#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/65/2206553.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_2206553_Fobs loop_ _publ_author_name 'Athimoolam, S.' 'Anitha, K.' 'Rajaram, R. K.' _publ_section_title ; Nicotinium dihydrogenphosphate ; _journal_coeditor_code SJ6117 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2553 _journal_page_last o2555 _journal_volume 61 _journal_year 2005 _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 102.350 _cell_angle_gamma 90.000 _cell_length_a 12.1584 _cell_length_b 10.5933 _cell_length_c 7.0009 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.8417 _[local]_cod_data_source_file sj6117Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nm1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.93 _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 2 0 0 7.31 11.19 0.61 o 3 0 0 4049.60 3821.46 9.35 o 4 0 0 178.46 146.49 3.07 o 5 0 0 797.54 721.27 8.63 o 6 0 0 170.51 188.55 2.74 o 7 0 0 8.29 9.89 1.23 o 8 0 0 1064.41 1043.57 7.29 o 9 0 0 478.12 481.07 5.41 o 10 0 0 51.29 55.44 1.68 o 11 0 0 1533.41 1500.64 10.79 o 12 0 0 374.54 368.03 5.84 o 13 0 0 227.46 240.74 5.80 o 14 0 0 123.10 106.89 4.79 o 1 1 0 1503.31 1637.27 53.37 o 2 1 0 2905.18 2991.37 125.53 o 3 1 0 1818.84 1773.36 74.08 o 4 1 0 891.08 948.18 40.55 o 5 1 0 1722.81 1900.83 54.16 o 6 1 0 23.88 31.15 0.67 o 7 1 0 557.56 586.06 9.40 o 8 1 0 28.46 29.05 0.87 o 9 1 0 429.65 416.34 5.96 o 10 1 0 296.86 283.60 3.27 o 11 1 0 91.53 94.65 1.48 o 12 1 0 0.04 -1.36 1.36 o 13 1 0 73.42 71.80 1.49 o 14 1 0 107.25 114.86 2.24 o 0 2 0 2060.14 1944.09 7.79 o 1 2 0 146.27 146.76 6.26 o 2 2 0 843.32 874.27 60.00 o 3 2 0 57.71 56.52 5.08 o 4 2 0 6459.59 6669.35 480.26 o 5 2 0 1552.29 1696.66 115.03 o 6 2 0 171.12 167.29 5.35 o 7 2 0 1219.64 1280.29 73.38 o 8 2 0 0.06 1.85 1.64 o 9 2 0 0.03 1.13 1.69 o 10 2 0 10.53 9.22 1.26 o 11 2 0 93.46 90.20 2.09 o 12 2 0 83.14 90.56 2.17 o 13 2 0 7.92 8.03 2.17 o 1 3 0 2101.87 2043.97 80.62 o 2 3 0 30.36 30.44 3.34 o 3 3 0 1862.82 1903.30 118.86 o 4 3 0 918.45 1018.49 63.20 o 5 3 0 210.68 230.29 17.91 o 6 3 0 1134.48 1243.44 94.09 o 7 3 0 280.89 284.91 17.95 o 8 3 0 99.48 106.19 6.63 o 9 3 0 21.73 25.17 1.32 o 10 3 0 223.76 246.45 9.74 o 11 3 0 12.26 15.45 2.67 o 12 3 0 37.99 35.73 3.20 o 13 3 0 165.63 163.20 6.26 o 0 4 0 5003.56 5252.36 18.50 o 1 4 0 2935.75 3084.44 82.32 o 2 4 0 115.75 121.73 7.07 o 3 4 0 124.56 168.32 10.92 o 4 4 0 129.59 99.05 9.21 o 5 4 0 456.04 446.35 36.24 o 6 4 0 927.42 989.51 74.29 o 7 4 0 2.10 1.22 1.51 o 8 4 0 54.55 49.80 2.91 o 9 4 