#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226458.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_2226458_Fobs loop_ _publ_author_name 'Fu, Xue-qun' _publ_section_title ; Hexakis(4-acetylpyridinium) octadecachloridotetraantimonate(III) ; _journal_coeditor_code HB5440 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m736 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.287 _cell_angle_beta 98.003 _cell_angle_gamma 107.100 _cell_length_a 9.0589 _cell_length_b 13.8381 _cell_length_c 15.1281 _exptl_crystal_F_000 900.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file hb5440Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' f in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.66 _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 1609.10 1689.71 14.29 o 3 0 0 2190.56 2137.69 25.72 o 4 0 0 2276.74 2328.89 57.18 o 5 0 0 359.71 390.30 11.02 o 6 0 0 949.73 919.68 20.39 o 7 0 0 1034.55 1006.13 45.75 o 8 0 0 224.54 222.26 25.36 o 9 0 0 438.42 421.45 34.23 o 10 0 0 640.05 676.43 109.76 o -11 1 0 120.63 134.25 31.61 o -10 1 0 203.78 239.20 40.33 o -9 1 0 1521.34 1580.84 69.35 o -8 1 0 1206.73 1185.82 114.47 o -7 1 0 86.96 134.95 41.49 o -6 1 0 3350.48 3244.25 50.04 o -5 1 0 6840.24 6895.11 87.17 o -4 1 0 24141.31 24383.22 256.90 o -3 1 0 3812.83 3707.94 61.50 o -2 1 0 348.57 477.21 14.25 o 1 1 0 1204.35 1151.89 19.48 o 2 1 0 2959.88 3028.31 37.72 o 3 1 0 2317.63 2375.55 31.02 o 4 1 0 346.01 365.60 13.77 o 5 1 0 405.48 400.41 24.84 o 6 1 0 3420.31 3322.68 60.55 o 7 1 0 6474.56 6244.29 227.64 o 8 1 0 99.25 163.74 46.72 o 9 1 0 621.28 657.49 45.24 o 10 1 0 646.61 707.47 49.73 o -11 2 0 164.80 163.24 30.91 o -10 2 0 428.10 430.18 49.36 o -9 2 0 1720.96 1738.74 67.96 o -8 2 0 1014.36 1004.11 50.29 o -7 2 0 22.86 17.80 15.94 o -6 2 0 10.76 39.56 20.61 o -5 2 0 179.79 184.18 14.17 o -4 2 0 5784.93 6350.37 269.83 o -3 2 0 4.69 23.70 6.76 o -2 2 0 354.81 395.78 15.67 o -1 2 0 681.60 693.83 12.76 o 0 2 0 19943.33 19774.04 389.04 o 1 2 0 44308.85 42938.72 660.36 o 2 2 0 7427.64 7146.47 75.04 o 3 2 0 6774.57 6661.66 82.36 o 4 2 0 13.39 19.00 5.57 o 5 2 0 15.11 34.70 8.31 o 6 2 0 609.25 603.09 70.70 o 7 2 0 1275.72 1205.98 49.32 o 8 2 0 147.07 209.12 26.48 o 9 2 0 4.89 8.33 16.74 o 10 2 0 8.59 26.87 21.74 o -11 3 0 53.89 67.52 29.68 o -10 3 0 96.76 162.08 29.49 o -9 3 0 1607.00 1564.02 63.51 o -8 3 0 5627.23 5372.71 154.09 o -7 3 0 1489.72 1455.93 53.60 o 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8.39 o 7 4 0 689.09 717.05 28.95 o 8 4 0 232.19 197.18 26.60 o 9 4 0 1.87 19.62 32.78 o -11 5 0 241.95 232.15 34.20 o -10 5 0 125.30 150.60 36.72 o -9 5 0 106.67 113.45 29.23 o -8 5 0 282.74 259.42 34.14 o -7 5 0 90.73 125.30 23.10 o -6 5 0 5045.76 5159.02 184.30 o -5 5 0 3486.97 3479.41 51.57 o -4 5 0 643.25 612.40 39.51 o -3 5 0 2392.00 2436.61 41.82 o -2 5 0 