#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222022.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_2222022_Fobs loop_ _publ_author_name 'Jang, Yong' 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Bis[4-(dimethylamino)pyridinium] pentabromidochloridostannate(IV) ; _journal_coeditor_code HB2965 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m645 _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 107.123 _cell_angle_gamma 90.000 _cell_length_a 8.4424 _cell_length_b 11.8821 _cell_length_c 11.8868 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hb2965Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.34 _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 40070.41 35746.36 563.39 o 2 0 0 12983.11 12403.26 195.11 o 3 0 0 51873.38 50689.53 929.65 o 4 0 0 10538.63 10873.12 205.38 o 5 0 0 294.58 272.48 17.06 o 6 0 0 7834.65 8268.08 210.70 o 7 0 0 8590.70 8851.18 247.00 o 8 0 0 23.85 24.31 24.00 o 9 0 0 4517.40 4258.31 138.75 o 10 0 0 9442.47 9145.67 264.62 o 1 1 0 241.85 284.00 5.95 o 2 1 0 388.25 361.64 9.67 o 3 1 0 10195.07 10181.13 177.43 o 4 1 0 709.22 684.30 14.71 o 5 1 0 826.98 811.09 18.02 o 6 1 0 28.28 37.43 9.69 o 7 1 0 2546.45 2538.97 63.48 o 8 1 0 1522.11 1554.89 48.32 o 9 1 0 1298.90 1273.91 45.68 o 10 1 0 396.43 387.10 30.01 o 0 2 0 25283.76 25440.77 646.87 o 1 2 0 1320.86 1621.10 16.84 o 2 2 0 11989.51 11958.77 149.67 o 3 2 0 28171.62 27408.93 301.80 o 4 2 0 9466.04 9625.54 210.02 o 5 2 0 23.83 55.40 9.57 o 6 2 0 12867.92 13121.05 284.16 o 7 2 0 7365.71 7482.04 150.00 o 8 2 0 34.69 92.07 19.29 o 9 2 0 2455.80 2286.22 62.75 o 10 2 0 2434.32 2391.18 68.58 o 1 3 0 8336.69 8529.91 82.02 o 2 3 0 19.30 33.15 4.88 o 3 3 0 1135.58 1187.21 19.12 o 4 3 0 853.43 726.20 17.04 o 5 3 0 26.98 39.02 7.90 o 6 3 0 680.18 680.35 26.55 o 7 3 0 1141.81 1084.18 38.02 o 8 3 0 1073.53 1053.73 40.56 o 9 3 0 212.37 240.10 25.10 o 10 3 0 221.37 270.97 58.87 o 0 4 0 84.35 109.69 26.99 o 1 4 0 11263.57 10973.68 132.11 o 2 4 0 5802.54 5486.22 58.71 o 3 4 0 4374.13 4653.27 56.05 o 4 4 0 3977.41 4144.67 51.94 o 5 4 0 137.32 143.30 11.52 o 6 4 0 3664.44 3680.46 78.81 o 7 4 0 1407.34 1387.13 43.26 o 8 4 0 11.56 17.97 19.08 o 9 4 0 692.69 730.25 37.46 o 10 4 0 1073.37 1186.68 49.50 o 1 5 0 11742.96 11400.00 207.38 o 2 5 0 12.29 37.08 6.41 o 3 5 0 899.70 902.29 14.73 o 4 5 0 7664.70 7263.84 86.47 o 5 5 0 354.65 375.46 14.12 o 6 5 0 2957.09 2992.39 48.24 o 7 5 0 58.43 27.35 16.45 o 8 5 0 622.59 616.28 53.05 o 9 5 0 5447.22 5622.70 123.03 o 0 6 0 36659.97 36864.31 639.65 o 1 6 0 23496.89 23416.02 238.51 o 2 6 0 16817.99 16748.31 171.75 o 3 6 0 10708.54 10630.89 121.69 o 4 6 0 1928.18 1970.46 29.74 o 5 6 0 