#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205275.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_2205275_Fobs loop_ _publ_author_name 'Nielsen, Anne' 'Bond, Andrew D.' 'McKenzie, Christine J.' _publ_section_title ; N,N-Bis(2-pyridiniomethyl)glycine diperchlorate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o516 _journal_page_last o517 _journal_volume 61 _journal_year 2005 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.907 _cell_angle_gamma 90.000 _cell_length_a 14.1367 _cell_length_b 7.9021 _cell_length_c 16.8034 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.9501 _[local]_cod_data_source_file hg6129Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cm0455 in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.81 _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+1/2' '-x, -y, -z' 'x, -y, 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 3 0 0 29489.36 32343.79 1142.30 o 4 0 0 4816.04 4901.41 175.04 o 5 0 0 3592.03 3803.77 138.19 o 6 0 0 359.16 498.91 30.42 o 7 0 0 24.69 59.95 21.50 o 8 0 0 66.90 33.48 23.33 o 9 0 0 2054.28 2455.40 113.90 o 10 0 0 0.69 -0.17 34.75 o 11 0 0 438.29 512.31 51.83 o 12 0 0 58.16 24.46 39.97 o 13 0 0 1326.24 1294.38 92.13 o 14 0 0 242.26 325.98 49.92 o 2 1 0 4054.29 3071.08 48.41 o 3 1 0 639.18 546.44 11.85 o 4 1 0 1.04 7.43 7.30 o 5 1 0 831.72 690.05 17.47 o 6 1 0 42.11 28.62 10.42 o 7 1 0 708.18 646.13 18.51 o 8 1 0 4.14 17.50 13.86 o 9 1 0 67.02 82.78 17.28 o 10 1 0 0.52 7.17 17.76 o 11 1 0 389.17 362.58 43.63 o 12 1 0 73.35 56.34 28.08 o 13 1 0 7.64 33.58 32.78 o 14 1 0 8.09 10.57 33.40 o 0 2 0 58703.26 61826.44 1419.27 o 1 2 0 672.54 762.37 18.74 o 2 2 0 594.22 634.88 14.82 o 3 2 0 6170.78 5902.67 92.55 o 4 2 0 9863.63 10425.54 157.29 o 5 2 0 171.74 228.83 13.06 o 6 2 0 478.93 511.50 12.19 o 7 2 0 14.28 18.05 10.69 o 8 2 0 191.40 208.71 16.59 o 9 2 0 27.70 15.16 18.12 o 10 2 0 147.88 207.14 21.14 o 11 2 0 8.30 5.60 25.85 o 12 2 0 2.86 97.36 51.74 o 13 2 0 1603.38 1792.84 121.24 o 0 3 0 2513.46 2283.83 57.53 o 1 3 0 653.60 614.73 17.45 o 2 3 0 837.65 685.41 16.94 o 3 3 0 6.31 14.51 10.84 o 4 3 0 0.80 0.85 10.46 o 5 3 0 311.57 345.20 12.41 o 6 3 0 4092.55 3547.91 58.21 o 7 3 0 0.07 -1.65 8.47 o 8 3 0 2.94 3.75 13.63 o 9 3 0 511.97 501.93 25.09 o 10 3 0 37.34 44.70 22.93 o 11 3 0 923.05 