 1 0 1158.74 1327.11 82.78 o -13 1 0 3778.35 3830.16 118.51 o -12 1 0 551.56 515.85 28.25 o -11 1 0 0.10 33.56 18.07 o -10 1 0 940.98 908.81 23.07 o -9 1 0 135.60 221.03 17.15 o -8 1 0 16.84 20.61 21.40 o -7 1 0 105.78 110.93 9.02 o -6 1 0 7118.91 7031.77 98.81 o -5 1 0 16378.49 15347.46 315.47 o -4 1 0 11274.64 10456.87 155.03 o -3 1 0 2487.93 2528.06 148.53 o 2 1 0 32153.56 30841.97 567.50 o 3 1 0 10302.10 10105.35 176.61 o 4 1 0 893.79 947.27 18.04 o 5 1 0 5494.03 5443.88 87.92 o 6 1 0 1.66 -10.14 10.14 o 7 1 0 6790.55 6664.79 210.96 o 8 1 0 9837.79 9514.37 149.31 o 9 1 0 2794.08 2729.74 176.60 o 10 1 0 605.03 627.18 102.03 o 11 1 0 1697.97 1725.52 57.85 o 12 1 0 1627.30 1586.55 55.31 o 13 1 0 278.99 269.14 75.23 o 14 1 0 1.33 -46.33 80.52 o -15 2 0 83.74 128.65 50.56 o -14 2 0 908.34 825.28 57.36 o -13 2 0 624.96 649.60 43.74 o -12 2 0 63.65 9.59 19.13 o -11 2 0 51.02 54.20 17.65 o -10 2 0 834.96 903.32 21.04 o -9 2 0 3520.25 3586.98 71.31 o -8 2 0 2760.38 2884.41 41.98 o -7 2 0 74.03 92.46 12.80 o -6 2 0 8578.62 8128.28 121.55 o -5 2 0 9563.04 8325.00 129.50 o -4 2 0 2390.91 2058.72 34.43 o -3 2 0 18367.50 15722.20 874.72 o -2 2 0 477.63 516.12 15.11 o 1 2 0 503.39 794.84 21.04 o 2 2 0 966.09 1029.34 24.57 o 3 2 0 2811.28 2660.58 51.05 o 4 2 0 12106.26 11936.98 220.17 o 5 2 0 29.32 25.80 36.40 o 6 2 0 809.67 796.27 52.78 o 7 2 0 12116.88 11893.98 200.70 o 8 2 0 6782.59 6704.33 118.54 o 9 2 0 1167.99 1012.36 31.62 o 10 2 0 15.86 25.79 22.05 o 11 2 0 457.98 427.16 34.29 o 12 2 0 67.65 56.09 53.63 o 13 2 0 58.19 129.06 83.72 o -15 3 0 70.02 65.60 41.57 o -14 3 0 0.64 -12.07 21.76 o -13 3 0 54.77 56.30 17.16 o -12 3 0 774.20 752.75 24.80 o -11 3 0 75.02 98.16 31.49 o -10 3 0 3398.58 3385.33 58.04 o -9 3 0 8588.18 8702.84 339.68 o -8 3 0 3549.35 3620.01 157.85 o -7 3 0 420.80 422.54 20.90 o -6 3 0 6292.06 5855.97 79.90 o -5 3 0 8897.97 8442.13 206.57 o -4 3 0 2575.03 2488.68 36.25 o -3 3 0 4812.78 4306.17 154.37 o -2 3 0 4975.06 4863.71 97.56 o -1 3 0 10584.40 9961.19 337.09 o 0 3 0 2214.78 2430.02 90.23 o 1 3 0 2191.29 2201.43 90.01 o 2 3 0 8929.88 8701.77 203.66 o 3 3 0 8873.56 8581.98 189.25 o 4 3 0 7662.66 7419.76 131.67 o 5 3 0 1741.83 1851.78 36.38 o 6 3 0 3381.66 3249.43 61.34 o 7 3 0 1759.03 1750.47 40.48 o 8 3 0 2511.26 2508.16 53.88 o 9 3 0 169.99 175.08 21.64 o 10 3 0 47.50 88.45 