#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010680.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_2010680_Fobs loop_ _publ_author_name 'Hensen, Karl' 'Spangenberg, Bj\"orn' 'Bolte, Michael' _publ_section_title ; Two phenanthroline hydrochlorides ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 208 _journal_page_last 210 _journal_volume 56 _journal_year 2000 _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 90.770 _cell_angle_gamma 90.000 _cell_length_a 26.0170 _cell_length_b 7.2220 _cell_length_c 19.4610 _exptl_crystal_F_000 1648.00 _reflns_d_resolution_high 0.7594 _[local]_cod_data_source_file sk1328IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' he54 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 391.20 _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 3 0 0 6644.24 6558.14 99.79 o 4 0 0 2754.03 2877.06 66.14 o 5 0 0 7485.33 7356.98 89.36 o 6 0 0 14265.80 15609.67 181.04 o 7 0 0 3.27 -3.00 11.70 o 8 0 0 12626.30 12622.78 126.31 o 9 0 0 3937.03 3981.37 51.59 o 10 0 0 7928.02 7740.19 113.55 o 11 0 0 13.91 63.52 19.49 o 12 0 0 5054.92 5816.50 74.44 o 13 0 0 2267.21 2279.53 36.12 o 14 0 0 1133.11 942.37 25.40 o 15 0 0 214.50 253.93 21.41 o 16 0 0 1822.22 1845.37 35.15 o 17 0 0 2219.37 2326.35 57.62 o 18 0 0 217.09 226.68 28.09 o 19 0 0 104.25 202.60 28.44 o 20 0 0 2798.14 2629.48 56.24 o 21 0 0 31.95 41.75 28.75 o 22 0 0 111.89 329.56 42.79 o 23 0 0 6280.61 6452.09 131.02 o 24 0 0 1622.28 1655.97 70.40 o 25 0 0 303.89 340.12 52.89 o 26 0 0 734.81 840.03 65.22 o 27 0 0 1062.92 1259.22 233.82 o 28 0 0 3143.62 3102.17 126.17 o 29 0 0 711.53 661.70 82.62 o 30 0 0 817.62 814.57 125.97 o 31 0 0 118.18 238.78 79.27 o 32 0 0 593.45 752.32 164.63 o 1 1 0 92.71 101.07 10.43 o 2 1 0 719.81 719.89 17.50 o 3 1 0 172.98 161.86 11.17 o 4 1 0 29678.30 28894.91 310.23 o 5 1 0 567.69 594.83 12.40 o 6 1 0 16701.10 16580.80 129.48 o 7 1 0 19961.07 20188.96 165.15 o 8 1 0 1315.10 1362.39 21.06 o 9 1 0 2557.10 2538.87 26.56 o 10 1 0 1873.13 2039.60 30.59 o 11 1 0 529.33 566.09 15.06 o 12 1 0 559.94 647.47 17.56 o 13 1 0 715.27 858.43 18.67 o 14 1 0 64.13 111.40 18.04 o 15 1 0 144.48 93.70 15.78 o 16 1 0 9.48 11.37 14.65 o 17 1 0 17.44 22.99 14.75 o 18 1 0 9.90 -15.43 15.43 o 19 1 0 179.77 220.96 19.81 o 20 1 0 4322.66 4316.33 49.90 o 21 1 0 4998.71 5031.41 62.28 o 22 1 0 4444.55 4565.11 64.53 o 23 1 0 1377.40 1211.62 56.85 o 24 1 0 187.85 74.64 30.76 o 25 1 0 458.20 314.37 37.11 o 26 1 0 536.25 516.95 42.27 o 27 1 0 0.81 26.56 54.96 o 28 1 0 1.09 -11.60 36.56 o 29 1 0 1.25 52.77 45.46 o 30 1 0 79.32 142.74 48.47 o 31 1 0 151.19 193.19 48.35 o 32 1 0 75.75 -20.09 61.57 o 0 2 0 40037.37 38591.67 426.77 o 1 2 0 11751.55 