#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/80/2218047.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_2218047_Fobs loop_ _publ_author_name 'Ali, Basem Fares' 'Al-Far, Rawhi' 'Haddad, Salim F.' _publ_section_title ; Bis(2-bromopyridinium) hexachloridostannate(IV) ; _journal_coeditor_code BH2165 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m637 _journal_page_last m638 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.843 _cell_angle_gamma 90.000 _cell_length_a 9.0843 _cell_length_b 10.6827 _cell_length_c 10.6345 _exptl_crystal_F_000 612.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file bh2165Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rf003 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 214.10 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 1072.03 1052.17 42.80 o 4 0 0 8401.53 9680.91 279.32 o 6 0 0 12131.32 13035.21 424.08 o 8 0 0 801.28 715.49 38.71 o 10 0 0 28.41 74.96 45.72 o 1 1 0 9867.29 10537.32 547.19 o 2 1 0 557.10 534.04 29.00 o 3 1 0 12176.94 12365.62 202.25 o 4 1 0 69.59 73.72 16.14 o 5 1 0 210.92 225.88 14.41 o 6 1 0 147.26 146.01 16.86 o 7 1 0 3826.98 3879.27 116.50 o 8 1 0 4.24 -8.87 21.21 o 9 1 0 1283.69 1319.93 78.13 o 10 1 0 4.64 -6.51 47.53 o 0 2 0 28062.88 26598.45 269.08 o 1 2 0 1158.42 1029.23 26.19 o 2 2 0 16349.68 19220.04 343.18 o 3 2 0 9.92 -9.35 16.02 o 4 2 0 1568.71 1598.43 68.12 o 5 2 0 629.68 597.20 30.17 o 6 2 0 3500.95 3617.88 136.66 o 7 2 0 16.93 2.57 30.05 o 8 2 0 283.85 309.74 37.69 o 9 2 0 4.35 -45.25 45.25 o 10 2 0 205.76 211.08 53.00 o 1 3 0 59.42 49.17 5.66 o 2 3 0 2210.56 2257.49 77.08 o 3 3 0 22063.52 25262.89 486.97 o 4 3 0 61.42 32.40 21.06 o 5 3 0 10.21 -2.46 24.79 o 6 3 0 259.53 236.26 33.25 o 7 3 0 932.14 827.73 44.50 o 8 3 0 745.21 683.35 48.20 o 9 3 0 1319.61 1325.71 66.85 o 10 3 0 0.98 85.82 54.95 o 0 4 0 43634.29 39773.97 464.64 o 1 4 0 801.63 736.30 22.19 o 2 4 0 935.31 917.26 34.76 o 3 4 0 2011.88 2070.85 82.80 o 4 4 0 10414.07 11613.49 387.46 o 5 4 0 718.99 754.76 38.50 o 6 4 0 4289.30 4417.92 192.56 o 7 4 0 557.54 585.08 43.48 o 8 4 0 370.16 441.79 49.41 o 9 4 0 10.10 -50.86 54.72 o 1 5 0 1782.55 1629.27 45.03 o 2 5 0 1810.95 1676.87 69.63 o 3 5 0 22226.17 21361.32 438.22 o 4 5 0 223.10 222.79 21.66 o 5 5 0 326.29 309.07 27.99 o 6 5 0 539.95 600.01 40.20 o 7 5 0 1484.10 1354.01 56.47 o 8 5 0 448.68 345.63 56.10 o 9 5 0 2076.28 2050.68 89.15 o 0 6 0 13351.23 12631.76 304.27 o 1 6 0 214.62 186.43 11.42 o 2 6 0 63.05 58.72 14.15 o 3 6 0 91.41 79.20 16.61 o 4 6 0 2803.73 2678.04 116.83 o 5 6 0 303.23 365.09 28.80 o 6 6 0 1701.77 1868.77 98.23 o 7 6 0 84.36 128.31 40.00 o 8 6 0 21.64 -23.97 51.22 o 9 6 0 176.45 283.48 