0 61.53 68.44 5.56 o 10 4 0 8.75 7.37 1.24 o 11 4 0 349.55 329.73 21.12 o 12 4 0 348.62 346.60 8.04 o 13 4 0 56.87 71.85 5.31 o 1 5 0 68.14 70.87 1.83 o 2 5 0 4534.31 4822.31 135.20 o 3 5 0 420.76 451.93 29.68 o 4 5 0 434.74 415.14 22.72 o 5 5 0 11.86 11.30 0.96 o 6 5 0 27.85 34.63 1.85 o 7 5 0 10.01 9.14 1.32 o 8 5 0 1.25 1.65 1.37 o 9 5 0 476.95 433.98 36.94 o 10 5 0 56.50 51.52 2.08 o 11 5 0 69.98 68.04 6.52 o 12 5 0 140.29 143.81 7.20 o 0 6 0 2.78 1.00 1.78 o 1 6 0 746.63 851.12 15.86 o 2 6 0 478.66 518.44 17.91 o 3 6 0 115.51 101.03 2.94 o 4 6 0 750.60 737.23 50.26 o 5 6 0 274.73 264.76 16.68 o 6 6 0 14.75 19.18 1.22 o 7 6 0 415.19 434.75 31.47 o 8 6 0 403.49 388.10 28.80 o 9 6 0 0.64 -0.64 1.76 o 10 6 0 94.24 98.82 7.28 o 11 6 0 0.33 2.75 3.26 o 12 6 0 2.75 3.99 1.68 o 1 7 0 208.86 200.66 8.65 o 2 7 0 2579.10 2643.57 46.68 o 3 7 0 398.30 412.37 18.52 o 4 7 0 140.70 134.17 6.30 o 5 7 0 1025.16 1008.84 67.22 o 6 7 0 2003.39 2007.46 116.47 o 7 7 0 2.62 -1.79 1.79 o 8 7 0 43.36 45.89 1.63 o 9 7 0 23.52 23.55 1.51 o 10 7 0 207.45 202.23 12.14 o 11 7 0 47.59 53.69 2.51 o 0 8 0 318.41 361.65 6.58 o 1 8 0 515.41 513.00 8.62 o 2 8 0 496.07 507.14 16.42 o 3 8 0 774.71 802.64 34.81 o 4 8 0 100.69 109.84 7.93 o 5 8 0 273.69 279.42 15.74 o 6 8 0 229.55 249.24 16.10 o 7 8 0 299.72 300.01 12.99 o 8 8 0 73.78 73.21 4.90 o 9 8 0 2.98 1.21 2.99 o 10 8 0 30.36 28.27 1.75 o 1 9 0 61.12 57.13 1.70 o 2 9 0 120.26 98.27 2.06 o 3 9 0 300.77 296.67 14.53 o 4 9 0 332.88 340.88 5.15 o 5 9 0 18.64 18.81 1.44 o 6 9 0 230.36 223.20 4.52 o 7 9 0 2.11 3.32 1.55 o 8 9 0 2.85 0.09 2.83 o 9 9 0 5.16 6.82 2.44 o 0 10 0 7.91 8.17 1.78 o 1 10 0 109.13 107.79 2.54 o 2 10 0 97.09 87.31 2.07 o 3 10 0 41.95 39.72 1.68 o 4 10 0 385.80 380.24 10.83 o 5 10 0 26.90 29.28 2.49 o 6 10 0 0.67 -1.44 2.03 o 7 10 0 84.34 92.37 5.38 o 8 10 0 81.55 81.12 4.67 o 1 11 0 6.45 7.40 2.81 o 2 11 0 137.92 156.68 3.53 o 3 11 0 202.69 203.43 15.28 o 4 11 0 19.26 19.33 1.71 o 5 11 0 231.26 230.30 7.04 o 6 11 0 157.57 159.42 10.32 o 0 12 0 37.13 43.24 2.61 o 1 12 0 68.84 71.38 2.20 o 2 12 0 53.96 56.18 2.04 o 3 12 0 110.45 119.67 4.01 o 4 12 0 188.78 205.60 5.60 o -14 1 1 0.33 1.39 2.42 o -13 1 1 4.07 3.41 2.14 o -12 1 1 62.08 59.41 1.84 o -11 1 1 1779.75 1754.14 30.35 o -10 1 1 68.15 64.12 1.73 o -9 1 1 2.20 5.15 3.84 o -8 1 1 1056.92 1030.36 37.78 o -7 1 1 1449.61 1516.38 40.71 o -6 1 1 0.32 0.77 1.19 o -5 1 1 126.99 119.88 7.15 o -4 1 1 4679.58 4590.26 172.01 o -3 1 1 4351.94 4474.84 171.60 o -2 1 1 2502.19 2561.82 106.24 o -1 1 1 0.02 1.46 0.98 o 0 1 1 1147.05 