#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/69/2226991.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_2226991_Fobs loop_ _publ_author_name 'Raissi Shabari, Akbar' 'Kharaghani, Sara' 'Pourayoubi, Mehrdad' _publ_section_title ; Tris(2-methoxyethanaminium) dodecamolybdophosphate trihydrate ; _journal_coeditor_code LH5078 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1000 _journal_volume 66 _journal_year 2010 _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 114.876 _cell_angle_gamma 90.000 _cell_length_a 12.7806 _cell_length_b 27.0489 _cell_length_c 14.6360 _exptl_crystal_F_000 3992.00 _reflns_d_resolution_high 0.7330 _[local]_cod_data_source_file lh5078Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1000.56 _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 0 144.03 234.64 70.27 o 4 0 0 3713.45 2852.27 171.73 o 6 0 0 617.95 765.10 145.38 o 8 0 0 49889.19 48411.08 630.68 o 10 0 0 34263.67 33804.32 446.38 o 12 0 0 72183.77 73309.92 1013.58 o 14 0 0 19914.47 20668.16 475.84 o 1 1 0 195667.05 209361.39 1755.01 o 2 1 0 38950.54 42335.14 380.50 o 3 1 0 4252.43 5165.12 152.74 o 4 1 0 34794.68 34881.36 496.55 o 5 1 0 49332.39 47943.77 535.72 o 6 1 0 2672.70 3080.27 124.46 o 7 1 0 76800.48 77789.05 654.26 o 8 1 0 10765.22 10916.61 227.34 o 9 1 0 16973.99 16447.51 228.69 o 10 1 0 2018.59 2315.67 168.62 o 11 1 0 37846.28 38441.00 370.19 o 12 1 0 10972.48 11312.93 238.22 o 13 1 0 5305.00 5282.98 213.11 o 14 1 0 8149.21 8373.35 288.13 o 15 1 0 8348.00 8565.67 238.06 o 1 2 0 160640.09 175043.75 1585.10 o 2 2 0 1454.82 1402.90 53.11 o 3 2 0 36098.18 35528.40 393.75 o 4 2 0 4049.12 4023.31 174.22 o 5 2 0 32759.26 29790.09 383.41 o 6 2 0 1784.58 1661.63 109.19 o 7 2 0 41119.40 41495.25 408.85 o 8 2 0 42365.53 41740.99 406.35 o 9 2 0 3066.34 3133.45 122.77 o 10 2 0 45629.15 44975.38 405.86 o 11 2 0 2194.02 2175.18 152.80 o 12 2 0 4753.08 5334.36 190.08 o 13 2 0 42.03 -17.15 125.81 o 14 2 0 4.56 -28.13 128.46 o 15 2 0 15.02 -172.57 163.95 o 1 3 0 13403.07 14365.83 172.78 o 2 3 0 44064.29 47508.22 596.49 o 3 3 0 36088.12 36230.59 361.13 o 4 3 0 86297.46 87121.53 843.52 o 5 3 0 8.32 10.25 85.38 o 6 3 0 15747.36 15959.39 238.78 o 7 3 0 75506.96 75828.73 691.99 o 8 3 0 148899.77 148715.98 1016.40 o 9 3 0 950.27 1139.71 102.54 o 10 3 0 50007.20 48526.41 427.26 o 11 3 0 2075.98 2170.20 124.55 o 12 3 0 505.55 409.37 118.28 o 13 3 0 7639.84 7838.71 220.96 o 14 3 0 6471.89 6557.43 233.77 o 15 3 0 1688.65 1475.55 204.93 o 0 4 0 4294.61 4896.47 142.71 o 1 4 0 10288.99 11379.17 135.54 o 