#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/99/2229945.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_2229945_Fobs loop_ _publ_author_name 'Song, Xian-Wang' 'Xue, Rui-Ting' 'Chen, Shou-Gang' 'Yin, Yan-Sheng' _publ_section_title ; Bis(4-acetylanilinium) hexachloridostannate(IV) ; _journal_coeditor_code CI5184 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m653 _journal_volume 67 _journal_year 2011 _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 93.991 _cell_angle_gamma 90.000 _cell_length_a 7.2540 _cell_length_b 12.6481 _cell_length_c 24.4378 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file ci5184Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100212g in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 443.88 _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 0 242.04 160.52 33.70 o 2 0 0 197026.16 184949.44 10434.20 o 3 0 0 884.98 817.41 76.65 o 4 0 0 118828.71 130074.00 7355.06 o 5 0 0 1660.81 1934.95 160.71 o 6 0 0 9368.44 8093.77 363.66 o 7 0 0 1258.08 1335.82 167.19 o 1 1 0 30332.34 32962.46 3179.12 o 2 1 0 562.02 466.46 27.82 o 3 1 0 11012.20 11072.47 374.10 o 4 1 0 1452.15 1505.22 74.53 o 5 1 0 7582.96 7280.86 295.23 o 6 1 0 1506.90 1252.59 108.68 o 7 1 0 793.94 839.60 81.16 o 0 2 0 26598.43 26408.77 1567.25 o 1 2 0 5.63 13.20 9.28 o 2 2 0 1782.23 1687.13 345.02 o 3 2 0 64.99 6.88 19.54 o 4 2 0 9756.87 9820.17 341.08 o 5 2 0 884.16 843.29 83.22 o 6 2 0 28.66 5.96 46.59 o 7 2 0 442.99 450.23 79.83 o 1 3 0 0.87 -18.34 12.23 o 2 3 0 1924.15 1739.98 91.82 o 3 3 0 19.03 8.60 16.20 o 4 3 0 2879.72 2504.16 162.97 o 5 3 0 500.51 469.70 116.27 o 6 3 0 728.09 610.36 82.46 o 7 3 0 107.51 327.14 104.14 o 8 3 0 29.97 147.93 114.60 o 0 4 0 5829.35 6379.53 380.29 o 1 4 0 3309.61 2976.76 95.92 o 2 4 0 2352.57 2379.36 81.47 o 3 4 0 166.79 157.43 72.76 o 4 4 0 65.30 90.70 36.56 o 5 4 0 880.24 938.86 91.98 o 6 4 0 2086.09 1837.14 232.54 o 7 4 0 190.34 283.66 72.17 o 8 4 0 98.63 143.13 78.89 o 1 5 0 12152.14 12408.83 392.91 o 2 5 0 1113.37 893.82 54.62 o 3 5 0 16192.28 16693.03 639.54 o 4 5 0 186.92 183.74 73.41 o 5 5 0 1517.16 1421.88 102.82 o 6 5 0 879.50 992.06 105.88 o 7 5 0 1264.34 1431.83 134.90 o 8 5 0 628.42 590.24 137.75 o 0 6 0 8003.16 8907.76 597.46 o 1 6 0 72.24 92.45 21.40 o 2 6 0 47083.70 50779.11 1658.67 o 3 6 0 622.58 661.93 58.82 o 4 6 0 3111.68 3369.70 179.86 o 5 6 0 1274.62 1337.57 103.83 o 6 6 0 5276.26 4808.05 253.70 o 7 6 0 779.04 796.38 108.19 o 1 7 0 21917.74 24228.04 805.95 o 2 7 0 937.42 828.83 66.98 o 3 7 0 4730.66 4292.34 261.19 o 4 7 0 1276.96 1140.95 78.36 o 5 7 0 3677.30 3687.07 205.60 o 6 7 0 1341.06 1686.93 161.26 o 7 7 0 322.68 228.99 83.99 o 0 8 0 4029.05 