#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/77/2237731.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_2237731_Fobs loop_ _publ_author_name 'Khadri, Amina' 'Bouchene, Rafika' 'Bouacida, Sofiane' 'Merazig, Hocine' 'Roisnel, Thierry' _publ_section_title ; 4-(Dimethylamino)pyridinium tetrachloridoferrate(III) ; _journal_coeditor_code WM2729 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m190 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.726 _cell_angle_gamma 90.000 _cell_length_a 9.0360 _cell_length_b 14.0492 _cell_length_c 10.2077 _exptl_crystal_F_000 644.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file wm2729Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.27 _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+1/2, -z+1/2' '-x, -y, -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 1146.82 1075.09 21.27 o 4 0 0 3391.56 3323.36 91.54 o 6 0 0 3642.25 3369.60 95.59 o 8 0 0 1037.39 1024.89 36.57 o 2 1 0 1220.62 1218.83 29.90 o 3 1 0 234.37 239.74 9.33 o 4 1 0 75.59 84.77 5.40 o 5 1 0 9.75 3.78 1.80 o 6 1 0 8476.65 8393.13 159.47 o 7 1 0 8.16 11.17 3.57 o 8 1 0 5447.17 5140.96 101.12 o 9 1 0 68.23 103.59 18.68 o 10 1 0 8.11 11.98 11.53 o 0 2 0 7162.29 5065.62 550.70 o 1 2 0 31.82 25.60 2.52 o 2 2 0 25692.33 25604.57 336.61 o 3 2 0 230.29 208.30 7.44 o 4 2 0 166.86 182.58 9.72 o 5 2 0 24.45 32.34 4.68 o 6 2 0 61.42 50.97 6.29 o 7 2 0 0.34 -0.96 3.54 o 8 2 0 1415.51 1372.64 51.33 o 9 2 0 9.09 22.38 12.61 o 10 2 0 401.63 394.87 40.38 o 1 3 0 23.32 16.95 2.91 o 2 3 0 50298.36 51310.11 727.10 o 3 3 0 41.83 44.02 3.81 o 4 3 0 3070.44 2895.97 49.00 o 5 3 0 332.13 348.58 11.38 o 6 3 0 7704.67 7679.27 175.13 o 7 3 0 1.49 4.14 4.93 o 8 3 0 355.59 370.16 39.47 o 9 3 0 177.05 143.85 25.90 o 10 3 0 128.32 144.65 27.60 o 11 3 0 56.33 66.73 21.18 o 0 4 0 6505.75 6390.30 125.79 o 1 4 0 600.88 646.13 13.29 o 2 4 0 1838.51 1742.03 27.83 o 3 4 0 410.72 455.26 11.05 o 4 4 0 1059.70 1065.69 22.53 o 5 4 0 203.11 202.50 8.81 o 6 4 0 810.16 781.78 29.08 o 7 4 0 25.70 17.04 6.46 o 8 4 0 2924.45 2975.59 94.97 o 9 4 0 189.01 149.02 28.68 o 10 4 0 736.92 724.08 56.45 o 11 4 0 17.34 6.87 17.04 o 1 5 0 1208.87 1157.24 21.38 o 2 5 0 4518.30 4603.02 66.59 o 3 5 0 537.91 545.35 