#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/37/2223710.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_2223710_Fobs loop_ _publ_author_name 'K\"arn\"a, Minna' 'Lahtinen, Manu' 'Valkonen, Jussi' _publ_section_title ; 1,1,4,4-Tetramethylpiperazinediium dibromide ; _journal_coeditor_code CV2642 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2952 _journal_volume 65 _journal_year 2009 _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 92.792 _cell_angle_gamma 90.000 _cell_length_a 5.8769 _cell_length_b 8.4584 _cell_length_c 11.1997 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.7510 _[local]_cod_data_source_file cv2642Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xsTBT052-6 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.16 _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 0 378.67 483.71 30.37 o 2 0 0 760.65 785.56 29.18 o 3 0 0 345.08 359.11 12.61 o 4 0 0 5012.84 5256.19 187.91 o 5 0 0 4857.73 4958.38 173.22 o 6 0 0 1375.72 1335.64 87.18 o 7 0 0 215.92 197.63 35.14 o 1 1 0 190.25 200.78 5.54 o 2 1 0 109.29 108.62 4.73 o 3 1 0 8.57 14.60 3.64 o 4 1 0 17.81 18.92 5.58 o 5 1 0 26.66 15.30 8.20 o 6 1 0 145.44 155.10 13.01 o 7 1 0 22.07 15.19 14.81 o 0 2 0 8406.83 7599.62 223.97 o 1 2 0 13370.09 11857.46 203.00 o 2 2 0 466.66 455.21 9.51 o 3 2 0 1169.31 1131.64 24.26 o 4 2 0 3542.60 3634.85 85.75 o 5 2 0 4071.85 4269.21 140.44 o 6 2 0 2075.41 2120.80 72.80 o 7 2 0 2.45 -7.56 12.17 o 1 3 0 672.39 682.83 12.59 o 2 3 0 633.90 617.11 12.88 o 3 3 0 102.84 103.12 5.90 o 4 3 0 338.73 335.29 12.77 o 5 3 0 0.40 0.42 11.01 o 6 3 0 182.71 172.81 26.66 o 7 3 0 50.93 43.50 14.45 o 0 4 0 8115.35 8072.62 164.69 o 1 4 0 4919.90 4875.63 70.00 o 2 4 0 458.25 439.73 10.02 o 3 4 0 324.73 295.96 9.49 o 4 4 0 4081.06 4158.38 81.72 o 5 4 0 2324.29 2474.53 84.50 o 6 4 0 1084.28 1145.27 55.75 o 7 4 0 136.88 132.89 16.86 o 1 5 0 279.86 286.12 6.86 o 2 5 0 2018.73 1989.34 34.64 o 3 5 0 136.46 142.30 7.13 o 4 5 0 536.46 527.95 17.52 o 5 5 0 3.57 2.29 10.53 o 6 5 0 369.17 356.60 18.96 o 7 5 0 142.24 129.29 31.88 o 0 6 0 3286.61 3331.87 70.66 o 1 6 0 2593.59 2581.56 41.25 o 2 6 0 809.12 842.16 17.59 o 3 6 0 1259.70 1335.74 30.91 o 4 6 0 897.11 887.25 28.56 o 5 6 0 2207.52 2100.54 86.62 