#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/30/2233004.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_2233004_Fobs loop_ _publ_author_name 'Gao, Yu-Hua' 'Liu, Xiao-Jia' 'Sun, Lei' 'Le, Wen-Jun' _publ_section_title ; Bis(piperazine-1,4-diium) hexachloridobismuthate(III) chloride monohydrate ; _journal_coeditor_code XU5366 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1688 _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 98.997 _cell_angle_gamma 90.000 _cell_length_a 11.0853 _cell_length_b 16.6421 _cell_length_c 11.8615 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file xu5366Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 467.14 _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 0 267.04 145.93 42.14 o 2 0 0 50902.61 55195.72 1446.12 o 3 0 0 7886.94 7582.45 441.39 o 4 0 0 158305.42 153386.17 5597.39 o 5 0 0 5697.55 5943.60 217.93 o 6 0 0 11180.62 11607.09 372.65 o 7 0 0 4115.43 4027.33 197.36 o 8 0 0 15339.36 15907.35 992.66 o 9 0 0 8667.80 8102.31 338.38 o 10 0 0 3715.38 3203.36 220.38 o 11 0 0 692.74 532.22 169.17 o 12 0 0 5811.78 6089.64 406.16 o 13 0 0 2228.03 1205.77 319.64 o 1 1 0 28514.77 29313.83 581.53 o 2 1 0 1388.13 1169.58 39.27 o 3 1 0 29085.14 27998.77 527.79 o 4 1 0 27121.67 26287.82 575.13 o 5 1 0 31557.76 31048.37 789.90 o 6 1 0 1938.48 1983.88 86.81 o 7 1 0 2066.17 2095.37 98.99 o 8 1 0 2217.61 2297.20 112.20 o 9 1 0 2673.64 2634.34 131.22 o 10 1 0 226.53 224.29 71.14 o 11 1 0 150.91 141.55 133.22 o 12 1 0 1216.96 1214.62 133.94 o 13 1 0 255.26 314.77 113.60 o 0 2 0 6814.57 7958.98 168.81 o 1 2 0 416.24 303.02 30.95 o 2 2 0 8018.42 8515.90 166.44 o 3 2 0 128.00 127.46 17.31 o 4 2 0 22022.64 22424.09 428.03 o 5 2 0 2616.04 2662.06 94.38 o 6 2 0 8898.27 9026.32 400.14 o 7 2 0 609.94 582.08 62.59 o 8 2 0 7209.56 7185.64 210.63 o 9 2 0 30.39 -23.96 69.97 o 10 2 0 1980.07 2218.51 160.40 o 11 2 0 30.09 51.13 77.55 o 12 2 0 1258.68 1321.85 151.13 o 13 2 0 755.72 833.44 133.52 o 1 3 0 114128.90 118910.13 2624.88 o 2 3 0 175.97 206.68 40.52 o 3 3 0 21215.88 20748.72 341.47 o 4 3 0 6265.32 6172.73 171.68 o 5 3 0 39085.73 38227.98 620.48 o 6 3 0 516.00 559.46 40.72 o 7 3 0 7588.88 7580.74 207.44 o 8 3 0 6922.02 7089.24 212.09 o 9 3 0 14680.88 14203.79 352.16 o 10 3 0 2590.09 2390.48 139.25 o 11 3 0 4784.28 4976.85 207.89 o 12 3 0 6412.30 6615.39 255.90 o 13 3 0 3735.28 3436.50 205.48 