12.66 o 4 5 0 208.70 181.75 7.79 o 5 5 0 2.97 8.17 3.46 o 6 5 0 4417.58 4363.04 81.15 o 7 5 0 29.07 28.98 13.56 o 8 5 0 974.13 1043.87 69.91 o 9 5 0 2.50 5.79 13.52 o 10 5 0 158.28 177.47 33.56 o 11 5 0 1.99 12.89 18.34 o 0 6 0 28286.73 27473.87 514.64 o 1 6 0 119.71 106.72 6.66 o 2 6 0 9595.32 9965.44 137.59 o 3 6 0 86.96 68.03 7.79 o 4 6 0 2544.92 2512.73 46.24 o 5 6 0 387.47 402.40 21.67 o 6 6 0 444.97 466.99 16.93 o 7 6 0 1078.52 1119.86 29.99 o 8 6 0 1573.48 1556.47 94.39 o 9 6 0 6.42 46.28 17.78 o 10 6 0 29.44 43.67 21.69 o 1 7 0 1529.25 1578.17 29.41 o 2 7 0 30.72 45.98 5.40 o 3 7 0 11.46 17.66 4.00 o 4 7 0 719.50 741.07 16.69 o 5 7 0 629.01 637.37 17.15 o 6 7 0 3274.04 3201.43 83.73 o 7 7 0 7.72 3.63 5.91 o 8 7 0 3442.79 3358.04 105.23 o 9 7 0 0.16 -0.45 15.16 o 10 7 0 3.34 -11.30 14.54 o 0 8 0 33298.24 32339.39 940.05 o 1 8 0 32.56 40.28 6.18 o 2 8 0 2146.96 2169.72 48.81 o 3 8 0 1.59 2.67 3.59 o 4 8 0 12.50 17.20 4.69 o 5 8 0 1.25 0.03 3.85 o 6 8 0 401.23 424.08 24.82 o 7 8 0 378.36 362.67 23.85 o 8 8 0 530.06 505.43 29.42 o 9 8 0 103.42 98.25 30.72 o 10 8 0 17.32 17.43 18.34 o 1 9 0 863.02 839.52 26.63 o 2 9 0 184.26 181.58 13.46 o 3 9 0 9.27 13.12 5.48 o 4 9 0 179.12 160.11 12.43 o 5 9 0 106.79 97.51 9.70 o 6 9 0 5399.68 5071.29 130.76 o 7 9 0 255.48 241.05 21.99 o 8 9 0 1584.95 1576.40 63.25 o 9 9 0 5.97 4.71 18.51 o 10 9 0 55.51 89.33 32.65 o 0 10 0 6272.11 5983.29 184.32 o 1 10 0 0.35 6.24 4.84 o 2 10 0 1548.36 1686.33 43.52 o 3 10 0 0.47 5.30 5.28 o 4 10 0 67.17 64.57 9.07 o 5 10 0 16.21 34.56 8.23 o 6 10 0 466.31 418.97 32.96 o 7 10 0 79.36 104.70 18.56 o 8 10 0 181.91 238.40 25.39 o 9 10 0 31.55 -5.85 17.83 o 1 11 0 282.66 268.91 20.15 o 2 11 0 3111.42 3134.65 70.49 o 3 11 0 238.90 257.87 17.85 o 4 11 0 264.47 301.50 21.62 o 5 11 0 5.30 12.80 7.12 o 6 11 0 1366.38 1404.95 74.85 o 7 11 0 57.31 38.10 11.69 o 8 11 0 117.91 80.76 17.29 o 9 11 0 182.97 172.36 45.09 o 0 12 0 1062.90 1156.31 58.43 o 1 12 0 534.27 542.14 39.18 o 2 12 0 1260.05 1263.86 49.92 o 3 12 0 28.87 38.17 10.23 o 4 12 0 93.72 133.67 15.75 o 5 12 0 885.67 877.02 45.17 o 6 12 0 475.40 461.54 43.69 o 7 12 0 123.14 126.74 22.23 o 8 12 0 1448.53 1467.39 68.75 o 1 13 0 314.42 394.87 27.27 o 2 13 0 1074.49 1010.45 39.59 