#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/41/2234173.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_2234173_Fobs loop_ _publ_author_name 'Zhu, Run-Qiang' _publ_section_title ; Ammonium imidazolium dichromate ; _journal_coeditor_code FJ2526 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m389 _journal_volume 68 _journal_year 2012 _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 91.900 _cell_angle_gamma 90.000 _cell_length_a 5.6260 _cell_length_b 8.2749 _cell_length_c 21.5927 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file fj2526Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.74 _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 1 0 0 20827.45 19761.50 215.59 o 2 0 0 28584.44 24466.30 1024.61 o 3 0 0 12314.66 12937.11 252.17 o 4 0 0 3208.43 3124.33 75.98 o 5 0 0 361.74 279.45 16.51 o 6 0 0 238.73 200.75 17.10 o 7 0 0 20.32 -8.42 15.43 o 1 1 0 425.86 436.06 7.47 o 2 1 0 17.37 20.92 2.93 o 3 1 0 209.73 198.75 10.93 o 4 1 0 344.54 346.59 12.85 o 5 1 0 189.36 204.91 10.88 o 6 1 0 51.23 48.17 9.78 o 7 1 0 47.00 59.45 22.81 o 0 2 0 11175.81 12773.67 163.16 o 1 2 0 32210.11 28874.44 302.40 o 2 2 0 489.57 416.30 7.60 o 3 2 0 1641.77 1551.96 26.73 o 4 2 0 355.83 370.50 10.81 o 5 2 0 201.35 223.41 20.68 o 6 2 0 242.12 237.25 17.66 o 7 2 0 1.53 12.53 13.50 o 1 3 0 1435.16 1609.26 20.39 o 2 3 0 1216.30 1173.08 19.87 o 3 3 0 1293.37 1247.17 26.84 o 4 3 0 188.70 197.12 14.21 o 5 3 0 423.52 434.53 33.99 o 6 3 0 0.36 -1.69 8.39 o 7 3 0 7.42 -7.96 15.12 o 0 4 0 4884.58 5217.18 97.22 o 1 4 0 107.12 107.91 7.68 o 2 4 0 578.38 595.21 11.92 o 3 4 0 658.70 668.96 19.44 o 4 4 0 428.67 477.50 21.35 o 5 4 0 850.53 848.77 39.39 o 6 4 0 668.29 657.99 34.06 o 1 5 0 1994.88 2065.23 34.31 o 2 5 0 225.26 229.87 7.58 o 3 5 0 398.13 402.70 15.85 o 4 5 0 410.32 399.19 18.44 o 5 5 0 8.43 8.63 7.51 o 6 5 0 28.97 23.90 14.75 o 0 6 0 68.09 80.24 14.17 o 1 6 0 699.84 705.43 16.78 o 2 6 0 2196.28 2075.04 47.38 o 3 6 0 812.01 818.04 25.91 o 4 6 0 1060.55 1007.29 34.65 o 5 6 0 674.46 674.54 55.04 o 6 6 0 671.65 705.70 59.48 o 1 7 0 699.01 709.31 18.97 o 2 7 0 497.49 493.70 22.82 o 3 7 0 421.41 449.00 19.90 o 4 7 0 163.98 192.47 19.03 o 5 7 0 169.30 194.90 33.15 o 0 8 0 0.93 23.22 