o 6 6 0 469.54 364.94 45.63 o 1 7 0 809.21 820.23 16.71 o 2 7 0 539.59 533.64 14.24 o 3 7 0 1476.89 1484.74 36.40 o 4 7 0 180.74 163.83 17.05 o 5 7 0 14.85 34.14 22.04 o 6 7 0 106.42 103.74 21.04 o 0 8 0 826.28 879.03 19.62 o 1 8 0 1920.38 2004.76 40.10 o 2 8 0 77.90 80.39 8.84 o 3 8 0 206.33 184.95 14.86 o 4 8 0 891.11 1037.49 57.10 o 5 8 0 641.82 586.11 57.84 o 1 9 0 128.78 139.52 19.49 o 2 9 0 1511.21 1502.16 84.59 o 3 9 0 764.15 828.14 50.92 o 4 9 0 79.52 87.38 16.65 o 0 10 0 593.07 610.36 49.07 o 1 10 0 470.44 464.37 27.14 o 2 10 0 33.00 27.00 9.28 o 3 10 0 57.65 64.75 21.36 o 1 11 0 409.07 386.18 32.17 o -7 1 1 1123.79 1258.22 56.13 o -6 1 1 580.95 612.40 30.45 o -5 1 1 150.46 154.59 19.13 o -4 1 1 4042.70 4047.05 84.04 o -3 1 1 7923.10 7690.16 108.92 o -2 1 1 10266.13 9636.95 141.61 o -1 1 1 37.12 59.27 2.92 o 0 1 1 28.57 52.02 2.88 o 1 1 1 10831.86 10282.19 189.19 o 2 1 1 15117.85 14078.74 271.69 o 3 1 1 4766.98 4632.10 95.67 o 4 1 1 287.62 295.90 13.64 o 5 1 1 389.34 390.09 15.46 o 6 1 1 2250.65 2297.34 97.10 o 7 1 1 2015.12 1995.96 112.83 o -7 2 1 133.30 119.51 15.37 o -6 2 1 1.82 -1.67 11.56 o -5 2 1 255.45 249.35 17.97 o -4 2 1 78.03 71.08 6.00 o -3 2 1 13.16 12.97 2.44 o -2 2 1 99.29 109.72 3.29 o -1 2 1 167.34 176.79 3.87 o 0 2 1 431.71 464.30 8.82 o 1 2 1 77.79 82.49 2.55 o 2 2 1 206.55 205.92 9.46 o 3 2 1 386.82 389.12 11.55 o 4 2 1 207.44 197.79 17.09 o 5 2 1 2.23 11.49 9.82 o 6 2 1 339.99 351.49 18.13 o 7 2 1 61.17 62.25 24.57 o -7 3 1 1206.43 1203.33 74.11 o -6 3 1 422.28 489.48 47.38 o -5 3 1 292.27 277.06 14.14 o -4 3 1 1811.35 1765.87 49.17 o -3 3 1 9282.58 8937.84 144.04 o -2 3 1 3585.28 3464.70 47.16 o -1 3 1 1906.08 1992.00 30.33 o 0 3 1 817.82 833.55 18.25 o 1 3 1 6632.43 6517.33 92.34 o 2 3 1 10623.33 10405.66 180.47 o 3 3 1 2334.02 2244.37 46.68 o 4 3 1 943.69 925.41 27.06 o 5 3 1 874.25 891.25 30.57 o 6 3 1 1451.99 1393.55 61.86 o 7 3 1 1626.57 1668.92 83.75 o -7 4 1 106.47 90.60 17.43 o -6 4 1 242.04 239.23 18.31 o -5 4 1 52.06 59.87 5.46 o -4 4 1 1231.67 1246.65 26.54 o -3 4 1 235.64 235.48 7.74 o -2 4 1 322.20 327.35 7.17 o -1 4 1 192.13 201.93 7.80 o 0 4 1 1653.50 1660.48 28.36 o 1 4 1 471.55 489.69 8.80 o 2 4 1 0.85 4.18 2.94 o 3 4 1 549.35 556.14 16.58 o 4 4 1 235.99 