#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/85/2238526.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_2238526_Fobs loop_ _publ_author_name 'Said, Mohamed El Hadi' 'Bouacida, Sofiane' 'Merazig, Hocine' 'Belfaitah, Ali' 'Chibani, Aissa' 'Bouraiou, Abdelmalek' _publ_section_title ; 2-Hydroxymethyl-1,3-dimethyl-1H-benzimidazol-3-ium iodide ; _journal_coeditor_code LH5638 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1429 _journal_page_last o1430 _journal_volume 69 _journal_year 2013 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P -2bc 2a' _symmetry_space_group_name_H-M 'P 21 n b' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.5690 _cell_length_b 10.1342 _cell_length_c 16.9357 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.6325 _[local]_cod_data_source_file lh5638Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P m n b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.83 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, -z' 'x+1/2, -y+1/2, z+1/2' '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 -4 0 0 39181.70 41610.49 669.34 o -2 0 0 140499.72 144615.44 2333.05 o 2 0 0 140485.22 145098.91 2293.44 o 4 0 0 39192.99 41410.68 799.57 o 6 0 0 13701.22 14389.76 250.01 o 8 0 0 3535.05 3279.82 82.13 o 10 0 0 934.62 859.13 48.61 o -5 2 0 3201.39 3273.72 57.46 o -4 2 0 893.18 779.74 13.84 o -3 2 0 12025.32 12549.25 158.08 o -2 2 0 1576.01 1330.49 15.21 o -1 2 0 18423.83 19509.58 182.65 o 0 2 0 6121.34 6488.10 107.81 o 1 2 0 18432.10 19159.46 221.72 o 2 2 0 1567.72 1346.50 13.94 o 3 2 0 12023.55 12613.20 104.22 o 4 2 0 897.10 815.30 11.52 o 5 2 0 3199.31 3276.37 33.03 o 6 2 0 523.97 528.43 14.11 o 7 2 0 689.47 670.93 17.45 o 8 2 0 50.67 52.88 11.44 o 9 2 0 140.48 131.81 15.57 o 10 2 0 2.64 -11.39 11.39 o -5 4 0 2838.93 2838.94 37.15 o -4 4 0 1646.02 1664.72 86.12 o -3 4 0 10090.45 10083.66 175.28 o -2 4 0 4164.28 4099.77 53.45 o -1 4 0 12211.79 11803.81 197.33 o 0 4 0 3509.30 3706.70 67.76 o 1 4 0 12226.17 11869.68 197.62 o 2 4 0 4168.67 4259.57 54.94 o 3 4 0 10089.39 10509.83 103.01 o 4 4 0 1645.37 1741.56 24.18 o 5 4 0 2835.32 2951.78 37.23 o 6 4 0 247.05 230.90 18.03 o 7 4 0 756.43 766.77 42.32 o 8 4 0 50.04 41.54 11.09 o 9 4 0 236.18 220.47 18.87 o 10 4 0 3.86 -13.87 17.63 