8.74 o 1 8 0 71.43 88.31 8.46 o 2 8 0 47.48 42.80 8.43 o 3 8 0 268.77 244.96 19.68 o 4 8 0 2.20 -1.69 10.39 o 1 9 0 482.47 460.98 22.09 o 2 9 0 533.11 513.95 28.32 o 3 9 0 347.89 337.12 32.24 o 0 10 0 50.83 52.21 30.39 o 1 10 0 321.08 306.03 24.54 o 2 10 0 32.72 28.32 15.10 o -7 1 1 275.38 290.18 33.98 o -6 1 1 982.78 969.59 33.02 o -5 1 1 1296.34 1291.30 33.89 o -4 1 1 4617.73 4634.04 87.74 o -3 1 1 3104.59 3104.54 44.90 o -2 1 1 961.65 794.35 10.97 o -1 1 1 834.96 893.26 13.63 o 1 1 1 3245.20 3371.56 58.18 o 2 1 1 1748.19 1803.72 33.54 o 3 1 1 1384.81 1369.39 28.45 o 4 1 1 356.67 334.16 10.93 o 5 1 1 581.42 582.05 18.20 o 6 1 1 130.42 124.81 10.27 o 7 1 1 357.24 370.09 31.24 o -7 2 1 253.74 257.88 26.07 o -6 2 1 393.73 429.33 20.28 o -5 2 1 925.54 853.08 29.66 o -4 2 1 951.71 984.18 20.81 o -3 2 1 468.89 466.85 9.70 o -2 2 1 3691.39 3863.80 45.60 o -1 2 1 619.50 661.19 20.57 o 0 2 1 1683.40 1797.84 20.43 o 1 2 1 11020.96 11414.09 134.07 o 2 2 1 1307.55 1203.37 24.41 o 3 2 1 4753.51 4781.06 73.67 o 4 2 1 3389.10 3267.42 62.55 o 5 2 1 870.97 877.66 25.38 o 6 2 1 727.61 720.05 33.26 o 7 2 1 513.27 482.40 37.57 o -7 3 1 29.00 16.99 19.14 o -6 3 1 199.10 232.16 20.08 o -5 3 1 471.16 479.88 19.69 o -4 3 1 1573.99 1597.27 38.32 o -3 3 1 1832.13 1735.81 26.63 o -2 3 1 1.81 1.00 3.17 o -1 3 1 622.28 696.14 10.63 o 0 3 1 1660.64 1605.17 20.14 o 1 3 1 4412.07 4519.94 54.32 o 2 3 1 5343.12 5211.71 75.10 o 3 3 1 3221.49 3197.45 53.02 o 4 3 1 189.66 205.01 9.13 o 5 3 1 3.20 7.69 5.87 o 6 3 1 23.80 44.88 13.36 o -6 4 1 267.44 215.49 21.41 o -5 4 1 196.73 220.94 13.95 o -4 4 1 653.92 630.15 21.54 o -3 4 1 57.07 87.23 11.72 o -2 4 1 7.96 21.05 5.79 o -1 4 1 1328.71 1462.46 21.59 o 0 4 1 391.33 449.38 8.96 o 1 4 1 946.52 946.33 15.92 o 2 4 1 4085.09 4217.12 63.57 o 3 4 1 3627.72 3396.48 66.68 o 4 4 1 2585.39 2476.09 67.54 o 5 4 1 1488.46 1461.44 43.14 o 6 4 1 593.97 559.80 35.84 o -6 5 1 41.22 55.35 16.44 o -5 5 1 19.85 26.88 8.27 o -4 5 1 17.47 39.65 15.26 o -3 5 1 195.89 191.36 11.28 o -2 5 1 1282.72 1225.60 28.25 o -1 5 1 1163.33 1162.49 20.73 o 0 5 1 4098.07 4194.99 63.74 o 1 5 1 4286.61 4235.97 65.62 o 2 5 1 4510.52 4568.50 76.93 o 3 5 1 2084.44 2168.34 82.12 o 4 5 1 368.81 379.42 26.69 o 5 5 1 