#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/52/2215206.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_2215206_Fobs loop_ _publ_author_name 'Feng, Wen-Jie' 'Ma, Xin-J\"u' 'Zhang, Feng' 'Yuan, Yi-Chao' 'Jin, Zhi-Min' _publ_section_title ; Bis(4-methylpyridinium) pentachloridoantimonate(III) ; _journal_coeditor_code LH2475 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2375 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.639 _cell_angle_beta 110.180 _cell_angle_gamma 98.242 _cell_length_a 8.9815 _cell_length_b 10.4501 _cell_length_c 10.7488 _exptl_crystal_F_000 476.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file lh2475Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Y4m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 278.35 _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 _refln_F_squared_sigma _refln_observed_status 2 0 0 4398.31 4916.63 93.87 o 3 0 0 2834.88 2991.93 59.80 o 4 0 0 67.82 71.66 4.81 o 5 0 0 998.10 959.61 24.76 o 7 0 0 4054.83 4151.13 57.34 o 8 0 0 851.57 914.84 29.20 o 9 0 0 109.56 108.41 9.86 o -9 1 0 48.71 45.02 6.63 o -8 1 0 11.74 14.05 4.20 o -7 1 0 967.98 993.08 18.27 o -6 1 0 243.43 226.78 9.82 o -5 1 0 91.77 95.34 3.98 o -4 1 0 5037.45 5432.39 76.83 o -3 1 0 77.86 85.65 2.90 o -2 1 0 67.92 68.61 2.09 o -1 1 0 1169.21 1227.96 26.22 o 0 1 0 7650.61 6927.06 68.77 o 1 1 0 4683.37 4811.80 66.94 o 2 1 0 3725.95 3551.19 69.96 o 3 1 0 12080.38 12284.13 231.78 o 4 1 0 4165.31 4111.05 83.16 o 5 1 0 7.96 28.90 4.02 o 6 1 0 35.10 34.18 3.18 o 7 1 0 912.83 916.64 18.26 o 8 1 0 464.95 460.35 12.52 o -9 2 0 115.22 114.49 9.31 o -8 2 0 204.93 200.51 11.25 o -7 2 0 5.80 5.05 2.86 o -6 2 0 22.18 29.47 2.56 o -5 2 0 57.43 71.62 3.24 o -4 2 0 1550.89 1554.63 24.06 o -3 2 0 9798.56 11074.96 152.25 o -2 2 0 303.98 257.26 4.74 o -1 2 0 4714.07 4782.20 66.85 o 0 2 0 1078.27 1089.21 11.29 o 1 2 0 449.84 426.58 8.17 o 2 2 0 1072.31 970.87 23.18 o 3 2 0 5486.27 5311.45 105.00 o 4 2 0 6778.20 6978.70 137.43 o 6 2 0 1180.68 1124.84 26.89 o 7 2 0 640.85 593.11 20.53 o 8 2 0 10.76 17.43 3.74 o -9 3 0 132.03 140.47 9.98 o -8 3 0 630.52 586.94 20.74 o -7 3 0 494.18 497.75 17.70 o -6 3 0 119.46 135.11 7.60 o -5 3 0 16.15 17.80 1.66 o -4 3 0 320.38 311.95 6.44 o -3 3 0 5001.82 5454.11 112.91 o -2 3 0 46.25 70.62 2.09 o -1 3 0 2408.56 2526.13 30.07 o 0 3 0 3434.49 3376.09 36.49 o 1 3 0 27.55 17.76 1.62 o 2 3 0 551.86 525.19 15.33 o 4 3 0 1557.74 1508.59 24.11 o 5 3 0 275.91 239.29 7.75 o 6 3 0 167.47 162.78 6.72 o 7 3 0 560.58 541.38 