700.49 708.51 19.30 o 6 6 0 24.23 15.79 10.95 o 7 6 0 792.38 831.77 27.99 o 8 6 0 662.69 598.15 25.38 o 9 6 0 2312.01 2279.31 52.85 o 1 7 0 169.12 132.87 9.14 o 2 7 0 8526.75 8276.88 87.49 o 3 7 0 8480.29 8274.67 97.46 o 4 7 0 592.86 598.08 15.62 o 5 7 0 765.17 779.27 19.32 o 6 7 0 1747.46 1771.81 31.15 o 7 7 0 1522.90 1659.06 35.64 o 8 7 0 155.26 152.31 17.94 o 9 7 0 343.22 363.42 23.12 o 0 8 0 4778.69 4748.72 91.67 o 1 8 0 12515.37 13090.76 165.77 o 2 8 0 12703.93 12573.99 130.91 o 3 8 0 4472.40 4470.16 55.47 o 4 8 0 8266.17 8216.03 97.54 o 5 8 0 10924.34 11057.05 155.60 o 6 8 0 5939.53 6026.85 98.15 o 7 8 0 3208.49 3354.01 56.53 o 8 8 0 4952.19 5183.67 94.28 o 1 9 0 928.31 903.29 24.65 o 2 9 0 1743.13 1729.60 32.17 o 3 9 0 458.33 449.84 23.06 o 4 9 0 1325.88 1262.46 32.07 o 5 9 0 137.29 153.45 18.25 o 6 9 0 217.46 215.37 19.86 o 7 9 0 1453.65 1590.81 56.29 o 8 9 0 426.83 450.32 36.39 o 0 10 0 3630.49 3404.14 71.86 o 1 10 0 30.65 74.29 13.99 o 2 10 0 427.10 461.07 16.45 o 3 10 0 384.51 375.70 18.38 o 4 10 0 815.45 864.26 28.51 o 5 10 0 5521.90 5266.92 88.64 o 6 10 0 1012.16 923.84 33.20 o 7 10 0 416.60 462.60 34.99 o 1 11 0 1929.26 2002.40 35.95 o 2 11 0 779.63 774.21 22.49 o 3 11 0 2307.81 2148.90 44.78 o 4 11 0 2675.18 2536.81 51.08 o 5 11 0 16.60 21.44 16.90 o 6 11 0 180.16 192.17 27.01 o 7 11 0 28.74 0.68 27.36 o 0 12 0 534.43 616.51 31.16 o 1 12 0 3649.92 3678.61 57.29 o 2 12 0 2674.15 2611.06 45.28 o 3 12 0 163.43 190.27 18.49 o 4 12 0 38.19 36.31 17.03 o 5 12 0 408.11 386.85 24.77 o 6 12 0 762.95 899.71 42.47 o 1 13 0 255.19 238.15 17.94 o 2 13 0 761.03 817.42 29.05 o 3 13 0 476.67 492.73 24.51 o 4 13 0 458.12 403.30 28.15 o 5 13 0 661.76 664.44 29.91 o 0 14 0 2091.20 2101.87 59.98 o 1 14 0 3709.39 3947.46 63.42 o 2 14 0 4927.42 5014.01 76.61 o 3 14 0 1170.17 1175.86 37.51 o 4 14 0 2903.19 2930.66 67.21 o 1 15 0 380.78 398.26 23.24 o 2 15 0 50.67 87.60 19.65 o -10 1 1 6208.07 6263.36 135.44 o -9 1 1 1497.59 1342.95 47.19 o -8 1 1 58.79 45.71 18.01 o -7 1 1 6682.60 6634.36 97.24 o -6 1 1 8724.46 8696.76 200.45 o -5 1 1 70.40 103.94 8.27 o -4 1 1 21352.28 20738.66 229.98 o -3 1 1 69896.18 67400.52 741.23 o -2 1 1 17612.11 18829.41 246.09 o -1 1 1 15445.75 16294.17 243.60 o 0 1 1 30538.93 29942.61 424.38 o 1 1 1 14239.81 14877.20 231.68 o 2 1 1 1494.45 1700.65 37.54 o 3 1 1 21711.41 21347.75 290.26 o 4 1 1 2540.24 2759.55 44.05 o 5 1 1 2198.26 2059.74 36.41 o 6 1 1 6916.10 6879.14 128.27 o 7 1 1 5292.85 5387.42 112.97 o 8 1 1 22.80 35.11 18.59 o 9 1 1 2655.54 2508.42 68.57 o 10 1 1 6866.12 6552.21 141.45 o -10 2 1 351.26 329.34 47.79 o -9 2 1 1030.12 1036.72 42.01 o -8 2 1 0.14 9.44 16.90 o -7 2 1 571.23 