#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:04:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181138 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/17/2221726.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_2221726_Fobs loop_ _publ_author_name 'Al-Far, Rawhi H.' 'Haddad, Salim F.' 'Ali, Basem Fares' _publ_section_title ; Bis(2,6-diamino-3,5-dibromopyridinium) hexabromidostannate(IV) ; _journal_coeditor_code HK2669 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m583 _journal_page_last m584 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.556 _cell_angle_gamma 90.000 _cell_length_a 8.3696 _cell_length_b 16.7202 _cell_length_c 9.5814 _exptl_crystal_F_000 1028.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hk2669Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fa186sh in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 520.15 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 19826.35 19192.30 378.08 o 2 0 0 407.46 446.53 83.52 o 3 0 0 90046.35 82454.90 1537.15 o 4 0 0 31984.31 33348.18 1037.61 o 5 0 0 4254.66 4736.72 228.08 o 6 0 0 2498.12 2422.17 197.56 o 7 0 0 20.48 -35.34 240.93 o 8 0 0 406.08 165.44 322.85 o 9 0 0 963.36 292.33 306.79 o 1 1 0 832.79 851.92 71.41 o 2 1 0 3106.16 3638.56 465.00 o 3 1 0 5137.02 5003.87 356.58 o 4 1 0 15108.28 14657.26 991.84 o 5 1 0 8369.06 7908.33 425.65 o 6 1 0 1.43 42.14 105.61 o 7 1 0 905.83 786.12 220.38 o 8 1 0 1399.89 1467.77 498.73 o 9 1 0 423.81 444.63 204.47 o 0 2 0 28187.29 29926.95 520.41 o 1 2 0 26406.73 23827.70 452.47 o 2 2 0 804.00 787.04 107.62 o 3 2 0 21945.08 24104.43 936.42 o 4 2 0 6412.46 7036.82 250.57 o 5 2 0 7267.62 7989.30 297.15 o 6 2 0 2138.12 2243.88 223.26 o 7 2 0 459.08 570.21 260.21 o 8 2 0 651.14 401.55 351.76 o 9 2 0 3853.08 3181.91 525.23 o 1 3 0 6288.30 6445.19 525.23 o 2 3 0 31406.90 27933.64 960.51 o 3 3 0 44136.02 42214.47 1244.81 o 4 3 0 5282.36 5652.26 247.36 o 5 3 0 4133.91 5014.59 256.99 o 6 3 0 3534.02 4105.48 244.14 o 7 3 0 798.41 1392.59 350.15 o 8 3 0 1726.45 1558.03 424.04 o 9 3 0 11.11 -96.37 342.12 o 0 4 0 27.20 65.85 51.40 o 1 4 0 12143.73 12982.20 576.63 o 2 4 0 19597.61 17596.05 819.17 o 3 4 0 1400.16 1143.62 133.32 o 4 4 0 716.26 697.10 157.41 o 5 4 0 2729.70 3178.69 224.87 o 6 4 0 8941.49 10331.16 330.88 o 7 4 0 1986.71 2128.23 345.34 o 8 4 0 2782.09 2692.01 382.28 o 9 4 0 3291.73 2862.27 436.89 o 1 5 0 86064.64 85696.09 4144.83 o 2 5 0 2892.17 3108.02 141.35 o 3 5 0 4804.35 4614.65 207.20 o 4 5 0 9696.24 9995.46 326.06 o 5 5 0 1088.47 1302.64 195.96 o 6 5 0 95.28 229.69 165.44 o 7 5 0 292.38 525.23 287.51 o 8 5 0 948.63 1048.86 581.45 o 0 6 0 4393.56 4829.88 165.44 o 1 6 0 7397.27 8311.01 738.86 o 2 6 0 3934.02 4187.40 165.44 o 3 6 0 8054.91 7504.22 271.45 o 4 6 0 1234.04 