11259.62 88.29 o 2 2 0 60.55 34.90 10.59 o 3 2 0 12161.18 12084.54 100.90 o 4 2 0 258.83 276.97 12.39 o 5 2 0 32154.71 31208.82 240.42 o 6 2 0 13302.68 13244.98 112.18 o 7 2 0 2774.86 2848.33 32.23 o 8 2 0 103.33 125.11 11.32 o 9 2 0 4731.26 4714.62 42.35 o 10 2 0 9939.76 10316.96 82.48 o 11 2 0 473.48 513.74 15.73 o 12 2 0 324.92 355.58 14.50 o 13 2 0 208.07 152.99 14.25 o 14 2 0 1755.51 1586.39 27.96 o 15 2 0 542.32 553.47 21.02 o 16 2 0 964.09 950.44 26.40 o 17 2 0 1197.97 1151.79 29.51 o 18 2 0 3.32 13.52 18.62 o 19 2 0 383.16 410.31 30.31 o 20 2 0 85.43 105.45 22.23 o 21 2 0 421.38 364.26 35.44 o 22 2 0 852.79 823.91 32.37 o 23 2 0 3111.55 3152.12 59.79 o 24 2 0 1258.78 1213.12 51.16 o 25 2 0 267.39 377.06 38.18 o 26 2 0 274.56 301.74 38.88 o 27 2 0 2.23 -31.74 31.74 o 28 2 0 154.81 236.85 40.44 o 29 2 0 443.25 470.38 45.96 o 30 2 0 107.34 118.66 65.91 o 31 2 0 29.57 1.22 58.02 o 32 2 0 90.49 189.56 110.92 o 1 3 0 3114.50 3011.33 31.44 o 2 3 0 5775.89 6015.71 55.09 o 3 3 0 1624.39 1595.20 21.63 o 4 3 0 3491.07 3437.95 39.23 o 5 3 0 215.20 245.06 11.81 o 6 3 0 2296.52 2324.66 28.46 o 7 3 0 0.69 7.11 12.76 o 8 3 0 139.54 183.18 18.70 o 9 3 0 24.71 13.86 11.98 o 10 3 0 371.75 334.13 18.75 o 11 3 0 46.25 -3.46 19.37 o 12 3 0 81.14 107.53 17.64 o 13 3 0 126.80 154.37 18.41 o 14 3 0 3417.34 3597.12 47.88 o 15 3 0 165.20 152.98 20.26 o 16 3 0 255.12 265.02 22.02 o 17 3 0 781.29 753.03 27.71 o 18 3 0 818.30 831.74 33.42 o 19 3 0 9.36 5.58 20.11 o 20 3 0 295.60 281.46 30.75 o 21 3 0 959.19 930.41 34.50 o 22 3 0 1769.63 1772.33 61.92 o 23 3 0 248.00 245.66 30.84 o 24 3 0 1208.44 1204.90 54.25 o 25 3 0 194.48 242.14 58.56 o 26 3 0 1531.89 1554.10 56.87 o 27 3 0 569.02 522.75 54.24 o 28 3 0 21.10 19.34 37.95 o 29 3 0 1148.19 1167.21 67.30 o 30 3 0 344.15 403.66 59.57 o 31 3 0 9.77 -36.55 70.70 o 0 4 0 12372.60 12700.34 153.61 o 1 4 0 561.00 512.05 22.05 o 2 4 0 12074.05 12253.96 100.14 o 3 4 0 5275.42 5388.37 54.41 o 4 4 0 51.25 46.58 15.58 o 5 4 0 2350.22 2274.67 36.46 o 6 4 0 8077.41 8183.54 85.83 o 7 4 0 1263.00 1085.01 27.33 o 8 4 0 75.42 74.76 17.70 o 9 4 0 2695.08 2623.85 36.41 o 10 4 0 18.21 37.22 16.65 o 11 4 0 1784.19 1708.47 35.15 o 12 4 0 1372.89 1302.31 30.91 o 13 4 0 1331.21 1274.73 30.89 o 14 4 0 1274.39 1245.81 33.61 o 15 4 0 131.86 97.68 21.21 o 16 4 0 41.95 -17.66 24.54 o 17 4 0 2811.10 2857.86 49.59 o 18 4 0 124.19 134.11 26.62 o 19 4 0 230.30 291.92 29.87 o 20 4 0 1684.09 1605.38 42.52 o 21 4 0 739.41 674.21 36.25 o 22 4 0 2.51 -28.61 28.61 o 23 4 0 689.43 708.79 41.09 o 24 4 0 166.22 197.35 43.40 o 25 4 0 59.61 -4.31 39.80 o 26 4 0 1.11 24.79 41.37 o 27 4 0 47.65 122.34 62.70 o 28 4 0 376.21 332.15 65.52 o 29 4 0 1016.67 868.40 