4088.31 198.75 o 1 8 0 28.43 54.93 27.85 o 2 8 0 3871.64 3919.37 163.73 o 3 8 0 0.71 -35.36 38.93 o 4 8 0 671.05 663.65 71.34 o 5 8 0 198.34 381.13 82.66 o 6 8 0 1234.07 1557.11 135.45 o 7 8 0 3.64 -75.06 63.28 o 1 9 0 192.68 193.78 45.65 o 2 9 0 234.18 217.10 46.27 o 3 9 0 1.51 -4.11 36.45 o 4 9 0 807.18 824.92 81.85 o 5 9 0 9.07 137.89 114.51 o 6 9 0 405.47 313.28 88.40 o 0 10 0 4856.02 4490.52 224.19 o 1 10 0 755.03 723.84 88.00 o 2 10 0 2615.99 2868.09 137.95 o 3 10 0 2005.42 1623.00 101.08 o 4 10 0 1435.31 1474.40 106.99 o 5 10 0 528.82 758.84 107.12 o 6 10 0 314.61 249.14 108.77 o 1 11 0 234.35 212.89 52.22 o 2 11 0 20.76 -33.74 39.08 o 3 11 0 139.70 212.36 55.45 o 4 11 0 457.23 418.83 73.99 o 5 11 0 603.81 552.63 87.72 o 0 12 0 7140.24 7427.45 509.89 o 1 12 0 51.73 -32.13 46.37 o 2 12 0 5636.16 5811.75 242.33 o 3 12 0 158.40 208.57 59.84 o 4 12 0 4530.60 4150.71 198.45 o 5 12 0 236.94 180.71 67.67 o 1 13 0 1197.10 1207.40 132.81 o 2 13 0 305.72 263.34 62.77 o 3 13 0 1831.74 2087.92 180.41 o 4 13 0 978.05 1163.52 113.88 o 0 14 0 639.86 773.72 171.26 o 1 14 0 12.97 41.47 75.15 o 2 14 0 384.15 372.02 91.62 o 3 14 0 38.88 107.93 78.90 o -8 1 1 80.10 -10.18 95.53 o -7 1 1 417.78 600.42 124.23 o -6 1 1 1.91 5.14 43.77 o -5 1 1 2275.96 2078.08 122.97 o -4 1 1 450.91 516.71 47.28 o -3 1 1 2666.94 2466.05 137.48 o -2 1 1 3862.61 3987.21 451.11 o -1 1 1 3516.59 3567.45 122.77 o 0 1 1 7982.58 8329.23 235.00 o 1 1 1 2017.07 2193.97 79.28 o 2 1 1 4875.21 4956.16 180.54 o 3 1 1 2.02 -3.76 16.51 o 4 1 1 3710.32 3445.47 135.52 o 5 1 1 1002.74 992.51 65.81 o 6 1 1 334.13 244.45 59.19 o 7 1 1 53.39 86.83 46.06 o -8 2 1 2296.78 1882.55 197.18 o -7 2 1 125.75 130.10 63.42 o -6 2 1 2719.72 2692.22 155.42 o -5 2 1 251.51 218.21 40.97 o -4 2 1 24580.04 25085.35 831.05 o -3 2 1 4611.51 4496.88 163.91 o -2 2 1 9798.97 10794.72 394.51 o -1 2 1 29162.35 31142.32 1004.71 o 0 2 1 32390.45 34441.12 2598.60 o 1 2 1 30481.37 30593.44 858.27 o 2 2 1 11969.37 11823.19 393.15 o 3 2 1 29597.82 29090.64 953.47 o 4 2 1 0.14 35.08 25.90 o 5 2 1 7471.56 7358.44 387.09 o 6 2 1 229.45 212.02 59.93 o 7 2 1 3880.74 3941.81 287.62 o -8 3 1 1.18 -60.54 90.91 o -7 3 1 4226.29 4312.91 375.29 o -6 3 1 97.80 116.25 56.37 o -5 3 1 2747.71 3168.32 169.60 o -4 3 1 1104.11 1070.02 61.21 o -3 3 1 10927.88 11417.71 505.69 o -2 3 1 4062.03 3502.51 131.51 o -1 3 1 2158.79 1886.28 62.97 o 0 3 1 1116.78 1164.56 47.73 o 1 3 1 138.06 152.93 12.96 o 2 3 1 4077.14 4094.62 185.40 o 3 3 1 283.22 307.86 42.52 o 4 3 1 5001.95 5051.06 347.98 o 5 3 1 115.62 57.13 100.81 o 6 3 1 1072.29 1139.15 107.57 o 7 3 1 146.97 113.64 77.39 o 8 3 1 1113.30 1447.46 199.03 o -8 4 1 1356.96 1346.80 134.94 o -7 