1228.87 91.06 o 1 1 1 5976.80 5092.57 373.12 o 2 1 1 3689.37 3325.71 409.10 o 3 1 1 609.14 605.10 52.77 o 4 1 1 190.94 150.27 10.32 o 5 1 1 1561.60 1631.61 106.73 o 6 1 1 0.29 -0.02 1.16 o 7 1 1 206.51 194.49 5.21 o 8 1 1 685.44 679.21 12.91 o 9 1 1 743.62 771.01 25.97 o 10 1 1 716.86 726.21 10.79 o 11 1 1 402.69 390.52 8.64 o 12 1 1 84.74 84.86 2.22 o 13 1 1 125.68 134.59 2.80 o -14 2 1 114.07 117.56 3.85 o -13 2 1 82.71 81.53 3.07 o -12 2 1 181.71 162.60 4.64 o -11 2 1 426.42 436.40 8.26 o -10 2 1 449.57 449.43 8.09 o -9 2 1 442.38 430.17 7.40 o -8 2 1 45.21 53.72 2.06 o -7 2 1 295.19 291.87 5.48 o -6 2 1 36.65 25.95 1.37 o -5 2 1 129.95 109.32 3.13 o -4 2 1 650.82 606.68 6.07 o -3 2 1 583.92 550.03 5.32 o -2 2 1 1010.65 1042.43 6.68 o -1 2 1 16414.39 16031.47 33.73 o 0 2 1 264.79 273.11 3.22 o 1 2 1 2.61 0.09 1.55 o 2 2 1 3064.41 2612.80 10.94 o 3 2 1 518.62 458.47 4.77 o 4 2 1 5.49 5.48 0.96 o 5 2 1 311.71 334.66 4.80 o 6 2 1 185.87 218.53 4.34 o 7 2 1 124.36 119.46 3.17 o 8 2 1 52.85 54.32 2.11 o 9 2 1 0.02 -0.64 2.42 o 10 2 1 2027.23 1908.29 16.74 o 11 2 1 64.22 69.33 2.70 o 12 2 1 9.98 11.87 2.06 o 13 2 1 77.86 70.98 3.11 o -13 3 1 121.03 121.69 3.76 o -12 3 1 1.31 -0.32 2.92 o -11 3 1 78.32 69.87 2.79 o -10 3 1 81.64 79.19 2.79 o -9 3 1 154.08 151.62 4.27 o -8 3 1 583.90 608.21 8.49 o -7 3 1 562.38 667.90 8.27 o -6 3 1 1.14 2.37 1.96 o -5 3 1 242.14 247.21 4.59 o -4 3 1 392.26 503.73 5.78 o -3 3 1 237.39 200.40 3.68 o -2 3 1 12.67 17.00 1.14 o -1 3 1 68.12 56.60 1.75 o 0 3 1 2380.60 2472.31 10.95 o 1 3 1 1021.22 1006.24 6.81 o 2 3 1 320.68 298.13 3.94 o 3 3 1 0.40 2.28 1.51 o 4 3 1 666.56 676.11 6.54 o 5 3 1 63.04 76.67 2.34 o 6 3 1 394.15 399.81 5.87 o 7 3 1 385.88 384.32 6.19 o 8 3 1 401.18 371.34 6.69 o 9 3 1 65.39 71.55 2.43 o 10 3 1 0.15 0.37 2.60 o 11 3 1 28.51 29.52 2.24 o 12 3 1 76.11 73.05 3.02 o 13 3 1 101.36 103.46 3.53 o -13 4 1 2.43 2.79 2.74 o -12 4 1 1.04 3.88 1.92 o -11 4 1 56.27 60.16 2.70 o -10 4 1 60.53 69.42 2.65 o -9 4 1 166.63 169.54 4.60 o -8 4 1 5.60 6.07 1.64 o -7 4 1 149.04 163.96 4.74 o -6 4 1 140.77 154.99 4.19 o -5 4 1 1845.70 2066.96 13.53 o -4 4 1 23.43 22.73 1.33 o -3 4 1 1490.58 1662.84 10.83 o -2 4 1 351.48 398.50 5.07 o -1 4 1 1391.54 1531.59 9.57 o 0 4 1 5.36 4.29 1.00 o 1 4 1 2869.75 2956.09 13.51 o 2 4 1 6.43 7.81 1.00 o 3 4 1 737.96 693.59 6.71 o 4 4 1 962.13 962.00 8.35 o 5 4 1 40.74 47.13 1.65 o 6 4 1 434.14 404.60 6.20 o 7 4 1 15.07 14.44 1.51 o 8 4 1 86.34 88.53 2.93 o 9 4 1 54.94 55.09 2.29 o 10 4 1 33.67 29.53 2.06 o 11 4 1 5.94 10.96 1.87 o 12 4 1 190.78 