#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228104.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228104_Fobs loop_ _publ_author_name 'Ru, Zong-Ling' _publ_section_title ; catena-Poly[(S)-2-methylpiperazine-1,4-diium [[trichloridobismuthate(III)]-di-\m-chlorido]] ; _journal_coeditor_code XU5013 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1079 _journal_volume 66 _journal_year 2010 _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 7.7190 _cell_length_b 10.8997 _cell_length_c 16.3022 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file xu5013Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zh in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.00 _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, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 35917.21 33480.71 1044.22 o 4 0 0 39895.11 37010.99 1241.53 o 6 0 0 22973.91 23004.71 1393.00 o 8 0 0 8840.55 8917.72 272.31 o 10 0 0 581.31 428.22 218.68 o 1 1 0 43062.49 43499.29 1662.64 o 2 1 0 17606.83 16565.61 477.33 o 3 1 0 74.76 80.73 13.45 o 4 1 0 10784.13 10296.17 340.08 o 5 1 0 28723.58 27671.56 838.48 o 6 1 0 96.69 124.73 18.90 o 7 1 0 10717.50 10986.55 462.80 o 8 1 0 2359.86 2327.35 156.81 o 9 1 0 85.88 104.07 30.07 o 10 1 0 1059.68 838.02 204.86 o 0 2 0 41810.16 42795.36 1072.93 o 1 2 0 20143.13 19119.34 540.67 o 2 2 0 7163.60 7016.73 219.77 o 3 2 0 55464.34 54645.75 1299.55 o 4 2 0 2191.84 2135.09 137.58 o 5 2 0 4550.00 4416.07 159.57 o 6 2 0 6414.37 6298.16 271.40 o 7 2 0 3088.08 3112.00 192.25 o 8 2 0 1655.85 1551.54 132.25 o 9 2 0 2959.80 2843.88 225.79 o 1 3 0 1873.17 1781.87 78.57 o 2 3 0 83178.80 77182.67 3957.69 o 3 3 0 92.84 150.19 23.24 o 4 3 0 5948.67 6543.56 307.02 o 5 3 0 669.91 701.22 52.89 o 6 3 0 44.68 39.33 51.31 o 7 3 0 373.65 403.15 41.15 o 8 3 0 2505.22 2555.01 203.37 o 9 3 0 29.11 84.62 48.18 o 0 4 0 194.11 250.49 44.36 o 1 4 0 4329.55 3993.01 157.19 o 2 4 0 310.67 327.93 30.60 o 3 4 0 26094.72 28135.74 780.51 o 4 4 0 164.57 245.84 34.47 o 5 4 0 4542.77 4668.18 259.14 o 6 4 0 1492.12 1516.37 93.93 o 7 4 0 1769.56 1902.87 167.21 o 8 4 0 159.52 201.34 39.89 o 9 4 0 2503.42 2556.92 272.70 o 1 5 0 21134.47 20657.93 497.26 o 2 5 0 13017.63 12570.80 410.58 o 3 5 0 111.97 126.86 25.61 o 4 5 0 4379.81 4637.75 177.71 o 5 5 0 8175.47 9317.34 365.53 o 6 5 0 3.69 76.07 20.80 o 7 5 0 2064.21 2456.18 210.79 o 