o 0 4 0 76866.98 78980.04 1551.96 o 1 4 0 4242.62 4608.35 127.28 o 2 4 0 14727.55 14510.01 245.12 o 3 4 0 86.24 96.96 19.32 o 4 4 0 42070.93 40530.30 649.41 o 5 4 0 1945.26 2015.13 113.88 o 6 4 0 15227.97 15260.63 316.69 o 7 4 0 388.93 372.50 56.80 o 8 4 0 9172.13 8834.97 244.25 o 9 4 0 1611.01 1615.77 110.82 o 10 4 0 5193.65 5561.96 314.04 o 11 4 0 1224.75 1222.10 120.90 o 12 4 0 2009.22 1867.66 152.66 o 13 4 0 1958.65 2133.74 245.33 o 1 5 0 18357.36 18541.19 306.91 o 2 5 0 5630.12 5657.42 118.92 o 3 5 0 1416.64 1528.73 60.58 o 4 5 0 7259.27 7168.80 148.00 o 5 5 0 87.82 140.23 27.68 o 6 5 0 10769.88 10573.01 226.40 o 7 5 0 369.95 340.72 87.90 o 8 5 0 2712.32 2701.28 138.10 o 9 5 0 520.12 522.54 81.34 o 10 5 0 341.73 350.03 82.70 o 11 5 0 35.36 6.04 76.82 o 12 5 0 71.33 16.05 110.76 o 0 6 0 183294.33 188534.00 3674.39 o 1 6 0 7104.58 7368.95 143.19 o 2 6 0 44160.51 43132.24 708.30 o 3 6 0 6877.29 6543.68 137.73 o 4 6 0 94405.13 92027.63 1586.42 o 5 6 0 12722.29 12452.01 238.84 o 6 6 0 17042.30 16833.20 312.51 o 7 6 0 1428.01 1336.84 90.89 o 8 6 0 21996.43 19775.77 1028.75 o 9 6 0 3517.00 3652.16 194.63 o 10 6 0 3151.70 3437.59 167.55 o 11 6 0 538.10 506.95 120.28 o 12 6 0 3075.82 3480.45 310.16 o 1 7 0 70170.39 73793.77 1141.74 o 2 7 0 12.14 5.01 18.76 o 3 7 0 44284.14 45098.10 726.13 o 4 7 0 160.13 164.71 31.28 o 5 7 0 27059.64 27724.01 475.40 o 6 7 0 2029.21 1984.44 85.86 o 7 7 0 3977.20 3754.49 144.54 o 8 7 0 6734.55 6904.60 215.03 o 9 7 0 6042.70 6164.23 212.41 o 10 7 0 2021.42 1948.95 160.62 o 11 7 0 1591.61 1646.12 164.71 o 12 7 0 2580.68 2595.20 211.18 o 0 8 0 15075.32 15571.12 361.20 o 1 8 0 286.50 350.61 29.53 o 2 8 0 86.32 145.78 27.09 o 3 8 0 828.46 896.26 60.63 o 4 8 0 1455.90 1424.78 64.40 o 5 8 0 520.27 449.23 76.56 o 6 8 0 59.01 111.92 47.62 o 7 8 0 146.88 161.66 57.85 o 8 8 0 216.82 82.11 133.19 o 9 8 0 27.88 37.49 82.22 o 10 8 0 607.10 606.55 117.33 o 11 8 0 163.97 75.47 106.90 o 12 8 0 1029.22 1337.42 210.21 o 1 9 0 14122.52 15159.82 249.66 o 2 9 0 880.74 876.44 46.34 o 3 9 0 11338.44 11463.15 256.71 o 4 9 0 4470.90 4714.56 174.00 o 5 9 0 22363.90 21665.99 393.59 o 6 9 0 641.02 751.64 83.00 o 7 9 0 10299.38 9570.38 307.32 o 8 9 0 2790.24 2672.56 167.25 o 9 9 0 10103.13 10183.45 404.58 o 10 9 0 1717.24 1784.46 289.69 o 11 9 0 2994.77 2793.82 204.05 o 12 9 0 2829.70 2774.16 529.71 o 0 10 0 20359.95 20274.96 458.03 o 1 10 