13.91 o 8 3 0 147.52 161.37 9.79 o 9 3 0 4.55 15.93 3.69 o -8 4 0 551.10 541.68 20.01 o -7 4 0 3969.32 4080.58 91.07 o -6 4 0 4281.88 4342.23 94.66 o -5 4 0 1511.77 1471.66 36.14 o -4 4 0 3772.47 4144.70 88.88 o -3 4 0 161.23 156.10 7.18 o -2 4 0 13.42 15.65 1.62 o -1 4 0 310.78 318.28 6.41 o 0 4 0 7357.85 7358.33 68.88 o 1 4 0 5030.61 4967.65 54.63 o 2 4 0 150.70 139.35 4.12 o 3 4 0 1128.49 1037.06 24.33 o 4 4 0 552.75 453.56 25.76 o 5 4 0 38.37 32.71 5.81 o 6 4 0 20.21 24.68 6.63 o 7 4 0 725.16 731.64 20.41 o 8 4 0 181.64 213.11 12.47 o -8 5 0 0.06 5.60 2.74 o -7 5 0 1381.92 1395.37 37.60 o -6 5 0 3114.30 2790.08 64.79 o -5 5 0 1604.90 1622.90 40.27 o -4 5 0 5240.90 5504.36 116.74 o -3 5 0 5771.05 5831.43 67.86 o -2 5 0 844.70 903.13 12.96 o -1 5 0 1.42 10.81 6.57 o 0 5 0 3380.46 3447.47 34.28 o 1 5 0 2844.27 2869.00 33.85 o 2 5 0 590.75 586.16 10.30 o 3 5 0 3863.17 3589.77 43.41 o 4 5 0 1577.44 1521.41 25.76 o 5 5 0 26.49 29.29 3.57 o 6 5 0 0.33 2.77 2.43 o 7 5 0 59.39 63.91 5.47 o 8 5 0 19.15 26.96 4.36 o -9 6 0 170.27 169.55 14.05 o -8 6 0 526.00 521.41 17.98 o -7 6 0 252.74 234.46 12.29 o -6 6 0 34.51 30.94 6.39 o -5 6 0 1.28 0.63 1.39 o -4 6 0 1799.34 1802.58 31.74 o -3 6 0 7168.37 7329.12 84.99 o -2 6 0 4755.19 4952.73 58.77 o -1 6 0 2509.26 2475.94 31.52 o 0 6 0 4135.24 4152.82 50.19 o 1 6 0 727.55 688.31 11.47 o 2 6 0 46.83 47.35 2.98 o 3 6 0 480.19 438.68 9.29 o 4 6 0 1850.55 1747.31 29.00 o 5 6 0 998.85 882.01 18.65 o 6 6 0 388.74 381.80 15.03 o 7 6 0 356.94 345.30 11.73 o -9 7 0 31.14 35.83 8.40 o -8 7 0 100.61 105.18 6.87 o -7 7 0 546.54 520.98 15.20 o -6 7 0 153.45 148.77 8.09 o -5 7 0 0.38 6.13 6.69 o -4 7 0 3.30 2.53 1.74 o -3 7 0 1593.16 1669.80 48.91 o -2 7 0 577.13 536.36 9.88 o -1 7 0 2632.11 2742.91 35.19 o 0 7 0 2609.87 2534.64 46.66 o 1 7 0 1954.09 1949.73 33.95 o 2 7 0 89.43 79.59 4.00 o 3 7 0 20.74 19.59 2.56 o 4 7 0 274.95 248.66 8.81 o 5 7 0 481.02 415.28 12.21 o 6 7 0 316.43 317.51 10.99 o -8 8 0 15.82 21.23 6.69 o -7 8 0 180.32 198.58 13.29 o -6 8 0 221.75 212.84 9.11 o -5 8 0 320.66 320.79 12.47 o -4 8 0 53.59 55.75 4.64 o -3 8 0 163.35 169.82 7.28 o -2 8 0 80.91 85.39 4.97 o -1 8 0 12.86 13.44 2.51 o 0 8 0 161.17 140.58 6.62 o 1 8 0 921.80 921.32 22.81 o 2 8 0 71.90 71.14 5.38 o 3 8 0 295.01 273.52 10.36 o 4 8 0 256.35 248.27 14.30 o 5 8 0 25.77 29.75 6.75 o 6 8 0 7.81 16.43 6.14 o -8 9 0 40.30 35.35 7.97 o -7 9 0 36.21 42.74 7.76 o -6 9 0 601.93 591.78 17.11 o -5 9 0 54.92 59.08 5.35 o -4 9 0 532.02 565.90 21.75 o -3 9 0 1003.17 1082.54 