o -5 6 0 51.06 27.01 7.76 o -4 6 0 4639.94 4649.24 64.79 o -3 6 0 380.79 438.76 16.47 o -2 6 0 9918.63 9580.21 117.93 o -1 6 0 115.74 33.23 7.40 o 0 6 0 12744.07 11795.83 200.96 o 1 6 0 116.06 46.43 8.13 o 2 6 0 9922.83 9561.59 167.73 o 3 6 0 380.82 454.16 20.60 o 4 6 0 4641.22 4651.98 54.20 o 5 6 0 50.97 28.88 6.14 o 6 6 0 1303.18 1323.78 25.25 o 7 6 0 4.09 8.60 6.97 o 8 6 0 252.75 264.67 19.28 o 9 6 0 17.85 12.46 11.67 o -5 8 0 566.78 606.95 21.18 o -4 8 0 1397.95 1373.30 26.00 o -3 8 0 1041.34 982.56 21.88 o -2 8 0 2512.35 2431.73 79.37 o -1 8 0 2942.05 2843.94 61.38 o 0 8 0 3895.15 3719.32 76.03 o 1 8 0 2936.62 2817.68 62.54 o 2 8 0 2512.34 2375.85 56.44 o 3 8 0 1039.37 992.04 33.95 o 4 8 0 1399.25 1344.84 30.99 o 5 8 0 567.02 586.86 21.58 o 6 8 0 622.27 605.62 23.18 o 7 8 0 180.15 202.27 23.80 o 8 8 0 151.55 172.67 24.38 o -5 10 0 925.11 979.85 28.00 o -4 10 0 252.05 226.55 13.23 o -3 10 0 1934.26 1903.08 59.71 o -2 10 0 577.20 554.40 19.19 o -1 10 0 3740.69 3531.86 76.90 o 0 10 0 396.37 363.47 22.49 o 1 10 0 3739.09 3525.91 78.21 o 2 10 0 578.28 552.54 27.71 o 3 10 0 1934.21 1824.19 52.82 o 4 10 0 251.63 230.92 16.55 o 5 10 0 926.24 924.78 29.36 o 6 10 0 30.01 24.50 10.27 o 7 10 0 317.80 350.85 31.05 o 8 10 0 15.38 1.31 15.53 o -4 12 0 865.01 930.96 32.07 o -3 12 0 145.51 176.29 14.29 o -2 12 0 1715.88 1705.13 36.61 o -1 12 0 241.28 324.73 18.67 o 0 12 0 1646.51 1568.81 48.75 o 1 12 0 241.29 306.16 25.10 o 2 12 0 1717.99 1665.88 52.53 o 3 12 0 145.53 167.88 21.76 o 4 12 0 865.20 893.20 30.67 o 5 12 0 72.87 114.08 15.38 o 6 12 0 196.88 225.12 18.92 o -3 14 0 116.97 124.49 16.69 o -2 14 0 59.48 78.02 18.72 o -1 14 0 239.54 216.34 21.91 o 0 14 0 28.48 40.18 11.38 o 1 14 0 239.11 214.60 23.51 o 2 14 0 59.61 103.89 19.30 o 3 14 0 116.56 84.16 19.15 o 4 14 0 48.15 57.77 13.94 o 5 14 0 55.67 74.99 14.61 o 0 16 0 235.53 264.66 25.97 o -5 0 1 3109.76 2944.28 57.02 o -1 0 1 12785.90 14144.60 155.26 o 1 0 1 12793.21 13256.63 162.53 o 3 0 1 10155.90 10196.73 83.80 o 5 0 1 3105.26 3049.17 38.30 o 7 0 1 614.12 549.88 20.70 o 9 0 1 101.82 85.38 30.25 o -5 1 1 44.45 45.60 5.76 o -4 1 1 805.47 889.89 23.36 o -2 1 1 2934.94 3121.66 52.38 o 1 1 1 1497.57 1528.46 12.00 o 2 1 1 2931.39 3176.77 19.72 o 3 1 1 75.27 84.44 2.70 o 4 1 1 