#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/67/2206718.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_2206718_Fobs loop_ _publ_author_name 'Fu, Yun-Long' 'Xu, Zhi-Wei' 'Ren, Jia-Lin' 'Ng, Seik Weng' _publ_section_title ; Diethylenetriaminium(3+) hexachlorobismuthate(III) ; _journal_coeditor_code HK6030 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1717 _journal_page_last m1718 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8466 _cell_length_b 15.6680 _cell_length_c 13.6328 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hk6030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 398.46 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 9393.13 9905.58 409.44 o 4 0 0 2510.81 2861.00 127.49 o 6 0 0 841.58 951.79 80.82 o 8 0 0 1410.92 1553.77 119.12 o 1 1 0 3599.91 4138.95 134.73 o 2 1 0 4579.85 5059.61 150.04 o 3 1 0 13397.56 14491.72 468.98 o 4 1 0 4728.25 4863.26 165.04 o 5 1 0 6490.80 6852.07 262.20 o 6 1 0 10940.82 11620.96 438.52 o 7 1 0 5752.39 6181.68 245.39 o 8 1 0 1085.41 1241.06 71.78 o 0 2 0 6.96 -1.55 12.68 o 1 2 0 84331.17 90013.48 3145.95 o 2 2 0 35.85 47.39 8.53 o 3 2 0 36328.27 40488.65 1168.38 o 4 2 0 703.79 673.07 30.34 o 5 2 0 855.72 858.49 50.89 o 6 2 0 305.85 334.15 35.72 o 7 2 0 1953.16 1983.91 95.69 o 8 2 0 46.59 77.35 29.92 o 1 3 0 1104.25 1142.30 66.24 o 2 3 0 10541.90 10942.88 318.92 o 3 3 0 42591.88 46947.27 1355.88 o 4 3 0 17838.34 19465.37 566.30 o 5 3 0 3172.20 3185.72 133.42 o 6 3 0 4268.33 4690.89 190.15 o 7 3 0 2686.54 2905.90 128.11 o 8 3 0 1359.86 1384.39 76.59 o 0 4 0 81742.45 73537.41 2987.36 o 1 4 0 659.58 708.59 27.37 o 2 4 0 44587.87 47690.51 1484.84 o 3 4 0 105.97 125.92 13.26 o 4 4 0 6513.39 7074.55 212.77 o 5 4 0 855.09 862.04 51.23 o 6 4 0 117.31 121.94 27.98 o 7 4 0 16.38 18.23 26.41 o 8 4 0 946.02 1046.29 64.74 o 1 5 0 3835.20 4346.72 130.29 o 2 5 0 6139.31 3361.13 318.75 o 3 5 0 29461.29 30057.88 867.23 o 4 5 0 24694.77 26692.23 774.82 o 5 5 0 4088.20 4331.32 174.49 o 6 5 0 3832.47 4037.61 166.05 o 7 5 0 762.43 807.11 53.86 o 8 5 0 1745.96 1835.65 92.82 o 0 6 0 537.30 565.93 32.21 o 1 6 0 46064.98 49576.05 1431.35 o 2 6 0 437.24 421.77 22.07 o 3 6 0 22770.99 23821.61 748.01 o 4 6 0 5.76 19.64 13.37 o 5 6 0 228.90 230.19 30.46 o 6 6 0 8.22 -8.16 23.46 o 7 6 0 1029.34 1059.17 76.22 o 8 6 0 12.94 -3.90 25.81 o 1 7 0 4336.20 4602.16 139.71 o 2 7 0 737.77 831.39 51.05 o 3 7 0 10797.21 10831.42 385.93 o 4 7 0 2944.72 2893.89 94.97 o 5 7 0 6637.20 6985.20 285.04 o 6 7 0 6275.82 6908.90 269.66 o 7 7 0 5950.80 6461.29 255.15 o 8 7 0 757.40 914.34 