15539.32 15600.38 174.69 o -1 5 0 68088.10 69777.83 735.05 o 0 5 0 9803.96 10110.87 182.55 o 1 5 0 521.48 575.09 19.56 o 2 5 0 10128.06 9796.45 176.50 o 3 5 0 1954.55 1950.75 36.47 o 4 5 0 157.80 155.66 23.21 o 5 5 0 521.04 514.39 25.24 o 6 5 0 540.05 525.82 23.43 o 7 5 0 121.69 148.57 16.39 o 8 5 0 798.32 776.41 69.56 o 9 5 0 819.26 804.81 80.53 o -11 6 0 244.60 244.63 39.23 o -10 6 0 1312.55 1387.46 144.80 o -9 6 0 290.58 351.49 33.24 o -8 6 0 170.10 184.10 23.68 o -7 6 0 2928.63 2846.27 52.91 o -6 6 0 11227.92 10842.40 174.59 o -5 6 0 5974.38 5895.83 95.20 o -4 6 0 32.41 45.44 8.16 o -3 6 0 147.36 155.04 10.50 o -2 6 0 1832.02 1924.90 30.00 o -1 6 0 2920.35 3156.37 72.21 o 0 6 0 482.15 454.01 19.42 o 1 6 0 2197.50 2133.90 43.36 o 2 6 0 25.64 57.77 11.08 o 3 6 0 5767.84 5551.25 91.70 o 4 6 0 5197.49 5004.64 90.38 o 5 6 0 3473.85 3367.14 72.27 o 6 6 0 498.97 462.38 31.96 o 7 6 0 13.44 19.79 25.36 o 8 6 0 265.19 282.90 46.85 o -11 7 0 464.20 501.55 74.27 o -10 7 0 375.06 423.78 40.82 o -9 7 0 706.32 697.65 42.19 o -8 7 0 230.69 246.09 26.66 o -7 7 0 86.68 111.75 19.04 o -6 7 0 2898.17 2797.72 54.88 o -5 7 0 10369.38 10316.29 155.51 o -4 7 0 41.85 51.34 7.50 o -3 7 0 1.93 6.84 5.90 o -2 7 0 3836.19 4000.32 72.21 o -1 7 0 1111.18 1034.48 32.20 o 0 7 0 3536.14 3837.99 64.29 o 1 7 0 3285.37 3282.88 52.96 o 2 7 0 418.54 375.31 13.25 o 3 7 0 253.65 242.65 31.09 o 4 7 0 641.26 623.58 21.57 o 5 7 0 329.03 283.46 18.51 o 6 7 0 223.54 254.41 33.43 o 7 7 0 300.50 231.01 27.39 o 8 7 0 30.47 16.65 27.23 o -11 8 0 189.64 278.14 50.98 o -10 8 0 2255.06 2007.78 474.48 o -9 8 0 2791.70 2721.46 119.83 o -8 8 0 55.74 41.22 18.06 o -7 8 0 94.56 105.72 10.60 o -6 8 0 9090.41 8869.94 175.06 o -5 8 0 10725.16 10979.76 175.99 o -4 8 0 401.07 429.28 17.97 o -3 8 0 682.59 650.74 18.18 o -2 8 0 72.92 68.28 7.57 o -1 8 0 486.95 479.36 14.24 o 0 8 0 3.82 32.00 9.49 o 1 8 0 1014.46 1001.65 22.62 o 2 8 0 114.06 148.90 22.97 o 3 8 0 1868.47 1802.73 50.21 o 4 8 0 1175.31 1108.22 47.09 o 5 8 0 1637.26 1570.65 67.25 o 6 8 0 1069.45 1006.44 56.99 o 7 8 0 88.37 85.31 33.94 o -11 9 0 256.24 321.19 94.66 o -10 9 0 701.82 642.19 46.75 o -9 9 0 1601.12 1715.44 74.49 o -8 9 0 1050.49 1071.78 51.10 o -7 9 0 23.46 25.12 13.80 o -6 9 0 14.49 51.72 30.93 o -5 9 0 749.35 726.30 36.98 o -4 9 0 910.56 977.78 26.37 o -3 9 0 4071.79 4106.48 72.11 o -2 9 0 1077.22 1077.33 35.22 o -1 9 0 731.50 707.74 23.03 o 0 9 0 640.80 633.13 32.47 o 1 9 0 10162.50 9803.45 157.60 o 2 9 0 6505.56 6416.76 172.29 o 3 9 0 676.62 720.48 48.78 o 4 9 0 250.68 215.39 27.41 o 5 9 0 1041.75 1102.56 60.20 o 6 9 0 220.98 236.80 29.88 o 7 9 0 78.43 97.83 44.91 o -11 10 0 45.47 49.39 26.33 o -10 10 0 361.34 309.98 38.35 o -9 10 0 548.25 557.13 87.37 o -8 10 0 484.23 497.60 36.33 o -7 10 0 1049.13 1028.84 31.68 o -6 10 0 1901.77 1951.67 49.71 o -5 10 0 2115.53 2059.14 