#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206554.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_2206554_Fobs loop_ _publ_author_name 'Athimoolam, S.' 'Rajaram, R. K.' _publ_section_title ; Bis(nicotinic acid) hydrogen perchlorate ; _journal_coeditor_code SJ6119 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2674 _journal_page_last o2676 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.990 _cell_angle_gamma 90.000 _cell_length_a 11.8241 _cell_length_b 9.6214 _cell_length_c 13.6687 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.8419 _[local]_cod_data_source_file sj6119Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' np in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.41 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 50.78 59.37 2.43 o 4 0 0 16428.81 16841.39 44.10 o 6 0 0 2413.89 2299.15 20.67 o 8 0 0 2301.94 2314.39 24.82 o 10 0 0 85.51 71.84 5.96 o 12 0 0 184.97 168.52 7.77 o 1 1 0 461.77 413.87 15.81 o 3 1 0 55415.53 55221.06 648.94 o 5 1 0 133.46 186.29 4.02 o 7 1 0 799.17 953.40 10.93 o 9 1 0 1040.13 900.98 12.75 o 11 1 0 175.26 182.54 5.49 o 0 2 0 184.38 156.62 4.34 o 2 2 0 1722.26 1761.05 13.01 o 4 2 0 351.45 338.85 7.81 o 6 2 0 6987.15 6804.78 36.51 o 8 2 0 1147.57 1206.58 19.14 o 10 2 0 1067.38 1047.29 20.60 o 12 2 0 88.43 68.22 6.99 o 1 3 0 4194.78 4197.87 20.99 o 3 3 0 15.14 47.17 3.21 o 5 3 0 214.11 150.15 4.77 o 7 3 0 1226.99 1193.13 18.32 o 9 3 0 0.07 -6.06 8.17 o 11 3 0 572.32 567.59 15.36 o 0 4 0 465.28 425.34 8.55 o 2 4 0 212.70 188.18 5.67 o 4 4 0 5367.54 5074.56 30.47 o 6 4 0 756.26 679.21 14.36 o 8 4 0 470.53 504.01 14.32 o 10 4 0 7.35 16.27 8.81 o 12 4 0 11.80 36.35 6.23 o 1 5 0 0.57 1.28 5.38 o 3 5 0 40.65 39.18 3.85 o 5 5 0 1358.38 1419.87 19.20 o 7 5 0 41.61 45.43 5.80 o 9 5 0 2.42 -3.95 8.46 o 11 5 0 3.44 -0.41 9.54 o 0 6 0 555.68 461.34 11.36 o 2 6 0 263.97 278.13 8.73 o 4 6 0 577.94 595.21 14.18 o 6 6 0 88.24 85.80 6.22 o 8 6 0 183.39 164.44 7.35 o 10 6 0 5.84 7.13 9.16 o 1 7 0 0.46 -5.57 8.13 o 3 7 0 440.50 450.66 13.44 o 5 7 0 1055.95 1106.07 20.59 o 7 7 0 354.71 402.21 11.59 o 9 7 0 0.63 -8.45 8.45 o 0 8 0 290.02 232.92 7.76 o 2 8 0 366.54 362.73 10.76 o 4 8 0 242.27 248.29 8.46 o 6 8 0 5.87 8.59 8.99 o 8 8 0 88.63 104.04 7.55 o 1 9 0 257.44 262.32 8.37 o 3 9 0 967.67 1003.10 21.37 o 5 9 0 17.00 17.06 6.25 o 7 9 0 0.43 5.79 9.63 o 0 10 0 1218.78 1195.88 24.17 o 2 10 0 3.12 -10.18 10.18 o 4 10 0 71.17 62.70 7.55 o 6 10 0 395.58 415.31 13.53 o 1 11 0 118.59 131.99 8.20 o 3 11 0 442.73 459.17 14.24 o -13 1 1 72.77 62.75 5.29 o -11 1 1 548.14 529.59 26.66 o -9 1 1 332.89 322.34 7.05 o -7 1 1 1240.01 1323.85 12.31 o -5 1 1 307.50 269.91 5.41 o -3 1 1 47986.84 46785.36 503.18 o -1 1 1 903.45 908.72 26.63 o 1 1 1 53.74 124.88 3.54 o 3 1 1 68.80 63.25 2.24 o 5 1 1 4835.60 5066.71 114.01 o 7 1 1 61.94 48.71 3.41 o 9 1 1 79.41 89.67 4.22 o 11 1 1 80.15 98.77 8.03 o -12 2 1 210.90 183.08 8.53 o -10 2 1 1.02 13.08 7.67 o -8 2 1 284.87 247.33 7.33 o -6 2 1 9021.71 8247.41 39.18 o -4 2 1 243.84 381.70 8.35 o -2 2 1 7600.87 7628.94 25.30 o 0 2 1 20702.42 20958.99 898.33 o 2 2 1 1994.64 2082.50 14.61 o 4 2 1 46.06 19.89 3.02 o 6 2 1 705.09 648.82 12.94 o 8 2 1 1407.13 1385.57 20.87 o 10 2 1 6.79 10.19 5.49 o 12 2 1 29.36 44.13 6.40 o -11 3 1 1.45 -9.32 9.32 o -9 3 1 793.79 621.48 16.18 o -7 3 1 134.66 101.29 5.42 o -5 3 1 1588.66 1237.73 15.14 o -3 3 1 3745.16 3548.07 21.43 o -1 3 1 450.69 387.34 7.81 o 1 3 1 2342.70 2486.98 16.75 o 3 3 1 6654.34 6436.06 30.13 o 5 3 1 28.89 10.61 5.41 o 7 3 1 192.67 231.24 6.77 o 9 3 1 85.44 92.12 6.14 o 11 3 1 214.79 212.96 8.59 o -12 4 1 38.88 23.64 6.14 o -10 4 1 203.98 225.05 7.96 o -8 4 1 5.90 5.02 7.82 o -6 4 1 22.67 14.29 4.52 o -4 4 1 54.39 41.07 3.68 o -2 4 1 30.93 21.38 3.30 o 0 4 1 2901.88 3341.00 186.87 o 2 4 1 783.14 643.09 11.07 o 4 4 1 423.37 401.75 10.35 o 6 4 1 9.20 12.40 4.83 o 8 4 1 215.89 216.55 7.53 o 10 4 1 49.72 60.75 6.47 o -11 5 1 172.87 222.92 9.04 o -9 5 1 52.16 90.37 6.38 o -7 5 1 1151.35 1090.79 19.46 o -5 5 1 122.96 108.92 5.42 o -3 5 1 77.47 52.21 4.00 o -1 5 1 1.62 -6.16 6.16 o 1 5 1 842.53 870.55 13.37 o 3 5 1 1.91 7.41 6.33 o 5 5 1 2326.75 2124.51 23.98 o 7 5 1 249.77 276.37 8.71 o 9 5 1 362.13 375.79 11.40 o 11 5 1 40.15 48.16 6.88 o -10 6 1 328.57 327.96 9.83 o -8 6 1 579.48 662.43 17.24 o -6 6 1 8.92 2.38 8.37 o -4 6 1 281.90 266.63 7.65 o -2 6 1 1.52 11.36 6.83 o 0 6 1 13.80 32.84 3.12 o 2 6 1 1134.45 1113.53 16.94 o 4 6 1 265.80 262.79 7.80 o 6 6 1 252.24 283.70 8.30 o 8 6 1 163.52 178.94 7.60 o 10 6 1 83.80 93.80 7.51 o -9 7 1 144.28 112.55 7.53 o -7 7 1 168.30 202.80 7.87 o -5 7 1 41.71 37.68 5.97 o -3 7 1 967.32 1004.74 18.31 o -1 7 1 314.89 361.94 10.75 o 1 7 1 92.77 70.02 5.60 o 3 7 1 72.58 55.76 6.07 o 5 7 1 9.30 14.28 8.24 o 7 7 1 15.71 29.47 6.07 o 9 7 1 2.36 -9.37 9.37 o -8 8 1 104.84 98.24 7.35 o -6 8 1 919.05 952.09 21.09 o -4 8 1 271.91 251.26 8.18 o -2 8 1 245.61 233.65 8.20 o 0 8 1 1392.67 1324.24 15.29 o 2 8 1 177.12 170.56 7.37 o 4 8 1 16.93 2.80 9.16 o 6 8 1 114.15 104.02 7.11 o 8 8 1 95.45 74.77 7.27 o -7 