60.19 o 0 8 0 158766.50 148750.14 5999.52 o 1 8 0 254.09 237.58 22.65 o 2 8 0 14150.84 14192.39 416.25 o 3 8 0 108.01 104.22 17.50 o 4 8 0 1083.18 1032.14 44.09 o 5 8 0 313.00 307.94 34.37 o 6 8 0 436.10 533.89 43.68 o 7 8 0 78.84 135.76 31.39 o 8 8 0 1315.90 1457.93 96.38 o 1 9 0 1676.64 1625.69 56.65 o 2 9 0 9125.93 9195.65 275.43 o 3 9 0 1794.14 1656.79 80.11 o 4 9 0 3617.44 3448.12 123.67 o 5 9 0 5200.22 5288.04 249.85 o 6 9 0 6912.91 7527.89 436.50 o 7 9 0 1317.14 1369.02 106.33 o 0 10 0 1953.73 2059.70 127.92 o 1 10 0 30749.09 31550.79 1134.89 o 2 10 0 114.20 115.85 19.12 o 3 10 0 9649.51 9489.58 342.89 o 4 10 0 2091.20 1910.56 77.32 o 5 10 0 226.38 211.04 41.57 o 6 10 0 334.31 328.73 47.35 o 7 10 0 1426.48 1496.62 95.26 o 1 11 0 210.84 240.73 28.43 o 2 11 0 4682.86 4624.74 184.12 o 3 11 0 10520.26 10726.67 448.72 o 4 11 0 3884.28 3555.49 277.18 o 5 11 0 3366.07 3307.71 220.43 o 6 11 0 1805.39 1859.25 110.10 o 7 11 0 1881.54 2235.18 198.68 o 0 12 0 8619.73 9049.40 479.98 o 1 12 0 2272.78 2323.21 103.06 o 2 12 0 18130.41 18079.80 662.13 o 3 12 0 328.63 300.04 35.19 o 4 12 0 1439.51 1338.41 87.28 o 5 12 0 932.44 955.18 121.18 o 6 12 0 50.75 77.00 48.70 o 1 13 0 4090.25 4040.24 164.12 o 2 13 0 1970.44 1915.80 91.71 o 3 13 0 3237.28 3291.90 153.55 o 4 13 0 9745.77 9713.82 410.96 o 5 13 0 2840.31 2832.93 201.05 o 6 13 0 1643.22 1952.01 156.96 o 0 14 0 1085.70 1094.12 89.36 o 1 14 0 12149.69 12179.34 453.53 o 2 14 0 118.91 114.96 28.29 o 3 14 0 3736.67 3639.70 168.71 o 4 14 0 199.36 235.15 34.90 o 5 14 0 5.69 70.35 47.13 o 6 14 0 9.39 49.00 59.18 o 1 15 0 781.02 813.92 54.87 o 2 15 0 147.56 143.76 31.22 o 3 15 0 3025.61 2902.30 214.90 o 4 15 0 1216.65 1177.01 69.51 o 5 15 0 3631.80 3659.53 250.95 o 0 16 0 13214.18 14034.66 815.74 o 1 16 0 484.12 469.16 43.95 o 2 16 0 5618.72 5539.14 224.17 o 3 16 0 11.84 35.60 27.64 o 4 16 0 224.55 188.25 34.57 o 5 16 0 524.91 666.00 116.48 o 1 17 0 91.01 79.89 41.74 o 2 17 0 3263.72 3420.88 150.45 o 3 17 0 194.19 193.43 36.62 o 4 17 0 1432.77 1545.03 97.78 o 0 18 0 906.32 821.59 168.14 o 1 18 0 5794.17 5930.72 239.34 o 2 18 0 82.21 84.86 32.75 o 3 18 0 1530.69 1516.04 153.98 o 4 18 0 652.09 705.13 96.60 o 1 19 0 109.35 123.16 33.53 o 2 19 0 802.02 792.26 60.63 o 3 19 0 1185.32 977.75 77.59 o 0 20 0 1624.83 1793.37 232.02 o 1 20 0 927.80 849.53 114.57 o 1 0 1 78904.20 88136.61 5216.31 o 2 0 1 14045.21 16182.41 520.29 o 3 0 1 9688.64 10746.51 350.22 o 4 0 1 7.59 14.15 13.45 o 5 0 1 1017.47 1013.54 56.25 o 6 0 1 24.84 16.56 24.67 o 7 0 1 3889.79 4045.11 169.04 o 8 0 1 162.00 177.92 34.34 o -8 