82.50 73.80 12.94 o 6 5 1 83.75 109.70 20.47 o -6 6 1 25.17 16.12 19.40 o -5 6 1 18.02 16.36 9.86 o -4 6 1 79.69 81.95 10.25 o -3 6 1 1121.18 1094.10 32.29 o -2 6 1 1383.98 1380.35 37.01 o -1 6 1 3475.73 3497.07 60.68 o 0 6 1 3395.27 3461.14 59.24 o 1 6 1 1542.65 1546.11 30.32 o 2 6 1 338.65 317.18 11.71 o 3 6 1 2.22 7.67 6.13 o 4 6 1 618.37 627.50 26.04 o 5 6 1 7.62 12.83 11.49 o 6 6 1 92.73 94.55 43.33 o -5 7 1 54.64 86.02 30.01 o -4 7 1 9.49 10.87 8.24 o -3 7 1 240.08 241.18 14.62 o -2 7 1 102.79 83.03 8.21 o -1 7 1 721.25 746.70 19.32 o 0 7 1 273.48 275.30 10.94 o 1 7 1 1698.78 1650.02 35.85 o 2 7 1 967.47 934.24 28.78 o 3 7 1 694.73 686.85 26.39 o 4 7 1 186.32 215.12 19.68 o 5 7 1 121.81 132.79 22.12 o -4 8 1 419.23 433.82 35.66 o -3 8 1 1463.73 1449.90 55.06 o -2 8 1 1627.02 1626.13 67.17 o -1 8 1 2300.23 2329.82 60.37 o 0 8 1 2680.82 2676.51 60.44 o 1 8 1 578.58 567.20 20.86 o 2 8 1 661.87 670.35 30.60 o 3 8 1 44.08 73.72 11.84 o 4 8 1 9.27 -5.88 11.06 o -3 9 1 20.75 26.62 12.31 o -2 9 1 106.37 107.35 15.29 o -1 9 1 1.60 14.94 9.19 o 0 9 1 19.85 20.07 7.82 o 1 9 1 5.83 4.34 6.61 o 2 9 1 0.77 5.00 9.12 o 3 9 1 58.22 62.47 13.78 o -2 10 1 875.68 743.11 48.84 o -1 10 1 796.27 745.15 37.14 o 0 10 1 872.38 809.86 53.23 o 1 10 1 779.38 730.23 44.68 o 2 10 1 13.09 21.42 13.73 o -7 0 2 65.28 105.52 34.29 o -6 0 2 138.99 136.74 21.17 o -5 0 2 415.11 408.44 20.80 o -4 0 2 2902.57 2943.37 71.50 o -3 0 2 1888.53 1750.89 95.40 o -2 0 2 2334.40 1913.53 43.64 o -1 0 2 15792.14 16006.14 293.40 o 1 0 2 1622.31 1693.78 15.53 o 2 0 2 34.63 47.75 5.08 o 3 0 2 3093.98 3135.69 62.01 o 4 0 2 3.71 8.04 5.21 o 5 0 2 6.33 15.98 6.49 o 6 0 2 15.85 21.90 8.75 o 7 0 2 146.42 194.51 43.02 o -7 1 2 93.95 141.35 25.39 o -6 1 2 59.63 79.84 10.17 o -5 1 2 111.24 109.58 10.09 o -4 1 2 929.19 978.80 21.06 o -3 1 2 1032.11 1013.81 16.96 o -2 1 2 2204.25 2367.46 34.36 o -1 1 2 9403.16 9132.96 51.38 o 0 1 2 2268.83 2495.54 28.44 o 1 1 2 6906.40 6965.94 55.85 o 2 1 2 2865.31 2875.59 47.13 o 3 1 2 1152.44 1119.94 30.22 o 4 1 2 147.31 169.69 7.13 o 5 1 2 293.71 284.33 11.62 o 6 1 2 9.42 15.35 6.80 o 7 1 2 32.71 20.89 15.70 o -7 2 2 109.56 59.10 24.33 o -6 2 2 25.83 37.03 15.19 o -5 2 2 185.14 191.98 10.51 o -4 2 2 1642.89 