58.57 o 11 3 0 51.15 149.41 38.88 o 12 3 0 315.27 197.34 85.82 o 13 3 0 109.17 59.34 97.73 o -16 4 0 25.96 -15.33 96.85 o -15 4 0 106.73 66.18 60.56 o -14 4 0 847.79 895.83 39.69 o -13 4 0 1238.28 1431.41 104.29 o -12 4 0 474.85 499.68 19.60 o -11 4 0 1270.10 1205.80 49.20 o -10 4 0 9873.26 10554.87 297.99 o -9 4 0 6240.20 6287.23 154.32 o -8 4 0 1.81 -17.65 17.65 o -7 4 0 3109.12 3308.92 76.44 o -6 4 0 1684.76 1621.34 77.49 o -5 4 0 2037.11 1965.26 38.48 o -4 4 0 1215.89 1096.00 53.61 o -3 4 0 21260.59 19248.11 695.31 o -2 4 0 9.92 27.72 9.10 o -1 4 0 2013.52 1747.06 37.94 o 0 4 0 2493.24 2510.07 71.06 o 1 4 0 53.73 133.38 12.46 o 2 4 0 9858.64 9856.00 277.15 o 3 4 0 11121.26 11599.29 245.54 o 4 4 0 2175.93 2126.29 43.56 o 5 4 0 244.71 247.19 59.73 o 6 4 0 3372.74 3401.43 66.62 o 7 4 0 218.84 222.97 67.12 o 8 4 0 26.14 63.40 21.04 o 9 4 0 224.29 169.83 28.53 o 10 4 0 225.38 264.61 43.02 o 11 4 0 2292.35 2038.31 93.24 o 12 4 0 557.05 424.01 98.50 o -16 5 0 0.98 92.77 69.71 o -15 5 0 975.41 1089.81 87.69 o -14 5 0 2384.25 2995.77 123.65 o -13 5 0 702.43 836.77 49.97 o -12 5 0 27.58 55.37 29.67 o -11 5 0 3229.75 3416.80 93.21 o -10 5 0 6240.71 6696.93 152.22 o -9 5 0 758.91 854.20 32.98 o -8 5 0 94.99 133.58 18.42 o -7 5 0 14.70 6.96 14.27 o -6 5 0 790.95 708.93 40.76 o -5 5 0 5579.83 5783.96 106.40 o -4 5 0 14302.44 13343.26 265.66 o -3 5 0 5.16 32.67 34.36 o -2 5 0 11645.47 10346.62 369.58 o -1 5 0 5567.80 5083.79 111.25 o 0 5 0 2671.50 2496.56 125.31 o 1 5 0 1226.54 1104.88 37.72 o 2 5 0 2328.64 2105.64 63.92 o 3 5 0 1041.22 978.97 29.94 o 4 5 0 371.11 389.50 19.87 o 5 5 0 619.48 615.92 34.97 o 6 5 0 36.41 7.22 22.61 o 7 5 0 1984.24 2109.01 53.01 o 8 5 0 1667.48 1549.44 87.80 o 9 5 0 0.28 -10.12 50.13 o 10 5 0 856.80 655.31 79.97 o 11 5 0 1450.04 1242.70 233.46 o -16 6 0 391.65 270.25 61.11 o -15 6 0 3169.20 4333.10 201.09 o -14 6 0 3500.11 4541.02 174.61 o -13 6 0 204.93 362.13 39.16 o -12 6 0 16.60 46.33 25.37 o -11 6 0 916.82 1154.34 45.11 o -10 6 0 1898.71 1965.85 58.90 o -9 6 0 198.94 189.94 28.35 o -8 6 0 272.06 289.75 27.15 o -7 6 0 2257.59 2252.62 34.52 o -6 6 0 21645.08 19882.83 425.33 o -5 6 0 12930.20 12032.92 205.33 o -4 6 0 6694.04 6506.29 131.24 o -3 6 0 31541.49 31013.50 594.86 o -2 6 0 28612.30 26868.68 762.56 o -1 6 0 12498.06 12189.12 324.11 o 0 6 0 458.04 485.98 19.37 o 1 