63.06 o 1 7 0 0.82 -7.27 10.26 o 2 7 0 3.67 3.74 15.79 o 3 7 0 8279.79 7741.06 284.57 o 4 7 0 13.37 31.34 20.00 o 5 7 0 60.35 60.58 24.56 o 6 7 0 40.66 30.29 30.64 o 7 7 0 95.14 170.89 41.64 o 8 7 0 171.20 188.13 56.27 o 0 8 0 3723.35 3585.29 138.05 o 1 8 0 728.70 620.70 24.68 o 2 8 0 157.91 188.16 20.71 o 3 8 0 9.05 8.42 19.88 o 4 8 0 1593.02 1622.39 69.46 o 5 8 0 87.02 67.37 30.53 o 6 8 0 1496.19 1600.44 71.03 o 7 8 0 60.41 5.03 45.03 o 8 8 0 3.46 -33.44 51.56 o 1 9 0 943.00 811.81 28.75 o 2 9 0 46.70 58.24 22.34 o 3 9 0 7124.01 6733.20 304.87 o 4 9 0 153.63 111.15 27.03 o 5 9 0 325.29 317.03 34.65 o 6 9 0 5.32 -29.70 38.35 o 7 9 0 778.15 736.60 54.51 o 0 10 0 4645.06 4525.43 172.30 o 1 10 0 403.14 377.25 19.96 o 2 10 0 863.23 834.70 36.26 o 3 10 0 1.76 -4.33 26.07 o 4 10 0 870.61 788.66 41.53 o 5 10 0 228.51 241.06 37.33 o 6 10 0 1759.44 1895.15 92.69 o 1 11 0 208.69 212.42 22.67 o 2 11 0 93.87 104.10 32.05 o 3 11 0 1195.01 1192.54 56.84 o 4 11 0 27.37 69.34 35.20 o 5 11 0 2.47 -40.81 40.81 o 0 12 0 847.26 882.27 42.81 o 1 12 0 98.42 50.52 32.57 o 2 12 0 26.25 -36.13 36.13 o 3 12 0 14.94 5.14 37.07 o -9 0 1 1604.12 1462.30 94.94 o -7 0 1 156.50 162.65 27.15 o -5 0 1 39389.48 41764.05 752.90 o -3 0 1 2060.24 2267.23 81.55 o 1 0 1 21973.98 22003.70 254.60 o 3 0 1 1879.23 1818.86 69.59 o 5 0 1 3794.02 4092.40 141.43 o 7 0 1 6962.20 6778.91 233.32 o -10 1 1 63.00 60.31 34.01 o -9 1 1 147.60 137.47 57.79 o -8 1 1 3410.74 3351.78 160.71 o -7 1 1 4.14 34.33 32.10 o -6 1 1 1774.57 1818.38 61.89 o -5 1 1 2372.14 2259.13 70.12 o -4 1 1 3453.57 3286.02 85.01 o -3 1 1 1178.07 1250.24 108.21 o -2 1 1 23525.73 23818.82 1150.66 o -1 1 1 1190.95 1272.14 27.93 o 0 1 1 1014.32 1149.95 31.57 o 1 1 1 1311.31 1216.52 26.99 o 2 1 1 18171.29 18189.66 430.18 o 3 1 1 1280.49 1246.09 74.10 o 4 1 1 12459.74 12354.67 384.39 o 5 1 1 946.68 967.20 33.10 o 6 1 1 108.44 135.42 26.62 o 7 1 1 24.67 7.12 17.69 o 8 1 1 5337.36 5017.26 144.23 o 9 1 1 13.95 -12.16 29.82 o -10 2 1 187.42 274.60 54.05 o -9 2 1 375.29 322.70 50.23 o -8 2 1 287.32 232.14 38.16 o -7 2 1 54.22 74.38 29.82 o -6 2 1 36.08 78.47 25.85 o -5 2 1 22783.01 22102.06 625.87 o -4 2 1 853.74 765.82 34.95 o -3 2 1 6611.75 7260.89 266.44 o -2 2 1 35.54 70.54 11.00 o -1 2 1 15906.29 16124.07 169.58 o 0 2 1 543.50 544.75 18.06 o 1 2 1 31407.14 29395.89 1098.20 o 2 2 1 11417.31 11828.72 238.61 o 3 2 1 164.90 194.48 17.91 o 4 2 1 68.44 42.23 18.72 o 5 2 1 1242.57 1422.05 74.19 o 6 2 1 71.92 148.31 25.62 o 7 2 1 3712.23 3701.17 157.67 o 8 2 1 1.03 0.82 34.96 o 9 2 1 20.41 8.07 45.02 o -10 3 1 64.50 47.01 57.54 o -9 3 1 106.40 175.46 47.14 o -8 3 1 2814.45 2805.37 131.27 o -7 3 1 1629.90 1550.98 