4 1 0.44 109.34 107.11 o -6 4 1 2241.51 2140.99 154.60 o -5 4 1 430.11 468.49 67.72 o -4 4 1 1142.71 1315.45 101.64 o -3 4 1 1660.35 1994.37 193.11 o -2 4 1 5828.68 5338.68 193.21 o -1 4 1 5999.81 5650.29 218.09 o 0 4 1 1086.04 1097.28 53.63 o 1 4 1 205.94 217.23 41.44 o 2 4 1 20.77 13.58 13.27 o 3 4 1 12440.93 11819.27 403.56 o 4 4 1 770.17 729.26 79.77 o 5 4 1 1011.04 960.71 65.36 o 6 4 1 144.50 89.70 83.50 o 7 4 1 2016.50 2069.57 144.17 o 8 4 1 21.40 89.61 98.31 o -8 5 1 7.49 41.96 73.64 o -7 5 1 1392.47 1530.32 131.42 o -6 5 1 47.00 180.12 62.07 o -5 5 1 1183.10 1181.15 93.29 o -4 5 1 828.68 751.51 168.76 o -3 5 1 14731.28 14131.12 465.44 o -2 5 1 988.83 1026.80 59.77 o -1 5 1 2600.82 2932.92 98.00 o 0 5 1 2333.08 2144.65 75.67 o 1 5 1 17669.21 17320.43 691.17 o 2 5 1 2124.62 2063.91 103.40 o 3 5 1 22.74 72.66 26.94 o 4 5 1 244.74 240.75 53.42 o 5 5 1 9.42 -21.06 40.21 o 6 5 1 264.78 379.21 70.48 o 7 5 1 26.58 6.75 55.14 o 8 5 1 266.32 492.11 153.30 o -7 6 1 145.78 120.82 69.35 o -6 6 1 0.22 250.31 67.16 o -5 6 1 219.63 223.46 59.78 o -4 6 1 1717.58 1574.88 107.34 o -3 6 1 10554.14 11137.09 391.61 o -2 6 1 1275.55 1443.48 60.37 o -1 6 1 1.99 19.36 17.14 o 0 6 1 3698.68 4145.73 134.46 o 1 6 1 8414.88 8683.52 260.17 o 2 6 1 2176.30 2558.57 111.74 o 3 6 1 296.92 347.62 46.58 o 4 6 1 36.94 29.30 36.91 o 5 6 1 396.32 495.93 75.58 o 6 6 1 33.87 270.41 70.93 o 7 6 1 79.79 115.85 67.09 o -7 7 1 274.87 268.38 158.39 o -6 7 1 55.85 245.55 74.01 o -5 7 1 2043.75 2092.24 141.47 o -4 7 1 1405.56 1322.45 83.58 o -3 7 1 537.26 536.17 67.16 o -2 7 1 7117.46 7466.39 273.85 o -1 7 1 5753.78 5599.29 179.48 o 0 7 1 5763.60 5767.91 201.25 o 1 7 1 44.43 24.50 22.35 o 2 7 1 18163.78 18485.21 769.71 o 3 7 1 321.13 290.03 67.97 o 4 7 1 2819.11 2711.25 128.29 o 5 7 1 13.44 198.35 64.15 o 6 7 1 3706.51 3847.81 219.81 o 7 7 1 206.25 236.39 85.09 o -7 8 1 2.67 2.32 68.83 o -6 8 1 4417.23 4732.73 259.06 o -5 8 1 267.56 434.11 97.76 o -4 8 1 3064.65 2825.75 193.29 o -3 8 1 1698.07 1450.42 86.87 o -2 8 1 10931.18 10719.61 381.96 o -1 8 1 6881.37 7090.22 224.19 o 0 8 1 8858.09 9425.54 288.24 o 1 8 1 23402.75 22987.51 664.89 o 2 8 1 5367.99 4913.37 195.76 o 3 8 1 5160.15 4839.51 249.79 o 4 8 1 1173.20 1199.56 88.26 o 5 8 1 10924.35 11440.71 516.15 o 6 8 1 109.87 289.46 82.13 o 7 8 1 834.83 633.42 107.96 o -6 9 1 4.60 -37.64 65.59 o -5 9 1 5557.09 5194.74 274.00 o -4 9 1 13.30 -22.58 38.83 o -3 9 1 1835.04 1838.51 102.58 o -2 9 1 357.41 346.78 75.28 o -1 9 1 2160.09 2378.69 114.37 o 0 9 1 2300.94 2118.96 87.99 o 1 9 1 2269.62 2347.58 130.16 o 2 9 1 3122.31 3407.43 247.61 o 3 9 1 1.77 -49.75 33.17 o 4 9 1 1457.02 1250.00 96.30 o 5 9 1 1.47 21.68 60.52 o 6 9 1 