1357.25 167.05 o 5 6 0 796.32 1019.94 179.90 o 6 6 0 3789.00 4397.81 375.85 o 7 6 0 3855.54 4654.80 435.28 o 8 6 0 82.79 -282.69 282.69 o 1 7 0 12060.22 13903.63 1262.48 o 2 7 0 6817.24 7783.70 253.78 o 3 7 0 3539.17 3586.67 192.75 o 4 7 0 11240.25 10764.83 372.64 o 5 7 0 2668.10 2746.62 218.44 o 6 7 0 10280.79 10594.58 518.81 o 7 7 0 325.05 191.14 287.51 o 8 7 0 1162.13 1627.09 354.97 o 0 8 0 786.33 862.54 101.19 o 1 8 0 25926.45 27393.18 2621.34 o 2 8 0 54966.54 58874.10 1204.66 o 3 8 0 1973.45 2295.28 162.23 o 4 8 0 515.54 387.10 139.74 o 5 8 0 2378.94 3098.38 228.08 o 6 8 0 1122.10 1508.23 332.49 o 7 8 0 212.88 194.35 385.49 o 8 8 0 22.24 138.13 321.24 o 1 9 0 26607.76 28141.79 2078.44 o 2 9 0 9378.03 10602.61 337.30 o 3 9 0 2352.99 2088.08 173.47 o 4 9 0 6258.73 6503.55 260.21 o 5 9 0 11.03 147.77 239.33 o 6 9 0 230.75 284.30 292.33 o 7 9 0 2619.89 2565.12 404.77 o 8 9 0 110.43 223.26 316.42 o 0 10 0 3264.65 3577.03 160.62 o 1 10 0 24002.98 24691.48 491.41 o 2 10 0 33827.68 36374.28 828.81 o 3 10 0 7263.71 7539.56 242.54 o 4 10 0 1396.27 1132.38 162.23 o 5 10 0 973.58 896.27 252.18 o 6 10 0 774.72 1829.48 522.02 o 7 10 0 2135.42 3440.51 395.13 o 1 11 0 643.91 452.11 85.18 o 2 11 0 11009.71 12306.80 469.01 o 3 11 0 3296.16 3358.59 194.35 o 4 11 0 23.43 -80.31 125.28 o 5 11 0 4458.72 4751.18 393.52 o 6 11 0 1296.22 1779.68 356.58 o 7 11 0 293.85 300.36 334.09 o 0 12 0 4205.86 4478.12 186.32 o 1 12 0 2108.76 2309.11 108.43 o 2 12 0 10397.55 12170.27 457.77 o 3 12 0 690.06 939.63 144.56 o 4 12 0 1733.76 1496.99 244.14 o 5 12 0 2977.21 2953.82 395.13 o 6 12 0 2263.92 2981.13 388.70 o 7 12 0 4109.06 4579.31 520.41 o 1 13 0 5029.07 5028.06 140.18 o 2 13 0 39.97 -117.25 117.25 o 3 13 0 1080.78 1079.37 231.29 o 4 13 0 195.78 208.81 207.20 o 5 13 0 2694.23 3376.26 420.83 o 6 13 0 0.75 263.42 401.55 o 0 14 0 12594.81 11873.12 382.28 o 1 14 0 996.96 1132.09 142.53 o 2 14 0 6839.45 6872.98 342.12 o 3 14 0 1810.97 2287.25 268.24 o 4 14 0 62.02 -24.09 215.23 o 5 14 0 4769.74 6044.18 446.53 o 6 14 0 315.11 504.35 359.79 o 1 15 0 180.57 187.55 154.79 o 2 15 0 8.15 22.49 200.78 o 3 15 0 1741.15 1354.04 258.60 o 4 15 0 2859.19 1607.82 311.61 o 5 15 0 184.66 12.85 289.12 o 6 15 0 560.88 795.08 387.10 o 0 16 0 121.65 232.90 200.78 o 1 16 0 1781.22 1807.89 183.42 o 2 16 0 1167.90 1040.83 276.27 o 3 16 0 126.75 624.82 236.11 o 4 16 0 1348.14 1354.04 301.97 o 5 16 0 168.92 186.32 319.64 o 1 17 0 3090.95 2714.71 214.52 o 2 17 0 192.72 131.71 260.21 o 3 17 0 1667.20 1649.58 338.91 o 4 17 0 6.27 550.93 473.83 o 0 18 0 1322.48 1015.13 268.24 o 1 18 0 2994.81 2554.65 220.64 o 2 18 0 756.46 438.50 261.81 o 3 18 0 28.14 -256.99 256.99 o 1 19 0 2006.90 1801.15 235.58 o 2 19 0 76.28 -195.96 287.51 o -9 1 1 31.97 -183.60 337.30 o -8 1 1 3886.15 3484.52 