1598.92 30.19 o -3 2 2 5380.15 5414.25 74.73 o -2 2 2 85.35 142.20 5.82 o -1 2 2 2716.43 2669.46 73.27 o 0 2 2 4812.44 5286.01 48.38 o 1 2 2 7000.00 8252.04 104.62 o 2 2 2 5451.33 5646.69 69.70 o 3 2 2 2006.91 2096.50 39.92 o 4 2 2 2774.44 2913.51 64.64 o 5 2 2 131.12 141.58 11.27 o 6 2 2 42.73 38.35 10.42 o 7 2 2 2.15 6.59 13.02 o -7 3 2 104.46 94.17 24.67 o -6 3 2 192.69 197.93 21.40 o -5 3 2 341.56 337.67 16.32 o -4 3 2 306.82 311.97 13.25 o -3 3 2 3004.76 2978.51 57.69 o -2 3 2 3790.60 3600.66 89.90 o -1 3 2 2776.42 2484.89 28.60 o 0 3 2 14783.32 14554.71 161.68 o 1 3 2 13646.99 13133.11 159.69 o 2 3 2 4234.06 4014.10 56.57 o 3 3 2 5441.19 5258.25 94.99 o 4 3 2 1326.61 1311.01 30.03 o 5 3 2 528.91 531.18 19.72 o 6 3 2 335.82 315.99 22.55 o -6 4 2 37.57 68.03 18.09 o -5 4 2 5.16 -1.93 6.28 o -4 4 2 613.63 601.78 34.55 o -3 4 2 88.39 91.70 7.94 o -2 4 2 194.47 197.54 7.88 o -1 4 2 18.91 27.04 5.52 o 0 4 2 493.58 483.03 9.57 o 1 4 2 1737.56 1742.55 26.58 o 2 4 2 2941.60 3001.38 69.34 o 3 4 2 3081.01 2962.12 55.28 o 4 4 2 1034.17 1046.42 30.43 o 5 4 2 440.94 431.10 22.87 o 6 4 2 172.35 172.22 18.90 o -6 5 2 28.90 30.50 14.09 o -5 5 2 6.22 21.12 8.00 o -4 5 2 72.27 79.87 9.97 o -3 5 2 1070.03 1019.60 27.99 o -2 5 2 2127.54 2052.59 41.85 o -1 5 2 2967.24 3025.07 46.27 o 0 5 2 9403.07 9529.57 141.35 o 1 5 2 4771.71 4877.13 76.72 o 2 5 2 4318.83 4257.93 73.12 o 3 5 2 676.93 681.27 30.60 o 4 5 2 122.49 131.97 10.85 o 5 5 2 0.11 1.19 8.91 o 6 5 2 4.03 -7.14 12.30 o -6 6 2 107.66 115.89 30.14 o -5 6 2 5.76 6.16 9.95 o -4 6 2 57.70 47.37 16.20 o -3 6 2 63.05 79.10 10.61 o -2 6 2 173.65 172.39 9.55 o -1 6 2 232.85 218.45 8.11 o 0 6 2 262.98 277.78 9.49 o 1 6 2 262.29 276.75 16.11 o 2 6 2 1044.12 1023.50 23.99 o 3 6 2 1284.88 1245.68 36.60 o 4 6 2 495.96 508.87 25.80 o 5 6 2 131.30 150.79 17.51 o 6 6 2 215.32 191.06 30.42 o -5 7 2 644.12 663.34 42.52 o -4 7 2 548.15 544.11 30.86 o -3 7 2 32.25 57.82 11.99 o -2 7 2 1.40 3.17 6.85 o -1 7 2 2.39 -0.33 4.65 o 0 7 2 820.78 784.85 19.61 o 1 7 2 779.88 775.38 22.92 o 2 7 2 5.97 11.23 6.56 o 3 7 2 0.17 12.15 7.09 o 4 7 2 460.09 466.03 23.04 o 5 7 2 416.57 427.37 36.96 o -4 8 2 10.75 -6.27 10.46 o -3 8 2 5.02 6.34 9.57 o -2 8 2 2.00 25.35 21.35 o -1 8 2 