568.86 23.82 o -6 2 1 10567.76 10230.39 141.78 o -5 2 1 5934.82 5482.38 71.24 o -4 2 1 4056.74 3712.98 53.09 o -3 2 1 21756.91 21855.25 286.62 o -2 2 1 41789.86 41977.64 530.37 o -1 2 1 829.52 904.56 9.94 o 0 2 1 99.39 179.21 6.84 o 1 2 1 114.50 144.72 5.11 o 2 2 1 8477.59 8517.11 119.36 o 3 2 1 1401.78 1436.30 25.52 o 4 2 1 10214.92 10008.30 140.46 o 5 2 1 5155.44 5130.02 77.24 o 6 2 1 4382.54 4364.06 132.47 o 7 2 1 9090.07 8966.33 177.06 o 8 2 1 3251.58 3299.92 79.79 o 9 2 1 13.78 24.02 20.60 o 10 2 1 1408.13 1406.38 51.99 o -10 3 1 3057.11 3049.64 80.47 o -9 3 1 1237.66 1169.63 44.35 o -8 3 1 301.76 327.15 25.27 o -7 3 1 10372.82 10448.06 167.98 o -6 3 1 6627.73 6570.95 85.46 o -5 3 1 291.92 201.61 18.36 o -4 3 1 417.84 426.92 13.37 o -3 3 1 92.67 175.50 17.32 o -2 3 1 5230.13 4613.31 53.99 o -1 3 1 10989.10 11243.82 101.22 o 0 3 1 9166.91 9549.14 106.90 o 1 3 1 146.17 151.94 4.93 o 2 3 1 3381.08 3681.37 41.05 o 3 3 1 27903.54 26737.05 352.34 o 4 3 1 10797.14 10455.56 325.99 o 5 3 1 4226.34 4240.95 65.74 o 6 3 1 10686.00 10673.43 229.05 o 7 3 1 6678.03 6793.51 138.42 o 8 3 1 433.77 410.79 27.85 o 9 3 1 153.24 133.65 23.67 o 10 3 1 1445.04 1402.60 53.09 o -10 4 1 48.47 40.55 24.91 o -9 4 1 2090.70 2105.17 65.25 o -8 4 1 216.70 275.35 30.23 o -7 4 1 3190.28 3117.90 60.70 o -6 4 1 489.93 539.53 20.67 o -5 4 1 3209.46 3237.17 49.47 o -4 4 1 30758.97 29606.37 582.08 o -3 4 1 934.47 1063.65 23.53 o -2 4 1 185.69 192.90 8.26 o -1 4 1 4271.41 4410.63 52.63 o 0 4 1 2624.17 2695.80 36.15 o 1 4 1 14235.41 14226.69 158.38 o 2 4 1 261.78 304.76 8.60 o 3 4 1 21.22 47.68 6.80 o 4 4 1 4295.37 4200.27 53.04 o 5 4 1 4251.89 4238.82 65.84 o 6 4 1 6864.51 6899.00 103.12 o 7 4 1 186.65 202.09 21.28 o 8 4 1 1919.02 1964.78 56.14 o 9 4 1 2463.71 2551.96 69.26 o -10 5 1 723.46 773.39 57.79 o -9 5 1 547.33 505.16 39.19 o -8 5 1 52.23 66.54 36.36 o -7 5 1 999.33 985.04 36.85 o -6 5 1 3508.29 3523.43 80.39 o -5 5 1 76.77 94.65 9.71 o -4 5 1 775.95 768.35 20.00 o -3 5 1 6972.45 6831.11 89.00 o -2 5 1 2525.90 2765.80 29.24 o -1 5 1 12866.39 14034.43 134.09 o 0 5 1 10816.82 10627.08 140.38 o 1 5 1 3306.04 3715.94 46.01 o 2 5 1 432.70 492.74 9.70 o 3 5 1 2988.33 2888.14 34.99 o 4 5 1 533.81 551.12 13.66 o 5 5 1 21.29 39.17 9.05 o 6 5 1 4952.86 5172.52 69.54 o 7 5 1 2702.06 2776.03 54.15 o 8 5 1 667.63 608.38 25.76 o 9 5 1 1956.34 2114.49 64.34 o -9 6 1 1064.07 1124.89 37.05 o -8 6 1 1554.75 1446.31 48.78 o -7 6 1 3659.25 3744.58 67.55 o -6 6 1 1676.39 1650.38 28.82 o -5 6 1 1307.45 1200.86 22.32 o -4 6 1 13537.50 13479.75 148.54 o -3 6 1 154.26 156.26 8.10 o -2 6 1 88.86 117.63 4.87 o -1 6 1 24331.38 24547.76 275.18 o 0 6 1 505.94 423.23 11.92 