92.94 o -6 3 1 725.22 758.17 56.33 o -5 3 1 98.63 124.36 23.87 o -4 3 1 352.80 368.18 31.30 o -3 3 1 188.56 202.84 16.51 o -2 3 1 11303.76 11680.55 259.33 o -1 3 1 3283.60 3306.32 82.46 o 0 3 1 68.41 81.97 5.67 o 1 3 1 40.36 26.08 5.78 o 2 3 1 1565.99 1427.22 53.61 o 3 3 1 2219.33 2420.09 95.12 o 4 3 1 3370.51 3181.22 139.13 o 5 3 1 872.11 777.04 40.53 o 6 3 1 303.80 299.65 34.89 o 7 3 1 12.45 12.04 31.81 o 8 3 1 2840.13 2948.93 144.80 o 9 3 1 83.20 133.92 49.94 o -10 4 1 22.80 163.12 60.45 o -9 4 1 1099.57 1076.84 82.41 o -8 4 1 340.73 263.67 49.53 o -6 4 1 25.87 13.92 30.40 o -5 4 1 16511.88 18570.47 575.83 o -4 4 1 353.39 376.65 30.59 o -3 4 1 15.12 8.77 14.73 o -2 4 1 19.65 15.32 10.76 o -1 4 1 15850.16 15104.99 199.24 o 0 4 1 6484.22 6031.26 119.14 o 1 4 1 14089.82 12589.44 179.39 o 2 4 1 86.75 71.72 10.30 o 3 4 1 24.04 11.69 12.75 o 4 4 1 560.47 549.14 27.45 o 5 4 1 4826.19 5173.04 202.02 o 6 4 1 81.01 59.77 33.45 o 7 4 1 2394.96 2386.40 113.12 o 8 4 1 13.75 -4.56 45.37 o 9 4 1 9.22 32.86 53.55 o -9 5 1 2.64 -56.83 58.35 o -8 5 1 3281.28 3006.69 151.66 o -7 5 1 137.69 179.23 36.74 o -6 5 1 211.80 231.15 33.59 o -5 5 1 810.96 919.84 42.04 o -4 5 1 3092.86 3322.64 131.15 o -3 5 1 171.45 193.49 16.15 o -2 5 1 35531.55 35118.33 527.40 o -1 5 1 0.21 -3.53 7.48 o 0 5 1 606.47 638.78 23.38 o 1 5 1 425.73 428.65 13.61 o 2 5 1 9682.80 8997.82 252.29 o 3 5 1 1467.46 1312.18 50.96 o 4 5 1 17441.92 17900.44 449.53 o 5 5 1 385.18 361.62 30.34 o 6 5 1 137.23 138.64 33.34 o 7 5 1 11.63 -27.01 41.63 o 8 5 1 1589.16 1533.80 74.91 o 9 5 1 58.32 15.90 61.87 o -9 6 1 1067.31 965.94 75.81 o -8 6 1 5.05 42.21 47.24 o -7 6 1 11.01 45.95 37.30 o -6 6 1 388.23 379.60 36.54 o -5 6 1 4991.09 5231.68 203.37 o -4 6 1 17.74 35.31 19.41 o -3 6 1 525.79 664.04 34.60 o -2 6 1 2631.33 2531.11 97.79 o -1 6 1 3498.57 3201.78 313.95 o 0 6 1 235.81 213.95 10.60 o 1 6 1 3724.67 3322.83 114.25 o 2 6 1 1257.50 1124.98 50.30 o 3 6 1 454.29 413.30 20.63 o 4 6 1 87.23 125.05 19.42 o 5 6 1 5359.01 5207.28 193.63 o 6 6 1 140.84 170.93 33.34 o 7 6 1 716.26 682.02 54.99 o 8 6 1 208.53 36.51 58.97 o -8 7 1 2389.79 2597.36 132.30 o -7 7 1 51.88 17.07 39.88 o -6 7 1 1.06 -30.40 30.40 o -5 7 1 160.96 211.55 27.50 o -4 7 1 259.80 234.26 23.65 o -3 7 1 100.35 88.44 18.83 o -2 7 1 8612.92 7383.84 267.60 o -1 7 1 1.24 16.03 10.52 o 0 7 1 2717.70 2544.39 69.56 o 1 7 1 109.92 111.91 16.61 o 2 7 1 551.87 515.03 25.10 o 3 7 1 495.68 466.74 22.74 o 4 7 1 3338.61 3190.97 130.70 o 5 7 1 301.86 338.47 27.86 o 6 7 1 177.53 257.88 34.99 o 7 7 1 4.02 9.35 42.44 o 8 7 1 495.05 518.74 62.08 o -8 8 1 10.70 94.01 50.16 o -7 8 1 81.51 126.67 42.22 o -6 8 1 49.42 56.60 34.15 o -5 8 1 2548.56 