1 1 892.98 997.13 63.73 o -7 1 1 4038.89 4287.20 177.36 o -6 1 1 13207.18 14038.80 525.55 o -5 1 1 9917.63 10799.19 406.66 o -4 1 1 13989.97 14809.31 479.85 o -3 1 1 14439.18 16032.78 589.49 o -2 1 1 5588.32 6008.26 196.96 o -1 1 1 5047.65 5812.66 207.82 o 0 1 1 457.75 437.50 37.08 o 1 1 1 5177.63 5626.76 198.09 o 2 1 1 9779.90 10989.05 320.40 o 3 1 1 12263.63 13106.41 382.42 o 4 1 1 11187.81 11831.69 407.60 o 5 1 1 11579.01 12490.48 466.89 o 6 1 1 12904.72 13915.10 522.00 o 7 1 1 3907.42 4147.42 173.15 o 8 1 1 833.13 850.84 70.44 o -8 2 1 1386.64 1489.40 79.99 o -7 2 1 487.09 513.98 44.01 o -6 2 1 1497.68 1535.63 78.11 o -5 2 1 260.90 276.38 30.75 o -4 2 1 5181.88 5541.44 213.99 o -3 2 1 1017.40 1065.92 44.71 o -2 2 1 33823.27 36866.32 1296.08 o -1 2 1 1526.59 1266.31 92.65 o 0 2 1 78340.77 84805.60 3426.68 o 1 2 1 1346.16 1100.60 35.12 o 2 2 1 31652.16 33800.64 895.90 o 3 2 1 1012.60 1045.35 34.26 o 4 2 1 6280.95 6564.74 219.91 o 5 2 1 301.53 331.28 33.07 o 6 2 1 1397.21 1460.81 75.49 o 7 2 1 489.05 495.07 43.16 o 8 2 1 1508.23 1632.12 86.60 o -8 3 1 1130.08 1247.67 71.97 o -7 3 1 2405.34 2522.56 113.21 o -6 3 1 5204.76 5371.35 214.56 o -5 3 1 7984.60 8113.99 309.73 o -4 3 1 22885.94 24828.25 721.77 o -3 3 1 31848.50 34395.25 1103.27 o -2 3 1 8513.74 8647.78 273.32 o -1 3 1 4301.86 4624.24 138.25 o 0 3 1 58.36 54.44 7.81 o 1 3 1 4171.05 4342.17 156.55 o 2 3 1 10228.68 11041.04 321.69 o 3 3 1 31979.99 34248.21 990.94 o 4 3 1 22280.18 24396.36 708.22 o 5 3 1 9685.03 10291.12 388.26 o 6 3 1 4699.58 4965.89 198.86 o 7 3 1 1758.11 1813.61 90.70 o 8 3 1 1175.88 1247.13 71.27 o -8 4 1 135.51 145.90 31.88 o -7 4 1 1000.78 974.03 60.51 o -6 4 1 210.38 189.61 30.86 o -5 4 1 559.95 559.28 40.95 o -4 4 1 1484.85 1516.86 54.78 o -3 4 1 41649.55 44652.82 1289.68 o -2 4 1 4533.65 4388.57 160.79 o -1 4 1 17119.88 18892.53 548.11 o 0 4 1 1074.01 1146.12 44.83 o 1 4 1 13410.45 13863.17 444.03 o 2 4 1 5065.98 5081.34 152.19 o 3 4 1 45303.75 48319.86 1507.03 o 4 4 1 1447.02 1474.37 52.68 o 5 4 1 386.69 363.50 35.08 o 6 4 1 202.48 232.82 32.36 o 7 4 1 988.99 1080.55 64.06 o 8 4 1 157.04 202.71 35.13 o -8 5 1 803.30 960.98 61.36 o -7 5 1 2980.08 3081.99 134.93 o -6 5 1 3746.16 3982.19 164.48 o -5 5 1 10605.53 10964.26 411.97 o -4 5 1 15835.03 17080.26 500.37 o -3 5 1 35762.09 37560.49 1175.37 o -2 5 1 6165.32 6606.84 237.34 o -1 5 1 2855.76 3048.02 93.03 o 0 5 1 1599.25 1613.37 57.76 o 1 5 1 4555.44 5040.92 150.86 o 2 5 1 6265.14 6476.25 207.06 o 3 5 1 33550.77 34684.37 1003.91 o 4 5 1 15605.82 16166.25 473.17 o 5 5 1 8895.20 9403.65 356.03 