0 1809.00 1867.45 86.38 o 2 10 0 9062.60 9334.63 192.61 o 3 10 0 47.86 106.01 35.51 o 4 10 0 21445.54 21196.42 576.38 o 5 10 0 1653.59 1704.26 82.24 o 6 10 0 12878.41 12690.06 362.60 o 7 10 0 3158.02 2846.97 266.12 o 8 10 0 11990.72 11608.81 369.37 o 9 10 0 2340.56 2731.21 182.59 o 10 10 0 5902.56 6086.43 458.86 o 11 10 0 3443.41 3653.01 235.30 o 1 11 0 12.44 71.24 42.98 o 2 11 0 1174.66 1297.04 111.13 o 3 11 0 2129.72 2146.23 103.21 o 4 11 0 2599.52 2863.94 138.43 o 5 11 0 1024.47 1003.87 77.97 o 6 11 0 1153.91 928.92 100.26 o 7 11 0 1129.56 880.91 159.28 o 8 11 0 707.07 741.56 119.28 o 9 11 0 1551.84 1670.99 158.42 o 10 11 0 20.65 -121.76 121.76 o 11 11 0 83.65 108.84 132.74 o 0 12 0 38022.32 39589.50 1166.39 o 1 12 0 271.02 296.99 52.41 o 2 12 0 11506.71 11906.70 385.53 o 3 12 0 1061.81 1116.11 107.14 o 4 12 0 24684.10 12741.54 569.13 o 5 12 0 5428.27 5951.01 250.26 o 6 12 0 5074.87 5531.55 372.15 o 7 12 0 1036.39 1233.25 202.39 o 8 12 0 4552.60 4368.84 355.25 o 9 12 0 3158.06 3588.86 351.13 o 10 12 0 2700.85 2328.38 301.27 o 1 13 0 22750.43 23157.62 843.58 o 2 13 0 196.54 203.32 136.18 o 3 13 0 16151.05 16602.53 512.26 o 4 13 0 1969.10 1931.70 148.84 o 5 13 0 23675.88 24805.87 712.47 o 6 13 0 497.49 494.57 155.35 o 7 13 0 9420.00 9386.41 532.69 o 8 13 0 3991.87 4035.47 360.59 o 9 13 0 6691.05 6379.72 464.48 o 10 13 0 1055.57 1236.57 263.12 o 1 14 0 555.21 371.27 92.70 o 2 14 0 1126.89 1220.35 129.18 o 3 14 0 703.59 710.00 111.92 o 4 14 0 237.09 308.25 92.93 o 5 14 0 17.81 87.21 85.81 o 6 14 0 114.03 53.86 140.88 o 7 14 0 1399.01 1712.84 242.40 o 8 14 0 17.68 -29.32 142.10 o 9 14 0 202.58 362.92 180.23 o 2 15 0 13.93 -104.96 104.96 o 3 15 0 2802.26 3029.58 279.07 o 4 15 0 41.03 -77.51 77.51 o 5 15 0 4584.14 5070.14 364.66 o 6 15 0 72.59 303.54 164.44 o 7 15 0 3167.03 3898.64 352.36 o 8 15 0 941.25 1241.93 247.73 o 9 15 0 3059.60 2969.54 344.66 o 4 16 0 8022.96 8699.19 504.70 o 5 16 0 121.47 10.55 134.71 o 6 16 0 7550.30 7407.73 491.28 o 7 16 0 1344.98 1491.17 258.27 o 8 16 0 4877.12 3794.00 387.50 o 5 17 0 1911.23 1678.56 257.35 o 6 17 0 171.04 314.12 187.76 o 7 17 0 1221.16 1690.12 279.49 o -13 1 1 1300.25 1447.93 152.00 o -12 1 1 5862.44 5791.60 280.38 o -11 1 1 3816.50 3838.43 182.91 o -10 1 1 2912.84 2811.19 146.45 o -9 1 1 10801.83 10592.17 337.52 o -8 1 1 8303.87 8264.51 230.24 o -7 1 1 12592.83 12198.66 286.72 o -6 1 1 4305.79 