233.19 7.48 o 5 4 1 379.28 336.98 26.24 o 6 4 1 110.08 113.65 15.87 o 7 4 1 1.85 -13.29 15.60 o -7 5 1 921.41 898.97 89.95 o -6 5 1 291.45 266.16 51.72 o -5 5 1 89.93 93.36 15.99 o -4 5 1 2582.07 2617.21 61.63 o -3 5 1 2200.34 2205.56 46.65 o -2 5 1 5036.88 5078.55 79.60 o -1 5 1 869.00 821.88 14.53 o 0 5 1 1236.70 1230.34 20.81 o 1 5 1 3484.14 3527.47 64.40 o 2 5 1 3355.80 3340.22 60.74 o 3 5 1 4165.75 4259.74 113.75 o 4 5 1 19.58 24.20 12.81 o 5 5 1 149.75 141.97 19.37 o 6 5 1 1369.80 1419.73 60.01 o -6 6 1 206.04 257.85 37.18 o -5 6 1 746.63 716.14 27.63 o -4 6 1 246.35 215.62 14.21 o -3 6 1 0.06 1.45 4.25 o -2 6 1 299.07 299.52 8.64 o -1 6 1 1197.94 1265.93 25.46 o 0 6 1 1265.07 1239.27 22.18 o 1 6 1 367.88 365.14 8.78 o 2 6 1 61.33 63.07 8.01 o 3 6 1 712.69 706.99 19.64 o 4 6 1 662.02 665.76 52.84 o 5 6 1 260.20 281.35 19.44 o 6 6 1 345.80 352.98 26.27 o -6 7 1 56.23 43.07 16.80 o -5 7 1 39.01 19.93 22.20 o -4 7 1 928.47 986.90 38.57 o -3 7 1 2063.44 2068.35 48.91 o -2 7 1 1449.51 1475.86 33.82 o -1 7 1 610.30 603.91 13.73 o 0 7 1 420.65 427.15 8.38 o 1 7 1 2172.95 2147.36 41.40 o 2 7 1 1474.77 1542.36 35.07 o 3 7 1 1789.84 1714.90 37.92 o 4 7 1 141.01 125.52 9.78 o 5 7 1 279.91 282.34 23.80 o 6 7 1 714.21 647.94 65.78 o -5 8 1 631.13 589.54 58.93 o -4 8 1 153.61 146.15 25.61 o -3 8 1 34.50 30.00 9.75 o -2 8 1 427.36 419.61 20.65 o -1 8 1 1074.38 1090.19 22.10 o 0 8 1 1261.46 1269.79 24.33 o 1 8 1 415.89 442.30 10.25 o 2 8 1 10.15 15.43 6.87 o 3 8 1 157.35 152.24 10.73 o 4 8 1 896.36 976.01 54.78 o 5 8 1 610.89 622.93 55.51 o -4 9 1 321.81 297.97 29.99 o -3 9 1 948.23 968.02 51.86 o -2 9 1 505.11 544.31 24.71 o -1 9 1 443.52 430.98 19.48 o 0 9 1 483.25 452.29 18.96 o 1 9 1 377.46 402.79 17.29 o 2 9 1 1120.58 1148.99 59.49 o 3 9 1 532.83 534.68 37.75 o 4 9 1 56.16 78.94 17.85 o -3 10 1 22.37 33.29 12.70 o -2 10 1 212.26 260.19 18.49 o -1 10 1 1086.62 1076.05 49.18 o 0 10 1 791.18 700.63 25.22 o 1 10 1 315.69 302.75 16.30 o 2 10 1 8.30 16.85 8.57 o 3 10 1 127.70 111.70 15.82 o -1 11 1 2.84 11.39 10.89 o 0 11 1 1.19 3.48 9.77 o 1 11 1 351.45 349.88 21.70 o -7 0 2 1013.08 988.13 76.74 o -6 0 2 3977.25 4462.22 240.34 o -5 0 2 2068.08 2119.44 94.77 o -4 0 2 1161.60 1127.88 54.60 o -3 0 2 121.67 105.26 