o 6 5 1 4415.26 4878.55 246.37 o 7 5 1 3601.14 3704.42 157.14 o 8 5 1 623.50 728.98 53.72 o -8 6 1 1052.51 1126.05 75.71 o -7 6 1 264.02 212.53 33.48 o -6 6 1 630.91 698.85 47.40 o -5 6 1 114.65 141.47 27.44 o -4 6 1 3590.29 3698.08 117.40 o -3 6 1 370.19 409.27 30.87 o -2 6 1 26953.49 29236.64 914.76 o -1 6 1 2321.46 2314.58 73.34 o 0 6 1 63549.88 65681.03 2079.14 o 1 6 1 2512.55 2554.08 81.26 o 2 6 1 25777.47 15605.17 1241.66 o 3 6 1 250.12 287.19 18.81 o 4 6 1 3334.83 3355.94 107.25 o 5 6 1 135.00 105.05 26.39 o 6 6 1 693.13 676.26 48.29 o 7 6 1 286.70 368.04 39.60 o 8 6 1 961.70 1157.35 69.22 o -8 7 1 768.04 881.52 65.61 o -7 7 1 1580.90 1657.72 84.34 o -6 7 1 9517.29 10035.86 382.80 o -5 7 1 7189.36 7629.47 292.69 o -4 7 1 10030.48 10247.06 328.98 o -3 7 1 4915.95 4954.29 214.08 o -2 7 1 6640.42 6656.63 201.47 o -1 7 1 4112.42 4294.80 130.68 o 0 7 1 4309.67 4542.99 151.57 o 1 7 1 4235.65 4342.67 133.19 o 2 7 1 6601.38 6538.48 210.36 o 3 7 1 5454.09 5439.16 166.54 o 4 7 1 11529.21 11779.80 376.00 o 5 7 1 6136.23 6312.60 247.79 o 6 7 1 9824.18 10239.90 390.25 o 7 7 1 1867.61 2083.74 100.17 o 8 7 1 707.42 733.13 53.51 o -8 8 1 69.65 56.78 42.99 o -7 8 1 2318.28 2514.77 136.19 o -6 8 1 10.43 13.49 23.64 o -5 8 1 895.23 924.65 55.06 o -4 8 1 3067.48 3016.92 99.77 o -3 8 1 6637.52 6807.87 220.82 o -2 8 1 4912.94 5039.84 154.50 o -1 8 1 49769.67 50751.53 1611.14 o 0 8 1 1314.61 1422.91 55.67 o 1 8 1 48932.65 51582.98 1638.28 o 2 8 1 4044.52 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31.82 o 4 10 1 3118.95 2954.47 123.90 o 5 10 1 157.57 159.49 38.51 o 6 10 1 301.02 318.20 45.44 o 7 10 1 96.02 41.01 34.64 o -7 11 1 679.71 794.53 123.84 o -6 11 1 2527.26 2831.85 217.07 o -5 11 1 2437.32 2202.40 163.28 o -4 11 1 10259.25 10105.18 531.58 o -3 11 1 6795.72 6441.53 295.51 o -2 11 1 4384.97 4417.84 176.79 o -1 11 1 3229.30 2977.56 123.40 o 0 11 1 25.74 36.89 20.93 o 1 11 1 3502.32 3422.96 139.47 o 2 11 1 5292.73 4975.35 196.17 o 3 11 1 6608.53 6468.69 238.52 o 4 11 1 9570.71 9661.85 320.35 o 5 11 1 2769.48 2660.12 164.34 o 6 11 1 2497.14 2525.93 138.96 o 7 11 1 449.44 523.38 92.99 o -6 12 1 90.09 107.71 64.50 o -5 12 1 301.48 281.06 63.66 o -4 12 1 395.96 425.40 39.16 o -3 12 1 12004.05 12283.55 513.23 o -2 12 1 1375.09 1426.00 75.61 o -1 12 1 13492.82 13794.25 507.69 o 0 12 1 713.04 731.63 46.80 o 1 12 1 11963.95 12049.05 445.06 o 2 12 1 1695.90 1608.06 79.53 o 3 12 1 14380.03 14485.21 598.29 o 4 12 1 361.35 304.96 32.18 o 5 12 1 216.61 139.50 49.06 o 6 12 1 79.62 40.76 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