9 1 33.99 38.57 7.15 o -5 9 1 210.34 196.95 8.38 o -3 9 1 648.03 646.36 18.22 o -1 9 1 0.61 1.27 8.90 o 1 9 1 293.01 309.12 9.15 o 3 9 1 1346.61 1305.14 23.82 o 5 9 1 66.43 63.09 6.82 o 7 9 1 34.90 34.71 6.85 o -6 10 1 6.90 14.62 10.40 o -4 10 1 85.19 88.49 7.64 o -2 10 1 35.49 42.04 6.85 o 0 10 1 265.48 265.57 6.45 o 2 10 1 23.41 28.83 6.61 o 4 10 1 2.71 -2.01 10.13 o -3 11 1 4.00 15.94 9.86 o -1 11 1 0.46 19.69 10.20 o 1 11 1 254.13 257.62 9.71 o 3 11 1 0.32 3.50 10.62 o -12 0 2 140.61 116.84 7.15 o -10 0 2 132.12 137.08 6.47 o -8 0 2 2158.32 1989.34 22.18 o -6 0 2 2511.52 2289.70 19.74 o -4 0 2 1350.20 1223.19 11.89 o -2 0 2 4102.28 4121.38 15.56 o 0 0 2 2923.00 2836.83 14.31 o 2 0 2 41810.76 44379.46 65.21 o 4 0 2 683.04 611.42 10.16 o 6 0 2 38.77 63.44 4.48 o 8 0 2 342.02 340.90 9.68 o 10 0 2 253.06 277.48 8.32 o 12 0 2 34.66 54.58 6.70 o -13 1 2 4.24 -3.29 6.49 o -11 1 2 15.86 5.78 5.71 o -9 1 2 568.77 474.43 9.47 o -7 1 2 720.33 680.73 20.61 o -5 1 2 2559.96 2307.16 12.78 o -3 1 2 41.07 12.73 3.61 o -1 1 2 18035.12 17501.20 347.85 o 1 1 2 1609.08 1887.81 35.05 o 3 1 2 17.42 10.29 2.43 o 5 1 2 687.74 697.12 10.81 o 7 1 2 22.43 38.01 3.37 o 9 1 2 4.39 15.85 4.09 o 11 1 2 288.12 308.30 6.86 o -12 2 2 3.69 5.24 8.47 o -10 2 2 10.97 0.29 8.22 o -8 2 2 436.46 514.25 13.04 o -6 2 2 194.29 219.19 6.19 o -4 2 2 6257.67 6288.46 27.92 o -2 2 2 2719.90 2925.25 16.36 o 0 2 2 2679.32 2840.99 121.64 o 2 2 2 4043.54 4042.28 21.25 o 4 2 2 47.32 38.61 3.30 o 6 2 2 70.07 86.85 4.68 o 8 2 2 188.30 164.77 7.02 o 10 2 2 187.37 194.69 7.99 o 12 2 2 108.36 67.15 7.20 o -13 3 2 1.46 10.77 8.59 o -11 3 2 181.48 229.95 8.32 o -9 3 2 1716.78 1713.80 23.90 o -7 3 2 3.63 9.82 7.21 o -5 3 2 386.66 300.80 8.64 o -3 3 2 58.01 102.65 3.55 o -1 3 2 2645.45 2757.81 17.67 o 1 3 2 535.12 425.78 8.32 o 3 3 2 5780.52 5652.64 29.55 o 5 3 2 250.92 183.33 5.87 o 7 3 2 56.81 65.21 5.76 o 9 3 2 658.67 625.07 16.98 o 11 3 2 37.57 31.04 6.43 o -12 4 2 111.24 101.76 7.67 o -10 4 2 0.85 -4.56 8.06 o -8 4 2 307.29 297.18 9.48 o -6 4 2 1875.88 1688.67 20.24 o -4 4 2 670.57 520.78 10.78 o -2 4 2 683.96 721.42 11.33 o 0 4 2 584.35 593.64 43.03 o 2 4 2 559.47 428.45 9.64 o 4 4 2 106.90 83.19 4.58 o 6 4 2 2748.34 2834.73 28.17 o 8 4 2 296.01 295.87 8.24 o 10 4 2 13.21 22.02 5.69 o -11 5 2 102.63 118.65 7.35 o -9 5 2 116.56 121.93 6.71 o -7 5 2 7.31 7.60 8.24 o -5 5 2 323.43 310.83 9.16 o -3 5 2 3175.01 3262.04 25.13 o -1 5 2 141.80 153.78 4.77 o 1 5 2 704.74 721.14 12.64 o 3 5 2 105.13 130.62 5.42 o 5 5 2 601.64 621.07 14.45 o 7 