240.57 o -7 1 1 802.68 668.77 180.70 o -6 1 1 9492.97 9516.14 328.47 o -5 1 1 3829.33 3604.45 139.20 o -4 1 1 123.60 86.56 121.27 o -3 1 1 75654.32 67155.69 904.97 o -2 1 1 30046.41 30924.30 1788.52 o -1 1 1 7405.13 8178.16 172.06 o 1 1 1 23558.27 21499.10 1108.64 o 2 1 1 44678.46 41331.31 6213.63 o 3 1 1 5879.68 5091.13 406.37 o 4 1 1 3370.83 3341.70 415.21 o 5 1 1 8698.17 8447.06 457.77 o 6 1 1 13153.17 13042.55 628.83 o 7 1 1 48.45 -67.89 280.28 o 8 1 1 699.48 416.89 289.12 o -9 2 1 501.96 218.44 354.97 o -8 2 1 148.31 179.90 258.60 o -7 2 1 1364.33 1085.80 303.57 o -6 2 1 19886.65 19891.33 695.49 o -5 2 1 7658.18 8087.28 284.30 o -4 2 1 191.13 367.82 114.04 o -3 2 1 31932.99 33590.71 1117.92 o -2 2 1 9902.03 9505.56 391.92 o -1 2 1 261.06 303.25 29.53 o 0 2 1 906.80 1090.57 43.90 o 1 2 1 1435.46 1447.08 141.35 o 2 2 1 10209.70 11625.76 456.16 o 3 2 1 2753.60 2916.88 173.47 o 4 2 1 2965.71 3381.08 208.81 o 5 2 1 3928.84 4254.86 239.33 o 6 2 1 517.41 507.56 165.44 o 7 2 1 3363.13 3111.23 364.61 o 8 2 1 4.76 27.31 310.00 o -9 3 1 614.85 949.27 346.94 o -8 3 1 122.82 118.86 346.94 o -7 3 1 14987.45 16937.51 578.24 o -6 3 1 4503.90 4897.34 253.78 o -5 3 1 9081.80 9601.94 324.45 o -4 3 1 8828.73 9756.13 345.34 o -3 3 1 15130.91 15458.19 528.44 o -2 3 1 16908.97 17477.19 780.62 o -1 3 1 4082.10 4384.40 246.55 o 0 3 1 28537.54 28371.94 2520.15 o 1 3 1 5938.24 5935.04 177.49 o 2 3 1 12352.18 13142.03 526.84 o 3 3 1 40975.85 42225.71 1209.48 o 4 3 1 1112.57 1069.74 168.65 o 5 3 1 1434.02 1522.69 199.17 o 6 3 1 19793.11 22793.76 648.91 o 7 3 1 154.96 379.07 289.12 o 8 3 1 167.63 173.47 345.34 o -9 4 1 377.17 178.29 310.00 o -8 4 1 50.76 152.59 284.30 o -7 4 1 2392.73 3650.92 354.97 o -6 4 1 3901.37 3986.62 252.18 o -5 4 1 17372.83 19033.61 787.04 o -4 4 1 2451.15 2611.70 192.75 o -3 4 1 1258.10 1257.66 123.68 o -2 4 1 30699.65 35365.58 954.09 o -1 4 1 20496.95 21358.92 1121.14 o 0 4 1 362.27 416.89 45.15 o 1 4 1 1681.16 1544.75 70.16 o 2 4 1 11409.78 10536.75 379.07 o 3 4 1 11718.61 11036.28 366.22 o 4 4 1 1679.39 2141.08 202.38 o 5 4 1 3144.63 3774.60 240.93 o 6 4 1 2701.48 2658.28 326.06 o 7 4 1 168.87 242.54 268.24 o 8 4 1 765.83 502.74 335.70 o -9 5 1 7029.24 6021.69 557.36 o -8 5 1 1399.23 1591.76 334.09 o -7 5 1 2333.63 2100.93 353.37 o -6 5 1 20318.12 23322.20 708.34 o -5 5 1 3068.13 3149.78 229.69 o -4 5 1 149.85 101.19 134.92 o -3 5 1 6238.16 5838.58 213.63 o -1 5 1 5403.33 6150.80 397.54 o 0 5 1 29.47 90.56 48.99 o 1 5 1 1432.92 1366.47 104.40 o 2 5 1 8014.77 8137.07 271.45 o 3 5 1 838.61 713.16 139.74 o 4 5 1 202.36 181.50 183.11 o 5 5 1 5243.94 5971.90 285.91 o 6 5 1 773.17 888.24 285.91 o 7 5 1 567.76 605.54 366.22 o 8 5 1 385.68 237.72 316.42 o -9 6 1 300.19 570.21 343.73 o -8 6 1 1097.23 1435.95 337.30 o -7 