176.39 5.65 o -13 5 1 75.54 77.57 3.34 o -12 5 1 163.45 182.63 5.69 o -11 5 1 98.24 100.87 3.34 o -10 5 1 44.17 47.19 2.47 o -9 5 1 148.89 167.94 4.73 o -8 5 1 65.81 66.43 2.56 o -7 5 1 566.94 598.57 8.66 o -6 5 1 40.33 39.94 1.97 o -5 5 1 164.86 178.25 4.51 o -4 5 1 2143.71 2206.27 14.29 o -3 5 1 1012.78 1051.40 9.26 o -2 5 1 159.19 159.84 3.74 o -1 5 1 78.05 65.81 1.88 o 0 5 1 93.47 76.68 2.34 o 1 5 1 968.55 935.38 8.10 o 2 5 1 628.01 582.20 6.55 o 3 5 1 46.02 55.26 1.65 o 4 5 1 1371.72 1333.15 10.63 o 5 5 1 157.71 156.24 4.05 o 6 5 1 40.69 34.40 1.74 o 7 5 1 63.14 56.95 2.11 o 8 5 1 59.23 55.15 2.20 o 9 5 1 346.58 322.85 7.12 o 10 5 1 29.12 30.44 2.24 o 11 5 1 0.01 -2.92 2.92 o 12 5 1 308.04 319.40 8.25 o -12 6 1 1.40 1.23 3.06 o -11 6 1 14.52 13.20 2.19 o -10 6 1 70.33 75.38 3.02 o -9 6 1 711.73 739.44 11.11 o -8 6 1 8.35 10.14 1.83 o -7 6 1 0.16 3.42 2.51 o -6 6 1 777.06 812.10 10.02 o -5 6 1 1210.57 1262.79 11.92 o -4 6 1 107.61 98.93 2.89 o -3 6 1 133.68 113.86 3.26 o -2 6 1 2094.02 2154.79 14.11 o -1 6 1 2709.29 2971.37 16.58 o 0 6 1 330.27 302.89 5.16 o 1 6 1 203.08 205.54 4.43 o 2 6 1 1042.69 996.43 9.30 o 3 6 1 693.34 655.89 7.71 o 4 6 1 136.25 142.80 4.18 o 5 6 1 239.02 230.19 5.12 o 6 6 1 26.18 24.91 1.65 o 7 6 1 535.95 524.07 8.21 o 8 6 1 144.98 121.75 3.53 o 9 6 1 155.05 152.28 4.59 o 10 6 1 193.97 177.89 5.19 o 11 6 1 316.95 322.97 7.98 o -11 7 1 11.11 13.66 2.19 o -10 7 1 147.09 146.13 4.50 o -9 7 1 11.14 15.12 2.19 o -8 7 1 91.87 107.43 3.12 o -7 7 1 59.88 61.05 2.56 o -6 7 1 10.79 13.93 1.83 o -5 7 1 337.05 382.45 7.13 o -4 7 1 15.85 17.54 1.78 o -3 7 1 52.57 50.62 2.15 o -2 7 1 0.70 1.19 2.24 o -1 7 1 88.16 90.34 2.71 o 0 7 1 5.92 8.17 1.46 o 1 7 1 172.54 186.34 4.60 o 2 7 1 2.04 3.52 2.01 o 3 7 1 602.71 581.86 7.93 o 4 7 1 0.37 1.05 2.01 o 5 7 1 55.89 61.46 2.24 o 6 7 1 104.51 97.29 2.75 o 7 7 1 78.09 77.75 2.61 o 8 7 1 31.41 23.36 1.97 o 9 7 1 87.13 85.13 2.88 o 10 7 1 41.97 40.73 2.42 o 11 7 1 25.94 26.87 2.47 o -11 8 1 0.20 -3.33 3.33 o -10 8 1 17.52 25.49 2.33 o -9 8 1 386.03 432.27 9.39 o -8 8 1 5.14 10.00 1.92 o -7 8 1 21.39 20.83 2.19 o -6 8 1 310.10 320.44 7.35 o -5 8 1 1963.26 2037.48 17.35 o -4 8 1 45.18 44.69 2.24 o -3 8 1 169.20 173.14 4.55 o -2 8 1 212.59 201.33 5.25 o -1 8 1 367.57 362.10 6.77 o 0 8 1 26.75 22.72 1.74 o 1 8 1 74.58 73.84 2.38 o 2 8 1 203.92 204.40 5.34 o 3 8 1 783.08 766.42 9.76 o 4 8 1 134.53 136.66 4.09 o 5 8 1 277.93 278.97 6.37 o 6 8 1 469.54 442.35 8.08 o 7 8 1 473.52 440.55 8.59 o 8 8 1 25.56 17.14 2.10 o 9 8 1 59.65 63.26 2.79 o 10 8 1 69.21 77.05 3.16 