94.36 o 30 4 0 204.88 361.76 127.62 o 31 4 0 9.28 20.87 103.45 o 1 5 0 5931.80 5803.52 68.79 o 2 5 0 2020.42 2124.60 50.10 o 3 5 0 155.95 149.31 19.32 o 4 5 0 3.21 -16.29 25.69 o 5 5 0 934.65 952.40 37.32 o 6 5 0 2.09 -6.18 19.20 o 7 5 0 43.45 39.95 20.68 o 8 5 0 591.91 600.17 30.02 o 9 5 0 2492.64 2470.46 46.83 o 10 5 0 172.59 138.55 24.75 o 11 5 0 16.32 11.27 22.43 o 12 5 0 239.73 202.95 27.73 o 13 5 0 307.31 244.61 25.71 o 14 5 0 389.51 400.58 29.05 o 15 5 0 12.97 43.64 23.81 o 16 5 0 62.17 44.32 29.87 o 17 5 0 36.59 66.85 32.82 o 18 5 0 526.46 533.96 42.19 o 19 5 0 299.90 370.71 33.25 o 20 5 0 381.80 414.46 36.87 o 21 5 0 142.93 156.03 38.04 o 22 5 0 1370.74 1296.94 54.16 o 23 5 0 24.90 70.30 47.95 o 24 5 0 1516.04 1544.21 66.23 o 25 5 0 34.11 -33.70 65.82 o 26 5 0 230.98 309.52 65.72 o 27 5 0 104.42 86.13 78.37 o 0 6 0 4747.90 4589.70 104.21 o 1 6 0 39.59 12.11 22.01 o 2 6 0 62.83 67.27 24.19 o 3 6 0 357.14 380.70 33.20 o 4 6 0 76.45 90.46 28.05 o 5 6 0 741.11 757.65 34.02 o 6 6 0 395.42 339.29 34.25 o 7 6 0 184.63 235.98 30.98 o 8 6 0 320.02 388.26 34.32 o 9 6 0 312.03 348.50 32.84 o 10 6 0 1027.38 985.16 40.59 o 11 6 0 107.40 63.18 28.14 o 12 6 0 143.73 135.09 29.93 o 13 6 0 7.74 36.18 28.78 o 14 6 0 501.54 515.39 36.28 o 15 6 0 9.04 49.02 37.70 o 16 6 0 424.20 469.30 40.35 o 17 6 0 142.92 121.27 32.72 o 18 6 0 13.74 -32.91 32.91 o 19 6 0 32.24 -34.34 34.34 o 20 6 0 12.23 -33.35 33.35 o 21 6 0 550.47 575.64 49.28 o 22 6 0 642.87 757.92 62.81 o 23 6 0 271.88 156.05 55.22 o 24 6 0 6.99 -28.82 54.64 o 25 6 0 249.74 152.44 110.04 o 1 7 0 18.94 18.82 25.64 o 2 7 0 0.66 -24.63 24.63 o 3 7 0 1219.88 1277.95 52.62 o 4 7 0 883.62 919.42 49.03 o 5 7 0 262.18 275.42 39.63 o 6 7 0 168.84 179.96 39.40 o 7 7 0 356.43 407.29 42.57 o 8 7 0 12.01 13.82 55.14 o 9 7 0 238.79 239.18 48.41 o 10 7 0 455.45 387.19 39.42 o 11 7 0 9.66 37.89 33.39 o 12 7 0 671.68 703.25 56.22 o 13 7 0 237.50 212.55 38.77 o 14 7 0 90.64 28.24 35.71 o 15 7 0 54.63 -34.17 34.17 o 16 7 0 102.89 180.59 40.67 o 17 7 0 175.29 158.88 43.22 o 18 7 0 311.20 378.95 48.38 o 19 7 0 10.18 31.22 55.09 o 20 7 0 39.45 36.73 59.21 o 21 7 0 1349.14 1402.67 151.34 o 0 8 0 6.66 120.55 47.44 o 1 8 0 212.36 211.55 35.40 o 2 8 0 67.07 127.06 39.95 o 3 8 0 62.51 -24.38 44.60 o 4 8 0 27.42 -10.06 36.57 o 5 8 0 17.93 48.71 41.13 o 6 8 0 246.14 415.28 106.13 o 7 8 0 5.14 0.72 42.20 o 8 8 0 350.73 343.26 49.71 o 9 8 0 5.31 -2.58 48.54 o 10 8 0 62.11 39.86 55.89 o 11 8 0 259.38 362.44 58.00 o 12 8 0 141.59 107.02 78.70 o 13 8 0 424.81 348.90 93.06 o 14 8 0 532.95 381.52 70.45 o 15 8 0 81.16 36.27 76.94 o 16 8 0 34.52 108.07 107.63 o 1 9 0 292.59 258.77 76.11 o 2 9 0 69.71 56.80 56.91 o 3 9 0 400.92 