6 1 11317.84 11632.19 552.54 o -6 6 1 1656.48 1667.25 215.23 o -5 6 1 1754.57 2184.45 197.56 o -4 6 1 37552.04 34095.07 1040.83 o -3 6 1 440.51 383.88 115.65 o -2 6 1 13794.28 16042.85 673.00 o -1 6 1 3522.69 3802.59 125.28 o 0 6 1 5372.48 5887.71 152.20 o 1 6 1 1546.80 1668.25 77.48 o 2 6 1 3442.25 3973.77 178.29 o 3 6 1 25011.03 23759.09 917.15 o 4 6 1 1036.17 1055.28 176.68 o 5 6 1 13581.22 14616.53 621.60 o 6 6 1 6.78 -142.95 273.06 o 7 6 1 1956.72 1741.13 367.82 o 8 6 1 3487.67 3593.10 538.08 o -8 7 1 965.93 840.05 332.49 o -7 7 1 1944.22 1129.17 335.70 o -6 7 1 1836.10 1786.11 319.64 o -5 7 1 10395.97 9889.45 322.85 o -4 7 1 15481.15 15985.02 700.31 o -3 7 1 5485.91 5705.27 212.02 o -2 7 1 6127.40 7023.97 247.36 o -1 7 1 26949.53 29216.21 555.94 o 0 7 1 14767.48 16287.15 1211.89 o 1 7 1 332.26 301.32 68.26 o 2 7 1 441.35 481.86 114.04 o 3 7 1 111.20 109.22 139.74 o 4 7 1 738.48 783.83 168.65 o 5 7 1 221.27 566.99 168.65 o 6 7 1 177.52 435.28 337.30 o 7 7 1 207.15 147.77 348.55 o 8 7 1 339.93 -234.51 334.09 o -8 8 1 1017.98 685.85 366.22 o -7 8 1 2831.33 3146.57 375.85 o -6 8 1 1764.47 1848.75 329.27 o -5 8 1 408.75 399.95 155.80 o -4 8 1 29853.76 31023.99 827.20 o -1 8 1 13650.11 13904.90 424.07 o 0 8 1 274.53 285.31 62.34 o 1 8 1 1796.38 1775.99 276.27 o 2 8 1 8156.75 8758.67 285.91 o 3 8 1 1398.52 1344.40 162.23 o 4 8 1 104.07 33.73 142.95 o 5 8 1 10291.06 10776.08 481.86 o 6 8 1 401.47 457.77 316.42 o 7 8 1 1423.67 1938.70 393.52 o 8 8 1 260.55 30.52 464.20 o -8 9 1 216.36 758.13 414.40 o -7 9 1 340.70 199.17 318.03 o -6 9 1 213.42 136.53 265.02 o -5 9 1 6191.79 6702.72 266.63 o -4 9 1 18030.60 18591.91 595.90 o -3 9 1 2444.08 2574.76 162.23 o -2 9 1 1891.19 2097.71 139.74 o -1 9 1 32108.86 32864.11 575.71 o 0 9 1 27287.32 27746.28 1117.12 o 1 9 1 543.94 690.97 81.75 o 2 9 1 23.89 149.38 125.28 o 3 9 1 9393.56 9698.31 297.15 o 4 9 1 3928.61 4158.48 236.11 o 5 9 1 19.00 -228.08 255.39 o 6 9 1 49.83 -69.07 260.21 o 7 9 1 1538.56 1556.42 401.55 o -8 10 1 1860.30 1943.52 416.01 o -7 10 1 703.92 1052.07 329.27 o -6 10 1 782.61 1145.23 372.64 o -5 10 1 7477.53 8263.96 412.80 o -4 10 1 746.03 936.42 152.59 o -3 10 1 1405.25 1675.28 149.38 o -2 10 1 515.02 652.12 120.47 o -1 10 1 3373.12 3543.93 115.28 o 0 10 1 9757.55 9872.89 394.33 o 1 10 1 10525.76 10425.42 565.39 o 2 10 1 4445.25 4953.56 207.20 o 3 10 1 6.63 -19.27 122.07 o 4 10 1 1183.98 1217.51 168.65 o 5 10 1 524.73 265.02 289.12 o 6 10 1 3012.34 2823.72 387.10 o 7 10 1 286.84 1130.77 380.67 o -7 11 1 1581.81 1874.45 422.43 o -6 11 1 255.98 451.35 326.06 o -5 11 1 6512.27 7411.06 398.34 o -4 11 1 570.52 419.22 138.13 o -3 11 1 4839.78 4929.47 200.78 o -2 11 1 3959.40 3938.43 184.71 o -1 11 1 3695.28 3986.51 210.41 o 0 11 1 1520.00 1576.25 101.61 o 1 11 1 