50.47 67.95 10.07 o 0 8 2 73.05 78.61 8.25 o 1 8 2 10.21 10.72 5.25 o 2 8 2 106.92 133.21 13.23 o 3 8 2 27.10 44.35 12.59 o 4 8 2 6.60 8.99 11.49 o -3 9 2 405.27 405.36 28.67 o -2 9 2 400.95 352.72 24.77 o -1 9 2 192.17 214.30 29.13 o 0 9 2 12.90 13.42 6.10 o 1 9 2 11.39 4.79 6.78 o 2 9 2 35.05 28.37 9.33 o 3 9 2 161.82 136.59 17.99 o -2 10 2 3.04 -8.72 12.48 o -1 10 2 0.82 1.25 9.63 o 0 10 2 37.56 33.26 13.63 o 1 10 2 113.60 83.22 27.35 o 2 10 2 77.33 50.03 16.04 o -7 1 3 852.36 842.23 51.78 o -6 1 3 646.44 670.70 27.34 o -5 1 3 1644.72 1714.67 38.96 o -4 1 3 2292.59 2192.84 50.40 o -3 1 3 27.58 49.35 4.51 o -2 1 3 3081.99 3405.81 43.95 o -1 1 3 103.92 111.24 4.65 o 0 1 3 4.87 12.49 1.31 o 1 1 3 370.98 395.54 3.73 o 2 1 3 111.17 92.64 6.55 o 3 1 3 2059.28 1943.88 28.58 o 4 1 3 9583.47 9545.11 153.84 o 5 1 3 3432.29 3380.82 66.99 o 6 1 3 1292.94 1385.27 44.34 o 7 1 3 654.91 596.99 47.45 o -7 2 3 28.28 42.54 14.92 o -6 2 3 113.57 130.32 12.17 o -5 2 3 531.50 517.79 19.14 o -4 2 3 471.23 463.16 12.84 o -3 2 3 2280.28 2273.49 33.11 o -2 2 3 832.66 915.55 27.93 o -1 2 3 633.61 611.38 5.82 o 0 2 3 381.14 363.21 13.65 o 1 2 3 3179.84 3418.82 41.72 o 2 2 3 965.89 969.83 21.10 o 3 2 3 42.42 46.38 4.35 o 4 2 3 3.26 -3.92 3.92 o 5 2 3 7.55 1.85 4.03 o 6 2 3 18.17 29.98 9.77 o 7 2 3 49.33 26.25 17.12 o -6 3 3 53.98 56.95 9.96 o -5 3 3 90.59 102.33 10.14 o -4 3 3 473.73 445.16 16.78 o -3 3 3 1178.23 1157.42 25.93 o -2 3 3 1307.05 1327.06 27.21 o -1 3 3 829.16 732.35 15.04 o 0 3 3 87.37 39.72 3.05 o 1 3 3 222.47 323.81 9.19 o 2 3 3 736.16 781.83 15.17 o 3 3 3 382.02 359.61 9.67 o 4 3 3 1826.04 1703.80 33.84 o 5 3 3 759.72 705.34 28.67 o 6 3 3 40.24 24.08 11.74 o -6 4 3 365.16 339.02 26.61 o -5 4 3 130.58 170.95 15.07 o -4 4 3 2622.15 2574.61 62.84 o -3 4 3 2538.86 2580.58 70.70 o -2 4 3 662.30 645.55 17.06 o -1 4 3 551.58 597.54 9.81 o 0 4 3 171.00 178.21 8.02 o 1 4 3 2068.19 2105.16 35.78 o 2 4 3 22.31 40.86 7.62 o 3 4 3 2145.80 2094.01 38.67 o 4 4 3 404.34 389.38 12.83 o 5 4 3 48.22 93.55 11.73 o 6 4 3 6.32 1.96 8.29 o -6 5 3 174.11 205.51 30.13 o -5 5 3 151.83 171.18 19.10 o -4 5 3 395.53 445.98 19.96 o -3 5 3 2485.34 2452.11 54.77 o -2 5 3 5886.53 5743.76 103.72 o -1 5 3 5178.40 4932.64 160.36 o 