4455.75 168.44 o -5 1 1 21840.02 21421.78 421.14 o -4 1 1 5706.14 5345.90 194.81 o -3 1 1 28397.99 28000.61 565.16 o -2 1 1 18773.06 16868.88 310.59 o -1 1 1 57856.93 64582.56 1624.85 o 0 1 1 17991.90 18170.56 580.71 o 1 1 1 78734.25 81493.65 1377.14 o 2 1 1 1868.01 1800.95 44.47 o 3 1 1 187390.73 183132.70 2778.50 o 4 1 1 4297.35 4216.09 169.75 o 5 1 1 59319.70 58376.58 1367.80 o 6 1 1 529.51 566.80 54.45 o 7 1 1 37739.73 37381.85 723.23 o 8 1 1 314.31 265.05 66.32 o 9 1 1 12167.48 12474.35 320.57 o 10 1 1 82.97 89.04 65.13 o 11 1 1 3812.09 4023.88 187.50 o 12 1 1 809.73 830.19 146.85 o 13 1 1 2279.56 2250.90 240.14 o -13 2 1 9719.83 10785.76 419.45 o -12 2 1 1603.62 1746.20 148.54 o -11 2 1 8498.45 8698.33 277.78 o -10 2 1 1280.32 1223.93 145.50 o -9 2 1 18012.27 17480.76 632.05 o -8 2 1 5229.42 5370.33 176.85 o -7 2 1 6390.08 6552.52 187.92 o -6 2 1 3318.97 3605.41 120.89 o -5 2 1 8014.12 8118.04 193.17 o -4 2 1 18558.36 18446.71 359.82 o -3 2 1 2771.32 2821.31 89.64 o -2 2 1 74219.74 73082.92 1270.44 o -1 2 1 24847.44 26364.97 545.30 o 0 2 1 56035.38 62547.79 1590.28 o 1 2 1 121.72 190.87 16.71 o 2 2 1 53447.41 53762.10 923.33 o 3 2 1 8213.40 8032.81 168.68 o 4 2 1 87112.88 87570.91 1534.86 o 5 2 1 789.25 894.02 56.61 o 6 2 1 13322.12 13535.00 300.58 o 7 2 1 1941.85 1853.19 95.48 o 8 2 1 32286.58 32713.46 658.70 o 9 2 1 1888.32 1959.62 117.16 o 10 2 1 4805.01 5028.66 212.41 o 11 2 1 682.86 593.70 118.96 o 12 2 1 7141.58 8112.07 292.94 o 13 2 1 643.51 319.50 145.86 o -13 3 1 2.29 -39.69 97.45 o -12 3 1 146.52 110.66 94.59 o -11 3 1 49.99 69.37 74.87 o -10 3 1 77.45 116.36 67.24 o -9 3 1 354.24 421.48 73.68 o -8 3 1 560.70 679.31 74.09 o -7 3 1 666.53 651.63 64.53 o -6 3 1 3825.14 4078.88 130.66 o -5 3 1 92.58 117.89 32.88 o -4 3 1 584.40 665.97 44.39 o -3 3 1 244.00 347.67 31.44 o -2 3 1 421.33 352.37 26.07 o -1 3 1 342.25 392.04 30.84 o 0 3 1 1737.90 1724.03 52.46 o 1 3 1 3619.81 3799.13 109.97 o 2 3 1 4734.88 4602.38 94.20 o 3 3 1 4252.87 4318.24 111.03 o 4 3 1 520.76 597.93 44.45 o 5 3 1 4280.24 4493.54 130.17 o 6 3 1 656.71 659.59 59.53 o 7 3 1 1567.87 1699.26 92.64 o 8 3 1 811.29 930.28 84.67 o 9 3 1 136.59 188.38 103.00 o 10 3 1 35.05 123.37 84.28 o 11 3 1 14.29 99.67 83.74 o 12 3 1 398.36 429.49 108.35 o 13 3 1 90.13 -39.47 169.10 o -13 4 1 4860.34 4881.78 235.83 o -12 4 1 1111.80 1234.75 134.47 o -11 4 1 2416.20 2652.79 265.25 