#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:31:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181173 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/52/2225264.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_2225264_Fobs loop_ _publ_author_name 'de Lima, Geraldo M.' 'Howie, R. Alan' 'Tiekink, Edward R. T.' 'Wardell, James L.' 'Wardell, Solange M. S. V.' _publ_section_title ; Triclinic form of bis{di-\m-hydroxidobis[fac-aquatribromidotin(IV)]} heptahydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i18 _journal_page_last i19 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 64.859 _cell_angle_beta 69.980 _cell_angle_gamma 75.049 _cell_length_a 9.9652 _cell_length_b 14.0027 _cell_length_c 14.5230 _exptl_crystal_F_000 1532.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file hb5334Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Sn6001 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 750.63 _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 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o 7 4 0 479.60 435.25 43.24 o 8 4 0 227.74 261.70 131.34 o 9 4 0 209.97 202.32 100.88 o 10 4 0 78.11 138.37 117.64 o 11 4 0 128.15 230.51 131.34 o 12 4 0 18825.18 16967.17 1084.68 o -11 5 0 19310.58 19756.54 1770.87 o -10 5 0 202.02 246.29 145.29 o -9 5 0 216.13 130.31 69.83 o -8 5 0 14.39 47.53 71.17 o -7 5 0 857.79 914.20 81.45 o -6 5 0 2.33 57.67 53.92 o -5 5 0 189.69 378.17 59.28 o -4 5 0 46.17 36.52 43.62 o -3 5 0 26186.38 27824.60 466.78 o -2 5 0 332.70 364.84 47.75 o -1 5 0 119.30 285.13 52.14 o 0 5 0 0.15 -44.98 32.37 o 1 5 0 333600.59 291242.75 6082.01 o 2 5 0 0.73 -3.10 26.33 o 3 5 0 62195.27 60273.01 916.87 o 4 5 0 45.03 21.35 34.13 o 5 5 0 51301.32 50467.41 868.07 o 6 5 0 62.91 113.38 35.91 o 7 5 0 5332.81 5433.32 202.14 o 8 5 0 336.26 314.19 53.72 o 9 5 0 6303.10 6357.96 566.34 o 10 5 0 2.28 136.87 175.95 o 11 5 0 512.27 370.63 162.54 o -10 6 0 3704.08 4146.69 382.78 o -9 6 0 100.66 314.32 105.40 o -8 6 0 11991.33 11891.40 397.99 o -7 6 0 101.61 115.55 63.69 o -6 6 0 115121.02 122546.30 1962.73 o -5 6 0 168.61 282.82 55.37 o -4 6 0 3390.22 3494.70 128.71 o -3 6 0 186.04 85.80 54.19 o -2 6 0 96754.41 95570.43 1681.84 o -1 6 0 45.59 -10.87 41.52 o 0 6 0 2356.25 2552.66 81.65 o 1 6 0 329.00 407.76 43.41 o 2 6 0 155663.14 152288.95 2440.43 o 3 6 0 23.51 69.43 37.63 o 4 6 0 6320.99 6541.62 147.30 o 5 6 0 52.01 57.53 37.04 o 6 6 0 18626.78 19045.75 378.76 o 7 6 0 116.32 149.31 41.06 o 8 6 0 27324.24 26763.19 726.64 o 9 6 0 0.73 311.28 206.92 o 10 6 0 1585.73 1764.28 222.13 o 11 6 0 132.28 -28.80 158.63 o -10 7 0 9.40 -40.77 175.74 o -9 7 0 104.67 34.20 140.48 o -8 7 0 317.07 393.42 89.81 o -7 7 0 467.39 361.19 83.69 o -6 7 0 73.30 109.70 59.91 o -5 7 0 19183.78 20022.73 