5.12 o -2 0 2 8920.04 8309.10 126.76 o -1 0 2 25330.85 17975.86 475.79 o 0 0 2 849.63 982.59 23.91 o 1 0 2 7505.72 6915.07 238.12 o 2 0 2 1741.96 1597.05 68.09 o 3 0 2 5574.19 5181.30 194.37 o 4 0 2 6078.11 6048.48 335.33 o 5 0 2 2579.76 2705.15 136.62 o 6 0 2 223.23 156.24 24.48 o 7 0 2 483.75 461.49 35.16 o -7 1 2 109.94 98.20 17.38 o -6 1 2 66.31 92.84 12.33 o -5 1 2 3.01 -5.72 6.04 o -4 1 2 45.72 52.62 4.49 o -3 1 2 52.39 58.49 3.08 o -2 1 2 186.58 196.28 4.17 o -1 1 2 231.29 242.27 4.51 o 0 1 2 14.55 16.90 1.18 o 1 1 2 166.28 175.48 4.73 o 2 1 2 35.31 32.69 3.93 o 3 1 2 29.87 45.96 5.76 o 4 1 2 8.56 5.74 4.79 o 5 1 2 94.91 87.66 15.77 o 6 1 2 7.07 9.45 14.60 o 7 1 2 60.65 54.97 22.26 o -7 2 2 1633.03 1681.48 105.14 o -6 2 2 1787.78 1777.40 116.19 o -5 2 2 3514.89 3524.80 102.65 o -4 2 2 825.66 818.73 22.81 o -3 2 2 842.58 822.11 13.37 o -2 2 2 3525.21 3430.96 47.50 o -1 2 2 15025.00 13397.94 208.51 o 0 2 2 13064.70 11649.47 215.68 o 1 2 2 273.47 297.72 6.35 o 2 2 2 137.37 174.29 5.29 o 3 2 2 6728.92 6846.92 137.41 o 4 2 2 6109.82 6170.21 181.18 o 5 2 2 1714.21 1765.57 48.04 o 6 2 2 211.33 241.75 23.04 o 7 2 2 157.22 133.03 33.52 o -7 3 2 104.89 103.80 15.69 o -6 3 2 3.14 -2.54 9.69 o -5 3 2 344.80 346.93 15.50 o -4 3 2 6.89 5.58 5.86 o -3 3 2 734.86 734.69 15.50 o -2 3 2 927.19 960.16 14.92 o -1 3 2 755.07 791.59 14.04 o 0 3 2 20.69 20.40 1.61 o 1 3 2 492.87 483.34 8.40 o 2 3 2 322.05 306.00 7.50 o 3 3 2 332.52 329.01 10.02 o 4 3 2 8.68 -2.37 4.75 o 5 3 2 331.72 338.14 14.18 o 6 3 2 41.19 70.12 11.80 o 7 3 2 59.42 75.25 17.26 o -7 4 2 451.41 468.72 49.67 o -6 4 2 2346.72 2358.80 126.28 o -5 4 2 2178.70 2187.67 67.45 o -4 4 2 372.38 399.85 17.92 o -3 4 2 88.06 86.07 4.73 o -2 4 2 5431.27 5480.18 92.04 o -1 4 2 5024.79 4937.60 82.24 o 0 4 2 5478.46 5431.59 99.03 o 1 4 2 1587.99 1644.61 27.29 o 2 4 2 1112.14 1100.53 23.29 o 3 4 2 3709.89 3719.22 84.85 o 4 4 2 2745.47 2843.02 72.22 o 5 4 2 2539.39 2552.00 78.65 o 6 4 2 40.37 48.48 18.53 o 7 4 2 200.35 199.96 43.11 o -6 5 2 2.25 -0.88 11.26 o -5 5 2 240.17 178.34 30.54 o -4 5 2 318.68 334.07 15.57 o -3 5 2 1153.59 1175.65 30.42 o -2 5 2 209.83 217.84 5.66 o -1 5 2 20.68 23.41 2.70 o 0 5 2 511.69 502.82 14.34 o 1 5 2 1029.90 1040.25 19.01 o 2 5 2 489.22 