867.47 80.58 o 12 3 0 8.63 -4.98 32.87 o 13 3 0 148.93 149.83 35.58 o 0 4 0 2688.17 2430.02 62.43 o 1 4 0 123.81 141.96 13.17 o 2 4 0 499.76 593.01 23.21 o 3 4 0 1121.45 1071.02 24.60 o 4 4 0 917.12 965.40 24.05 o 5 4 0 888.18 982.38 23.54 o 6 4 0 3446.28 3631.20 63.13 o 7 4 0 50.31 42.00 14.19 o 8 4 0 70.73 43.00 15.42 o 9 4 0 1.05 -4.40 15.54 o 10 4 0 122.20 106.31 30.03 o 11 4 0 220.17 230.62 37.93 o 12 4 0 230.01 194.34 39.47 o 0 5 0 4027.75 4242.47 103.73 o 1 5 0 94.70 99.60 15.93 o 2 5 0 171.53 111.57 19.47 o 3 5 0 1469.36 1412.79 32.46 o 4 5 0 164.43 149.65 16.92 o 5 5 0 253.09 242.77 16.94 o 6 5 0 1162.79 1152.85 29.17 o 7 5 0 603.83 605.53 23.11 o 8 5 0 89.36 35.73 21.37 o 9 5 0 39.05 64.83 21.71 o 10 5 0 139.98 164.57 23.88 o 11 5 0 73.61 97.31 31.28 o 0 6 0 1784.85 1491.62 66.14 o 1 6 0 290.37 356.20 22.81 o 2 6 0 360.87 333.07 22.56 o 3 6 0 422.81 400.91 22.60 o 4 6 0 1.40 -22.22 22.22 o 5 6 0 455.99 564.21 23.42 o 6 6 0 161.52 163.81 24.81 o 7 6 0 260.87 277.85 26.05 o 8 6 0 165.89 171.86 24.82 o 9 6 0 193.05 232.32 32.73 o 0 7 0 3146.04 3515.12 216.52 o 1 7 0 0.20 19.17 46.89 o 2 7 0 374.51 378.53 52.62 o 3 7 0 933.38 993.43 50.24 o 4 7 0 101.65 121.71 36.32 o 5 7 0 37.09 51.33 32.41 o 6 7 0 75.53 14.10 31.94 o 7 7 0 118.50 117.21 33.12 o 0 8 0 281.35 -3.23 77.70 o 1 8 0 255.81 196.88 69.91 o 2 8 0 11.35 -66.33 70.78 o 3 8 0 72.84 4.06 55.35 o -14 1 1 120.34 82.57 30.17 o -13 1 1 47.44 46.87 26.93 o -12 1 1 535.44 531.90 66.03 o -11 1 1 82.03 52.19 23.73 o -10 1 1 13.37 24.96 21.01 o -9 1 1 2218.43 2318.45 69.09 o -8 1 1 1021.41 1215.87 40.65 o -7 1 1 1547.18 1668.68 45.58 o -6 1 1 2.33 46.73 13.81 o -5 1 1 1200.76 1313.51 36.78 o -4 1 1 30191.70 32340.60 707.29 o -3 1 1 25031.36 26688.97 421.34 o -2 1 1 652.62 748.48 14.11 o 2 1 1 869.56 885.37 15.61 o 3 1 1 8774.17 8677.89 125.88 o 4 1 1 3370.56 2995.18 48.72 o 5 1 1 1863.84 1874.42 30.87 o 6 1 1 49.04 78.11 9.16 o 7 1 1 415.77 484.50 23.37 o 8 1 1 789.25 778.83 22.46 o 9 1 1 950.08 894.38 34.76 o 10 1 1 1143.95 1278.90 41.76 o 11 1 1 504.26 544.44 27.48 o 12 1 1 583.66 517.61 40.07 o 13 1 1 1687.93 1822.50 76.70 o 14 1 1 3.99 22.15 38.27 o -14 2 1 25.86 17.01 30.72 o -13 2 1 17.47 135.64 47.57 o -12 2 1 219.47 174.79 31.84 o -11 2 1 536.75 449.87 27.91 o -10 2 1 747.28 712.28 43.68 o -9 2 1 548.44 510.17 