6 0 528.17 589.26 22.01 o 2 6 0 271.44 298.83 49.20 o 3 6 0 7.37 -14.90 14.90 o 4 6 0 360.49 397.35 21.02 o 5 6 0 911.32 803.29 36.95 o 6 6 0 1309.05 1266.46 62.10 o 7 6 0 3514.16 3335.06 257.56 o 8 6 0 1041.18 922.78 49.25 o 9 6 0 76.25 101.01 41.94 o 10 6 0 915.15 721.70 75.72 o 11 6 0 1391.81 1378.70 160.27 o -16 7 0 514.73 559.13 80.08 o -15 7 0 1470.39 1992.43 115.60 o -14 7 0 637.46 725.47 51.84 o -13 7 0 0.33 68.39 31.88 o -12 7 0 18.22 61.99 25.59 o -11 7 0 1281.99 1286.59 45.22 o -10 7 0 69.66 50.52 22.17 o -9 7 0 432.58 405.81 35.95 o -8 7 0 2792.37 2482.29 56.26 o -7 7 0 10146.19 9521.86 203.84 o -6 7 0 6981.03 5966.66 149.13 o -5 7 0 5281.80 4769.96 207.15 o -4 7 0 397.25 476.85 14.35 o -3 7 0 5017.84 4743.71 90.40 o -2 7 0 3204.02 3194.52 75.62 o -1 7 0 1391.61 1266.15 45.11 o 0 7 0 335.27 326.87 18.76 o 1 7 0 693.84 624.45 24.32 o 2 7 0 6731.12 6482.78 146.46 o 3 7 0 2253.42 2165.86 64.91 o 4 7 0 51.75 91.97 48.92 o 5 7 0 1804.61 1771.30 45.68 o 6 7 0 3888.82 4117.40 101.70 o 7 7 0 2478.81 2271.76 195.35 o 8 7 0 43.34 83.35 75.39 o 9 7 0 105.31 7.59 66.73 o 10 7 0 237.18 92.61 196.84 o -16 8 0 230.85 185.42 68.72 o -15 8 0 237.16 220.39 58.13 o -14 8 0 22.24 46.33 49.75 o -13 8 0 18.48 60.89 33.20 o -12 8 0 1430.65 1486.80 51.18 o -11 8 0 3327.73 3561.96 118.91 o -10 8 0 1894.38 1881.51 93.04 o -9 8 0 761.40 727.73 43.67 o -8 8 0 2069.83 1889.18 36.07 o -7 8 0 13952.25 13355.43 456.88 o -6 8 0 12861.63 12112.24 222.76 o -5 8 0 1884.72 1771.26 58.68 o -4 8 0 604.54 608.83 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-30.87 31.45 o 5 9 0 387.76 360.63 40.01 o 6 9 0 94.17 46.95 46.26 o 7 9 0 18.06 42.84 65.61 o 8 9 0 0.02 71.07 99.94 o -16 10 0 964.34 840.63 73.13 o -15 10 0 2042.19 2155.79 98.72 o -14 10 0 342.83 213.55 42.69 o -13 10 0 1050.97 1123.01 104.57 o -12 10 0 1817.29 1892.94 75.12 o -11 10 0 1777.55 1925.11 177.76 o -10 10 0 154.59 139.82 10.80 o -9 10 0 822.27 728.86 29.67 o -8 10 0 662.39 682.00 40.87 o -7 10 0 143.76 163.59 18.37 o -6 10 0 32.90 72.31 16.62 o -5 10 0 787.34 700.81 84.38 o -4 10 0 1887.50 1845.33 41.32 o -3 10 0 4809.89 4874.37 120.79 o -2 10 0 1982.65 1879.03 60.04 o -1 10 0 352.80 335.16 28.23 o 0 10 0 4565.86 4586.01 129.38 o 1 10 0 4016.20 4143.62 123.48 o 2 10 0 131.96 120.99 27.14 o 3 10 0 943.62 877.78 75.23 o 4 10 0 57.36 -15.08 44.62 