#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/27/2222782.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_2222782_Fobs loop_ _publ_author_name 'Graia, Mohsen' 'Ksiksi, Regaya' 'Driss, Ahmed' _publ_section_title ; Nonapiperidinium monohydrogen decavanadate tetranitrate ; _journal_coeditor_code LH2828 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m953 _journal_page_last m954 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.858 _cell_angle_beta 110.335 _cell_angle_gamma 92.457 _cell_length_a 11.5933 _cell_length_b 13.2900 _cell_length_c 14.6761 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.7832 _[local]_cod_data_source_file lh2828Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ksi23 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.19 _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' 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 5.60 14.40 3.81 o 3 0 0 7548.81 7949.73 41.70 o 4 0 0 1171.96 1205.76 19.83 o 5 0 0 985.61 959.28 20.84 o 6 0 0 1186.59 1090.51 24.11 o 7 0 0 2417.90 2503.33 38.62 o 8 0 0 386.38 394.58 19.95 o 9 0 0 570.05 625.04 25.59 o 10 0 0 1593.08 1662.70 40.94 o 11 0 0 967.76 920.04 36.51 o 12 0 0 36.60 66.02 26.43 o 13 0 0 28.39 32.22 27.23 o -13 1 0 99.40 79.80 31.99 o -12 1 0 12.40 42.90 25.27 o -11 1 0 661.97 639.29 32.57 o -10 1 0 1601.10 1580.13 40.00 o -9 1 0 451.31 471.43 23.29 o -8 1 0 13.26 13.20 12.96 o -7 1 0 4.55 10.27 11.35 o -6 1 0 105.38 100.46 9.79 o -5 1 0 728.35 623.28 17.05 o -4 1 0 7613.89 6819.88 44.43 o -3 1 0 21427.80 21177.03 66.58 o -2 1 0 7934.75 7599.80 32.91 o -1 1 0 25674.58 28238.67 180.09 o 1 1 0 28635.74 34082.36 215.74 o 2 1 0 633.19 628.27 11.43 o 3 1 0 8.26 55.45 6.24 o 4 1 0 449.49 537.99 14.66 o 5 1 0 612.84 549.38 17.13 o 6 1 0 7844.50 7688.16 61.29 o 7 1 0 12789.05 12456.21 84.00 o 8 1 0 5316.51 5129.83 59.61 o 9 1 0 14.93 35.43 15.15 o 10 1 0 443.55 478.92 25.10 o 11 1 0 251.82 244.73 19.39 o 12 1 0 0.01 25.19 21.83 o 13 1 0 14.33 18.75 25.23 o -13 2 0 318.57 318.14 44.30 o -12 2 0 25.55 38.45 17.93 o -11 2 0 244.80 270.52 23.33 o -10 2 0 720.25 724.75 29.28 o -9 2 0 4.41 0.69 14.92 o -8 2 0 368.95 335.88 18.90 o -7 2 0 293.86 301.63 17.09 o -6 2 0 39.42 64.21 8.29 o -5 2 0 354.92 269.55 13.24 o -4 2 0 3569.46 2718.85 28.74 o -3 2 0 35566.64 33805.39 85.67 o -2 2 0 1077.22 885.60 13.15 o -1 2 0 352.15 351.31 7.30 o 0 2 0 3368.97 3796.67 89.62 o 1 2 0 12113.65 12503.63 41.59 o 2 2 0 5729.87 6537.60 35.48 o 3 2 0 16015.84 16191.32 64.15 o 4 2 0 65.13 66.24 