19.83 o -8 2 1 115.63 105.40 17.81 o -7 2 1 1.71 -12.74 12.74 o -6 2 1 635.98 609.22 16.26 o -5 2 1 9.46 4.05 6.28 o -4 2 1 1390.35 1232.73 21.72 o -3 2 1 14.99 21.54 9.00 o -2 2 1 262.17 242.31 9.94 o -1 2 1 2003.15 1684.21 33.27 o 0 2 1 1134.66 970.03 19.96 o 1 2 1 1046.23 827.69 19.80 o 2 2 1 53.96 46.09 9.15 o 3 2 1 5982.58 5157.35 81.25 o 4 2 1 5143.20 4017.74 59.80 o 5 2 1 894.36 858.55 17.02 o 6 2 1 161.06 159.80 10.28 o 7 2 1 2423.34 2186.59 39.00 o 8 2 1 16.63 46.77 18.03 o 9 2 1 1359.37 1261.35 39.49 o 10 2 1 79.28 68.80 21.25 o 11 2 1 18.94 43.03 29.66 o 12 2 1 108.15 64.13 31.63 o 13 2 1 18.39 43.70 33.85 o -13 3 1 0.14 -8.58 32.93 o -12 3 1 266.06 276.77 35.00 o -11 3 1 403.77 370.96 32.28 o -10 3 1 41.87 30.68 19.81 o -9 3 1 2988.13 3087.90 77.68 o -8 3 1 2235.22 2288.89 59.74 o -7 3 1 1159.79 1130.30 26.18 o -6 3 1 1729.88 1689.46 30.42 o -5 3 1 483.56 615.29 14.95 o -4 3 1 398.71 408.32 13.73 o -3 3 1 2215.45 2093.63 37.48 o -2 3 1 7659.38 8008.01 126.45 o -1 3 1 971.66 1206.95 27.07 o 0 3 1 8073.71 8311.62 136.13 o 1 3 1 0.96 3.42 9.82 o 2 3 1 1280.35 1289.24 25.85 o 3 3 1 7146.87 7136.66 112.16 o 4 3 1 0.31 25.81 10.84 o 5 3 1 1243.00 1347.99 25.01 o 6 3 1 774.48 897.54 20.34 o 7 3 1 13.86 3.22 11.97 o 8 3 1 3722.67 3725.25 73.50 o 9 3 1 1441.11 1423.11 47.37 o 10 3 1 1630.97 1668.88 53.31 o 11 3 1 560.34 574.10 42.66 o 12 3 1 322.05 322.42 38.40 o 13 3 1 621.72 831.06 124.36 o -12 4 1 64.99 35.58 30.26 o -11 4 1 304.91 264.58 28.00 o -10 4 1 1.87 32.30 25.26 o -9 4 1 632.88 648.18 22.29 o -8 4 1 2.31 -13.21 13.21 o -7 4 1 103.28 157.57 14.42 o -6 4 1 881.22 889.19 21.84 o -5 4 1 129.54 125.96 13.94 o -4 4 1 3277.09 3005.68 55.27 o -3 4 1 1203.83 1091.88 24.68 o -2 4 1 454.73 475.21 22.79 o -1 4 1 506.67 456.65 15.87 o 0 4 1 394.27 353.87 14.98 o 1 4 1 26.37 26.53 12.76 o 2 4 1 155.58 192.22 15.69 o 3 4 1 1398.48 1437.68 29.53 o 4 4 1 49.59 32.64 13.05 o 5 4 1 55.16 88.38 13.13 o 6 4 1 4.45 12.98 14.19 o 7 4 1 1208.11 1201.80 27.60 o 8 4 1 112.52 91.44 16.53 o 9 4 1 48.63 46.81 13.92 o 10 4 1 408.31 400.57 32.02 o 11 4 1 152.35 130.97 38.16 o 12 4 1 3.98 14.03 38.66 o -11 5 1 407.91 408.81 34.32 o -10 5 1 15.80 -9.01 22.42 o -9 5 1 832.19 877.46 30.28 o -8 5 1 552.60 611.17 26.46 o -7 5 1 183.87 169.08 18.60 o -6 5 1 33.95 35.31 16.42 o -5 5 1 463.89 