292.05 62.74 o 4 9 0 94.76 163.30 60.99 o 5 9 0 99.84 98.80 77.25 o 6 9 0 91.82 23.51 193.62 o -32 1 1 0.04 -34.49 46.65 o -31 1 1 191.14 181.08 65.73 o -30 1 1 23.46 -42.49 42.49 o -29 1 1 0.00 4.42 44.32 o -28 1 1 36.31 123.98 46.03 o -27 1 1 700.16 734.81 49.63 o -26 1 1 8.55 -5.86 30.85 o -25 1 1 137.52 199.47 33.93 o -24 1 1 1911.94 1933.63 52.96 o -23 1 1 54.08 127.10 30.04 o -22 1 1 385.99 433.96 44.95 o -21 1 1 4149.44 4287.06 56.39 o -20 1 1 7.07 73.30 18.97 o -19 1 1 1005.53 993.82 25.65 o -18 1 1 83.68 133.40 17.93 o -17 1 1 8015.96 7919.31 74.28 o -16 1 1 534.87 593.41 18.82 o -15 1 1 87.61 39.45 12.64 o -14 1 1 1264.23 1409.76 22.81 o -13 1 1 980.27 1053.82 19.95 o -12 1 1 2358.03 2333.00 27.67 o -11 1 1 34687.40 33893.87 249.66 o -10 1 1 2420.38 2477.31 30.21 o -9 1 1 340.42 359.16 12.10 o -8 1 1 679.84 690.45 13.46 o -7 1 1 4966.13 5036.41 42.60 o -6 1 1 2754.53 2788.72 27.51 o -5 1 1 26174.02 26621.35 203.22 o -4 1 1 9388.46 9052.12 83.01 o -3 1 1 4150.38 3725.13 41.17 o -2 1 1 69.70 55.83 10.32 o -1 1 1 6576.26 6723.70 68.07 o 0 1 1 39.39 127.12 7.53 o 1 1 1 67.84 45.21 7.68 o 2 1 1 2012.04 2122.00 35.30 o 3 1 1 3.44 32.04 8.55 o 4 1 1 11202.72 10605.01 107.25 o 5 1 1 1.37 2.23 7.99 o 6 1 1 11627.64 11837.34 99.63 o 7 1 1 102.16 89.33 9.38 o 8 1 1 885.84 863.49 17.91 o 9 1 1 15301.76 15377.16 129.24 o 10 1 1 1567.94 1776.97 24.33 o 11 1 1 6919.21 6805.23 76.89 o 12 1 1 14024.38 13707.10 107.32 o 13 1 1 51.81 40.34 14.83 o 14 1 1 4124.13 4245.62 42.13 o 15 1 1 6805.01 6469.25 66.89 o 16 1 1 1.25 29.09 14.88 o 17 1 1 1246.25 1206.38 28.12 o 18 1 1 2883.15 2797.25 40.34 o 19 1 1 539.54 647.25 24.91 o 20 1 1 2981.14 2923.63 45.39 o 21 1 1 239.17 238.27 24.37 o 22 1 1 1221.57 1183.82 39.63 o 23 1 1 1608.16 1742.86 43.64 o 24 1 1 69.62 79.50 28.81 o 25 1 1 849.31 864.30 43.75 o 26 1 1 658.51 635.73 42.91 o 27 1 1 91.57 1.88 36.21 o 28 1 1 75.06 111.96 39.45 o 29 1 1 17.63 53.96 45.38 o 30 1 1 0.05 -37.33 37.33 o 31 1 1 21.11 58.70 66.77 o 32 1 1 834.04 942.91 72.46 o -32 2 1 39.97 112.02 110.92 o -31 2 1 99.19 120.07 52.57 o -30 2 1 124.91 135.58 47.21 o -29 2 1 141.11 163.17 40.38 o -28 2 1 4.75 -14.02 40.33 o -27 2 1 439.23 455.27 64.22 o -26 2 1 496.24 579.51 43.17 o -25 2 1 0.58 -30.67 32.28 o -24 2 1 193.79 193.40 44.35 o -23 2 1 592.89 522.38 34.36 o -22 2 1 108.21 106.06 29.34 o -21 2 1 34.96 7.87 22.82 o -20 2 1 5.71 -18.93 18.93 o -19 2 1 24.46 23.36 19.14 o -18 2 1 1332.19 1254.91 44.12 o -17 2 1 1818.95 1706.82 33.62 o -16 2 1 419.68 430.60 22.12 o -15 2 1 5088.68 5043.99 59.97 o -14 2 1 78.52 13.02 13.52 o -13 2 1 1.62 2.04 12.82 o -12 2 1 580.93 685.02 16.93 o -11 2 1 1060.32 1241.20 19.93 o -10 2 1 3313.88 3628.45 