7.00 o 5 2 0 4464.22 4583.92 44.43 o 6 2 0 6435.10 6401.70 57.35 o 7 2 0 13607.83 13260.39 88.84 o 8 2 0 5364.90 5070.31 60.66 o 9 2 0 240.41 233.86 20.51 o 10 2 0 69.15 89.64 14.06 o 11 2 0 45.13 58.44 15.03 o 12 2 0 143.15 144.33 35.07 o 13 2 0 84.03 93.51 35.48 o -13 3 0 165.86 195.76 36.27 o -12 3 0 6.24 -18.38 18.38 o -11 3 0 1.18 -5.43 16.64 o -10 3 0 31.76 35.15 15.09 o -9 3 0 776.90 675.30 27.06 o -8 3 0 2317.25 2182.78 39.37 o -7 3 0 1176.71 1190.32 27.51 o -6 3 0 362.75 408.18 16.19 o -5 3 0 73.58 132.32 11.67 o -4 3 0 1066.54 848.38 17.28 o -3 3 0 1501.50 1255.61 18.68 o -2 3 0 12338.93 12841.33 50.24 o -1 3 0 54845.90 61327.27 386.12 o 0 3 0 244.02 227.50 15.23 o 1 3 0 43588.89 51814.94 383.73 o 2 3 0 44259.95 49682.38 416.41 o 3 3 0 492.80 281.87 11.39 o 4 3 0 2491.72 2419.87 30.11 o 5 3 0 689.73 752.33 20.36 o 6 3 0 2660.69 2743.14 38.96 o 7 3 0 2689.80 2649.78 42.41 o 8 3 0 508.62 493.26 23.36 o 9 3 0 16.02 28.65 16.01 o 10 3 0 82.07 83.50 14.77 o 11 3 0 157.12 160.03 17.13 o 12 3 0 392.54 361.88 41.48 o 13 3 0 295.75 291.38 40.43 o -13 4 0 29.27 32.03 30.87 o -12 4 0 0.15 -18.66 18.66 o -11 4 0 0.45 9.15 15.80 o -10 4 0 479.87 444.59 25.79 o -9 4 0 2333.07 2331.87 44.80 o -8 4 0 4389.39 3986.03 52.40 o -7 4 0 1947.73 1760.88 33.17 o -6 4 0 1314.10 1311.11 26.59 o -5 4 0 0.70 -1.55 8.81 o -4 4 0 546.97 541.11 15.48 o -3 4 0 5480.11 5734.86 40.25 o -2 4 0 1875.24 1988.44 22.73 o -1 4 0 3093.96 2958.06 26.15 o 0 4 0 199.82 206.95 10.40 o 1 4 0 1384.73 1381.44 19.61 o 2 4 0 557.02 406.08 12.83 o 3 4 0 579.47 899.46 19.16 o 4 4 0 2879.74 2776.63 34.36 o 5 4 0 41.91 58.98 8.59 o 6 4 0 393.05 417.25 19.22 o 7 4 0 109.08 128.90 12.20 o 8 4 0 1339.46 1314.12 34.74 o 9 4 0 1406.24 1459.73 39.97 o 10 4 0 313.35 265.05 24.71 o 11 4 0 57.48 73.73 15.03 o 12 4 0 209.33 262.56 38.27 o -13 5 0 51.42 39.33 31.49 o -12 5 0 287.69 287.21 25.47 o -11 5 0 306.37 306.67 25.59 o -10 5 0 499.31 466.69 25.45 o -9 5 0 1969.19 1894.05 41.35 o -8 5 0 2736.73 2575.51 43.63 o -7 5 0 1240.36 1244.23 29.40 o -6 5 0 90.87 81.97 9.75 o -5 5 0 123.24 133.14 11.62 o -4 5 0 1040.34 1140.79 22.17 o -3 5 0 11080.89 10468.71 58.03 o -2 5 0 23020.67 23973.45 84.08 o -1 5 0 16506.96 17824.25 70.46 o 0 5 0 60.93 4.06 9.51 o 1 5 0 720.29 796.76 17.09 o 2 5 0 5328.88 5146.65 42.73 o 3 5 0 69.21 33.09 7.34 o 4 5 0 2368.92 2669.56 35.73 o 5 5 0 106.57 122.66 11.21 o 6 5 0 165.04 174.75 15.02 o 7 5 0 361.61 344.68 20.47 o 8 5 0 2558.14 2611.46 47.88 o 9 5 0 1859.62 1915.79 45.87 o 10 5 0 232.36 