522.75 20.11 o -4 5 1 1998.11 2178.43 43.70 o -3 5 1 1436.11 1489.72 33.49 o -2 5 1 820.33 935.83 27.30 o -1 5 1 448.12 468.57 19.89 o 0 5 1 1238.74 1129.18 26.96 o 1 5 1 0.02 -1.52 15.29 o 2 5 1 639.37 686.60 23.87 o 3 5 1 1545.65 1710.02 36.87 o 4 5 1 674.23 699.67 21.75 o 5 5 1 390.99 386.25 18.37 o 6 5 1 222.70 197.16 18.01 o 7 5 1 261.13 261.61 19.42 o 8 5 1 78.29 54.97 21.45 o 9 5 1 732.05 745.12 29.16 o 10 5 1 65.73 30.25 23.65 o 11 5 1 244.40 295.15 38.80 o -10 6 1 29.84 41.95 31.17 o -9 6 1 186.65 277.52 27.35 o -8 6 1 15.84 5.73 23.63 o -7 6 1 178.88 155.82 24.92 o -6 6 1 2710.90 2856.19 61.97 o -5 6 1 13.23 2.40 20.18 o -4 6 1 58.28 58.74 19.12 o -3 6 1 3568.88 3573.61 67.02 o -2 6 1 8.37 4.38 20.85 o -1 6 1 27.86 6.34 21.36 o 0 6 1 2834.98 2887.72 62.69 o 1 6 1 20.71 4.36 20.50 o 2 6 1 1048.53 972.62 30.74 o 3 6 1 53.18 31.22 18.04 o 4 6 1 630.80 701.69 24.80 o 5 6 1 22.40 33.97 19.28 o 6 6 1 17.50 -10.64 24.06 o 7 6 1 271.15 304.15 26.68 o 8 6 1 23.08 15.06 28.06 o 9 6 1 244.72 232.28 33.39 o -7 7 1 465.49 495.88 37.23 o -6 7 1 0.74 -24.88 31.74 o -5 7 1 257.54 197.64 37.39 o -4 7 1 536.21 507.75 57.40 o -3 7 1 298.95 223.08 37.25 o -2 7 1 235.06 298.73 51.44 o -1 7 1 2.18 10.15 52.53 o 0 7 1 150.39 75.53 48.81 o 1 7 1 1176.84 1179.45 73.87 o 2 7 1 410.34 449.70 54.67 o 3 7 1 69.53 73.39 91.80 o 4 7 1 0.83 111.38 40.46 o 5 7 1 545.28 574.45 42.20 o 6 7 1 136.67 127.53 36.52 o 7 7 1 0.02 -8.25 49.23 o -4 8 1 120.28 148.53 57.63 o -3 8 1 278.49 332.05 86.28 o -2 8 1 74.78 8.26 54.68 o -1 8 1 10.42 67.31 55.00 o 0 8 1 418.77 413.38 60.66 o 1 8 1 0.53 5.44 54.50 o 2 8 1 171.06 178.84 57.13 o 3 8 1 86.49 97.43 56.51 o -9 0 2 5094.73 6282.75 411.23 o -8 0 2 1666.07 2122.48 109.12 o -7 0 2 4014.03 4763.40 221.12 o -6 0 2 21601.22 26309.39 1176.87 o -5 0 2 1835.33 1890.30 98.85 o -4 0 2 40673.13 47803.08 2135.71 o -3 0 2 2591.75 2731.73 127.44 o 2 0 2 5084.87 4610.32 93.54 o 3 0 2 6980.40 6658.79 153.69 o 4 0 2 11424.22 10367.16 209.41 o 5 0 2 47.43 28.22 10.99 o 6 0 2 21.53 20.28 14.37 o 7 0 2 2483.92 2452.40 62.38 o 8 0 2 208.89 195.25 24.07 o 9 0 2 15.93 -26.28 26.28 o 10 0 2 1877.92 2063.40 92.05 o 11 0 2 306.08 369.95 38.26 o 12 0 2 675.84 699.97 68.00 o 13 0 2 1.28 -14.10 49.51 o -13 1 2 54.78 0.75 85.41 o -12 1 2 37.68 -21.81 81.85 o -11 1 2 660.56 682.31 