806.85 898.92 8.82 o 5 1 1 44.47 48.33 2.81 o 6 1 1 80.22 79.11 5.17 o 7 1 1 28.60 16.46 5.98 o 8 1 1 159.07 130.71 10.10 o 9 1 1 9.99 1.05 7.50 o 10 1 1 102.41 101.27 11.40 o -5 2 1 1316.75 1303.88 19.40 o -4 2 1 5580.59 5651.75 98.38 o -3 2 1 5096.63 5209.04 50.56 o -2 2 1 12951.46 13324.74 127.04 o -1 2 1 8218.35 8364.58 62.39 o 0 2 1 19984.00 21527.24 247.83 o 1 2 1 8222.83 8623.43 70.15 o 2 2 1 12949.90 13583.13 103.74 o 3 2 1 5097.14 5184.16 32.22 o 4 2 1 5582.27 5507.95 37.51 o 5 2 1 1316.43 1321.84 14.09 o 6 2 1 1588.71 1538.95 17.39 o 7 2 1 275.79 263.35 9.94 o 8 2 1 269.64 252.11 15.16 o 9 2 1 59.35 47.89 8.84 o 10 2 1 34.16 28.04 11.37 o -6 3 1 99.73 110.13 8.71 o -5 3 1 347.62 331.55 15.24 o -4 3 1 100.16 52.71 3.26 o -3 3 1 1790.97 1844.01 14.80 o -2 3 1 285.09 177.45 3.55 o -1 3 1 1499.41 1469.17 15.06 o 0 3 1 1742.30 1807.83 25.08 o 1 3 1 1502.08 1462.76 17.62 o 2 3 1 285.07 181.51 4.74 o 3 3 1 1790.29 1878.67 17.12 o 4 3 1 100.18 58.02 3.23 o 5 3 1 346.76 330.21 6.69 o 6 3 1 99.74 104.59 5.65 o 7 3 1 84.39 92.57 6.83 o 8 3 1 13.57 1.12 6.70 o 9 3 1 42.26 52.37 8.85 o 10 3 1 2.99 13.01 8.99 o -6 4 1 1943.58 1868.01 39.03 o -5 4 1 466.74 476.05 11.96 o -4 4 1 6205.66 6162.79 52.71 o -3 4 1 1033.75 1001.70 12.22 o -2 4 1 15366.36 15376.45 113.26 o -1 4 1 1930.09 1920.24 66.93 o 0 4 1 26159.26 26623.45 305.80 o 1 4 1 1928.03 1973.39 28.27 o 2 4 1 15363.54 15277.23 189.15 o 3 4 1 1033.46 1036.60 11.65 o 4 4 1 6207.95 6312.96 47.03 o 5 4 1 466.94 485.82 9.16 o 6 4 1 1944.02 1936.62 35.71 o 7 4 1 113.90 115.85 7.56 o 8 4 1 347.19 346.47 14.67 o 9 4 1 12.73 13.75 7.61 o 10 4 1 45.76 37.95 9.86 o -6 5 1 249.87 253.05 13.20 o -5 5 1 95.47 82.40 4.92 o -4 5 1 1017.34 1062.50 31.72 o -3 5 1 20.40 19.56 2.44 o -2 5 1 2256.01 2326.71 24.11 o -1 5 1 356.96 330.21 10.30 o 0 5 1 2299.31 2552.81 36.06 o 1 5 1 358.29 330.41 12.26 o 2 5 1 2256.72 2356.21 34.88 o 3 5 1 20.31 13.22 2.99 o 4 5 1 1017.26 1096.60 13.45 o 5 5 1 95.14 74.00 4.93 o 6 5 1 249.86 260.83 8.71 o 7 5 1 78.61 74.90 8.01 o 8 5 1 85.55 94.38 9.40 o 9 5 1 18.90 7.76 7.82 o -6 6 1 2.49 6.53 6.38 o -5 6 1 2606.55 2681.37 30.95 o -4 6 1 30.66 36.69 4.58 o -3 6 1 7193.84 7101.06 56.54 o -2 6 1 72.83 73.68 4.64 o -1 6 1 12541.13 12234.17 157.29 o 0 6 1 0.33 0.90 