278.49 24.26 o 11 5 0 30.09 43.93 17.76 o 12 5 0 67.36 21.61 30.83 o -13 6 0 134.77 155.23 32.07 o -12 6 0 480.71 506.52 30.50 o -11 6 0 525.86 522.86 28.50 o -10 6 0 26.04 44.49 16.94 o -9 6 0 177.40 171.22 16.10 o -8 6 0 13.50 31.28 14.19 o -7 6 0 315.53 308.95 18.32 o -6 6 0 359.97 350.34 18.17 o -5 6 0 1951.57 1853.58 31.10 o -4 6 0 72.91 104.02 8.55 o -3 6 0 6928.35 7184.21 52.25 o -2 6 0 31653.98 32100.86 106.64 o -1 6 0 32898.18 33575.79 108.02 o 0 6 0 1896.78 2158.38 20.31 o 1 6 0 3007.17 3339.50 35.82 o 2 6 0 2.73 -3.16 9.32 o 3 6 0 1312.11 1358.51 26.00 o 4 6 0 2386.59 2531.70 36.75 o 5 6 0 1816.65 1790.35 34.53 o 6 6 0 823.77 848.46 26.89 o 7 6 0 29.91 22.84 14.55 o 8 6 0 1309.92 1365.77 37.91 o 9 6 0 1092.73 1075.65 38.25 o 10 6 0 78.50 46.78 19.72 o 11 6 0 63.77 73.00 15.89 o -13 7 0 26.86 7.19 30.25 o -12 7 0 248.96 299.15 25.17 o -11 7 0 356.59 376.73 25.87 o -10 7 0 158.71 161.96 15.69 o -9 7 0 14.85 -11.63 15.61 o -8 7 0 108.87 108.97 14.34 o -7 7 0 1152.61 1124.93 29.77 o -6 7 0 5772.90 5598.31 58.44 o -5 7 0 3224.74 3193.25 42.39 o -4 7 0 6778.05 6640.60 56.10 o -3 7 0 5762.24 6128.01 52.44 o -2 7 0 21844.83 23184.87 98.96 o -1 7 0 13301.44 14936.37 79.17 o 0 7 0 27.31 8.95 6.92 o 1 7 0 372.18 337.32 14.85 o 2 7 0 56.12 88.06 8.87 o 3 7 0 14.29 16.88 10.93 o 4 7 0 2423.87 2346.06 38.64 o 5 7 0 7710.82 7811.71 73.26 o 6 7 0 3910.41 3864.32 55.41 o 7 7 0 119.93 127.50 15.07 o 8 7 0 550.64 528.58 27.99 o 9 7 0 239.94 188.06 18.45 o 10 7 0 64.94 40.06 18.58 o 11 7 0 148.62 142.63 19.22 o -12 8 0 53.82 60.64 16.66 o -11 8 0 2.94 -6.03 18.23 o -10 8 0 75.82 56.12 18.73 o -9 8 0 204.63 196.23 16.79 o -8 8 0 57.13 64.75 12.38 o -7 8 0 9.83 -6.54 13.82 o -6 8 0 2688.00 2694.31 43.68 o -5 8 0 3577.25 3579.24 47.72 o -4 8 0 1878.04 1940.52 34.10 o -3 8 0 136.05 103.65 10.76 o -2 8 0 1603.72 1775.33 31.88 o -1 8 0 339.25 368.98 16.64 o 0 8 0 5597.01 5656.97 37.91 o 1 8 0 4525.09 4470.63 49.04 o 2 8 0 1685.78 1647.55 32.46 o 3 8 0 434.37 462.19 19.55 o 4 8 0 3077.12 3096.04 47.14 o 5 8 0 6801.80 6786.46 72.44 o 6 8 0 2702.78 2588.57 48.87 o 7 8 0 144.27 120.91 16.27 o 8 8 0 22.16 22.52 15.26 o 9 8 0 10.96 14.60 16.99 o 10 8 0 203.96 237.82 21.14 o -12 9 0 6.58 8.07 18.75 o -11 9 0 39.93 53.04 15.46 o -10 9 0 355.78 356.74 26.46 o -9 9 0 801.29 769.08 31.49 o -8 9 0 340.94 317.62 22.28 o -7 9 0 1313.68 1165.33 32.76 o -6 9 0 25.52 49.55 11.41 o -5 9 0 292.33 342.92 19.39 o -4 9 0 11.35 -2.78 12.61 o -3 9 0 102.95 86.00 10.89 o -2 9 0 106.88 87.07 11.28 