5 2 49.62 77.55 6.12 o 9 5 2 21.05 30.74 5.75 o -10 6 2 61.91 74.71 6.88 o -8 6 2 33.24 38.12 5.90 o -6 6 2 629.81 684.35 16.03 o -4 6 2 55.93 57.47 5.50 o -2 6 2 260.48 260.14 7.84 o 0 6 2 78.18 112.87 9.46 o 2 6 2 304.04 236.80 7.10 o 4 6 2 82.20 73.96 5.66 o 6 6 2 1219.67 1136.67 21.06 o 8 6 2 7.27 9.84 8.72 o 10 6 2 0.87 0.42 9.26 o -9 7 2 127.14 155.94 7.92 o -7 7 2 341.55 290.92 8.91 o -5 7 2 967.86 1008.92 19.42 o -3 7 2 2659.89 2627.01 27.54 o -1 7 2 21.75 27.71 5.51 o 1 7 2 95.16 100.62 5.88 o 3 7 2 1589.56 1565.13 22.82 o 5 7 2 438.80 475.23 12.97 o 7 7 2 149.53 144.91 7.48 o 9 7 2 222.80 190.62 8.67 o -8 8 2 185.07 205.45 8.57 o -6 8 2 170.80 193.79 8.05 o -4 8 2 539.91 557.15 16.19 o -2 8 2 120.85 139.02 7.19 o 0 8 2 2922.03 2814.14 155.29 o 2 8 2 25.37 17.09 9.36 o 4 8 2 4.26 -0.95 9.03 o 6 8 2 270.65 275.66 9.26 o 8 8 2 176.14 199.00 8.99 o -7 9 2 0.00 -6.79 9.70 o -5 9 2 153.67 156.31 8.13 o -3 9 2 19.47 30.45 6.17 o -1 9 2 804.39 858.12 19.77 o 1 9 2 74.50 66.58 6.43 o 3 9 2 161.17 140.56 7.81 o 5 9 2 91.13 85.68 7.57 o 7 9 2 2.38 -9.98 9.98 o -6 10 2 11.96 6.74 6.80 o -4 10 2 142.09 138.73 8.39 o -2 10 2 490.67 514.71 15.18 o 0 10 2 239.93 263.51 25.35 o 2 10 2 335.46 333.94 10.05 o 4 10 2 58.96 66.66 7.39 o -3 11 2 135.68 124.51 8.70 o -1 11 2 132.56 133.79 8.47 o 1 11 2 118.83 119.42 8.21 o -13 1 3 58.03 47.22 10.08 o -11 1 3 678.94 641.57 12.01 o -9 1 3 331.57 346.03 7.39 o -7 1 3 249.51 254.40 5.38 o -5 1 3 526.28 634.28 15.14 o -3 1 3 2017.67 1710.17 29.58 o -1 1 3 20025.06 19946.74 489.58 o 1 1 3 907.20 1059.68 22.29 o 3 1 3 1254.73 1294.47 38.99 o 5 1 3 297.31 312.59 5.91 o 7 1 3 191.55 206.83 4.77 o 9 1 3 175.21 213.70 5.27 o 11 1 3 210.54 221.89 6.23 o -12 2 3 150.77 145.22 7.79 o -10 2 3 728.23 744.90 17.22 o -8 2 3 682.00 643.23 14.14 o -6 2 3 8.26 47.65 3.68 o -4 2 3 9343.04 8736.22 33.37 o -2 2 3 473.06 404.71 7.84 o 0 2 3 9730.62 9492.19 331.94 o 2 2 3 311.47 264.30 7.25 o 4 2 3 22.02 17.13 3.22 o 6 2 3 302.66 306.58 9.32 o 8 2 3 555.73 664.05 16.59 o 10 2 3 57.19 79.22 6.61 o -13 3 3 65.88 62.71 6.93 o -11 3 3 88.72 91.79 6.68 o -9 3 3 0.21 4.24 7.32 o -7 3 3 3447.14 3460.39 28.35 o -5 3 3 1640.53 1507.54 16.57 o -3 3 3 4.07 31.04 3.05 o -1 3 3 603.80 680.86 10.07 o 1 3 3 392.66 351.54 8.15 o 3 3 3 7.47 0.47 5.29 o 5 3 3 897.62 930.61 15.46 o 7 3 3 0.25 3.48 7.47 o 9 3 3 1.53 -3.71 8.13 o 11 3 3 31.60 50.40 6.82 o -12 4 3 198.72 176.83 8.60 o -10 4 3 20.64 21.40 5.51 o -8 4 3 403.28 387.71 11.21 o -6 4 3 226.32 235.76 6.85 o -4 4 3 1583.69 1605.36 17.44 