o -10 4 1 2788.96 2750.28 160.19 o -9 4 1 8344.16 8204.82 282.40 o -8 4 1 10106.09 9803.40 260.21 o -7 4 1 3962.26 3623.13 132.30 o -6 4 1 2088.08 2188.70 74.72 o -5 4 1 15907.51 15989.55 293.20 o -4 4 1 5201.20 5120.09 113.13 o -3 4 1 15372.75 15034.54 289.23 o -2 4 1 986.90 1472.26 62.70 o -1 4 1 14694.85 14993.54 540.72 o 0 4 1 27531.52 28661.07 597.90 o 1 4 1 321.85 334.22 20.71 o 2 4 1 11720.21 12336.74 214.23 o 3 4 1 1222.56 1208.30 82.21 o 4 4 1 89757.29 90183.16 1581.06 o 5 4 1 54.69 47.71 30.60 o 6 4 1 12570.30 13099.78 296.67 o 7 4 1 1000.72 934.31 106.91 o 8 4 1 15578.02 15409.96 465.59 o 9 4 1 1806.31 1629.01 112.19 o 10 4 1 664.15 585.49 92.14 o 11 4 1 1184.03 1346.47 125.97 o 12 4 1 2907.34 3612.90 279.89 o -13 5 1 1402.49 1122.56 222.10 o -12 5 1 8603.28 8881.87 323.59 o -11 5 1 2695.46 3024.07 171.02 o -10 5 1 6382.74 6122.42 220.24 o -9 5 1 4944.62 4926.23 183.96 o -8 5 1 15180.28 15005.16 569.81 o -7 5 1 6580.79 6327.41 189.31 o -6 5 1 4204.88 4394.27 115.18 o -5 5 1 36432.86 34697.39 744.31 o -4 5 1 8545.61 8868.99 194.53 o -3 5 1 37297.40 37480.81 672.18 o -2 5 1 1133.70 1271.44 154.34 o -1 5 1 119956.91 118688.16 4043.24 o 0 5 1 27615.82 29023.22 462.24 o 1 5 1 68195.87 70781.09 1090.70 o 2 5 1 5146.80 5521.29 103.96 o 3 5 1 97532.14 98755.91 1382.05 o 4 5 1 578.15 601.68 36.89 o 5 5 1 27010.29 26865.30 535.46 o 6 5 1 19.73 59.23 39.60 o 7 5 1 32727.28 32582.48 663.76 o 8 5 1 508.69 376.82 68.56 o 9 5 1 19435.91 18378.30 511.30 o 10 5 1 251.30 101.95 61.67 o 11 5 1 6609.77 6631.71 293.61 o 12 5 1 448.60 467.03 137.08 o -12 6 1 93.81 122.79 116.27 o -11 6 1 442.59 396.38 99.06 o -10 6 1 342.81 363.75 86.23 o -9 6 1 1359.79 1329.50 105.59 o -8 6 1 1397.95 1282.73 117.01 o -7 6 1 2162.98 2218.23 109.59 o -6 6 1 3904.95 3953.39 142.91 o -5 6 1 1490.76 1475.38 69.52 o -4 6 1 3729.94 3537.50 177.50 o -3 6 1 3389.62 3325.92 163.56 o -2 6 1 13118.27 12011.70 544.32 o -1 6 1 13470.41 14261.35 272.13 o 0 6 1 24633.26 25345.49 411.68 o 1 6 1 46.25 60.16 18.73 o 2 6 1 4424.23 4165.11 103.90 o 3 6 1 583.82 591.05 35.48 o 4 6 1 13800.33 13485.69 226.64 o 5 6 1 3717.18 3753.55 167.47 o 6 6 1 5416.00 5792.17 171.11 o 7 6 1 107.54 69.48 47.60 o 8 6 1 2215.53 2192.33 120.12 o 9 6 1 2640.82 2647.43 138.94 o 10 6 1 823.32 712.40 119.85 o 11 6 1 54.32 -10.32 94.60 o 12 6 1 1065.24 1234.70 229.06 o -12 7 1 1684.97 1502.79 199.21 o -11 7 