2734.13 115.56 o -4 8 1 2076.92 2143.24 99.70 o -3 8 1 584.23 636.05 29.78 o -2 8 1 37.06 -11.81 19.65 o -1 8 1 1502.64 1323.36 45.18 o 0 8 1 240.55 232.00 23.65 o 1 8 1 3317.87 3204.81 89.06 o 2 8 1 0.22 -18.94 18.94 o 3 8 1 11.29 20.93 19.29 o 4 8 1 211.45 216.04 24.58 o 5 8 1 1881.06 1860.79 70.92 o 6 8 1 756.03 885.98 45.14 o 7 8 1 242.66 281.68 46.93 o -7 9 1 31.35 61.86 45.37 o -6 9 1 153.21 138.17 41.18 o -5 9 1 15.34 72.15 30.40 o -4 9 1 869.20 952.80 60.08 o -3 9 1 482.28 523.03 28.00 o -2 9 1 8660.68 8276.50 336.30 o -1 9 1 166.85 182.63 15.84 o 0 9 1 295.52 294.11 18.94 o 1 9 1 43.02 62.03 14.39 o 2 9 1 3813.66 3543.47 136.91 o 3 9 1 2.04 31.69 22.92 o 4 9 1 3721.62 3744.95 151.38 o 5 9 1 5.65 12.39 32.27 o 6 9 1 159.77 181.69 40.36 o 7 9 1 92.99 74.15 45.85 o -6 10 1 136.53 180.62 42.23 o -5 10 1 2034.33 1929.13 96.35 o -4 10 1 151.46 143.78 33.69 o -3 10 1 760.36 630.94 39.76 o -2 10 1 645.61 618.62 32.71 o -1 10 1 1589.70 1526.58 49.95 o 0 10 1 131.92 114.72 17.49 o 1 10 1 4135.66 4036.08 116.90 o 2 10 1 36.93 31.11 25.96 o 3 10 1 163.47 191.18 29.13 o 4 10 1 220.98 245.16 34.05 o 5 10 1 1980.92 1880.72 80.77 o 6 10 1 427.39 519.31 47.54 o -5 11 1 105.91 102.58 42.81 o -4 11 1 162.89 100.15 38.72 o -3 11 1 8.97 89.68 31.22 o -2 11 1 1582.73 1502.32 91.04 o -1 11 1 186.11 201.75 22.66 o 0 11 1 10.87 -25.02 25.02 o 1 11 1 0.02 -6.46 21.45 o 2 11 1 667.91 591.81 37.74 o 3 11 1 6.00 -5.61 32.97 o 4 11 1 403.20 373.75 40.63 o -4 12 1 204.56 217.16 43.53 o -3 12 1 4.32 -5.61 37.18 o -2 12 1 17.00 -31.10 35.66 o -1 12 1 55.37 2.87 32.69 o 0 12 1 0.06 35.70 23.84 o 1 12 1 1175.80 1250.79 43.04 o 2 12 1 8.04 24.44 36.48 o 3 12 1 82.57 157.78 38.36 o -10 0 2 1991.65 2242.48 125.41 o -8 0 2 1267.73 1247.97 54.55 o -6 0 2 10191.51 10064.45 401.08 o -4 0 2 19326.45 19340.30 489.20 o -2 0 2 103.25 110.43 13.23 o 2 0 2 45837.59 46705.63 509.42 o 4 0 2 408.79 351.48 16.77 o 6 0 2 9951.09 9535.05 356.06 o 8 0 2 1214.68 1227.33 48.98 o -10 1 2 23.67 13.06 58.47 o -9 1 2 220.37 259.25 34.35 o -8 1 2 56.48 68.28 33.10 o -7 1 2 4103.36 3816.56 122.58 o -6 1 2 94.96 105.34 24.92 o -5 1 2 2507.30 2604.58 78.31 o -4 1 2 521.20 487.47 20.43 o -3 1 2 5338.27 5115.56 449.99 o -2 1 2 4824.76 4688.94 143.16 o -1 1 2 21884.35 21786.60 1409.98 o 0 1 2 741.42 631.75 36.49 o 1 1 2 276.21 293.98 14.60 o 2 1 2 1189.95 1129.36 32.57 o 3 1 2 27874.60 26466.25 404.05 o 4 1 2 1303.30 1236.62 91.79 o 5 1 2 1.61 -2.13 15.20 o 6 1 2 125.50 127.74 27.08 o 7 1 2 1452.42 1392.82 52.04 o 8 1 2 6.36 28.03 21.98 o 9 1 2 1189.68 1215.67 44.00 o -10 2 2 3234.06 3108.12 124.87 o -9 2 2 95.05 102.46 43.98 o -8 2 2 32.51 57.30 33.21 o -7 2 2 344.92 264.34 35.25 