49.97 o -9 2 1 20.63 6.33 10.91 o -8 2 1 8016.91 8134.50 68.91 o -7 2 1 23.19 24.93 8.80 o -6 2 1 5159.30 4985.47 42.79 o -5 2 1 19059.63 18608.93 146.35 o -4 2 1 33.15 69.73 10.23 o -3 2 1 10847.25 11009.33 101.34 o -2 2 1 417.25 460.70 11.89 o -1 2 1 8688.08 8746.32 79.98 o 0 2 1 92095.51 87944.95 679.57 o 1 2 1 37326.68 37043.88 275.82 o 2 2 1 22118.52 21429.63 162.33 o 3 2 1 128.18 157.67 14.20 o 4 2 1 3839.52 3632.60 37.25 o 5 2 1 3499.46 3332.02 34.78 o 6 2 1 3134.38 3015.83 35.31 o 7 2 1 3629.25 3405.03 43.93 o 8 2 1 5851.77 5591.24 55.23 o 9 2 1 24.95 25.03 10.87 o 10 2 1 55.29 49.75 13.57 o 11 2 1 4.29 -10.18 10.18 o 12 2 1 4627.31 4976.95 46.24 o 13 2 1 26.02 37.14 17.13 o 14 2 1 2153.03 2160.02 32.28 o 15 2 1 158.99 171.59 20.09 o 16 2 1 688.92 704.99 25.39 o 17 2 1 44.54 26.66 18.21 o 18 2 1 2350.23 2363.63 40.55 o 19 2 1 1102.40 1068.65 43.40 o 20 2 1 27.72 51.21 21.31 o 21 2 1 1104.76 1083.46 32.65 o 22 2 1 82.40 83.98 29.31 o 23 2 1 915.36 908.90 37.26 o 24 2 1 354.81 396.79 42.34 o 25 2 1 270.26 260.20 34.19 o 26 2 1 690.69 690.47 57.94 o 27 2 1 189.10 185.08 38.88 o 28 2 1 134.46 198.94 54.94 o 29 2 1 545.47 580.29 52.55 o 30 2 1 46.02 -22.62 38.01 o 31 2 1 222.26 206.37 55.90 o 32 2 1 48.57 -70.07 88.74 o -31 3 1 18.32 -18.91 93.46 o -30 3 1 13.41 11.84 47.46 o -29 3 1 38.56 89.11 44.44 o -28 3 1 866.01 956.52 54.22 o -27 3 1 99.99 52.88 36.83 o -26 3 1 64.72 27.04 33.65 o -25 3 1 1076.59 1108.34 45.04 o -24 3 1 917.40 949.08 42.14 o -23 3 1 1572.87 1737.93 49.04 o -22 3 1 636.20 636.16 33.85 o -21 3 1 206.82 144.36 26.43 o -20 3 1 2257.52 2289.93 43.01 o -19 3 1 161.35 121.89 22.37 o -18 3 1 668.28 753.80 39.89 o -17 3 1 4167.82 3990.18 53.63 o -16 3 1 2029.81 1968.47 36.63 o -15 3 1 408.98 461.39 23.56 o -14 3 1 2711.02 2687.38 40.49 o -13 3 1 939.05 960.52 26.22 o -12 3 1 1824.55 1859.58 29.99 o -11 3 1 13404.17 13298.87 111.66 o -10 3 1 71.02 35.71 12.90 o -9 3 1 3107.49 2896.61 34.23 o -8 3 1 4985.94 5080.90 49.28 o -7 3 1 11801.03 11718.65 97.97 o -6 3 1 2998.95 2932.43 38.41 o -5 3 1 818.27 927.79 16.72 o -4 3 1 14640.60 14559.66 127.40 o -3 3 1 4182.13 4164.65 42.57 o -2 3 1 13726.40 13257.09 105.21 o -1 3 1 945.59 912.46 17.89 o 0 3 1 2046.87 2033.45 27.59 o 1 3 1 31.97 44.27 10.60 o 2 3 1 620.79 628.32 15.25 o 3 3 1 1254.05 1307.37 21.77 o 4 3 1 263.21 240.77 12.83 o 5 3 1 131.51 152.60 13.15 o 6 3 1 4562.78 4372.09 43.69 o 7 3 1 2207.00 2314.33 29.08 o 8 3 1 0.41 19.03 13.19 o 9 3 1 9717.15 9310.31 85.26 o 10 3 1 1030.09 1035.92 22.75 o 11 3 1 2020.78 2006.97 33.27 o 12 3 1 831.36 799.16 24.36 o 13 3 1 1.64 -15.08 15.08 o 14 3 1 34.09 20.36 17.80 o 15 3 1 34.13 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