94.04 o -10 1 2 101.76 104.07 66.42 o -9 1 2 165.27 100.45 35.40 o -8 1 2 38.63 15.57 41.90 o -7 1 2 64.04 27.03 27.69 o -6 1 2 638.35 694.63 39.81 o -5 1 2 1529.67 1312.80 38.89 o -4 1 2 5871.45 4890.34 109.39 o -3 1 2 3080.32 2433.91 43.47 o -2 1 2 7938.75 6493.96 106.39 o -1 1 2 404.21 391.95 9.99 o 0 1 2 247.84 207.83 7.41 o 1 1 2 1454.49 1080.05 20.49 o 2 1 2 733.42 569.87 13.14 o 3 1 2 1722.41 1425.25 24.12 o 4 1 2 365.23 295.04 9.89 o 5 1 2 259.39 237.78 8.90 o 6 1 2 12.63 17.41 7.16 o 7 1 2 2.04 27.40 10.25 o 8 1 2 105.93 121.46 19.32 o 9 1 2 160.30 140.62 18.97 o 10 1 2 68.79 64.75 21.80 o 11 1 2 6.67 25.84 33.57 o 12 1 2 70.29 35.63 32.85 o 13 1 2 40.17 40.96 35.02 o -14 2 2 26.00 119.39 29.20 o -13 2 2 393.06 388.03 32.28 o -12 2 2 1437.67 1571.31 76.37 o -11 2 2 550.66 499.53 32.96 o -10 2 2 2715.06 2827.88 88.97 o -9 2 2 647.42 650.71 23.01 o -8 2 2 93.92 77.79 12.71 o -7 2 2 3399.23 3589.55 79.59 o -6 2 2 22.39 28.23 10.14 o -5 2 2 472.39 480.19 16.75 o -4 2 2 1016.40 1012.83 19.66 o -3 2 2 604.45 695.99 15.64 o -2 2 2 8709.78 8489.16 145.15 o -1 2 2 455.01 563.43 15.02 o 0 2 2 1553.64 1419.44 26.50 o 1 2 2 8516.25 8592.06 144.82 o 2 2 2 3.76 0.10 9.60 o 3 2 2 2138.23 2252.69 36.27 o 4 2 2 4409.67 4345.67 66.88 o 5 2 2 374.57 375.83 12.01 o 6 2 2 849.08 854.56 18.92 o 7 2 2 3148.72 3402.31 64.54 o 8 2 2 1039.15 1084.62 31.88 o 9 2 2 78.41 50.32 22.34 o 10 2 2 1330.64 1362.47 45.91 o 11 2 2 42.64 22.80 31.63 o 12 2 2 154.35 125.66 39.02 o 13 2 2 9.24 -36.18 36.18 o -13 3 2 24.26 30.00 26.23 o -12 3 2 5.37 -13.68 32.38 o -11 3 2 81.25 61.54 21.80 o -10 3 2 0.22 -4.57 18.67 o -9 3 2 532.88 533.37 24.10 o -8 3 2 241.56 238.74 19.37 o -7 3 2 755.48 700.72 17.16 o -6 3 2 182.02 198.47 10.54 o -5 3 2 1255.64 1139.77 22.82 o -4 3 2 82.35 119.45 11.16 o -3 3 2 27.50 26.02 10.94 o -2 3 2 1179.17 1076.48 23.19 o -1 3 2 341.14 355.26 13.95 o 0 3 2 1701.63 1563.08 29.95 o 1 3 2 761.32 855.97 20.01 o 2 3 2 7495.51 6151.67 100.58 o 3 3 2 1502.68 1481.34 27.82 o 4 3 2 1296.57 1053.67 22.24 o 5 3 2 810.48 803.81 18.91 o 6 3 2 131.58 109.93 12.17 o 7 3 2 91.86 78.08 13.61 o 8 3 2 231.98 185.13 21.53 o 9 3 2 325.69 299.64 20.35 o 10 3 2 587.72 604.31 31.68 o 11 3 2 179.77 224.54 41.45 o 12 3 2 172.77 165.08 49.57 o -12 4 2 689.23 599.24 33.41 o -11 4 2 1225.62 1240.85 