16657.71 16593.15 837.64 o 2 11 1 1371.64 1154.87 152.59 o 3 11 1 1771.68 1999.73 175.08 o 4 11 1 27557.82 29369.59 671.40 o 5 11 1 7695.84 8978.73 483.47 o 6 11 1 6.36 -104.40 311.61 o 7 11 1 3832.02 4082.99 480.26 o -7 12 1 7.51 125.28 308.39 o -6 12 1 2816.48 3980.19 393.52 o -5 12 1 146.38 366.22 265.02 o -4 12 1 483.67 472.23 187.93 o -3 12 1 11288.36 12020.89 416.01 o -2 12 1 191.19 242.54 115.65 o -1 12 1 4491.62 5015.04 463.39 o 0 12 1 9647.21 10213.37 318.93 o 1 12 1 4594.44 4638.44 459.38 o 2 12 1 4113.51 4579.31 205.60 o 3 12 1 74.01 303.57 210.41 o 4 12 1 2542.53 2849.42 298.76 o 5 12 1 203.53 282.69 308.39 o 6 12 1 20.14 346.94 419.22 o -7 13 1 119.52 73.89 334.09 o -6 13 1 412.12 700.31 316.42 o -5 13 1 3640.06 4455.63 380.67 o -4 13 1 1686.73 1206.27 261.81 o -3 13 1 4658.54 4550.40 293.94 o -2 13 1 20.21 154.20 112.43 o -1 13 1 181.02 174.29 84.47 o 0 13 1 3326.67 3235.45 125.93 o 1 13 1 734.36 658.98 93.65 o 2 13 1 1453.23 1347.61 237.72 o 3 13 1 4225.31 4805.79 314.82 o 4 13 1 15566.57 16783.31 586.27 o 5 13 1 625.89 917.15 337.30 o 6 13 1 78.31 -334.09 334.09 o -6 14 1 1087.98 1240.00 364.61 o -5 14 1 49.95 594.30 277.87 o -4 14 1 192.02 290.72 226.48 o -3 14 1 3377.77 3487.09 282.69 o -2 14 1 830.01 986.21 199.17 o -1 14 1 614.98 676.53 137.88 o 0 14 1 9615.26 9970.39 252.07 o 1 14 1 12839.07 12484.21 372.64 o 2 14 1 310.06 131.71 205.60 o 3 14 1 509.05 603.94 228.08 o 4 14 1 1028.08 999.06 289.12 o 5 14 1 117.22 -404.77 404.77 o 6 14 1 73.80 -28.91 338.91 o -6 15 1 24.81 534.87 329.27 o -5 15 1 8020.07 8263.96 496.32 o -4 15 1 3021.65 2847.81 321.24 o -3 15 1 284.66 383.88 226.48 o -2 15 1 4074.50 3758.54 298.76 o -1 15 1 4988.83 4496.85 215.79 o 0 15 1 171.26 133.12 149.31 o 1 15 1 4787.00 4374.25 434.48 o 2 15 1 336.90 427.25 226.48 o 3 15 1 152.13 -99.59 247.36 o 4 15 1 799.11 1076.16 287.51 o 5 15 1 15.53 -210.41 301.97 o -5 16 1 557.20 668.18 313.21 o -4 16 1 950.98 579.84 273.06 o -3 16 1 332.66 279.48 210.41 o -2 16 1 881.33 1469.68 236.11 o -1 16 1 37.67 -77.27 243.34 o 0 16 1 469.05 486.26 174.27 o 1 16 1 664.41 741.24 303.57 o 2 16 1 664.80 801.50 240.93 o 3 16 1 1074.87 978.18 285.91 o 4 16 1 163.04 607.15 295.54 o 5 16 1 779.93 843.26 358.19 o -5 17 1 4247.78 4768.84 462.59 o -4 17 1 1269.70 717.98 273.06 o -3 17 1 2471.89 1614.24 300.36 o -2 17 1 14319.64 13566.07 502.74 o -1 17 1 382.88 270.84 173.54 o 0 17 1 32.32 124.41 159.84 o 1 17 1 4489.54 4541.12 244.74 o 2 17 1 217.63 497.93 255.39 o 3 17 1 2628.69 2513.72 335.70 o 4 17 1 160.04 20.88 329.27 o -4 18 1 256.91 202.38 313.21 o -3 18 1 73.50 337.30 271.45 o -2 18 1 3295.65 2720.92 327.67 o -1 18 1 4044.44 4042.45 268.08 o 0 18 1 636.54 813.66 177.61 o 1 18 1 328.34 361.02 301.16 o 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