8 5 0 1972.46 1997.42 201.28 o 9 5 0 43.63 103.98 77.25 o 0 6 0 53450.40 56558.65 1906.61 o 1 6 0 1533.92 1411.34 117.49 o 2 6 0 1175.40 1210.08 102.01 o 3 6 0 2859.58 2623.17 177.68 o 4 6 0 7547.65 8104.54 365.35 o 5 6 0 106.08 119.97 33.82 o 6 6 0 3308.26 3363.89 258.74 o 7 6 0 70.93 128.95 35.73 o 8 6 0 2609.19 2644.80 282.88 o 9 6 0 137.34 157.20 54.04 o 1 7 0 26831.81 27123.72 892.42 o 2 7 0 413.61 350.55 29.87 o 3 7 0 69.05 110.55 36.92 o 4 7 0 1557.03 1531.87 96.97 o 5 7 0 15726.91 16361.58 1139.38 o 6 7 0 46.98 132.01 43.87 o 7 7 0 5920.26 6644.44 646.58 o 8 7 0 332.68 483.35 94.39 o 0 8 0 28523.90 28875.33 1108.07 o 1 8 0 5672.29 5567.29 329.68 o 2 8 0 4105.47 4186.36 171.59 o 3 8 0 16671.69 17201.87 665.32 o 4 8 0 3263.15 3342.53 305.92 o 5 8 0 1349.85 1457.25 151.16 o 6 8 0 5995.20 6294.54 596.18 o 7 8 0 966.75 1143.82 112.78 o 8 8 0 1531.43 1327.47 151.58 o 1 9 0 4206.10 4152.98 252.59 o 2 9 0 31154.35 33311.70 1542.11 o 3 9 0 263.50 287.75 41.43 o 4 9 0 6754.31 7609.00 686.87 o 5 9 0 1850.49 1876.43 149.52 o 6 9 0 41.76 98.52 63.96 o 7 9 0 432.16 390.62 64.23 o 0 10 0 85.25 44.57 35.80 o 1 10 0 4401.59 4394.00 293.60 o 2 10 0 122.21 178.51 46.06 o 3 10 0 20937.03 25653.39 1014.34 o 4 10 0 86.61 179.00 68.86 o 5 10 0 4484.53 4860.68 406.34 o 6 10 0 381.13 284.56 133.61 o 7 10 0 1644.30 1458.97 150.46 o 1 11 0 5631.28 6303.37 588.37 o 2 11 0 10701.67 10936.74 408.26 o 3 11 0 9.65 179.90 45.43 o 4 11 0 4899.54 5152.69 497.45 o 5 11 0 2277.93 2258.58 252.53 o 6 11 0 26.12 40.42 81.16 o 0 12 0 12243.06 12271.83 1725.29 o 1 12 0 1066.72 1049.98 109.24 o 2 12 0 745.77 969.80 121.63 o 3 12 0 2356.37 2193.58 222.03 o 4 12 0 1698.76 1587.49 188.45 o 5 12 0 199.88 107.48 64.81 o 1 13 0 4494.31 4452.84 468.01 o 2 13 0 23.46 76.96 85.47 o 3 13 0 125.12 146.66 56.84 o 0 14 0 6277.29 5978.43 609.47 o 1 14 0 156.92 237.78 89.51 o 1 0 1 3244.30 3127.88 128.24 o 2 0 1 35444.79 34714.10 821.80 o 3 0 1 4934.33 4644.73 185.16 o 4 0 1 83946.34 75965.49 2516.68 o 5 0 1 676.33 572.52 48.62 o 6 0 1 2.05 10.17 25.83 o 7 0 1 929.36 884.67 67.46 o 8 0 1 15019.24 15365.40 533.64 o 9 0 1 1395.60 1270.03 114.12 o 10 0 1 2436.07 2750.71 287.81 o -9 1 1 7082.46 7324.12 550.90 o -8 1 1 1364.60 1233.52 121.29 o -7 1 1 2235.87 2293.17 175.52 o -6 1 1 3307.34 3862.94 213.20 o -5 1 1 12966.23 12777.46 399.00 o -4 1 1 10627.12 10169.94 305.58 