46.19 o -10 4 2 299.12 316.03 25.19 o -9 4 2 23.31 11.88 17.53 o -8 4 2 994.29 924.13 28.46 o -7 4 2 1190.95 1173.65 26.83 o -6 4 2 164.82 205.43 14.14 o -5 4 2 467.30 511.43 17.39 o -4 4 2 59.48 53.80 13.48 o -3 4 2 19.34 14.58 12.69 o -2 4 2 5555.97 5530.40 92.41 o -1 4 2 312.09 410.34 15.49 o 0 4 2 1721.23 2072.96 38.66 o 1 4 2 6532.46 6862.01 113.74 o 2 4 2 608.47 732.57 23.12 o 3 4 2 2287.14 2403.53 41.94 o 4 4 2 1824.99 1834.99 35.37 o 5 4 2 344.62 388.86 16.33 o 6 4 2 1492.34 1599.92 33.01 o 7 4 2 605.86 608.38 19.62 o 8 4 2 14.59 17.68 17.83 o 9 4 2 971.67 988.03 33.16 o 10 4 2 137.64 158.48 25.47 o 11 4 2 163.24 176.58 40.57 o 12 4 2 512.07 468.30 45.86 o -11 5 2 4.91 -20.89 28.94 o -10 5 2 242.03 239.25 23.68 o -9 5 2 740.99 723.41 27.69 o -8 5 2 56.27 35.59 20.68 o -7 5 2 145.85 160.07 18.46 o -6 5 2 325.69 301.78 19.07 o -5 5 2 286.60 283.88 17.83 o -4 5 2 8.94 7.09 15.84 o -3 5 2 414.23 375.09 18.31 o -2 5 2 1777.71 1839.39 42.48 o -1 5 2 396.81 431.88 19.57 o 0 5 2 14.27 4.10 14.90 o 1 5 2 813.63 736.50 22.28 o 2 5 2 2.86 0.10 14.54 o 3 5 2 118.62 146.74 16.23 o 4 5 2 2088.04 2111.58 41.38 o 5 5 2 124.27 113.87 16.79 o 6 5 2 731.42 677.44 22.83 o 7 5 2 605.28 661.78 24.71 o 8 5 2 0.81 -1.22 21.69 o 9 5 2 156.80 129.02 24.61 o 10 5 2 296.99 293.79 30.99 o -10 6 2 152.51 146.55 31.66 o -9 6 2 35.14 4.85 38.26 o -8 6 2 342.32 312.71 25.66 o -7 6 2 193.73 161.91 24.79 o -6 6 2 63.27 37.85 23.06 o -5 6 2 23.90 -12.63 19.78 o -4 6 2 733.08 892.62 29.63 o -3 6 2 42.59 22.64 19.44 o -2 6 2 230.72 169.53 22.02 o -1 6 2 16.08 30.41 20.43 o 0 6 2 185.58 134.50 21.25 o 1 6 2 2316.19 2285.96 52.67 o 2 6 2 2482.91 2488.50 56.27 o 3 6 2 434.01 425.62 22.82 o 4 6 2 72.80 82.23 19.03 o 5 6 2 320.55 378.03 24.30 o 6 6 2 59.24 1.66 24.41 o 7 6 2 67.14 72.08 29.40 o 8 6 2 53.33 70.92 28.96 o 9 6 2 246.93 215.86 37.72 o -8 7 2 178.27 207.18 66.03 o -7 7 2 31.02 95.70 32.47 o -6 7 2 495.25 581.33 43.11 o -5 7 2 211.35 255.98 37.65 o -4 7 2 384.32 406.11 39.61 o -3 7 2 216.59 240.75 37.59 o -2 7 2 1132.19 1207.27 122.52 o -1 7 2 269.05 336.81 51.77 o 0 7 2 966.83 891.20 66.32 o 1 7 2 185.80 229.71 51.43 o 2 7 2 219.71 160.62 50.32 o 3 7 2 40.52 -27.21 38.56 o 4 7 2 850.73 901.20 53.41 o 5 7 2 83.35 169.47 51.32 o 6 7 2 435.62 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