o 3 13 0 1011.17 1036.75 42.68 o 4 13 0 366.43 338.44 29.92 o 5 13 0 32.03 40.67 13.33 o 6 13 0 893.04 913.29 47.97 o 7 13 0 36.19 20.53 13.49 o 8 13 0 112.42 89.22 33.68 o 0 14 0 3357.74 3512.96 131.51 o 1 14 0 2.75 2.45 8.65 o 2 14 0 1022.83 959.77 49.21 o 3 14 0 54.99 61.15 12.86 o 4 14 0 253.05 216.28 24.92 o 5 14 0 63.01 64.49 16.54 o 6 14 0 179.29 219.26 26.26 o 7 14 0 284.52 236.66 32.50 o 1 15 0 1229.52 1290.75 49.23 o 2 15 0 26.56 21.53 10.67 o 3 15 0 93.72 62.77 15.89 o 4 15 0 0.77 -5.84 9.80 o 5 15 0 48.71 28.03 13.72 o 6 15 0 550.40 569.55 48.70 o 0 16 0 3275.06 3535.81 192.46 o 1 16 0 231.79 172.22 21.42 o 2 16 0 157.03 144.06 19.31 o 3 16 0 3.29 -9.37 9.37 o 4 16 0 18.80 23.40 13.97 o 5 16 0 2.35 9.91 12.90 o 1 17 0 220.31 216.91 24.77 o 2 17 0 138.77 143.13 24.33 o 3 17 0 11.00 16.31 14.00 o 4 17 0 6.27 13.19 12.93 o 0 18 0 125.48 118.96 34.93 o 1 18 0 119.58 120.70 24.13 o -9 0 1 572.17 490.50 30.21 o -7 0 1 4847.42 4826.11 133.70 o -5 0 1 97.19 87.81 7.79 o -3 0 1 564.69 636.97 14.34 o 1 0 1 562.37 493.24 12.71 o 3 0 1 98.84 106.65 7.07 o 5 0 1 411.57 441.60 20.08 o 7 0 1 6364.13 6378.86 178.03 o 9 0 1 706.49 723.57 43.84 o -10 1 1 506.78 444.67 32.60 o -9 1 1 361.71 348.70 31.75 o -8 1 1 0.14 -5.32 5.32 o -7 1 1 3055.97 2975.86 70.48 o -6 1 1 9.87 14.66 3.02 o -5 1 1 497.89 481.24 10.14 o -4 1 1 14.28 20.18 2.12 o -3 1 1 619.00 660.04 13.82 o -2 1 1 0.26 -1.21 1.21 o -1 1 1 16115.98 16096.18 318.73 o 0 1 1 87.28 46.36 3.80 o 1 1 1 12454.12 12602.14 240.41 o 2 1 1 526.12 545.94 10.93 o 3 1 1 303.89 331.40 7.24 o 4 1 1 486.79 505.30 13.08 o 5 1 1 1902.15 1921.07 37.00 o 6 1 1 110.09 127.73 6.42 o 7 1 1 1374.27 1317.52 32.34 o 8 1 1 84.66 101.16 15.31 o 9 1 1 36.75 49.20 9.39 o 10 1 1 84.11 86.04 19.02 o -10 2 1 46.31 34.76 14.31 o -9 2 1 591.86 534.86 39.87 o -8 2 1 294.88 253.67 20.40 o -6 2 1 26.38 27.90 5.49 o -5 2 1 2253.05 2189.06 47.42 o -4 2 1 169.77 180.26 11.46 o -3 2 1 105.65 141.20 5.45 o -2 2 1 1774.67 1833.06 29.22 o -1 2 1 33.49 38.23 2.93 o 0 2 1 800.22 812.92 15.22 o 1 2 1 6299.61 6386.54 81.43 o 2 2 1 715.09 732.92 14.20 o 3 2 1 645.45 770.81 13.48 o 4 2 1 143.91 183.54 7.62 o 5 2 1 5619.01 5559.54 89.52 o 6 2 1 0.44 6.29 2.76 o 7 2 1 2110.85 2092.75 45.25 