o 1 6 1 2042.68 2096.10 27.10 o 2 6 1 9350.81 9098.49 95.36 o 3 6 1 4675.45 4492.12 55.06 o 4 6 1 326.44 323.92 11.22 o 5 6 1 8570.10 8579.82 95.41 o 6 6 1 5395.59 5433.82 71.74 o 7 6 1 74.55 118.81 23.66 o 8 6 1 427.50 462.50 24.19 o 9 6 1 3748.39 3849.11 73.94 o -9 7 1 1981.77 1879.19 47.72 o -8 7 1 758.46 737.21 29.03 o -7 7 1 784.69 876.33 29.04 o -6 7 1 5673.96 5708.51 82.09 o -5 7 1 6259.41 6198.46 70.59 o -4 7 1 9941.56 9898.88 106.46 o -3 7 1 14508.55 14147.22 156.44 o -2 7 1 24768.82 24800.47 236.45 o -1 7 1 20946.96 21325.61 240.28 o 0 7 1 13622.23 13876.94 174.05 o 1 7 1 7560.47 7577.41 87.90 o 2 7 1 4874.46 4963.49 54.48 o 3 7 1 2389.01 2490.27 33.92 o 4 7 1 229.08 251.80 10.81 o 5 7 1 488.68 527.40 16.59 o 6 7 1 1304.85 1364.53 33.92 o 7 7 1 947.20 946.55 28.24 o 8 7 1 2585.60 2520.65 53.69 o 9 7 1 2262.19 2207.51 55.60 o -9 8 1 780.17 826.76 36.78 o -8 8 1 260.91 199.31 19.54 o -7 8 1 5.17 1.17 13.82 o -6 8 1 7165.18 7391.35 103.20 o -5 8 1 5498.77 5542.20 73.28 o -4 8 1 441.26 458.19 12.96 o -3 8 1 9094.82 8744.84 93.74 o -2 8 1 3315.61 3345.63 39.14 o -1 8 1 4826.54 4952.25 67.39 o 0 8 1 158.32 164.86 9.99 o 1 8 1 537.92 604.07 13.98 o 2 8 1 6380.81 6317.82 75.52 o 3 8 1 183.07 191.34 16.65 o 4 8 1 2850.27 2917.50 45.46 o 5 8 1 493.99 483.68 16.08 o 6 8 1 135.82 207.97 18.81 o 7 8 1 7184.71 7680.39 139.90 o 8 8 1 1165.63 1225.55 48.68 o -8 9 1 4031.88 4281.25 101.00 o -7 9 1 2527.19 2722.15 141.01 o -6 9 1 3680.33 3590.45 66.97 o -5 9 1 7282.49 7049.51 111.75 o -4 9 1 315.64 342.52 28.80 o -3 9 1 27.25 49.64 12.48 o -2 9 1 580.87 528.83 20.03 o -1 9 1 70.12 76.99 10.30 o 0 9 1 206.40 211.17 11.81 o 1 9 1 2043.95 2085.94 34.30 o 2 9 1 11014.50 10610.84 137.02 o 3 9 1 6613.72 6524.34 101.24 o 4 9 1 6838.21 6581.10 103.52 o 5 9 1 9235.66 9069.61 139.76 o 6 9 1 1624.24 1620.68 36.62 o 7 9 1 546.23 606.12 35.81 o 8 9 1 1016.19 1072.00 49.82 o -8 10 1 108.83 186.69 33.03 o -7 10 1 212.14 230.27 30.00 o -6 10 1 259.84 287.05 22.38 o -5 10 1 73.93 64.52 16.91 o -4 10 1 596.17 614.30 24.06 o -3 10 1 779.62 773.52 25.28 o -2 10 1 1688.87 1620.32 30.76 o -1 10 1 209.93 208.96 14.76 o 0 10 1 5062.69 5097.54 71.30 o 1 10 1 8000.68 7927.24 105.44 o 2 10 1 1810.53 1770.10 32.40 o 3 10 1 1262.51 1240.00 31.71 o 4 10 1 4510.40 4370.65 95.30 o 5 10 1 3.73 11.40 16.36 o 6 10 1 69.26 69.64 16.84 o 7 10 1 131.29 190.01 30.05 o -7 11 1 132.13 186.48 36.10 o -6 11 1 15.94 29.76 22.02 o -5 11 1 1123.28 1072.44 33.99 o -4 11 1 16.60 65.77 16.37 o -3 11 1 39.60 32.64 14.86 o -2 11 1 3406.13 3218.23 50.42 o -1 11 1 1328.35 1370.29 29.23 o 0 11 1 125.16 109.92 13.22 o 1 11 1 1085.98 1103.79 26.36 o 2 11 1 2621.30 2568.96 43.16 