526.03 12.28 o 3 5 2 815.36 807.33 32.13 o 4 5 2 19.62 17.51 7.62 o 5 5 2 312.24 312.97 16.64 o 6 5 2 130.85 123.65 16.03 o -6 6 2 1197.43 1258.66 126.79 o -5 6 2 1206.31 1186.71 43.77 o -4 6 2 663.21 701.05 32.66 o -3 6 2 506.45 525.84 17.11 o -2 6 2 1593.22 1621.92 34.89 o -1 6 2 3603.18 3706.02 62.84 o 0 6 2 2824.58 2848.61 51.51 o 1 6 2 844.71 845.92 19.09 o 2 6 2 1244.68 1277.10 26.13 o 3 6 2 895.51 958.04 27.72 o 4 6 2 2894.54 2869.37 82.47 o 5 6 2 769.58 794.91 49.51 o 6 6 2 162.21 168.89 53.21 o -6 7 2 0.37 48.66 26.78 o -5 7 2 218.46 243.72 44.87 o -4 7 2 562.69 607.27 43.38 o -3 7 2 809.09 862.38 30.53 o -2 7 2 824.80 835.07 19.87 o -1 7 2 107.03 110.28 3.81 o 0 7 2 131.97 139.97 5.45 o 1 7 2 1307.10 1338.67 25.96 o 2 7 2 1439.10 1453.80 34.80 o 3 7 2 64.82 76.23 9.36 o 4 7 2 66.79 61.46 13.19 o 5 7 2 260.50 209.09 20.55 o -5 8 2 868.70 938.89 46.73 o -4 8 2 74.48 114.73 34.45 o -3 8 2 17.19 0.53 12.77 o -2 8 2 1356.16 1423.97 57.64 o -1 8 2 977.08 1027.59 24.32 o 0 8 2 1969.37 1963.87 46.73 o 1 8 2 140.38 142.53 7.94 o 2 8 2 289.45 299.94 17.99 o 3 8 2 820.79 796.03 38.11 o 4 8 2 781.25 758.81 43.31 o 5 8 2 762.00 709.21 74.48 o -4 9 2 1369.17 1332.80 100.57 o -3 9 2 555.65 682.34 57.52 o -2 9 2 119.08 129.82 12.12 o -1 9 2 226.18 236.36 12.73 o 0 9 2 760.59 804.69 34.22 o 1 9 2 946.14 927.09 33.00 o 2 9 2 634.73 634.37 46.05 o 3 9 2 519.28 509.75 34.77 o 4 9 2 45.27 33.63 15.24 o -3 10 2 15.00 27.65 21.29 o -2 10 2 416.33 406.08 21.97 o -1 10 2 538.31 467.71 27.92 o 0 10 2 498.59 460.34 24.51 o 1 10 2 77.41 91.16 16.47 o 2 10 2 83.98 103.80 20.37 o 3 10 2 323.66 296.66 25.51 o -1 11 2 0.11 -18.28 18.28 o 0 11 2 141.24 127.34 10.97 o 1 11 2 684.72 702.42 44.70 o -7 1 3 543.43 484.31 35.93 o -6 1 3 65.06 89.95 19.35 o -5 1 3 2615.50 2560.18 109.39 o -4 1 3 5221.63 5254.68 117.25 o -3 1 3 6696.82 6703.33 86.95 o -2 1 3 320.32 284.49 5.00 o -1 1 3 5.82 19.21 1.24 o 0 1 3 10157.75 8969.34 150.81 o 1 1 3 17126.59 15648.39 293.91 o 2 1 3 4195.23 3965.22 104.12 o 3 1 3 654.75 669.26 20.74 o 4 1 3 230.50 200.36 17.99 o 5 1 3 3733.25 4031.84 125.59 o 6 1 3 2246.21 2326.63 80.92 o 7 1 3 1201.94 1197.94 59.54 o -7 2 3 8.96 2.71 12.20 o -6 2 3 116.55 93.76 16.15 o -5 2 3 70.53 56.31 8.96 o -4 2 3 0.44 