6.24 o 1 6 1 12538.71 11951.54 627.92 o 2 6 1 72.65 74.98 7.33 o 3 6 1 7192.00 7306.20 88.69 o 4 6 1 30.66 33.47 4.11 o 5 6 1 2606.35 2637.08 26.05 o 6 6 1 2.48 9.15 4.20 o 7 6 1 646.00 673.87 15.51 o 8 6 1 6.59 12.68 7.02 o 9 6 1 105.25 117.43 11.33 o -6 7 1 27.92 20.89 7.40 o -5 7 1 10.79 4.97 3.95 o -4 7 1 102.29 104.26 6.53 o -3 7 1 59.70 62.46 4.91 o -2 7 1 203.74 185.72 7.71 o -1 7 1 111.83 48.43 6.24 o 0 7 1 407.74 406.92 12.97 o 1 7 1 111.06 48.36 6.31 o 2 7 1 203.89 185.23 10.57 o 3 7 1 59.63 60.36 7.60 o 4 7 1 102.50 108.61 7.58 o 5 7 1 10.96 -0.48 4.28 o 6 7 1 27.85 28.52 5.23 o 7 7 1 7.32 3.86 5.76 o 8 7 1 0.17 -4.16 6.93 o 9 7 1 8.18 11.69 8.40 o -6 8 1 1063.55 1022.08 27.13 o -5 8 1 432.54 460.87 12.25 o -4 8 1 3429.68 3353.12 34.80 o -3 8 1 1216.19 1168.15 17.14 o -2 8 1 6901.07 6587.41 61.90 o -1 8 1 1874.41 1768.02 54.70 o 0 8 1 8038.71 7596.21 192.69 o 1 8 1 1874.75 1737.53 31.40 o 2 8 1 6902.54 6646.88 131.53 o 3 8 1 1215.86 1231.25 26.78 o 4 8 1 3429.60 3391.12 45.28 o 5 8 1 432.17 447.46 14.73 o 6 8 1 1063.85 1045.80 28.02 o 7 8 1 121.83 156.67 12.41 o 8 8 1 301.10 295.16 17.56 o -5 9 1 122.88 139.97 10.22 o -4 9 1 302.15 280.66 9.14 o -3 9 1 133.34 127.14 7.16 o -2 9 1 505.58 480.73 20.43 o -1 9 1 512.50 502.95 16.90 o 0 9 1 302.62 274.23 13.39 o 1 9 1 511.76 465.42 16.67 o 2 9 1 505.52 479.75 17.34 o 3 9 1 133.20 121.54 11.29 o 4 9 1 302.14 278.24 12.03 o 5 9 1 123.15 124.04 9.22 o 6 9 1 120.76 102.93 9.15 o 7 9 1 50.70 61.14 13.50 o 8 9 1 97.84 85.53 14.82 o -5 10 1 203.41 228.24 18.72 o -4 10 1 1292.35 1324.83 22.22 o -3 10 1 405.12 378.56 16.88 o -2 10 1 2427.00 2371.76 29.77 o -1 10 1 786.45 723.62 17.54 o 0 10 1 2820.06 2724.31 45.34 o 1 10 1 786.02 750.18 21.69 o 2 10 1 2427.60 2400.59 42.84 o 3 10 1 405.00 372.11 17.70 o 4 10 1 1292.04 1327.97 23.75 o 5 10 1 203.39 180.95 11.13 o 6 10 1 418.10 441.17 19.50 o 7 10 1 58.42 49.01 12.46 o 8 10 1 114.05 187.09 19.08 o -5 11 1 0.37 11.17 10.01 o -4 11 1 39.73 34.80 7.70 o -3 11 1 5.59 1.28 5.12 o -2 11 1 63.23 72.62 9.26 o -1 11 1 11.17 13.10 6.47 o 0 11 1 7.65 22.61 8.05 o 1 11 1 11.04 6.23 7.64 o 2 11 1 63.44 84.05 15.89 o 3 11 1 5.46 -4.50 7.59 o 4 11 1 39.45 37.53 7.51 o 5 11 1 0.35 -6.03 6.16 o 6 11 1 4.10 1.03 6.77 o 7 11 1 4.50 12.02 14.15 o -5 12 1 264.82 301.95 20.17 o -4 12 1 12.01 1.28 7.00 o -3 12 1 573.85 564.56 14.65 o -2 12 1 18.99 5.62 7.14 o -1 12 1 1037.78 1016.03 23.00 o 0 12 1 23.89 9.63 8.26 o 1 12 1 1037.17 1063.77 40.85 o 2 12 1 18.98 10.55 8.61 o 3 12 1 573.70 577.61 44.11 o 4 12 1 11.98 -0.28 6.59 o 5 12 1 264.97 273.18 14.32 o 6 12 1 10.40 15.63 7.64 o -4 13 1 97.97 129.28 16.54 o -3 13 1 56.74 63.56 8.45 o -2 13 1 149.08 147.29 9.80 o -1 13 1 69.49 66.05 8.73 o 0 13 1 67.36 66.40 9.40 o 1 13 1 69.47 74.44 11.49 o 2 13 1 149.35 146.73 14.29 o 3 13 1 56.72 54.00 11.70 o 4 13 1 98.00 110.35 10.60 o 5 13 1 55.23 61.35 9.54 o 6 13 1 25.81 21.15 9.62 o -4 14 1 118.44 119.85 16.11 o -3 14 1 233.78 276.48 15.85 o -2 14 1 250.18 269.74 12.50 o -1 14 1 400.87 502.63 16.72 o 0 14 1 300.17 297.42 15.95 o 1 14 1 400.74 515.53 23.12 o 2 14 1 250.32 234.21 20.02 o 3 14 1 233.76 271.57 19.19 o 4 14 1 118.52 109.52 10.92 o 5 14 1 126.94 139.02 16.49 o -3 15 1 7.31 8.56 12.91 o -2 15 1 2.17 -4.02 8.63 o -1 15 1 18.95 11.10 7.24 o 0 15 1 12.62 16.04 7.85 o 1 15 1 18.91 19.81 9.27 o 2 15 1 2.17 2.04 12.55 o 3 15 1 7.38 3.83 8.91 o 0 16 1 224.79 249.14 24.67 o -6 0 2 77.66 53.40 9.58 o -2 0 2 3003.25 2473.50 41.64 o 2 0 2 3018.77 2511.21 26.63 o 4 0 2 1554.05 1333.13 15.82 o 6 0 2 77.54 54.81 7.20 o 8 0 2 8.51 -9.06 9.06 o 10 0 2 45.05 38.04 13.95 o -6 1 2 271.27 239.44 20.75 o -5 1 2 1074.50 1062.42 28.87 o -3 1 2 5098.54 5435.85 91.27 o -2 1 2 2482.67 2714.66 47.16 o -1 1 2 6879.17 7067.48 113.32 o 0 1 2 4987.29 5370.83 56.81 o 1 1 2 6886.01 7243.62 59.26 o 2 1 2 2482.71 2718.17 17.14 o 3 1 2 5097.76 5600.12 34.64 o 4 1 2 916.22 983.91 8.70 o 5 1 2 1073.13 1100.59 9.82 o 6 1 2 271.41 240.64 7.51 o 7 1 2 248.97 254.67 9.73 o 8 1 2 47.49 42.38 8.76 o 9 1 2 90.89 95.22 10.06 o 10 1 2 8.20 24.52 9.12 o -6 2 2 577.70 579.67 20.17 o -5 2 2 3776.31 3887.49 74.87 o -4 2 2 3239.07 3217.01 42.78 o -3 2 2 10164.10 10607.03 166.72 o -2 2 2 8088.83 8223.63 132.77 o -1 2 2 29843.74 30725.89 522.21 o 0 2 2 6684.52 6575.70 77.84 o 1 2 2 29838.21 31365.59 310.67 o 2 2 2 8093.91 8387.06 57.29 o 3 2 2 10165.78 10557.66 66.88 o 4 2 2 3236.23 3275.37 32.33 o 5 2 2 3778.28 3886.98 28.92 o 6 2 2 577.29 552.43 14.02 o 7 2 2 912.21 889.80 15.96 o 8 2 2 174.66 168.93 11.97 o 9 2 2 