o -3 1 1 50875.39 49620.46 1138.45 o -2 1 1 3373.74 2878.70 109.60 o -1 1 1 19504.68 20093.21 1497.44 o 1 1 1 20896.56 21663.83 1056.79 o 2 1 1 4673.59 4754.07 217.09 o 3 1 1 50415.05 49982.61 1330.79 o 4 1 1 11561.26 10569.73 390.80 o 5 1 1 12362.84 11471.68 372.42 o 6 1 1 3718.33 3785.06 168.44 o 7 1 1 1899.98 1853.44 116.86 o 8 1 1 1217.87 1272.23 121.08 o 9 1 1 7186.54 7836.36 524.24 o -9 2 1 162.50 196.90 39.79 o -8 2 1 2734.82 2632.55 272.27 o -7 2 1 9577.75 10434.96 627.08 o -6 2 1 6883.61 6605.18 225.70 o -5 2 1 13058.58 12565.50 420.36 o -4 2 1 13731.42 13585.54 480.51 o -3 2 1 256.76 331.48 29.15 o -2 2 1 31186.19 29069.35 1356.61 o -1 2 1 34968.46 35672.74 847.78 o 0 2 1 13254.67 13328.13 350.78 o 1 2 1 37960.76 38134.27 903.54 o 2 2 1 28042.26 26664.20 565.26 o 3 2 1 361.16 415.81 31.62 o 4 2 1 14299.62 14044.71 417.36 o 5 2 1 11400.62 10904.75 382.49 o 6 2 1 7277.84 7342.80 306.42 o 7 2 1 9902.31 10554.13 457.18 o 8 2 1 2715.47 2765.62 167.00 o 9 2 1 119.56 119.55 27.78 o -9 3 1 308.40 249.10 53.13 o -8 3 1 1039.00 1139.75 135.94 o -7 3 1 2247.85 2250.09 189.17 o -6 3 1 29607.11 33125.62 1855.82 o -5 3 1 2916.19 2811.89 143.68 o -4 3 1 2494.90 2400.44 167.66 o -3 3 1 2730.90 2772.49 154.80 o -2 3 1 29652.23 29736.21 798.98 o -1 3 1 9531.06 8882.74 285.41 o 0 3 1 11367.23 11452.99 361.90 o 1 3 1 9571.90 9206.13 272.31 o 2 3 1 33374.61 32463.33 752.42 o 3 3 1 2569.77 2758.26 134.56 o 4 3 1 1446.17 1464.61 101.54 o 5 3 1 2136.08 2257.93 110.17 o 6 3 1 29817.80 32580.88 1121.73 o 7 3 1 2211.08 2220.60 144.52 o 8 3 1 1437.43 1513.43 114.78 o 9 3 1 318.84 310.00 47.39 o -9 4 1 197.76 254.78 63.61 o -8 4 1 277.50 314.10 66.29 o -7 4 1 7583.39 8883.81 585.28 o -6 4 1 2333.70 2253.34 169.60 o -5 4 1 10652.89 11492.39 349.09 o -4 4 1 692.01 738.34 65.74 o -3 4 1 1384.60 1424.26 120.59 o -2 4 1 4370.06 4166.44 193.09 o -1 4 1 22208.74 20946.55 512.96 o 0 4 1 2238.46 2546.15 139.12 o 1 4 1 23935.17 23681.48 520.63 o 2 4 1 4363.66 4125.05 164.67 o 3 4 1 1625.22 1625.78 92.18 o 4 4 1 1131.52 1270.29 93.09 o 5 4 1 9429.64 9905.25 270.84 o 6 4 1 2177.36 2059.23 102.11 o 7 4 1 7280.66 8299.21 511.11 o 8 4 1 197.05 188.26 38.65 o 9 4 1 226.06 205.29 63.49 o -9 5 1 3113.40 3172.30 361.69 o -8 5 1 879.63 854.29 121.88 o -7 5 1 1633.31 1683.12 143.37 o -6 5 1 6109.80 6241.64 412.42 o -5 5 1 4258.07 5073.93 237.42 o -4 5 1 