403.57 o -4 7 0 12.45 99.59 62.08 o -3 7 0 12347.68 12723.80 259.43 o -2 7 0 46.83 29.47 65.65 o -1 7 0 198143.81 192153.63 2862.62 o 0 7 0 120.65 279.39 53.41 o 1 7 0 4040.24 3879.40 136.47 o 2 7 0 319.51 355.05 64.29 o 3 7 0 25128.52 25112.24 402.84 o 4 7 0 32.63 10.07 39.55 o 5 7 0 189.96 247.94 61.77 o 6 7 0 397.99 332.36 52.14 o 7 7 0 36145.09 36649.64 823.25 o 8 7 0 119.77 121.67 46.57 o 9 7 0 2830.33 2624.40 171.05 o 10 7 0 141.64 -112.03 122.48 o 11 7 0 23.69 -200.74 233.94 o -9 8 0 284.81 275.09 124.54 o -8 8 0 2880.77 2419.67 162.44 o -7 8 0 187.43 193.50 75.58 o -6 8 0 214.56 398.83 90.03 o -5 8 0 94.43 79.02 66.58 o -4 8 0 9306.89 9547.66 234.83 o -3 8 0 207.80 206.99 89.95 o -2 8 0 49823.79 51768.38 821.91 o -1 8 0 6.94 -5.21 55.86 o 0 8 0 135689.39 135973.95 1921.53 o 1 8 0 13.26 44.80 43.76 o 2 8 0 22824.59 22693.61 444.75 o 3 8 0 104.19 153.76 46.40 o 4 8 0 1901.10 1794.72 78.35 o 5 8 0 12.89 0.06 46.19 o 6 8 0 13362.80 13568.30 278.06 o 7 8 0 1746.40 1881.44 92.78 o 8 8 0 14120.64 14246.80 381.79 o 9 8 0 137.67 162.11 45.04 o 10 8 0 8967.20 9142.78 983.28 o 11 8 0 277.47 574.45 297.88 o -9 9 0 23.67 -112.20 150.48 o -8 9 0 113.82 372.94 129.26 o -7 9 0 491.26 492.72 90.38 o -6 9 0 280.54 272.30 90.58 o -5 9 0 3859.55 3806.15 171.11 o -4 9 0 54.26 22.29 71.71 o -3 9 0 2331.61 2042.03 122.39 o -2 9 0 1.39 7.63 73.62 o -1 9 0 8691.02 8998.87 225.81 o 0 9 0 50.86 30.30 47.01 o 1 9 0 61115.25 59619.12 1048.28 o 2 9 0 3.38 13.97 94.16 o 3 9 0 42974.45 45058.29 784.64 o 4 9 0 13.37 59.72 40.74 o 5 9 0 73961.31 73980.77 1417.74 o 6 9 0 54.26 75.57 43.23 o 7 9 0 2590.84 2540.98 108.27 o 8 9 0 25.24 88.90 53.53 o 9 9 0 106.57 267.62 58.42 o 10 9 0 44.80 22.91 51.40 o -8 10 0 629.96 506.24 357.16 o -7 10 0 2.24 -39.20 103.43 o -6 10 0 29840.11 31088.67 800.14 o -5 10 0 75.08 87.34 121.94 o -4 10 0 16565.11 17974.40 484.68 o -3 10 0 732.89 819.84 104.05 o -2 10 0 17971.25 18627.68 447.84 o -1 10 0 69.22 119.66 66.16 o 0 10 0 14234.53 13798.42 301.04 o 1 10 0 5.35 69.94 50.87 o 2 10 0 717.71 1038.07 87.80 o 3 10 0 18.27 65.20 51.55 o 4 10 0 1826.29 1660.58 84.58 o 5 10 0 319.19 477.39 61.89 o 6 10 0 45367.63 48151.95 1214.15 o 7 10 0 241.47 241.84 59.34 o 8 10 0 5572.12 5056.27 252.47 o 9 10 0 31.78 108.40 99.31 o 10 10 0 3020.89 2357.87 259.23 o -7 11 0 71.61 149.38 125.12 o -6 11 0 20.74 105.98 124.95 o -5 11 0 30081.10 31019.04 1406.76 o -4 11 0 39.82 30.25 112.13 o -3 11 0 2502.96 2529.62 176.75 o -2 11 0 269.55 113.92 75.74 o -1 11 0 82443.84 84798.52 1702.98 o 0 11 0 360.24 510.95 108.54 o 1 11 0 36811.74 37645.52 886.86 o 2 11 0 111.18 25.81 70.29 o 3 11 0 18883.24 19088.89 467.50 o 4 11 0 0.85 18.16 55.79 o 5 11 0 35535.76 37193.84 894.15 o 6 11 0 68.50 34.11 52.16 o 7 11 0 298.27 284.27 65.28 o 8 11 