0 5 3 3076.12 3083.41 48.13 o 1 5 3 4003.85 3916.17 69.90 o 2 5 3 2657.29 2578.33 47.18 o 3 5 3 862.19 813.19 35.09 o 4 5 3 3.89 -0.35 5.37 o 5 5 3 29.74 32.81 11.81 o 6 5 3 71.85 77.59 21.01 o -6 6 3 4.56 6.72 13.21 o -5 6 3 60.46 77.56 14.95 o -4 6 3 166.50 183.10 16.14 o -3 6 3 705.09 719.18 27.74 o -2 6 3 25.03 42.12 6.61 o -1 6 3 23.36 31.68 8.11 o 0 6 3 268.11 282.75 16.78 o 1 6 3 119.53 135.25 7.99 o 2 6 3 454.22 491.25 15.61 o 3 6 3 858.95 895.56 28.47 o 4 6 3 65.52 101.29 11.24 o 5 6 3 20.95 29.44 12.02 o -5 7 3 113.00 157.48 37.63 o -4 7 3 224.99 229.06 19.60 o -3 7 3 649.11 652.25 29.45 o -2 7 3 1536.32 1478.87 37.93 o -1 7 3 634.10 625.63 25.02 o 0 7 3 876.85 907.34 31.71 o 1 7 3 646.99 661.06 21.58 o 2 7 3 860.32 845.50 24.01 o 3 7 3 367.01 374.25 19.01 o 4 7 3 76.88 78.98 13.37 o 5 7 3 59.75 76.15 18.93 o -4 8 3 264.80 276.51 24.40 o -3 8 3 245.67 258.01 20.28 o -2 8 3 21.98 42.42 11.67 o -1 8 3 188.52 185.73 12.57 o 0 8 3 553.54 530.73 18.70 o 1 8 3 679.39 655.45 33.55 o 2 8 3 1350.37 1361.98 41.40 o 3 8 3 1324.63 1275.79 44.36 o 4 8 3 461.16 433.46 33.00 o -3 9 3 2.41 18.09 17.34 o -2 9 3 0.29 3.43 9.70 o -1 9 3 21.17 19.36 9.92 o 0 9 3 33.40 49.13 9.58 o 1 9 3 2.29 8.27 8.48 o 2 9 3 9.62 -0.73 7.74 o 3 9 3 3.26 38.75 38.45 o -2 10 3 22.91 12.03 12.08 o -1 10 3 10.52 26.29 11.68 o 0 10 3 267.89 234.41 25.63 o 1 10 3 376.63 385.66 55.25 o 2 10 3 336.31 390.53 92.35 o -7 0 4 263.02 236.01 33.52 o -6 0 4 0.60 9.17 8.72 o -5 0 4 696.45 683.17 39.90 o -4 0 4 50.82 59.90 7.38 o -3 0 4 3497.41 3523.88 87.74 o -2 0 4 12229.36 12640.99 207.13 o -1 0 4 27637.90 26604.65 455.30 o 0 0 4 11670.04 10771.52 111.97 o 1 0 4 48285.84 44406.47 385.55 o 2 0 4 2930.63 2854.87 120.72 o 3 0 4 3737.73 3627.28 113.65 o 4 0 4 851.71 854.90 26.44 o 5 0 4 13.57 15.47 7.61 o 6 0 4 172.14 169.82 21.23 o 7 0 4 24.63 39.28 28.05 o -7 1 4 6.11 -5.21 12.06 o -6 1 4 12.43 10.66 7.38 o -5 1 4 92.10 107.50 9.00 o -4 1 4 2.90 16.52 7.41 o -3 1 4 1748.71 1800.36 29.47 o -2 1 4 64.61 37.54 4.44 o -1 1 4 481.21 500.83 7.98 o 0 1 4 4793.63 4800.44 47.97 o 1 1 4 11.50 26.83 3.74 o 2 1 4 152.93 154.89 4.36 o 3 1 4 301.68 348.32 9.87 o 4 1 4 29.41 30.62 4.32 o 5 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