o -1 9 0 456.79 474.90 19.63 o 0 9 0 4930.75 5120.67 57.28 o 1 9 0 7703.11 8069.89 69.77 o 2 9 0 2118.82 2203.29 39.14 o 3 9 0 55.84 39.01 14.64 o 4 9 0 128.53 128.94 14.04 o 5 9 0 1142.81 1219.17 35.00 o 6 9 0 606.32 559.39 28.20 o 7 9 0 79.40 59.35 14.34 o 8 9 0 169.24 175.55 19.18 o 9 9 0 4.03 -3.34 17.13 o 10 9 0 223.01 206.01 22.93 o -12 10 0 0.02 -7.19 19.70 o -11 10 0 60.20 41.70 21.74 o -10 10 0 305.26 313.92 25.12 o -9 10 0 781.49 726.69 32.40 o -8 10 0 513.57 498.10 25.08 o -7 10 0 143.32 148.86 14.01 o -6 10 0 653.30 585.80 24.99 o -5 10 0 62.09 44.73 15.35 o -4 10 0 1186.41 1188.56 31.21 o -3 10 0 3053.76 2977.77 45.46 o -2 10 0 1174.55 1169.27 30.78 o -1 10 0 538.36 568.30 23.06 o 0 10 0 1381.59 1445.23 23.98 o 1 10 0 592.17 717.35 25.12 o 2 10 0 344.38 353.10 19.91 o 3 10 0 50.37 48.24 12.53 o 4 10 0 148.20 183.08 14.59 o 5 10 0 0.94 22.28 14.92 o 6 10 0 169.00 181.88 17.11 o 7 10 0 1141.06 1167.12 40.17 o 8 10 0 716.13 683.01 35.43 o 9 10 0 30.16 24.97 20.69 o -11 11 0 18.72 -18.45 21.40 o -10 11 0 88.67 89.55 17.72 o -9 11 0 91.32 130.52 16.27 o -8 11 0 111.78 94.48 15.46 o -7 11 0 39.34 78.27 13.05 o -6 11 0 1.08 -14.83 14.83 o -5 11 0 79.28 67.36 12.34 o -4 11 0 1123.46 1052.79 31.34 o -3 11 0 2391.98 2446.82 45.40 o -2 11 0 1617.35 1616.94 38.04 o -1 11 0 6.77 -13.63 13.63 o 0 11 0 113.97 115.13 9.28 o 1 11 0 349.54 336.87 20.58 o 2 11 0 347.79 309.53 20.86 o 3 11 0 190.56 185.21 15.87 o 4 11 0 654.10 616.99 27.58 o 5 11 0 2.79 14.47 16.68 o 6 11 0 561.21 667.51 31.04 o 7 11 0 1152.11 1072.38 42.28 o 8 11 0 376.48 377.60 31.39 o -10 12 0 19.81 38.17 20.15 o -9 12 0 58.71 93.12 15.15 o -8 12 0 23.74 32.12 16.27 o -7 12 0 392.07 339.95 24.67 o -6 12 0 173.32 146.87 16.32 o -5 12 0 71.74 67.31 12.87 o -4 12 0 1460.25 1461.00 39.16 o -3 12 0 1473.47 1520.67 39.33 o -2 12 0 776.09 788.49 29.17 o -1 12 0 38.41 18.28 13.71 o 0 12 0 45.41 29.98 11.00 o 1 12 0 83.83 82.19 12.83 o 2 12 0 1107.85 1070.02 34.98 o 3 12 0 946.82 916.73 33.63 o 4 12 0 724.88 688.24 32.83 o 5 12 0 94.85 93.55 16.30 o 6 12 0 155.97 144.03 18.86 o 7 12 0 313.44 290.26 24.30 o -9 13 0 58.76 58.12 20.43 o -8 13 0 447.86 437.01 29.26 o -7 13 0 616.93 581.73 32.29 o -6 13 0 653.44 653.31 31.17 o -5 13 0 6.77 -7.28 15.72 o -4 13 0 932.44 903.46 33.28 o -3 13 0 832.64 821.82 31.56 o -2 13 0 0.98 11.00 14.68 o -1 13 0 222.12 216.75 20.13 o 0 13 0 121.00 158.92 10.98 o 1 13 0 41.49 20.94 16.42 o 2 13 0 572.76 566.43 28.98 o 3 13 0 969.86 957.22 36.85 o 4 13 0 609.64 579.21 32.27 o 5 13 