46.73 o -4 10 0 5473.54 5489.80 102.98 o -3 10 0 9139.11 9413.15 163.37 o -2 10 0 3480.70 3495.02 66.13 o -1 10 0 580.51 520.56 17.27 o 0 10 0 815.82 819.42 27.10 o 1 10 0 1553.40 1571.67 60.91 o 2 10 0 132.09 101.05 19.13 o 3 10 0 109.49 94.86 19.78 o 4 10 0 336.13 363.84 55.69 o 5 10 0 0.20 -16.97 16.97 o 6 10 0 599.90 617.71 57.75 o -11 11 0 144.39 188.23 32.72 o -10 11 0 31.58 21.32 18.02 o -9 11 0 541.65 539.91 37.93 o -8 11 0 1938.43 1949.72 74.15 o -7 11 0 2329.24 2252.28 76.19 o -6 11 0 2334.18 2248.91 60.24 o -5 11 0 154.72 159.87 15.98 o -4 11 0 443.12 429.27 38.72 o -3 11 0 282.48 277.69 15.87 o -2 11 0 702.07 745.53 24.20 o -1 11 0 207.46 173.75 11.57 o 0 11 0 885.33 896.80 101.44 o 1 11 0 185.69 190.41 23.55 o 2 11 0 2248.42 2247.15 83.63 o 3 11 0 2239.39 2340.05 122.35 o 4 11 0 1461.50 1504.70 69.65 o 5 11 0 0.26 14.14 35.68 o -10 12 0 7.96 35.06 21.32 o -9 12 0 8.75 23.76 19.46 o -8 12 0 116.15 138.70 33.62 o -7 12 0 1710.60 1717.68 77.79 o -6 12 0 1538.38 1630.31 65.20 o -5 12 0 203.27 245.90 22.49 o -4 12 0 782.61 755.02 28.16 o -3 12 0 5850.17 5856.60 120.99 o -2 12 0 4307.03 4280.58 123.20 o -1 12 0 882.96 916.68 43.93 o 0 12 0 38.84 38.85 18.80 o 1 12 0 22.20 51.80 20.34 o 2 12 0 3.39 -14.03 16.58 o 3 12 0 27.13 50.74 20.42 o 4 12 0 44.04 73.97 22.92 o -10 13 0 407.04 380.21 100.21 o -9 13 0 111.28 136.24 26.36 o -8 13 0 982.59 880.71 52.91 o -7 13 0 2616.88 2530.83 73.16 o -6 13 0 2813.55 2792.14 77.88 o -5 13 0 658.60 690.75 29.18 o -4 13 0 361.63 366.20 38.59 o -3 13 0 0.45 9.23 12.71 o -2 13 0 1038.34 1004.82 51.62 o -1 13 0 937.68 1018.95 53.38 o 0 13 0 1274.38 1250.94 59.22 o 1 13 0 38.57 78.90 20.93 o 2 13 0 362.55 359.32 40.65 o 3 13 0 465.20 485.12 48.18 o -9 14 0 3.30 38.62 22.78 o -8 14 0 34.30 33.39 34.91 o -7 14 0 315.03 370.19 30.55 o -6 14 0 870.82 880.90 38.76 o -5 14 0 1141.30 1185.02 42.26 o -4 14 0 909.28 895.22 55.38 o -3 14 0 53.31 40.74 19.07 o -2 14 0 1047.86 1026.42 101.50 o -1 14 0 2166.25 2191.58 88.89 o 0 14 0 922.16 902.53 57.95 o 1 14 0 309.82 248.22 54.98 o 2 14 0 0.02 5.79 18.48 o -8 15 0 30.91 68.65 23.81 o -7 15 0 5.03 26.88 14.41 o -6 15 0 530.83 562.93 33.57 o -5 15 0 1596.72 1720.66 75.85 o -4 15 0 1177.00 1312.43 64.57 o -3 15 0 319.41 334.86 47.24 o -2 15 0 0.14 39.59 20.68 o -1 15 0 272.69 359.37 34.58 o 0 15 0 7.83 2.57 19.14 o 1 15 0 0.21 -10.17 18.11 o -7 16 0 82.01 130.74 30.84 o -6 16 0 1.21 -3.64 17.06 o -5 16 0 21.50 -1.77 15.30 o -4 16 0 160.19 151.61 25.64 o -3 16 0 71.49 113.24 23.55 o -2 16 0 22.09 16.30 19.09 o -1 16 0 61.76 48.26 25.56 o -5 17 0 784.89 802.23 76.66 o -4 17 0 1628.30 1581.74 114.99 o 2 -17 1 124.17 123.90 38.59 o 3 -17 1 42.95 18.20 27.49 o 4 -17 1 877.94 1038.27 100.54 o 5 -17 1 1412.01 1483.91 124.15 o 6 -17 1 1298.47 1195.47 92.79 o 0 -16 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