4761.34 5014.77 272.86 o -3 5 1 12027.22 11480.07 369.80 o -2 5 1 6362.27 6621.41 242.21 o -1 5 1 6833.48 6408.25 276.68 o 0 5 1 20159.08 20069.38 525.42 o 1 5 1 7789.55 7767.10 269.33 o 2 5 1 4629.16 4261.54 178.76 o 3 5 1 12178.99 12832.08 523.56 o 4 5 1 4385.07 4181.56 172.29 o 5 5 1 4525.38 4460.23 234.19 o 6 5 1 6286.43 7269.29 421.62 o 7 5 1 1854.75 2080.44 203.68 o 8 5 1 1133.85 1315.09 153.61 o 9 5 1 3110.24 3115.54 492.15 o -9 6 1 690.79 762.57 132.63 o -8 6 1 5930.89 6466.81 597.39 o -7 6 1 737.49 675.03 144.15 o -6 6 1 1390.11 1555.85 146.89 o -5 6 1 1650.09 1816.58 127.04 o -4 6 1 28456.33 30802.07 853.74 o -3 6 1 2169.41 2223.12 120.35 o -2 6 1 5362.72 5128.67 375.74 o -1 6 1 581.55 603.69 51.64 o 0 6 1 1988.62 1987.70 162.30 o 1 6 1 1052.64 1063.15 89.55 o 2 6 1 7976.80 7879.39 281.81 o 3 6 1 1781.11 1715.72 125.96 o 4 6 1 27536.62 28363.00 1102.47 o 5 6 1 1354.59 1392.06 116.26 o 6 6 1 1278.87 1370.16 145.57 o 7 6 1 552.17 710.11 100.52 o 8 6 1 6135.86 7144.95 662.22 o 9 6 1 774.79 842.85 182.04 o -8 7 1 1194.97 1104.67 157.99 o -7 7 1 1209.11 1179.92 106.18 o -6 7 1 610.57 660.24 87.14 o -5 7 1 3506.92 3640.13 311.08 o -4 7 1 5162.39 5653.63 282.52 o -3 7 1 22019.69 23232.51 626.61 o -2 7 1 1702.99 1722.68 120.38 o -1 7 1 9925.46 9516.77 308.08 o 0 7 1 4140.62 4062.72 273.75 o 1 7 1 11534.97 11189.87 356.97 o 2 7 1 1829.24 1854.98 83.82 o 3 7 1 22445.46 23142.21 695.66 o 4 7 1 5075.35 5163.10 406.10 o 5 7 1 2798.69 3018.06 176.67 o 6 7 1 491.89 548.23 82.26 o 7 7 1 1351.22 1361.15 139.12 o 8 7 1 1254.17 1302.75 159.00 o -8 8 1 2077.36 2104.62 222.48 o -7 8 1 4303.33 4614.09 484.59 o -6 8 1 500.80 515.72 82.03 o -5 8 1 4356.76 4607.53 447.05 o -4 8 1 9226.64 9572.96 483.91 o -3 8 1 3101.04 3052.66 185.50 o -2 8 1 8422.12 8171.47 355.17 o -1 8 1 10493.36 10328.95 293.76 o 0 8 1 148.31 173.68 33.82 o 1 8 1 9848.88 9730.80 279.70 o 2 8 1 8140.43 7839.79 352.46 o 3 8 1 3432.36 3381.73 224.42 o 4 8 1 8689.37 9071.54 531.23 o 5 8 1 4950.94 5512.29 647.20 o 6 8 1 518.21 590.19 80.57 o 7 8 1 4359.93 4182.65 428.00 o 8 8 1 2465.91 2160.38 284.56 o -7 9 1 1170.57 1100.34 126.94 o -6 9 1 13041.70 14599.26 1096.41 o -5 9 1 2059.79 2271.00 195.07 o -4 9 1 2436.31 2466.04 228.10 o -3 9 1 2751.20 2975.00 213.64 o -2 9 1 9299.91 9276.69 423.64 o -1 9 1 2724.88 2519.65 153.99 o 0 9 1 11472.11 11964.65 430.57 o 1 9 1 