0 124.84 136.48 17.89 o 6 13 0 11.03 10.46 20.02 o -8 14 0 79.85 51.10 23.20 o -7 14 0 427.58 436.47 29.81 o -6 14 0 366.66 389.50 26.26 o -5 14 0 10.76 24.02 16.08 o -4 14 0 86.18 59.03 16.53 o -3 14 0 139.45 104.15 17.22 o -2 14 0 317.35 335.88 25.08 o -1 14 0 779.45 814.50 35.33 o 0 14 0 483.34 490.25 20.47 o 1 14 0 113.45 119.00 17.29 o 2 14 0 25.81 18.15 19.44 o 3 14 0 680.04 623.30 34.68 o 4 14 0 544.53 509.77 33.93 o 5 14 0 39.49 27.42 19.98 o -7 15 0 2.21 23.42 19.31 o -6 15 0 7.43 34.01 16.88 o -5 15 0 35.65 35.09 19.61 o -4 15 0 47.37 42.80 20.24 o -3 15 0 2.21 -12.68 17.18 o -2 15 0 349.00 315.19 28.05 o -1 15 0 946.87 952.97 40.08 o 0 15 0 687.48 718.97 24.84 o 1 15 0 129.01 132.34 19.70 o 2 15 0 11.64 1.12 18.21 o 3 15 0 135.08 139.38 20.15 o -4 16 0 340.61 314.33 28.82 o -3 16 0 47.58 48.76 20.51 o -2 16 0 29.52 25.03 20.39 o -1 16 0 150.99 115.88 20.90 o 0 16 0 77.95 93.60 13.08 o -1 -16 1 141.67 108.62 20.51 o 0 -16 1 68.65 57.74 14.18 o 1 -16 1 16.67 5.58 19.12 o 2 -16 1 5.09 32.29 18.04 o 3 -16 1 62.77 61.54 20.51 o 4 -16 1 24.29 47.36 19.37 o 5 -16 1 6.70 29.62 19.52 o -4 -15 1 25.55 -21.40 22.56 o -3 -15 1 1.38 -5.57 20.24 o -2 -15 1 25.16 31.17 19.50 o -1 -15 1 82.20 104.02 17.56 o 0 -15 1 223.29 250.24 15.49 o 1 -15 1 124.54 91.98 17.11 o 2 -15 1 14.93 -4.03 16.49 o 3 -15 1 0.14 -17.22 17.22 o 4 -15 1 34.50 36.88 19.11 o 5 -15 1 116.62 152.52 18.15 o 6 -15 1 56.52 51.69 20.90 o 7 -15 1 2.74 13.97 18.26 o -5 -14 1 84.34 75.21 17.46 o -4 -14 1 178.22 181.98 20.62 o -3 -14 1 165.95 171.87 18.32 o -2 -14 1 1.88 -17.74 17.74 o -1 -14 1 73.86 73.25 15.59 o 0 -14 1 273.64 256.44 16.77 o 1 -14 1 18.52 42.21 15.35 o 2 -14 1 0.04 -2.75 14.46 o 3 -14 1 0.09 0.93 15.50 o 4 -14 1 54.43 77.93 14.96 o 5 -14 1 134.93 123.45 18.15 o 6 -14 1 106.51 149.11 15.99 o 7 -14 1 15.24 6.44 19.50 o 8 -14 1 22.92 10.20 19.95 o -7 -13 1 25.06 33.65 19.46 o -6 -13 1 1.07 12.33 17.74 o -5 -13 1 169.26 142.07 19.76 o -4 -13 1 247.16 219.03 20.00 o -3 -13 1 286.71 246.39 22.65 o -2 -13 1 15.09 7.94 17.09 o -1 -13 1 13.79 24.52 15.05 o 0 -13 1 12.64 15.00 13.33 o 1 -13 1 51.73 30.67 15.74 o 2 -13 1 143.54 177.68 15.69 o 3 -13 1 46.05 48.67 17.24 o 4 -13 1 22.64 31.19 15.48 o 5 -13 1 261.23 298.55 22.34 o 6 -13 1 46.92 61.67 13.39 o 7 -13 1 4.99 -1.98 17.05 o 8 -13 1 20.80 19.98 20.47 o 9 -13 1 40.54 32.53 21.61 o -8 -12 1 86.09 98.91 19.63 o -7 -12 1 268.84 266.67 23.10 o -6 -12 1 71.41 85.74 16.02 o -5 -12 1 98.57 97.08 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