o 8 2 1 114.66 111.48 8.70 o 9 2 1 463.54 459.44 45.94 o 10 2 1 81.28 58.84 18.97 o 11 2 1 260.86 272.14 34.70 o -11 3 1 0.54 -2.73 13.63 o -10 3 1 0.22 -0.51 12.10 o -9 3 1 1163.01 1049.61 64.17 o -8 3 1 432.58 514.18 40.44 o -7 3 1 286.81 308.57 19.40 o -6 3 1 0.52 -1.40 4.36 o -5 3 1 399.98 382.56 22.00 o -4 3 1 235.59 255.56 8.40 o -3 3 1 9433.68 9066.38 121.48 o -2 3 1 395.32 437.06 12.76 o -1 3 1 24846.41 25710.18 364.70 o 0 3 1 37.90 37.08 3.22 o 1 3 1 16721.65 16665.34 207.81 o 2 3 1 15.04 14.98 2.51 o 3 3 1 8387.81 8147.24 110.28 o 4 3 1 164.71 156.42 7.72 o 5 3 1 1.42 2.76 2.69 o 6 3 1 134.79 121.41 12.33 o 7 3 1 79.28 76.03 5.35 o 8 3 1 67.49 84.92 11.20 o 9 3 1 393.03 353.41 41.97 o 10 3 1 6.77 23.74 17.55 o 11 3 1 98.18 134.76 28.74 o -11 4 1 424.70 471.42 51.23 o -10 4 1 20.22 13.46 14.94 o -9 4 1 118.89 164.81 29.02 o -8 4 1 63.26 58.58 11.21 o -7 4 1 2033.72 1995.85 56.65 o -6 4 1 3.54 8.36 5.47 o -5 4 1 12490.07 12208.28 207.78 o -4 4 1 466.65 474.60 12.88 o -3 4 1 97.82 96.21 5.56 o -2 4 1 339.11 369.53 9.39 o -1 4 1 15385.49 15791.33 224.67 o 0 4 1 9.11 6.18 2.86 o 1 4 1 10377.78 10880.90 156.91 o 2 4 1 196.64 235.15 11.25 o 3 4 1 8986.07 9086.05 132.61 o 4 4 1 512.82 537.10 11.44 o 5 4 1 9053.05 8680.54 151.54 o 6 4 1 2.83 4.24 3.23 o 7 4 1 614.31 557.59 16.55 o 8 4 1 3.81 15.39 14.14 o 9 4 1 401.28 364.94 45.49 o 10 4 1 10.01 8.41 14.71 o 11 4 1 659.03 760.54 70.93 o -11 5 1 12.47 10.96 17.78 o -10 5 1 8.88 26.75 18.23 o -9 5 1 1569.58 1583.04 92.97 o -8 5 1 157.86 131.72 23.91 o -7 5 1 97.24 125.74 21.79 o -6 5 1 406.19 413.15 21.17 o -5 5 1 162.07 160.04 9.20 o -4 5 1 2.55 3.00 2.27 o -3 5 1 14753.97 14772.02 198.34 o -2 5 1 83.94 87.08 6.85 o -1 5 1 2623.26 2427.41 38.53 o 0 5 1 58.97 63.88 4.93 o 1 5 1 12689.61 12637.79 170.87 o 2 5 1 980.72 1141.66 23.52 o 3 5 1 10616.85 10648.87 145.44 o 4 5 1 151.16 159.23 8.05 o 5 5 1 449.98 445.23 22.43 o 6 5 1 183.71 188.30 10.87 o 7 5 1 234.79 248.05 12.23 o 8 5 1 3.67 3.86 14.14 o 9 5 1 176.97 233.07 38.22 o 10 5 1 2.46 -5.34 13.23 o -11 6 1 8.83 0.06 17.04 o -10 6 1 53.90 62.07 21.64 o -9 6 1 674.35 688.82 65.99 o -8 6 1 18.63 31.29 17.61 o -7 6 1 1318.40 1321.39 31.12 o -6 6 1 138.14 128.38 12.59 o -5 6 1 1485.42 1437.45 33.74 