2444.27 2325.99 150.74 o 2 9 1 9451.69 9795.02 516.77 o 3 9 1 2743.00 2606.22 195.87 o 4 9 1 3242.61 3196.43 270.78 o 5 9 1 1822.38 1719.04 139.16 o 6 9 1 13197.04 14036.21 1269.93 o 7 9 1 1139.23 1246.36 144.89 o -7 10 1 4451.51 4987.89 702.69 o -6 10 1 1408.78 1469.86 145.18 o -5 10 1 6246.38 6898.09 620.01 o -4 10 1 154.38 191.28 68.50 o -3 10 1 482.21 435.28 58.70 o -2 10 1 1588.55 1514.08 131.80 o -1 10 1 15910.41 17155.00 819.70 o 0 10 1 690.88 755.47 68.51 o 1 10 1 17072.75 17886.94 950.73 o 2 10 1 1366.21 1268.96 118.00 o 3 10 1 542.48 505.72 127.61 o 4 10 1 139.87 216.59 53.63 o 5 10 1 5759.02 5950.57 547.31 o 6 10 1 1439.70 1610.24 200.12 o 7 10 1 4582.36 5560.20 613.39 o -6 11 1 5017.64 5186.39 374.79 o -5 11 1 1049.31 1068.49 175.56 o -4 11 1 1987.87 2033.94 203.59 o -3 11 1 2140.25 2088.91 230.81 o -2 11 1 3669.77 3606.33 372.19 o -1 11 1 956.79 969.33 98.36 o 0 11 1 8784.01 9400.40 667.21 o 1 11 1 1008.88 1008.04 110.77 o 2 11 1 3461.06 3311.02 274.71 o 3 11 1 2243.45 2356.67 215.48 o 4 11 1 1659.15 1684.57 198.79 o 5 11 1 1375.96 1404.32 152.42 o 6 11 1 5101.40 4601.06 463.79 o -5 12 1 1351.80 1294.11 143.33 o -4 12 1 5587.83 5248.75 534.55 o -3 12 1 770.66 769.59 84.46 o -2 12 1 2594.98 2696.63 266.58 o -1 12 1 1763.37 1816.66 162.94 o 0 12 1 78.45 161.76 42.56 o 1 12 1 1800.22 1689.68 140.50 o 2 12 1 2451.69 2482.35 230.28 o 3 12 1 556.98 480.25 61.54 o 4 12 1 6024.56 5939.68 506.15 o 5 12 1 1296.20 1361.65 170.34 o -3 13 1 5041.95 5247.33 550.54 o -2 13 1 351.99 222.19 71.63 o -1 13 1 2307.06 2211.08 185.46 o 0 13 1 1.21 139.16 53.99 o 1 13 1 2190.88 1955.79 207.81 o 2 13 1 181.16 195.20 115.77 o 3 13 1 5240.81 5506.10 614.47 o -1 14 1 590.61 216.68 88.98 o 0 14 1 81.44 199.34 85.58 o 1 14 1 495.36 472.47 136.10 o 0 0 2 55993.65 60862.28 1840.73 o 1 0 2 53804.38 52474.62 1378.33 o 2 0 2 635.27 594.40 43.28 o 3 0 2 64.37 92.75 14.69 o 4 0 2 9591.88 9023.70 303.54 o 5 0 2 12969.12 12676.05 436.59 o 6 0 2 5079.96 4720.66 139.37 o 7 0 2 2358.27 2410.12 163.22 o 8 0 2 2016.31 2010.18 152.43 o 9 0 2 3.41 36.55 49.23 o -9 1 2 530.14 392.19 44.49 o -8 1 2 2092.68 2214.35 202.22 o -7 1 2 7187.34 7795.46 455.90 o -6 1 2 1028.72 1052.48 91.37 o -5 1 2 12884.82 13107.61 400.07 o -4 1 2 7138.32 7161.13 244.15 o -3 1 2 7075.28 6743.99 205.35 o -2 1 2 720.43 914.61 89.53 o -1 1 2 46330.77 47448.09 1084.28 o 0 1 2 