o -6 2 2 6095.95 5646.86 225.73 o -5 2 2 43.98 39.30 23.04 o -4 2 2 10413.50 9659.75 360.97 o -3 2 2 4205.03 4874.68 215.09 o -2 2 2 1153.49 1250.66 54.04 o -1 2 2 171.90 180.69 12.60 o 0 2 2 3521.98 3255.51 219.28 o 1 2 2 1263.09 1345.10 101.34 o 2 2 2 8113.47 7422.33 291.07 o 3 2 2 13.22 13.33 10.52 o 4 2 2 1998.76 1872.77 71.03 o 5 2 2 309.11 295.84 22.37 o 6 2 2 4055.92 4209.27 171.91 o 7 2 2 110.54 158.04 27.72 o 8 2 2 68.68 65.61 36.72 o 9 2 2 21.74 -45.02 45.02 o -10 3 2 193.20 213.53 58.27 o -9 3 2 1068.78 1075.47 64.45 o -8 3 2 190.57 200.92 39.55 o -7 3 2 4219.30 4160.89 172.60 o -6 3 2 721.80 639.07 38.14 o -5 3 2 21.18 12.86 22.92 o -4 3 2 3.70 8.65 18.94 o -3 3 2 6698.61 7520.90 269.24 o -2 3 2 88.97 83.91 12.64 o -1 3 2 15998.45 16314.43 598.40 o 0 3 2 12096.12 12082.33 778.55 o 1 3 2 3701.11 3585.04 174.67 o 2 3 2 0.62 18.01 11.11 o 3 3 2 21367.94 22361.59 411.33 o 4 3 2 59.41 139.77 22.93 o 5 3 2 238.61 277.57 27.63 o 6 3 2 333.32 348.73 32.55 o 7 3 2 260.54 210.92 37.69 o 8 3 2 94.81 114.86 40.00 o 9 3 2 561.71 564.08 54.36 o -10 4 2 1808.50 1772.33 87.41 o -9 4 2 159.62 151.39 54.87 o -8 4 2 25.61 11.81 39.76 o -7 4 2 509.48 532.63 39.84 o -6 4 2 2389.30 2462.71 117.60 o -5 4 2 2848.26 3154.60 129.72 o -4 4 2 7355.30 8026.54 333.90 o -3 4 2 1183.09 1241.89 55.08 o -2 4 2 361.19 403.42 29.79 o -1 4 2 4040.04 3850.47 180.90 o 0 4 2 13048.34 12270.65 418.53 o 1 4 2 23.24 3.56 13.27 o 2 4 2 14069.31 14061.77 314.96 o 3 4 2 237.03 268.98 16.04 o 4 4 2 445.16 427.01 25.20 o 5 4 2 32.37 -14.62 29.70 o 6 4 2 7446.98 7411.53 295.94 o 7 4 2 320.71 378.85 43.90 o 8 4 2 349.02 353.45 50.22 o 9 4 2 7.28 -40.46 56.01 o -9 5 2 651.73 634.75 65.05 o -8 5 2 229.74 229.85 47.51 o -7 5 2 4347.00 4300.82 181.24 o -6 5 2 54.45 100.46 29.36 o -5 5 2 9.84 -9.12 25.61 o -4 5 2 344.99 410.76 23.90 o -3 5 2 7655.38 8302.28 280.21 o -2 5 2 610.69 564.58 31.00 o -1 5 2 18112.07 17654.02 253.74 o 0 5 2 1351.50 1254.95 54.26 o 1 5 2 161.93 139.84 19.67 o 2 5 2 1588.00 1453.83 65.90 o 3 5 2 13044.18 13209.20 336.26 o 4 5 2 43.29 31.58 18.13 o 5 5 2 1719.22 1872.35 85.09 o 6 5 2 59.22 48.30 36.49 o 7 5 2 619.87 647.55 54.62 o 8 5 2 37.24 -2.92 55.31 o -9 6 2 1.46 -48.06 58.46 o -8 6 2 311.94 213.64 51.74 o -7 6 2 978.95 939.24 48.72 o -6 6 2 1746.82 1889.01 94.38 o -5 6 2 9.19 12.51 24.09 o -4 6 2 4776.14 4646.54 176.17 o -3 6 2 1953.83 1882.54 77.68 o -2 6 2 654.21 692.37 30.40 o -1 6 2 9.53 21.29 10.00 o 0 6 2 8535.05 7401.92 397.28 o 1 6 2 1333.27 1192.87 33.88 o 2 6 2 1318.77 1289.86 56.54 o 3 6 2 131.63 114.90 18.14 o 4 6 2 23.15 13.80 18.83 o 5 6 2 179.46 228.77 24.92 o 6 6 2 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