129.06 135.21 11.37 o 10 2 2 37.71 44.40 9.81 o -6 3 2 760.44 730.14 23.80 o -5 3 2 112.20 106.21 11.17 o -4 3 2 1969.29 2053.77 29.88 o -3 3 2 88.77 97.39 6.18 o -2 3 2 5228.16 5301.11 40.89 o -1 3 2 1639.32 1665.83 16.61 o 0 3 2 12267.13 12807.15 309.93 o 1 3 2 1639.40 1724.54 19.48 o 2 3 2 5225.85 5396.52 38.54 o 3 3 2 88.76 103.54 3.50 o 4 3 2 1970.56 2001.89 18.39 o 5 3 2 112.17 107.31 4.94 o 6 3 2 760.42 752.29 11.83 o 7 3 2 50.83 49.92 6.03 o 8 3 2 134.31 141.08 10.20 o 9 3 2 5.26 8.65 7.67 o 10 3 2 22.55 25.89 9.28 o -6 4 2 819.78 800.66 25.39 o -5 4 2 1718.76 1723.65 31.05 o -4 4 2 2006.63 2155.77 43.61 o -3 4 2 3718.63 3619.44 46.51 o -2 4 2 5071.31 5309.17 47.06 o -1 4 2 9583.59 9270.86 91.37 o 0 4 2 9681.06 10258.44 121.43 o 1 4 2 9576.16 9420.72 111.53 o 2 4 2 5068.41 5443.03 70.31 o 3 4 2 3718.88 3615.50 31.63 o 4 4 2 2007.25 2114.20 23.01 o 5 4 2 1719.97 1725.05 18.23 o 6 4 2 819.74 840.13 12.96 o 7 4 2 346.02 358.78 11.65 o 8 4 2 185.59 174.64 11.18 o 9 4 2 18.53 26.18 8.24 o 10 4 2 33.67 30.11 11.18 o -6 5 2 136.21 156.27 13.20 o -5 5 2 270.43 285.24 11.42 o -4 5 2 166.24 139.27 8.49 o -3 5 2 661.85 686.75 9.16 o -2 5 2 328.17 267.89 7.73 o -1 5 2 1485.07 1422.09 19.37 o 0 5 2 1387.93 1408.31 25.10 o 1 5 2 1483.21 1451.21 23.70 o 2 5 2 326.90 269.81 10.10 o 3 5 2 661.43 710.58 12.06 o 4 5 2 167.01 143.43 5.67 o 5 5 2 270.89 314.82 8.18 o 6 5 2 136.30 139.58 6.72 o 7 5 2 72.79 88.98 7.19 o 8 5 2 20.06 18.05 7.06 o 9 5 2 7.79 7.56 7.52 o -6 6 2 984.74 1047.76 30.47 o -5 6 2 20.87 5.00 4.05 o -4 6 2 3182.40 3142.41 67.04 o -3 6 2 123.24 168.30 5.18 o -2 6 2 7171.09 7080.23 95.58 o -1 6 2 53.62 13.45 3.85 o 0 6 2 9487.09 9473.00 115.73 o 1 6 2 53.40 13.89 4.56 o 2 6 2 7170.47 7402.42 151.34 o 3 6 2 123.21 164.87 7.22 o 4 6 2 3181.89 3201.63 31.35 o 5 6 2 20.94 13.98 3.90 o 6 6 2 984.70 1007.89 15.41 o 7 6 2 2.12 6.34 5.25 o 8 6 2 222.27 225.65 12.92 o 9 6 2 12.96 18.11 8.44 o -6 7 2 5.85 23.22 9.29 o -5 7 2 338.55 359.66 43.75 o -4 7 2 42.08 42.75 5.90 o -3 7 2 874.31 844.11 13.16 o -2 7 2 127.39 93.58 8.79 o -1 7 2 1254.47 1183.75 19.13 o 0 7 2 1.21 0.62 4.56 o 1 7 2 1254.82 1193.05 23.34 o 2 7 2 128.41 84.50 7.64 o 3 7 2 874.22 839.96 17.63 o 4 7 2 41.69 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