1.66 4.26 o -3 2 3 362.51 376.44 7.20 o -2 2 3 86.88 106.29 2.89 o -1 2 3 1348.59 1402.59 21.92 o 0 2 3 294.11 310.80 6.31 o 1 2 3 91.45 95.53 3.51 o 2 2 3 165.76 168.03 5.63 o 3 2 3 71.34 73.44 4.83 o 4 2 3 79.56 85.10 7.72 o 5 2 3 242.79 254.37 25.17 o 6 2 3 65.58 59.34 14.79 o 7 2 3 6.93 -9.99 11.56 o -7 3 3 378.29 304.85 29.07 o -6 3 3 61.82 78.88 15.01 o -5 3 3 1854.36 1856.48 98.92 o -4 3 3 4819.59 4795.77 111.42 o -3 3 3 2971.85 2956.08 43.99 o -2 3 3 3267.64 3321.95 45.05 o -1 3 3 2378.24 2483.94 40.40 o 0 3 3 4164.89 4098.76 84.94 o 1 3 3 10828.98 10356.77 177.88 o 2 3 3 3050.99 2814.60 55.53 o 3 3 3 1126.36 1218.64 26.95 o 4 3 3 838.50 820.73 22.49 o 5 3 3 1500.49 1557.45 64.89 o 6 3 3 2979.31 3003.61 113.57 o 7 3 3 670.25 669.81 43.24 o -7 4 3 115.23 83.16 25.30 o -6 4 3 141.22 164.66 16.66 o -5 4 3 703.85 688.00 29.47 o -4 4 3 299.23 294.96 12.14 o -3 4 3 7.88 7.57 3.80 o -2 4 3 562.19 578.55 11.41 o -1 4 3 1665.04 1676.78 29.40 o 0 4 3 131.61 130.67 3.31 o 1 4 3 0.40 -1.91 2.33 o 2 4 3 221.92 231.17 6.58 o 3 4 3 750.03 820.39 32.84 o 4 4 3 155.43 140.89 8.85 o 5 4 3 339.63 319.82 18.59 o 6 4 3 0.20 0.47 27.91 o 7 4 3 285.29 258.84 24.04 o -6 5 3 103.64 82.40 21.17 o -5 5 3 787.06 770.61 26.25 o -4 5 3 2844.47 2888.10 69.90 o -3 5 3 3714.54 3736.11 84.68 o -2 5 3 242.01 223.40 7.72 o -1 5 3 155.42 149.57 6.94 o 0 5 3 3879.56 3953.12 56.76 o 1 5 3 3900.21 3914.36 79.86 o 2 5 3 3894.72 3879.85 67.02 o 3 5 3 199.61 203.95 8.15 o 4 5 3 234.43 225.00 14.07 o 5 5 3 1794.27 1916.77 72.29 o 6 5 3 1079.22 1016.43 54.64 o -6 6 3 292.44 292.66 26.77 o -5 6 3 264.80 252.68 20.34 o -4 6 3 19.65 15.28 6.91 o -3 6 3 500.11 490.29 18.00 o -2 6 3 606.91 639.72 16.15 o -1 6 3 1371.76 1409.45 26.53 o 0 6 3 580.43 596.73 12.17 o 1 6 3 13.37 17.46 2.74 o 2 6 3 393.02 395.67 10.93 o 3 6 3 558.03 529.26 20.02 o 4 6 3 717.03 711.84 39.66 o 5 6 3 259.34 257.12 53.97 o 6 6 3 14.83 41.46 11.16 o -5 7 3 594.10 525.92 30.52 o -4 7 3 1464.03 1567.41 56.09 o -3 7 3 1323.11 1326.01 53.10 o -2 7 3 613.68 596.70 16.03 o -1 7 3 451.08 435.08 15.02 o 0 7 3 1533.34 1577.22 29.18 o 1 7 3 1295.90 1378.27 33.75 o 2 7 3 3276.71 3212.80 88.71 o 3 7 3 34.93 41.39 11.60 o 4 7 3 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