23.16 o -2 9 0 268.26 269.44 14.66 o -1 9 0 3.98 3.41 2.86 o 0 9 0 40.24 32.11 4.04 o 1 9 0 211.80 206.79 8.81 o 2 9 0 154.27 150.09 7.74 o 3 9 0 161.09 137.07 7.73 o 4 9 0 311.96 296.51 16.30 o 5 9 0 78.12 79.15 9.86 o -7 10 0 352.10 376.72 14.03 o -6 10 0 77.00 88.32 7.18 o -5 10 0 52.51 42.31 5.18 o -4 10 0 87.71 89.79 9.49 o -3 10 0 432.48 446.41 20.68 o -2 10 0 289.03 329.18 17.28 o -1 10 0 154.25 148.74 11.32 o 0 10 0 272.53 313.76 11.17 o 1 10 0 116.59 131.77 7.68 o 2 10 0 22.18 26.69 4.43 o 3 10 0 25.45 21.42 4.32 o 4 10 0 17.65 26.40 7.18 o -6 11 0 420.67 484.30 16.34 o -5 11 0 449.07 469.04 22.51 o -4 11 0 108.12 101.23 10.34 o -3 11 0 23.18 21.05 5.96 o -2 11 0 117.93 122.10 11.01 o -1 11 0 366.58 402.24 20.20 o 0 11 0 547.60 582.92 25.25 o 1 11 0 611.43 641.96 17.99 o 2 11 0 135.07 159.55 8.97 o -4 12 0 104.47 112.00 11.07 o -3 12 0 153.79 182.99 13.75 o -2 12 0 44.69 59.07 8.33 o -1 12 0 2.67 7.67 4.14 o 0 12 0 53.09 58.46 9.00 o 0 -12 1 277.19 309.71 18.37 o 1 -12 1 71.25 100.20 9.98 o 2 -12 1 98.16 104.88 10.52 o 3 -12 1 9.38 20.62 5.78 o 4 -12 1 35.72 28.04 6.63 o -3 -11 1 7.21 10.51 4.32 o -2 -11 1 0.12 0.92 2.76 o -1 -11 1 250.24 278.16 11.31 o 0 -11 1 365.50 373.89 19.59 o 1 -11 1 277.32 285.68 16.55 o 2 -11 1 464.38 471.65 22.27 o 3 -11 1 361.93 374.81 19.65 o 4 -11 1 2.22 5.84 4.08 o 5 -11 1 0.22 4.68 4.32 o 6 -11 1 103.56 107.53 11.77 o -4 -10 1 321.77 326.88 12.85 o -3 -10 1 418.72 414.43 14.08 o -2 -10 1 160.82 170.33 8.73 o -1 -10 1 144.77 134.25 10.89 o 0 -10 1 1.64 2.15 2.56 o 1 -10 1 171.02 162.37 12.11 o 2 -10 1 799.34 858.14 30.78 o 3 -10 1 1782.23 1917.83 54.02 o 4 -10 1 822.74 839.95 30.54 o 5 -10 1 643.25 646.91 33.55 o 6 -10 1 288.39 303.36 12.22 o 7 -10 1 24.31 28.18 5.05 o -5 -9 1 1.14 4.98 3.44 o -4 -9 1 234.29 231.21 7.78 o -3 -9 1 109.83 101.98 6.23 o -2 -9 1 56.83 60.71 4.00 o -1 -9 1 475.74 503.97 14.11 o 0 -9 1 326.46 305.88 10.28 o 1 -9 1 12.88 17.52 4.68 o 2 -9 1 62.02 60.65 7.67 o 3 -9 1 562.02 539.24 41.22 o 4 -9 1 1111.13 1129.29 24.33 o 5 -9 1 204.00 210.77 9.79 o 6 -9 1 1215.67 1213.95 27.14 o 7 -9 1 502.57 492.14 15.86 o -6 -8 1 92.88 96.22 6.63 o -5 -8 1 140.02 127.51 6.95 o -4 -8 1 90.17 84.60 4.61 o -3 -8 1 31.89 28.92 3.66 o -2 -8 1 1.25 2.29 1.57 o -1 -8 1 433.37 423.79 9.12 o 0 -8 1 1070.35 1115.82 16.64 o 1 -8 1 5.85 9.36 2.22 o 2 -8 1 722.43 764.33 17.02 o 3 -8 1 521.06 517.64 13.58 o 4 -8 1 40.99 35.78 5.17 o 5 -8 1 5.89 3.53 2.10 o 6 -8 1 622.95 594.65 16.55 o 7 -8 1 548.19 519.94 17.13 o 8 -8 1 150.73 136.16 