1 1788.77 1913.80 202.25 o -10 7 1 1482.28 1501.38 121.55 o -9 7 1 5788.40 5901.45 207.06 o -8 7 1 2676.89 2596.50 155.31 o -7 7 1 10814.98 10783.08 506.16 o -6 7 1 1616.23 1514.39 85.42 o -5 7 1 10518.65 10173.03 207.40 o -4 7 1 8486.82 8765.05 180.84 o -3 7 1 14296.63 13997.66 333.05 o -2 7 1 12339.41 13002.07 268.10 o -1 7 1 33626.07 34652.01 620.78 o 0 7 1 4295.66 4370.75 96.20 o 1 7 1 14379.37 14885.30 259.42 o 2 7 1 5077.87 5259.51 118.90 o 3 7 1 41696.93 40979.34 604.30 o 4 7 1 724.46 832.82 61.91 o 5 7 1 21875.76 22091.94 508.49 o 6 7 1 19.96 44.63 41.45 o 7 7 1 11462.50 11061.03 322.91 o 8 7 1 701.59 573.98 99.81 o 9 7 1 4274.23 4273.64 215.15 o 10 7 1 17.92 51.47 87.74 o 11 7 1 2125.11 2124.22 183.30 o 12 7 1 378.23 463.58 140.95 o -12 8 1 777.29 1146.67 164.85 o -11 8 1 4125.36 4443.58 251.44 o -10 8 1 3544.05 3456.81 206.07 o -9 8 1 12252.00 11980.03 381.46 o -8 8 1 5523.63 5310.39 187.94 o -7 8 1 7883.06 7933.27 225.02 o -6 8 1 14012.72 13895.90 276.00 o -5 8 1 19301.81 18948.25 346.50 o -4 8 1 20997.71 21177.08 413.54 o -3 8 1 5372.25 5269.14 126.32 o -2 8 1 22594.99 23129.64 394.86 o -1 8 1 7604.72 8000.19 159.27 o 0 8 1 54835.32 57984.48 1015.78 o 1 8 1 4009.77 4146.75 99.17 o 2 8 1 26160.76 26692.87 407.23 o 3 8 1 287.31 281.01 32.97 o 4 8 1 49856.64 49311.43 727.16 o 5 8 1 256.45 302.49 52.08 o 6 8 1 16042.79 15972.73 450.53 o 7 8 1 189.47 192.80 72.33 o 8 8 1 24796.47 23338.58 606.00 o 9 8 1 300.52 293.14 96.61 o 10 8 1 5276.72 4997.68 267.65 o 11 8 1 1083.35 1189.27 154.68 o 12 8 1 5258.61 5027.52 362.67 o -12 9 1 1396.07 1505.05 285.86 o -11 9 1 68.90 80.43 108.45 o -10 9 1 2511.65 2475.92 182.05 o -9 9 1 73.75 35.44 81.59 o -8 9 1 7007.85 6842.54 221.36 o -7 9 1 95.87 91.20 57.73 o -6 9 1 1388.16 1348.30 73.47 o -5 9 1 8144.30 8355.06 205.71 o -4 9 1 5414.23 5402.17 189.58 o -3 9 1 3070.61 2975.68 97.02 o -2 9 1 2111.50 2190.63 75.06 o -1 9 1 20750.05 20982.33 381.73 o 0 9 1 341.17 320.16 34.96 o 1 9 1 3913.91 4180.29 102.55 o 2 9 1 149.47 195.22 33.39 o 3 9 1 3165.72 3021.29 111.28 o 4 9 1 40.38 32.06 38.79 o 5 9 1 1741.51 1880.98 116.33 o 6 9 1 29.72 21.91 59.26 o 7 9 1 1834.36 1707.40 154.00 o 8 9 1 3.45 76.89 78.91 o 9 9 1 3818.04 3822.31 212.34 o 10 9 1 8.52 91.84 99.61 o 11 9 1 1224.74 1675.93 173.02 o -11 10 1 1559.75 1555.24 169.49 o -10 10 1 32.94 -84.93 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