0 1.80 -49.87 99.95 o 9 11 0 856.68 491.11 152.34 o 10 11 0 130.33 714.21 351.68 o -7 12 0 220.33 148.44 115.78 o -6 12 0 681.30 719.18 130.92 o -5 12 0 297.82 295.68 151.33 o -4 12 0 51258.33 51006.03 2196.64 o -3 12 0 3.94 -109.16 123.00 o -2 12 0 127.14 756.47 153.66 o -1 12 0 2.90 -7.28 49.98 o 0 12 0 41.61 207.93 57.67 o 1 12 0 2.95 248.63 87.19 o 2 12 0 10263.89 9998.41 369.14 o 3 12 0 815.45 1040.10 127.72 o 4 12 0 3288.92 3416.33 163.76 o 5 12 0 28.76 -64.37 65.64 o 6 12 0 1365.89 1495.10 134.10 o 7 12 0 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o 0 15 0 101.69 -73.85 137.10 o 1 15 0 28154.93 26641.75 1484.85 o 2 15 0 31.30 -26.09 127.36 o 3 15 0 58.96 34.08 111.58 o 4 15 0 5.10 74.12 149.27 o 5 15 0 11638.78 11538.50 676.33 o 6 15 0 796.16 613.10 216.63 o -1 16 0 63.15 207.78 223.14 o 0 16 0 24950.06 23982.21 1636.74 o 1 16 0 101.12 16.73 150.13 o 2 16 0 10042.00 9209.33 650.25 o 3 16 0 63.33 233.41 161.88 o 4 16 0 1869.64 1931.24 274.31 o -2 -16 1 52.79 -125.19 109.20 o -1 -16 1 470.09 829.28 207.49 o -5 -15 1 3643.70 3281.29 337.21 o -4 -15 1 97.55 -45.21 144.45 o -3 -15 1 29031.56 30806.43 2011.22 o -2 -15 1 16.37 -167.59 133.42 o -1 -15 1 14023.93 14517.36 1021.39 o 0 -15 1 59.62 284.32 209.14 o 1 -15 1 4427.76 4729.03 350.25 o 2 -15 1 27.20 290.47 159.14 o -6 -14 1 74.17 341.31 144.44 o -5 -14 1 0.12 9.28 113.03 o -4 -14 1 39176.95 41589.90 2239.60 o -3 -14 1 104.58 177.82 100.68 o -2 -14 1 0.85 82.77 118.61 o -1 -14 1 1.51 -116.57 104.35 o 0 -14 1 4728.15 4015.51 262.02 o 1 -14 1 118.88 169.60 173.73 o 2 -14 1 32571.79 33912.79 1437.69 o 3 -14 1 34.81 -120.48 137.33 o 4 -14 1 17020.90 15266.59 881.96 o -8 -13 1 0.10 -124.74 134.89 o -7 -13 1 246.33 572.30 164.73 o -6 -13 1 407.05 469.34 147.02 o -5 -13 1 2598.33 2575.96 315.66 o -4 -13 1 0.37 -35.63 81.34 o -3 -13 1 5083.76 5017.30 234.44 o -2 -13 1 53.84 110.34 96.69 o -1 -13 1 568.03 486.00 119.82 o 0 -13 1 6.64 179.39 80.68 o 1 -13 1 11310.30 11758.13 477.92 o 2 -13 1 179.31 70.50 156.60 o 3 -13 1 9849.41 9404.95 494.68 o 4 -13 1 34.74 -68.16 220.98 o 5 -13 1 155.60 393.79 150.22 o -8 -12 1 19241.08 20439.05 1936.46 o -7 -12 1 72.69 48.48 129.29 o -6 -12 1 20776.66 20851.07 928.69 o -5 -12 1 527.27 419.01 77.30 o -4 -12 1 24197.17 24784.83 887.64 o -3 -12 1 204.11 204.71 77.92 o -2 -12 1 6174.60 6199.92 285.79 o -1 -12 1 116.17 97.32 59.38 o 0 -12 1 306.93 453.61 64.77 o 1 -12 1 139.93 170.12 71.12 o 2 -12 1 2716.59 3208.49 218.77 o 3 -12 1 35.68 69.46 165.59 o 4 -12 1 5334.06 5517.95 326.46 o 5 -12 1 104.80 76.44 171.05 o 6 -12 1 35.91 -34.52 125.20 o -9 -11 1 6003.14 5104.40 937.90 o -8 -11 1 58.48 -14.73 119.85 o -7 -11 1 22659.45 24456.57 1119.98 o -6 -11 1 22.42 107.65 97.16 o -5 -11 1 2812.85 2526.14 142.62 o -4 -11 1 110.77 150.35 