18.16 o -7 -7 1 256.50 283.51 10.95 o -6 -7 1 225.30 222.82 9.18 o -5 -7 1 404.50 360.22 11.35 o -4 -7 1 945.77 902.38 15.83 o -3 -7 1 335.74 306.19 7.90 o -2 -7 1 29.31 30.34 5.63 o -1 -7 1 189.75 176.72 5.39 o 0 -7 1 889.30 818.24 30.79 o 1 -7 1 236.64 240.54 5.92 o 2 -7 1 615.57 644.20 19.13 o 3 -7 1 1751.44 1765.26 31.55 o 4 -7 1 2.53 7.42 2.31 o 5 -7 1 62.70 57.61 5.84 o 6 -7 1 0.81 1.83 2.31 o 7 -7 1 138.55 112.36 8.94 o 8 -7 1 115.66 110.29 9.31 o -7 -6 1 3.82 7.20 3.12 o -6 -6 1 5.82 3.14 2.59 o -5 -6 1 362.52 340.16 13.51 o -4 -6 1 3056.86 2969.26 37.27 o -3 -6 1 1557.44 1450.43 22.05 o -2 -6 1 2512.68 2507.90 31.13 o -1 -6 1 2471.62 2503.59 35.36 o 0 -6 1 601.56 581.43 8.22 o 1 -6 1 32.75 29.69 1.67 o 2 -6 1 16.78 17.44 1.52 o 3 -6 1 1917.06 1931.76 47.09 o 4 -6 1 1346.31 1346.52 35.53 o 5 -6 1 251.42 234.03 11.38 o 6 -6 1 325.95 304.60 13.99 o 7 -6 1 395.69 371.95 16.49 o 8 -6 1 3.31 3.22 3.47 o 9 -6 1 6.74 9.31 4.08 o -8 -5 1 464.14 476.76 14.47 o -7 -5 1 321.50 322.56 11.11 o -6 -5 1 423.43 391.01 11.56 o -4 -5 1 983.97 974.03 28.59 o -3 -5 1 3044.71 3025.56 47.78 o -2 -5 1 4598.59 4747.82 70.35 o -1 -5 1 9424.60 9233.97 129.96 o 0 -5 1 15154.78 15216.87 140.42 o 1 -5 1 1293.36 1195.82 13.26 o 2 -5 1 22.95 25.54 2.83 o 3 -5 1 461.84 454.68 15.39 o 4 -5 1 2711.87 2668.05 61.20 o 5 -5 1 1485.63 1510.60 38.81 o 6 -5 1 2825.33 2842.95 66.55 o 7 -5 1 2480.77 2415.21 59.19 o 8 -5 1 155.06 150.20 10.28 o 9 -5 1 3.52 6.14 4.02 o -8 -4 1 68.23 72.50 6.02 o -7 -4 1 701.74 695.86 18.68 o -5 -4 1 503.36 445.68 17.46 o -4 -4 1 310.35 269.44 12.29 o -3 -4 1 1022.95 1056.23 19.70 o -2 -4 1 29.63 25.18 4.05 o -1 -4 1 1367.74 1379.53 22.98 o 0 -4 1 13103.18 12985.33 147.18 o 1 -4 1 1777.47 1795.91 20.56 o 2 -4 1 4963.35 5302.45 111.02 o 3 -4 1 6529.94 6829.29 141.99 o 4 -4 1 1869.87 1918.44 45.14 o 5 -4 1 151.35 152.39 8.21 o 6 -4 1 485.96 455.41 16.85 o 7 -4 1 1746.05 1745.48 45.44 o 8 -4 1 547.06 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1.46 o 6 -2 1 503.97 519.96 18.01 o 7 -2 1 896.68 881.38 27.38 o 8 -2 1 5.20 5.11 3.59 o 9 -2 1 23.47 27.01 6.02 o -7 -1 1 2437.69 2427.99 56.45 o -6 -1 1 3274.41 3247.68 69.96 o -5 -1 1 1354.71 1343.85 32.55 o -4 -1 1 0.57 1.22 1.58 o -3 -1 1 1960.35 2161.29 44.96 o -2 -1 1 1807.88 1751.14 35.89 o -1 -1 1 15798.97 14649.01 171.95 o 0 -1 1 3460.55 4005.32 77.08 o 1 -1 1 11311.20 11314.66 162.00 o 2 -1 1 165.06 151.60 3.61 o 3 -1 1 248.94 244.79 4.32 o 4 -1 1 2.57 5.61 1.06 o 5 -1 1 722.95 775.94 11.41 o 6 -1 1 424.03 419.32 8.03 o 