20706.75 21020.43 1188.89 o 1 1 2 44069.70 45633.90 978.61 o 2 1 2 392.99 523.23 37.87 o 3 1 2 6235.44 6202.93 250.28 o 4 1 2 6242.38 5880.30 257.48 o 5 1 2 13139.11 12558.39 389.24 o 6 1 2 1400.91 1286.79 86.35 o 7 1 2 7436.29 7414.38 367.31 o 8 1 2 2282.66 2302.43 126.36 o 9 1 2 423.70 404.99 72.98 o -9 2 2 1959.16 2116.10 203.39 o -8 2 2 2443.09 2280.57 207.14 o -7 2 2 1651.50 1597.29 201.31 o -6 2 2 10318.44 10616.81 599.19 o -5 2 2 3745.04 3784.44 168.05 o -4 2 2 8236.52 8083.90 327.25 o -3 2 2 19046.69 17427.08 718.22 o -2 2 2 58044.20 52855.19 2224.35 o -1 2 2 10843.89 11126.28 350.00 o 0 2 2 28243.08 28177.60 780.47 o 1 2 2 9753.50 10067.75 318.23 o 2 2 2 59644.20 55757.87 2647.54 o 3 2 2 19099.67 18867.77 486.38 o 4 2 2 9441.76 9381.88 269.89 o 5 2 2 3977.26 4129.35 145.08 o 6 2 2 10231.50 10509.24 368.27 o 7 2 2 933.32 882.52 67.35 o 8 2 2 2086.74 2011.99 121.07 o 9 2 2 1854.48 1844.13 192.16 o -9 3 2 1880.72 1677.72 233.19 o -8 3 2 2340.81 2211.36 194.91 o -7 3 2 2105.02 2158.06 245.85 o -6 3 2 117.88 121.00 43.92 o -5 3 2 3062.97 3066.81 133.04 o -4 3 2 9138.82 9129.37 340.65 o -3 3 2 27318.79 27696.47 927.51 o -2 3 2 54895.11 53743.79 2827.59 o -1 3 2 15555.03 15042.36 475.98 o 0 3 2 739.21 720.70 53.30 o 1 3 2 13298.01 12985.86 389.36 o 2 3 2 51163.11 48204.68 1214.06 o 3 3 2 27308.62 27816.99 920.05 o 4 3 2 9513.21 9764.15 305.40 o 5 3 2 3693.83 3608.66 113.97 o 6 3 2 189.91 201.73 29.33 o 7 3 2 2000.71 1989.52 143.68 o 8 3 2 2204.82 2167.62 176.50 o 9 3 2 1770.84 1510.40 136.58 o -9 4 2 3376.77 3670.55 406.08 o -8 4 2 835.15 880.61 94.78 o -7 4 2 2981.68 2868.16 227.29 o -6 4 2 2103.83 2078.97 166.66 o -5 4 2 7274.22 7591.27 386.88 o -4 4 2 3390.57 3457.56 231.22 o -3 4 2 30093.51 29299.76 1466.07 o -2 4 2 30244.98 30874.43 797.53 o -1 4 2 12747.69 12412.49 397.39 o 0 4 2 2099.61 2142.43 128.32 o 1 4 2 11476.68 11223.47 330.14 o 2 4 2 30443.99 28939.46 751.08 o 3 4 2 29427.37 29189.37 659.91 o 4 4 2 3735.16 3791.24 190.82 o 5 4 2 7921.71 8289.88 412.78 o 6 4 2 2398.01 2383.10 204.82 o 7 4 2 2956.68 3179.28 237.09 o 8 4 2 919.11 970.23 104.44 o 9 4 2 3258.07 2747.72 347.77 o -9 5 2 826.91 839.75 119.75 o -8 5 2 3273.28 3939.51 367.58 o -7 5 2 3564.77 3950.19 378.76 o -6 5 2 2278.55 2434.52 139.42 o -5 5 2 8051.87 8739.73 365.17 o -4 5 2 11420.73 12356.31 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