o 5 10 0 60.18 48.37 47.55 o 6 10 0 166.76 121.14 104.90 o 7 10 0 2.36 65.44 77.71 o -16 11 0 1413.02 1388.63 111.41 o -15 11 0 602.52 698.89 75.56 o -14 11 0 151.25 136.67 54.38 o -13 11 0 678.22 679.70 60.56 o -12 11 0 354.22 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12 0 6.27 92.43 31.87 o -1 12 0 14.85 -16.00 32.13 o 0 12 0 21.01 73.90 36.43 o 1 12 0 87.69 59.82 49.20 o 2 12 0 411.74 366.76 96.30 o 3 12 0 19.19 6.01 67.02 o 4 12 0 1148.13 1249.82 106.04 o 5 12 0 968.46 702.07 172.08 o -15 13 0 11.09 51.95 72.80 o -14 13 0 266.71 211.56 50.30 o -12 13 0 2075.65 2051.43 172.02 o -11 13 0 372.00 386.48 28.61 o -10 13 0 29.89 16.76 21.49 o -9 13 0 3511.61 3518.55 141.19 o -8 13 0 4327.27 4209.68 167.61 o -7 13 0 1165.77 1231.80 36.15 o -6 13 0 277.38 270.25 50.08 o -5 13 0 404.71 407.40 36.75 o -4 13 0 10.21 67.36 27.07 o -3 13 0 261.74 206.27 34.95 o -2 13 0 10.42 124.42 45.54 o -1 13 0 531.66 535.27 53.58 o 0 13 0 2192.90 2195.05 166.50 o 1 13 0 1020.06 844.90 79.58 o 2 13 0 75.24 182.63 73.84 o 3 13 0 855.66 790.93 103.36 o -14 14 0 842.05 879.57 135.90 o -13 14 0 1873.13 2155.79 200.42 o -12 14 0 1869.26 1939.49 99.49 o -11 14 0 104.42 61.07 29.39 o -10 14 0 1531.55 1447.99 56.88 o -9 14 0 1362.23 1257.75 60.01 o -8 14 0 632.99 562.06 32.84 o -7 14 0 14.78 22.26 27.27 o -6 14 0 82.92 119.06 32.31 o -5 14 0 308.89 311.49 63.43 o -4 14 0 1237.62 1261.76 174.94 o -3 14 0 64.90 50.52 42.03 o -2 14 0 23.64 11.72 73.35 o -1 14 0 1203.32 1189.65 90.26 o 0 14 0 1776.89 1679.62 184.54 o 1 14 0 325.44 242.82 82.64 o 2 14 0 20.24 84.79 139.59 o -13 15 0 2021.03 2265.11 224.47 o -12 15 0 553.02 652.34 115.38 o -11 15 0 288.82 181.78 51.07 o -10 15 0 33.40 5.52 47.65 o -9 15 0 42.86 -34.68 34.68 o -8 15 0 17.26 87.95 30.95 o -7 15 0 9.24 -12.78 35.30 o -6 15 0 887.71 902.23 53.10 o -5 15 0 1965.57 2103.77 135.62 o -4 15 0 1773.09 1852.37 90.62 o -3 15 0 276.90 353.03 77.54 o -2 15 0 1098.82 1157.65 78.56 o -1 15 0 931.85 881.80 96.75 o 0 15 0 1668.23 1679.71 187.24 o -12 16 0 7.33 -54.93 54.93 o -11 16 0 47.80 -11.03 94.86 o -10 16 0 81.96 60.89 57.58 o -9 16 0 141.14 100.60 57.25 o -8 16 0 155.72 108.10 61.44 o -7 16 0 33.80 -11.03 52.95 o -6 16 0 1492.22 1588.10 85.66 o -5 16 0 861.56 803.39 69.25 o -4 16 0 364.27 231.33 61.40 o -3 16 0 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