o 3 11 1 29.29 43.25 15.23 o 4 11 1 437.42 398.21 21.82 o 5 11 1 2217.76 2171.39 66.27 o 6 11 1 277.50 253.23 23.84 o 7 11 1 237.00 238.70 32.45 o -6 12 1 413.62 405.16 26.32 o -5 12 1 741.29 715.69 29.92 o -4 12 1 1312.17 1369.87 37.99 o -3 12 1 503.04 491.66 23.47 o -2 12 1 675.02 666.23 22.44 o -1 12 1 329.37 393.50 18.42 o 0 12 1 100.81 113.53 14.05 o 1 12 1 0.11 1.54 12.57 o 2 12 1 555.08 593.24 21.45 o 3 12 1 295.07 294.51 19.99 o 4 12 1 199.28 186.67 19.70 o 5 12 1 712.18 775.97 32.62 o 6 12 1 844.79 887.24 37.28 o -5 13 1 2382.00 2344.95 54.01 o -4 13 1 1354.65 1306.82 38.16 o -3 13 1 1312.14 1211.54 35.93 o -2 13 1 9439.93 9259.12 125.95 o -1 13 1 6109.36 6184.12 88.53 o 0 13 1 569.05 594.50 45.57 o 1 13 1 3316.85 3303.05 54.39 o 2 13 1 1754.93 1736.73 36.91 o 3 13 1 108.79 159.16 24.01 o 4 13 1 6.03 14.45 19.01 o 5 13 1 1126.71 1089.84 37.94 o -4 14 1 502.17 479.66 27.70 o -3 14 1 1.61 5.03 18.95 o -2 14 1 119.50 124.56 18.42 o -1 14 1 738.58 878.37 28.68 o 0 14 1 1431.72 1560.37 35.59 o 1 14 1 3275.32 3254.65 72.39 o 2 14 1 2039.10 2212.27 44.01 o 3 14 1 1148.28 1287.99 39.64 o 4 14 1 569.11 526.54 29.07 o -2 15 1 1069.96 1138.01 33.25 o -1 15 1 508.50 518.15 24.52 o 0 15 1 19.63 33.00 18.26 o 1 15 1 2225.68 2290.05 45.96 o 2 15 1 4428.57 4652.88 77.65 o -10 0 2 3574.65 3500.50 122.16 o -9 0 2 59.65 99.50 31.42 o -8 0 2 1281.67 1302.43 106.66 o -7 0 2 12091.53 12475.63 243.51 o -6 0 2 6119.89 5717.36 118.52 o -5 0 2 54.62 159.58 14.09 o -4 0 2 23568.34 23288.59 629.25 o -3 0 2 39181.85 39583.47 727.81 o -2 0 2 87.19 117.73 6.19 o -1 0 2 9629.22 10900.35 298.51 o 0 0 2 33860.32 30307.53 879.14 o 1 0 2 26065.77 24446.37 708.05 o 2 0 2 18551.51 18175.04 530.68 o 3 0 2 891.72 989.47 28.79 o 4 0 2 5196.49 4731.65 100.08 o 5 0 2 1280.41 1117.50 35.60 o 6 0 2 7007.56 7137.40 149.76 o 7 0 2 5381.04 5230.57 157.49 o 8 0 2 28.75 43.26 28.22 o 9 0 2 3489.50 3234.34 114.85 o -10 1 2 145.25 180.17 25.70 o -9 1 2 1070.91 1120.78 43.05 o -8 1 2 1667.65 1711.32 36.64 o -7 1 2 3761.07 3700.94 59.84 o -6 1 2 10859.96 10312.36 142.95 o -5 1 2 11689.17 11595.19 157.68 o -4 1 2 933.70 860.20 25.37 o -3 1 2 4120.97 4471.64 61.94 o -2 1 2 2700.48 2865.82 36.35 o -1 1 2 244.16 249.67 6.76 o 0 1 2 680.74 824.93 11.22 o 1 1 2 1531.88 1642.60 46.89 o 2 1 2 827.14 838.77 39.35 o 3 1 2 1852.22 1785.27 36.09 o 4 1 2 10180.45 9969.42 141.03 o 5 1 2 4156.67 4121.63 64.60 o 6 1 2 1819.91 1735.04 34.83 o 7 1 2 3741.04 3572.01 82.30 o 8 1 2 308.42 320.42 25.45 o 9 1 2 14.26 19.20 21.51 o -10 2 2 6268.22 6484.22 139.84 o -9 2 2 1643.43 1541.07 67.88 o -8 2 2 189.64 206.11 16.09 o -7 2 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