1787.27 1966.99 156.53 o -6 10 1 1155.10 1522.26 151.34 o -5 10 1 356.88 440.58 87.00 o -4 10 1 1225.40 1087.90 97.78 o -3 10 1 3733.14 3469.93 162.13 o -2 10 1 1787.23 1916.48 105.97 o -1 10 1 2358.61 2147.19 111.07 o 0 10 1 934.14 847.76 79.82 o 1 10 1 9165.53 9829.86 358.66 o 2 10 1 805.88 1004.71 84.60 o 3 10 1 1599.95 1578.64 98.74 o 4 10 1 381.43 244.51 79.79 o 5 10 1 3939.29 3538.35 212.42 o 6 10 1 197.77 144.21 77.09 o -5 11 1 629.60 572.28 98.62 o -4 11 1 35.93 26.10 48.52 o -3 11 1 1.73 3.00 41.37 o -2 11 1 8.89 6.56 43.91 o -1 11 1 1564.57 1466.81 100.92 o 0 11 1 0.86 7.02 50.35 o 1 11 1 771.59 657.00 72.47 o 2 11 1 96.13 66.08 58.17 o 3 11 1 366.30 186.01 57.37 o 4 11 1 212.44 242.52 64.70 o 5 11 1 80.70 29.74 57.47 o -5 12 1 1080.20 1132.55 118.69 o -4 12 1 448.74 479.29 76.07 o -3 12 1 4.99 88.14 52.33 o -2 12 1 99.66 104.78 61.35 o -1 12 1 1815.06 1744.97 107.14 o 0 12 1 327.09 428.07 110.44 o 1 12 1 9.07 -63.02 42.01 o 2 12 1 1.99 50.07 50.80 o 3 12 1 204.67 205.70 58.98 o 4 12 1 33.73 63.41 53.97 o 5 12 1 7.05 40.36 60.45 o -4 13 1 1252.57 1409.60 131.90 o -3 13 1 486.39 585.11 83.20 o -2 13 1 1000.99 910.73 107.74 o -1 13 1 51.21 -20.72 68.97 o 0 13 1 1343.52 1401.59 171.44 o 1 13 1 285.98 233.63 104.33 o 2 13 1 716.00 918.77 97.22 o 3 13 1 25.78 34.76 54.57 o 4 13 1 730.56 776.20 142.29 o -3 14 1 768.58 797.87 96.02 o -2 14 1 1609.04 1595.57 183.02 o -1 14 1 2242.82 2107.60 163.21 o 0 14 1 1819.13 2185.42 165.35 o 1 14 1 2284.28 2100.84 327.06 o 2 14 1 309.03 319.52 91.19 o 3 14 1 4196.15 4243.78 205.73 o 0 15 1 3051.44 3872.70 243.09 o -8 0 2 872.10 1210.66 180.15 o -7 0 2 248.11 208.66 96.28 o -6 0 2 597.95 549.51 89.61 o -4 0 2 3247.83 3037.30 215.69 o -3 0 2 3202.45 2667.01 179.22 o -1 0 2 32548.24 30729.40 1743.32 o 0 0 2 4038.12 4617.14 277.53 o 1 0 2 34706.38 37311.38 1211.05 o 2 0 2 4360.43 5081.30 309.75 o 3 0 2 16248.68 16163.51 941.09 o 4 0 2 12151.56 11443.06 685.96 o 5 0 2 4882.20 4534.57 213.63 o 6 0 2 7935.84 7546.81 342.09 o 8 0 2 1387.38 1358.41 164.59 o -8 1 2 1582.57 1917.21 162.07 o -7 1 2 727.36 505.26 124.42 o -6 1 2 539.73 604.87 106.09 o -5 1 2 852.50 943.24 62.64 o -4 1 2 22433.78 20915.34 698.08 o -3 1 2 108.41 148.16 49.99 o -2 1 2 4135.77 4854.43 210.50 o -1 1 2 192.14 204.64 30.36 o 0 1 2 25222.70 23106.54 580.94 o 1 1 2 1357.10 1377.81 39.70 o 2 1 2 11424.96 14326.11 473.57 o 3 1 2 5399.49 4999.98 178.66 o 4 1 2 763.08 770.45 51.06 o 5 1 2 1500.18 1577.61 80.20 o 6 1 2 67.59 42.06 49.55 o 8 1 2 2.77 -52.03 87.94 o -8 2 2 8.00 42.03 102.39 o -7 2 2 125.04 215.32 93.13 o -6 2 2 2.65 2.93 86.74 o -5 2 2 2868.69 2886.40 126.03 o -4 2 2 3381.14 3264.45 132.62 o -3 2 2 3584.23 4066.30 151.15 