o -4 6 1 1.89 1.31 2.47 o -3 6 1 502.95 555.50 14.56 o -2 6 1 49.86 47.77 4.99 o -1 6 1 215.84 264.06 13.84 o 0 6 1 64.91 58.13 5.31 o 1 6 1 233.22 213.50 9.59 o 2 6 1 150.31 167.98 10.43 o 3 6 1 32.03 42.76 4.83 o 4 6 1 1.04 0.93 2.75 o 5 6 1 2004.30 1904.95 45.46 o 6 6 1 7.49 7.03 4.48 o 7 6 1 1118.01 1186.05 32.73 o 8 6 1 36.23 47.05 9.13 o 9 6 1 1108.47 995.66 75.25 o 10 6 1 1.53 -8.06 15.84 o -10 7 1 3.48 3.52 15.50 o -9 7 1 173.46 149.30 33.00 o -8 7 1 300.52 257.32 41.40 o -7 7 1 3612.56 3781.89 82.35 o -6 7 1 106.43 93.75 8.85 o -5 7 1 84.86 96.64 7.81 o -4 7 1 3.08 4.91 3.24 o -3 7 1 1262.94 1251.64 26.37 o -2 7 1 240.84 242.65 10.86 o -1 7 1 14800.27 14737.79 201.15 o 0 7 1 68.23 63.85 5.95 o 1 7 1 4711.98 4581.25 74.11 o 2 7 1 614.86 639.00 18.85 o 3 7 1 672.15 680.83 19.54 o 4 7 1 11.41 10.24 4.69 o 5 7 1 2151.55 2127.28 55.84 o 6 7 1 42.38 45.17 7.33 o 7 7 1 1053.41 1052.19 46.95 o 8 7 1 127.09 115.09 14.41 o 9 7 1 25.25 49.35 22.94 o 10 7 1 1.25 15.05 20.27 o -10 8 1 9.15 2.33 17.49 o -9 8 1 493.48 498.40 61.50 o -8 8 1 1.09 -7.09 7.09 o -7 8 1 2566.86 2594.55 74.12 o -6 8 1 699.51 602.06 27.32 o -5 8 1 828.54 866.47 23.18 o -4 8 1 49.80 44.49 6.47 o -3 8 1 286.25 320.11 22.37 o -2 8 1 200.92 189.48 12.94 o -1 8 1 147.91 133.23 10.16 o 0 8 1 3385.83 3428.18 64.46 o 1 8 1 1722.18 1639.42 44.97 o 2 8 1 52.98 57.30 9.57 o 3 8 1 9.95 12.37 4.80 o 4 8 1 17.59 16.24 5.13 o 5 8 1 226.83 212.36 12.34 o 6 8 1 247.92 237.47 17.66 o 7 8 1 3502.42 3542.95 111.82 o 8 8 1 2.04 -5.68 7.20 o 9 8 1 145.51 144.42 35.95 o 10 8 1 0.21 3.18 19.31 o -10 9 1 75.00 96.77 31.75 o -9 9 1 158.22 196.95 41.51 o -8 9 1 402.63 368.47 29.56 o -7 9 1 837.30 808.65 35.69 o -6 9 1 546.99 588.98 31.40 o -5 9 1 262.00 271.45 15.74 o -4 9 1 263.41 284.14 16.54 o -3 9 1 27.86 37.64 7.19 o -2 9 1 376.26 398.41 19.93 o -1 9 1 4410.06 4548.89 90.76 o 0 9 1 292.49 329.73 16.89 o 1 9 1 4785.61 4872.23 151.64 o 2 9 1 209.58 214.57 15.65 o 3 9 1 26.61 42.10 7.38 o 4 9 1 12.66 13.02 5.41 o 5 9 1 257.88 245.06 15.78 o 6 9 1 684.42 707.39 48.94 o 7 9 1 327.16 373.32 29.97 o 8 9 1 152.89 138.47 26.81 o 9 9 1 10.55 34.24 24.31 o -9 10 1 9.42 -5.74 16.81 o -8 10 1 2.04 1.14 9.18 o -7 10 1 1285.76 1184.48 48.36 o -6 10 1 11.67 