o -10 9 1 1.56 4.93 3.10 o -9 9 1 14.12 19.46 2.42 o -8 9 1 278.26 289.08 8.02 o -7 9 1 366.81 387.33 8.74 o -6 9 1 79.03 76.92 2.98 o -5 9 1 963.09 974.73 12.62 o -4 9 1 213.57 213.06 5.98 o -3 9 1 834.98 803.75 11.07 o -2 9 1 18.33 18.69 1.92 o -1 9 1 13.87 12.01 1.74 o 0 9 1 89.06 100.71 2.98 o 1 9 1 42.36 37.59 2.10 o 2 9 1 122.80 108.17 3.17 o 3 9 1 77.66 81.00 2.66 o 4 9 1 267.27 253.74 6.41 o 5 9 1 637.26 632.29 10.13 o 6 9 1 45.53 43.44 2.38 o 7 9 1 46.92 38.32 2.24 o 8 9 1 424.65 400.36 8.89 o 9 9 1 27.79 32.26 2.42 o -8 10 1 33.07 32.81 2.65 o -7 10 1 0.84 2.88 2.92 o -6 10 1 291.24 337.12 8.44 o -5 10 1 4.08 3.93 2.05 o -4 10 1 157.06 169.35 5.10 o -3 10 1 124.83 136.39 3.76 o -2 10 1 110.66 112.81 3.25 o -1 10 1 33.59 36.48 2.24 o 0 10 1 164.33 162.13 4.68 o 1 10 1 24.30 27.87 2.10 o 2 10 1 95.47 107.52 3.07 o 3 10 1 52.26 42.08 2.38 o 4 10 1 160.55 160.45 5.05 o 5 10 1 55.53 57.68 2.65 o 6 10 1 0.99 3.97 2.60 o 7 10 1 21.66 20.88 2.19 o 8 10 1 5.24 2.88 3.20 o -7 11 1 0.52 -2.60 3.06 o -6 11 1 27.57 32.21 2.60 o -5 11 1 55.23 53.65 2.88 o -4 11 1 0.58 -1.14 2.83 o -3 11 1 3.24 7.85 1.92 o -2 11 1 5.41 7.63 1.87 o -1 11 1 9.85 8.81 1.92 o 0 11 1 35.94 35.52 2.29 o 1 11 1 90.44 83.16 3.02 o 2 11 1 181.25 171.55 5.37 o 3 11 1 2.82 4.75 2.92 o 4 11 1 8.67 4.84 1.96 o 5 11 1 27.17 34.68 2.42 o 6 11 1 118.20 128.67 3.76 o -4 12 1 1.26 0.18 3.42 o -3 12 1 53.55 58.81 2.93 o -2 12 1 233.32 239.74 6.71 o -1 12 1 102.70 107.64 3.57 o 0 12 1 87.52 85.79 3.30 o 1 12 1 113.30 115.37 3.62 o 2 12 1 7.14 4.75 3.20 o 3 12 1 43.00 51.02 2.83 o -14 0 2 164.27 152.54 4.77 o -13 0 2 180.78 169.94 5.37 o -12 0 2 361.50 335.94 7.86 o -11 0 2 455.27 437.58 8.27 o -10 0 2 552.46 561.05 8.64 o -9 0 2 44.91 45.43 2.06 o -8 0 2 2798.98 2662.77 16.96 o -7 0 2 1016.38 928.20 9.11 o -6 0 2 3416.28 3409.41 16.97 o -5 0 2 540.79 574.50 6.26 o -4 0 2 2937.46 3355.56 14.58 o -3 0 2 2660.21 2626.84 12.04 o -2 0 2 27865.85 25428.75 51.56 o -1 0 2 6714.59 6607.49 20.16 o 0 0 2 9631.89 9627.27 23.82 o 1 0 2 1275.09 1203.30 7.39 o 2 0 2 93.55 71.04 2.16 o 3 0 2 6833.80 6512.99 22.37 o 4 0 2 140.41 132.84 3.36 o 5 0 2 2618.45 2566.81 14.82 o 6 0 2 393.12 406.49 6.29 o 7 0 2 39.46 43.04 1.97 o 8 0 2 101.87 113.54 3.30 o 9 0 2 1472.00 1506.14 14.58 o 10 0 2 95.52 112.11 3.25 o 11 0 2 32.38 30.03 2.33 o 12 0 2 212.07 201.34 5.79 o -14 1 2 82.12 75.75 2.28 o -13 1 2 54.87 50.84 1.94 o -12 1 2 250.21 238.48 4.79 o -11 1 2 118.47 103.51 2.25 o -10 1 2 217.15 204.25 4.79 o -9 1 2 2225.83 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