7 -1 1 1442.07 1513.58 41.19 o 8 -1 1 313.96 315.55 15.88 o 9 -1 1 4.07 7.79 4.38 o -9 0 1 24.71 27.86 5.54 o -8 0 1 246.64 243.12 8.85 o -7 0 1 3351.37 3441.20 74.10 o -6 0 1 3053.93 3209.90 67.95 o -5 0 1 2116.56 2282.23 49.15 o -4 0 1 5786.77 6110.04 118.02 o -3 0 1 3899.07 4409.88 85.35 o -2 0 1 95.32 87.18 3.77 o -1 0 1 687.04 721.03 10.99 o 0 0 1 8264.30 8305.70 162.43 o 1 0 1 15117.84 13057.47 251.80 o 2 0 1 609.42 574.00 9.46 o 3 0 1 1850.40 1834.20 25.26 o 4 0 1 2068.00 2056.09 28.87 o 5 0 1 24.42 28.27 2.55 o 6 0 1 68.46 60.81 5.35 o 7 0 1 206.02 218.20 7.61 o 8 0 1 152.08 148.26 11.13 o 9 0 1 42.02 44.77 7.79 o -8 1 1 372.97 386.42 15.76 o -7 1 1 131.68 124.06 6.94 o -6 1 1 490.10 492.98 11.03 o -5 1 1 636.33 646.36 12.43 o -4 1 1 17686.54 19114.95 260.36 o -3 1 1 34281.66 34669.32 482.88 o -2 1 1 12606.37 13570.41 157.42 o -1 1 1 2415.79 2652.89 30.90 o 0 1 1 1980.48 1891.63 23.15 o 1 1 1 251.17 249.00 7.54 o 2 1 1 3040.68 3156.19 40.93 o 3 1 1 13658.28 13259.12 162.00 o 4 1 1 14941.60 14577.00 178.65 o 5 1 1 2035.97 1971.79 29.53 o 6 1 1 805.30 667.16 15.15 o 7 1 1 630.32 619.91 14.10 o 9 1 1 136.89 165.23 12.78 o -10 2 1 207.76 211.52 16.00 o -8 2 1 144.25 145.82 8.94 o -7 2 1 407.06 387.82 14.36 o -6 2 1 14.99 14.76 2.02 o -5 2 1 3.45 6.41 3.22 o -4 2 1 1756.46 1862.09 34.28 o -3 2 1 3627.35 4006.14 46.67 o -2 2 1 562.08 550.77 7.68 o -1 2 1 11789.50 11457.27 131.20 o 0 2 1 8164.75 7934.16 90.17 o 1 2 1 402.83 397.44 11.56 o 2 2 1 28.63 25.20 2.10 o 3 2 1 1283.45 1299.53 39.39 o 4 2 1 2603.31 2464.96 35.38 o 5 2 1 1742.05 1637.40 26.09 o 6 2 1 1382.93 1337.63 23.25 o 7 2 1 1789.10 1747.59 29.37 o 8 2 1 342.10 333.86 17.03 o -10 3 1 21.46 30.36 7.42 o -8 3 1 85.08 84.80 6.75 o -7 3 1 1656.41 1585.73 39.54 o -6 3 1 830.50 790.31 21.96 o -5 3 1 1049.51 1203.94 19.55 o -4 3 1 423.35 416.34 7.05 o -3 3 1 38.59 34.02 1.81 o -2 3 1 856.72 984.28 13.09 o -1 3 1 3234.23 3344.22 39.40 o 0 3 1 615.38 566.69 8.72 o 1 3 1 8193.72 8291.98 115.94 o 2 3 1 1587.31 1535.89 23.08 o 3 3 1 1806.19 1701.34 25.91 o 4 3 1 622.54 530.51 11.68 o 5 3 1 16.89 16.81 2.66 o 6 3 1 690.14 650.81 14.71 o 7 3 1 503.57 514.90 13.52 o 8 3 1 690.85 741.82 27.44 o -10 4 1 168.10 163.28 14.48 o -9 4 1 27.67 33.64 7.30 o -8 4 1 4.11 10.51 2.60 o -7 4 1 1004.44 1023.68 21.76 o -6 4 1 1555.83 1630.14 39.60 o -5 4 1 228.37 247.13 5.30 o -4 4 1 379.82 386.99 6.82 o -3 4 1 1967.19 2015.43 25.15 o -2 4 1 21.27 24.61 2.49 o -1 4 1 642.90 643.15 13.02 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