o -2 4 3 267.84 268.02 7.04 o 0 4 3 11729.17 12506.32 607.53 o 2 4 3 1138.66 1432.12 16.63 o 4 4 3 122.38 101.72 5.17 o 6 4 3 786.45 774.59 16.42 o 8 4 3 77.05 73.65 6.15 o 10 4 3 11.98 13.11 8.46 o -11 5 3 273.18 321.45 9.75 o -9 5 3 487.58 493.95 13.22 o -7 5 3 7.45 3.26 8.11 o -5 5 3 1163.49 1094.67 16.81 o -3 5 3 2402.59 2470.08 22.30 o -1 5 3 1203.38 1577.50 17.91 o 1 5 3 222.38 184.30 5.42 o 3 5 3 8740.46 8759.58 44.81 o 5 5 3 173.49 154.17 6.61 o 7 5 3 191.71 171.58 7.37 o 9 5 3 118.53 91.97 7.04 o -10 6 3 574.61 503.78 14.91 o -8 6 3 873.63 899.32 19.01 o -6 6 3 3008.72 3067.84 30.35 o -4 6 3 605.67 729.64 15.30 o -2 6 3 49.56 57.94 5.19 o 0 6 3 2567.22 2812.45 145.69 o 2 6 3 266.61 243.31 7.41 o 4 6 3 564.06 606.81 15.15 o 6 6 3 576.35 611.41 16.53 o 8 6 3 144.42 156.66 7.80 o -9 7 3 21.44 22.00 6.20 o -7 7 3 1640.74 1676.27 25.72 o -5 7 3 116.69 95.21 6.75 o -3 7 3 1173.98 1143.05 19.48 o -1 7 3 613.18 652.09 15.01 o 1 7 3 6.89 0.25 8.27 o 3 7 3 41.89 39.00 5.77 o 5 7 3 205.15 202.09 7.66 o 7 7 3 1.40 17.90 5.55 o 9 7 3 0.24 -0.87 9.76 o -8 8 3 71.20 68.51 7.69 o -6 8 3 277.77 330.77 9.71 o -4 8 3 1849.67 1854.18 25.84 o -2 8 3 185.66 184.26 7.51 o 0 8 3 89.62 73.31 5.46 o 2 8 3 371.55 449.75 12.65 o 4 8 3 162.51 153.96 7.48 o 6 8 3 19.71 16.56 6.14 o 8 8 3 131.77 103.08 8.36 o -7 9 3 6.34 10.32 9.44 o -5 9 3 235.20 244.99 9.05 o -3 9 3 1073.04 1081.07 21.75 o -1 9 3 519.20 629.35 17.79 o 1 9 3 49.43 6.71 10.03 o 3 9 3 143.03 117.19 7.39 o 5 9 3 918.23 852.60 21.82 o -6 10 3 77.14 101.25 7.97 o -4 10 3 1.32 -1.93 9.89 o -2 10 3 163.98 184.08 8.63 o 0 10 3 80.76 82.04 10.60 o 2 10 3 256.67 235.13 9.18 o 4 10 3 8.38 17.55 6.50 o -3 11 3 44.32 55.24 7.61 o -1 11 3 0.92 7.28 10.44 o 1 11 3 42.80 21.72 11.77 o -12 0 4 44.52 51.98 6.02 o -10 0 4 1036.05 1005.84 19.15 o -8 0 4 62.80 75.11 4.93 o -6 0 4 4324.14 4170.07 26.51 o -4 0 4 731.13 611.29 9.42 o -2 0 4 221.45 177.68 5.28 o 0 0 4 11221.33 10466.01 72.28 o 2 0 4 193.49 210.76 5.87 o 4 0 4 364.50 315.23 8.97 o 6 0 4 2.79 -3.23 6.82 o 8 0 4 1081.34 1168.98 21.46 o 10 0 4 111.84 161.71 7.72 o -13 1 4 139.29 106.90 8.33 o -11 1 4 6.35 3.68 6.14 o -9 1 4 253.47 287.65 6.19 o -7 1 4 1872.17 1850.10 18.12 o -5 1 4 33.66 44.23 2.27 o -3 1 4 5966.22 5099.56 70.63 o -1 1 4 330.76 297.86 4.92 o 1 1 4 417.89 436.68 5.90 o 3 1 4 97.28 108.19 2.70 o 5 1 4 412.29 410.10 7.93 o 7 1 4 6.37 32.28 13.60 o 9 1 4 58.08 87.82 4.45 o 11 1 4 42.24 49.12 4.61 o -12 2 4 0.50 10.46 8.10 o -10 2 4 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