2.74 8.19 o -5 10 1 3106.71 3200.68 77.72 o -4 10 1 976.16 1049.87 31.80 o -3 10 1 830.70 817.50 39.24 o -2 10 1 890.41 905.20 29.30 o -1 10 1 226.32 226.18 15.63 o 0 10 1 333.96 315.23 21.19 o 1 10 1 42.42 47.64 8.19 o 2 10 1 395.03 378.08 20.76 o 3 10 1 123.75 132.17 12.47 o 4 10 1 194.82 197.28 14.71 o 5 10 1 3014.78 2992.85 80.00 o 6 10 1 9.68 10.71 8.10 o 7 10 1 293.96 364.09 27.57 o 8 10 1 3.57 6.01 9.90 o 9 10 1 106.00 64.68 29.59 o -9 11 1 389.61 396.12 62.70 o -8 11 1 54.42 33.52 13.99 o -7 11 1 23.24 34.62 11.97 o -6 11 1 115.06 129.28 17.58 o -5 11 1 357.05 405.35 30.73 o -4 11 1 735.83 661.05 30.23 o -3 11 1 2862.83 2798.46 86.29 o -2 11 1 893.66 861.94 41.30 o -1 11 1 1488.84 1422.39 45.54 o 0 11 1 97.02 58.54 10.28 o 1 11 1 1858.51 1839.87 62.46 o 2 11 1 84.99 92.22 11.24 o 3 11 1 2554.05 2560.09 72.36 o 4 11 1 908.83 957.81 35.27 o 5 11 1 12.43 5.82 8.36 o 6 11 1 210.84 265.97 25.50 o 7 11 1 182.32 163.68 29.02 o 8 11 1 90.77 73.10 17.11 o 9 11 1 138.70 101.54 35.49 o -8 12 1 66.67 41.40 16.02 o -7 12 1 737.65 587.31 37.78 o -6 12 1 100.20 77.59 15.31 o -5 12 1 1349.04 1368.89 54.36 o -4 12 1 200.63 212.77 19.41 o -3 12 1 13.82 6.48 7.66 o -2 12 1 742.92 718.04 42.62 o -1 12 1 1360.30 1384.92 63.16 o 0 12 1 6.43 16.69 11.89 o 1 12 1 263.69 245.47 20.84 o 2 12 1 841.70 836.30 37.68 o 3 12 1 289.94 269.95 21.67 o 4 12 1 55.52 74.21 12.36 o 5 12 1 1621.34 1731.34 64.09 o 6 12 1 37.23 40.47 12.59 o 7 12 1 420.19 387.12 37.35 o 8 12 1 139.60 110.46 21.67 o -8 13 1 8.78 19.05 14.94 o -7 13 1 414.07 374.35 37.98 o -6 13 1 37.49 36.74 15.69 o -5 13 1 14.92 5.55 9.39 o -4 13 1 0.35 11.97 8.44 o -3 13 1 514.09 503.99 31.03 o -2 13 1 33.41 42.21 10.63 o -1 13 1 1599.42 1601.18 52.65 o 0 13 1 0.52 -3.70 6.28 o 1 13 1 1257.23 1169.82 43.36 o 2 13 1 9.41 -1.54 6.84 o 3 13 1 405.43 375.28 26.36 o 4 13 1 252.90 226.41 25.13 o 5 13 1 0.60 -3.41 9.42 o 6 13 1 78.86 89.68 17.38 o 7 13 1 251.13 235.50 31.54 o -7 14 1 57.15 84.71 21.48 o -6 14 1 35.69 27.89 13.42 o -5 14 1 99.58 92.76 17.69 o -4 14 1 3.23 -1.43 9.20 o -3 14 1 32.02 21.98 13.78 o -2 14 1 108.72 117.74 16.62 o -1 14 1 3.01 9.07 8.55 o 0 14 1 612.11 628.35 36.33 o 1 14 1 41.68 39.84 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