68.93 o -3 -11 1 357.28 452.88 70.30 o -2 -11 1 29.68 86.33 88.91 o -1 -11 1 1738.60 1683.18 101.10 o 0 -11 1 1555.02 1607.44 104.08 o 1 -11 1 11670.55 11912.57 332.41 o 2 -11 1 0.79 23.99 77.20 o 3 -11 1 3930.30 3997.22 211.98 o 4 -11 1 203.77 89.46 221.50 o 5 -11 1 3805.97 3282.29 368.13 o 6 -11 1 28.57 -46.73 100.12 o 7 -11 1 543.31 348.36 137.71 o -10 -10 1 10027.96 9348.81 1203.14 o -9 -10 1 99.58 129.18 108.77 o -8 -10 1 13361.20 12260.21 939.88 o -7 -10 1 868.73 717.49 97.19 o -6 -10 1 992.50 846.67 75.96 o -5 -10 1 28.71 18.81 52.52 o -4 -10 1 21863.05 23366.24 587.32 o -3 -10 1 97.80 120.93 67.48 o -2 -10 1 127563.29 135582.33 2708.06 o -1 -10 1 410.75 471.18 65.65 o 0 -10 1 65299.95 67073.94 1183.23 o 1 -10 1 118.83 164.55 71.82 o 2 -10 1 3021.94 3509.35 149.43 o 3 -10 1 185.54 276.88 107.24 o 4 -10 1 2236.28 2231.67 156.67 o 5 -10 1 229.52 199.42 96.74 o 6 -10 1 2195.38 2260.94 151.32 o 7 -10 1 246.53 589.10 139.48 o 8 -10 1 17444.03 16304.78 987.61 o -10 -9 1 1.18 -120.31 270.18 o -9 -9 1 15544.14 15456.41 988.39 o -8 -9 1 585.80 562.47 92.44 o -7 -9 1 14530.23 14737.02 427.06 o -6 -9 1 661.65 692.45 88.05 o -5 -9 1 5405.24 5409.82 216.65 o -4 -9 1 27.57 116.90 64.71 o -3 -9 1 33649.52 35401.27 717.22 o -2 -9 1 1797.83 1888.63 87.07 o -1 -9 1 43.15 75.92 85.07 o 0 -9 1 31.94 106.47 54.92 o 1 -9 1 32974.84 33116.84 582.89 o 2 -9 1 1.37 -97.81 65.21 o 3 -9 1 20304.75 20970.92 540.40 o 4 -9 1 32.65 112.82 84.45 o 5 -9 1 37778.16 38630.48 1275.50 o 6 -9 1 414.98 417.54 90.06 o 7 -9 1 1241.22 1294.11 117.61 o 8 -9 1 34.48 136.51 178.77 o 9 -9 1 3692.69 3147.88 295.69 o -10 -8 1 27319.07 27828.64 3369.14 o -9 -8 1 22.32 45.07 37.47 o -8 -8 1 41284.35 39929.09 1726.10 o -7 -8 1 97.86 27.19 48.14 o -6 -8 1 75093.63 77674.70 1764.15 o -5 -8 1 1.48 32.61 45.08 o -4 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18 1734.72 2296.66 438.32 o 7 7 18 5386.95 4927.18 568.60 o 1 8 18 21.92 121.81 293.14 o 2 8 18 7273.71 6572.72 554.72 o 3 8 18 13.78 13.70 206.00 o 4 8 18 7615.45 7000.56 625.36 o 5 8 18 8.31 33.58 204.00 o 6 8 18 3428.07 3011.46 422.52 o 7 8 18 1469.23 2475.20 502.72 o 1 9 18 876.43 913.45 319.70 o 2 9 18 2183.97 2055.03 355.81 o 3 9 18 5477.02 5858.40 463.75 o 4 9 18 77.80 458.27 209.88 o 5 9 18 14955.20 16021.53 1171.99 o 6 9 18 15.63 -141.25 331.32 o 7 9 18 11281.50 10756.50 907.43 o 2 10 18 5233.11 5460.40 490.56 o 3 10 18 8936.33 9335.07 792.85 o 4 10 18 9422.79 11030.87 1518.35 o 5 10 18 2911.07 3269.31 515.73 o 6 10 18 139.72 14.29 259.15 o 7 10 18 1115.41 668.07 240.35 o 3 11 18 27590.30 30412.48 2012.24 o 4 11 18 181.81 535.59 274.79 o 5 11 18 127.63 9.31 234.62 o 6 11 18 76.79 447.48 239.12 o 7 11 18 1331.37 1116.51 675.03 o 4 12 18 7904.38 8801.86 933.99 o 5 12 18 945.11 1034.70 328.37 o