o -2 2 2 17154.38 17489.01 683.44 o -1 2 2 13564.28 13047.97 372.03 o 0 2 2 616.83 631.40 35.78 o 1 2 2 8695.72 8760.02 224.74 o 2 2 2 27856.57 28372.91 803.37 o 3 2 2 5444.84 5189.96 161.03 o 4 2 2 482.72 421.73 40.48 o 5 2 2 3373.57 3199.16 133.42 o 6 2 2 1736.28 1542.15 110.24 o 7 2 2 263.16 365.20 62.20 o -8 3 2 370.89 249.05 72.32 o -7 3 2 106.27 315.09 75.45 o -6 3 2 81.13 70.47 64.15 o -5 3 2 229.23 196.80 50.13 o -4 3 2 1788.35 1871.45 86.44 o -3 3 2 8.16 20.91 18.58 o -2 3 2 1189.64 1071.26 43.16 o -1 3 2 431.84 362.43 56.42 o 0 3 2 803.48 990.92 33.12 o 1 3 2 10.35 -2.31 8.14 o 2 3 2 4658.73 4748.38 146.29 o 3 3 2 1110.35 1119.92 46.13 o 4 3 2 1630.67 1454.18 60.91 o 5 3 2 364.95 393.79 51.98 o 6 3 2 919.92 709.48 74.19 o 7 3 2 162.18 88.08 63.72 o -8 4 2 476.65 432.17 83.44 o -7 4 2 2066.17 2467.13 161.54 o -6 4 2 335.35 356.08 69.86 o -5 4 2 963.51 1065.36 92.43 o -4 4 2 0.96 9.34 55.45 o -3 4 2 9559.93 9584.69 328.66 o -2 4 2 152.38 209.48 19.41 o -1 4 2 8204.06 7691.78 227.88 o 0 4 2 8805.79 9037.84 284.75 o 1 4 2 487.97 580.72 39.39 o 2 4 2 304.40 337.88 25.38 o 3 4 2 4639.14 4686.20 240.49 o 4 4 2 4414.78 3988.11 157.30 o 5 4 2 102.88 79.54 34.34 o 6 4 2 0.70 -2.68 47.20 o 7 4 2 321.96 466.00 195.24 o 8 4 2 722.32 769.83 165.89 o -8 5 2 363.33 476.01 134.04 o -7 5 2 360.74 451.49 86.65 o -6 5 2 5904.81 5314.73 271.30 o -5 5 2 422.44 340.06 65.94 o -4 5 2 3224.55 3243.19 288.09 o -3 5 2 551.76 579.95 53.31 o -2 5 2 46945.25 47542.28 1402.71 o -1 5 2 1297.24 1342.89 79.65 o 0 5 2 3277.14 3009.58 88.48 o 1 5 2 1776.23 1454.63 56.44 o 2 5 2 22473.38 23336.41 1157.10 o 3 5 2 1110.61 1060.19 50.31 o 4 5 2 2388.12 2459.99 108.32 o 5 5 2 1026.44 1073.38 93.75 o 6 5 2 1649.55 1527.39 152.47 o 7 5 2 639.14 598.28 96.38 o 8 5 2 19.99 84.80 126.64 o -7 6 2 1993.33 1555.70 127.72 o -6 6 2 1972.30 2011.15 139.63 o -5 6 2 3231.62 3337.98 186.08 o -4 6 2 612.24 734.79 80.93 o -3 6 2 12707.78 12810.80 600.88 o -2 6 2 235.34 346.16 36.82 o -1 6 2 9722.30 11571.09 342.31 o 0 6 2 67.95 48.56 15.70 o 1 6 2 15515.37 15162.35 512.58 o 2 6 2 6458.25 6050.97 464.95 o 3 6 2 5008.81 4851.01 230.51 o 4 6 2 3075.20 3048.59 187.18 o 5 6 2 3453.77 3432.43 188.81 o 6 6 2 3015.20 3016.17 181.04 o 7 6 2 635.60 677.79 101.86 o -7 7 2 185.63 120.82 119.79 o -6 7 2 2895.44 2775.00 175.03 o -5 7 2 146.35 176.19 65.69 o -4 7 2 1356.16 1285.84 82.80 o -3 7 2 1121.63 1227.28 79.56 o -2 7 2 16932.92 17357.16 506.73 o -1 7 2 728.27 629.21 42.87 o 0 7 2 11590.26 12292.13 324.79 o 1 7 2 897.59 933.24 51.04 o 2 7 2 21996.72 22257.91 2050.20 o 3 7 2 1181.87 966.99 68.36 o 4 7 2 2038.93 1897.39 100.80 o 5 7 2 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