2 4 0 11751.20 11134.74 182.02 o 3 4 0 1776.97 2006.89 189.00 o 4 4 0 16993.12 16315.95 245.97 o 5 4 0 2294.59 2195.46 151.83 o 6 4 0 12279.32 12279.90 200.91 o 7 4 0 48235.60 48394.02 452.26 o 8 4 0 29639.84 29232.55 296.24 o 9 4 0 2908.43 3218.39 123.56 o 10 4 0 5431.93 5925.75 148.03 o 11 4 0 5258.45 5141.19 155.87 o 12 4 0 4695.58 4720.21 167.77 o 13 4 0 3079.32 3041.17 154.56 o 14 4 0 2240.43 1861.69 277.17 o 15 4 0 16349.33 16826.09 381.21 o 1 5 0 323.88 522.52 77.57 o 2 5 0 14989.73 16693.92 395.17 o 3 5 0 4398.80 3383.93 151.47 o 4 5 0 20333.39 21200.65 341.65 o 5 5 0 49739.38 53055.83 576.17 o 6 5 0 1.22 -3.51 83.91 o 7 5 0 45499.77 44693.79 402.92 o 8 5 0 5201.88 5535.30 147.59 o 9 5 0 36230.55 36033.18 346.04 o 10 5 0 8406.89 8130.44 186.72 o 11 5 0 14202.56 13727.81 231.87 o 12 5 0 891.64 987.19 130.12 o 13 5 0 13924.63 13881.72 262.64 o 14 5 0 128.24 93.29 166.32 o 15 5 0 1629.83 1566.38 198.41 o 0 6 0 5788.77 7219.98 232.41 o 1 6 0 68243.36 71966.59 693.05 o 2 6 0 928098.44 944661.69 7675.40 o 3 6 0 72541.19 70391.54 883.84 o 4 6 0 504.67 272.32 104.31 o 5 6 0 32304.37 33560.32 469.20 o 6 6 0 1520.55 1288.04 108.09 o 7 6 0 5900.14 6107.61 146.89 o 8 6 0 4015.24 3726.91 134.26 o 9 6 0 922.87 1129.58 103.75 o 10 6 0 72195.93 71289.13 600.81 o 11 6 0 1483.90 1489.21 131.67 o 12 6 0 14745.91 14923.33 269.87 o 13 6 0 22744.49 23166.55 355.84 o 14 6 0 24151.58 24404.33 448.35 o 15 6 0 32.79 64.37 175.82 o 1 7 0 13.81 258.90 112.24 o 2 7 0 169189.17 178101.59 1761.15 o 3 7 0 378451.78 376597.75 3647.68 o 4 7 0 644.11 687.22 109.80 o 5 7 0 24220.78 24994.51 305.67 o 6 7 0 608.60 707.25 116.48 o 7 7 0 27085.25 26265.61 314.31 o 8 7 0 22279.34 22412.08 268.94 o 9 7 0 26537.19 26358.75 309.95 o 10 7 0 6481.13 6323.65 179.55 o 11 7 0 16371.86 16331.99 327.13 o 12 7 0 2521.92 2713.81 164.98 o 13 7 0 3484.99 3306.51 173.72 o 14 7 0 25649.80 25363.42 421.80 o 15 7 0 9.31 195.17 194.02 o 0 8 0 28.41 56.92 143.13 o 1 8 0 1327.34 1769.46 114.02 o 2 8 0 6353.29 6702.27 178.18 o 3 8 0 211771.42 206779.09 2151.40 o 4 8 0 29311.46 29291.44 432.35 o 5 8 0 133688.67 132858.34 1006.77 o 6 8 0 25721.44 25985.26 349.59 o 7 8 0 5815.95 5857.18 161.33 o 8 8 0 6560.17 6784.33 182.06 o 9 8 0 9432.86 9586.45 221.75 o 10 8 0 8668.20 8417.42 212.95 o 11 8 0 5790.63 5534.59 238.85 o 12 8 0 113.89 248.52 137.67 o 13 8 0 127.59 -52.00 132.12 o 14 8 0 484.52 491.11 148.75 o 15 8 0 10869.54 11749.86 340.85 o 1 9 0 1090.53 1114.76 108.20 o 2 9 0 23824.65 24254.02 322.35 o 3 9 0 148445.38 153544.95 1581.03 o 4 9 0 17877.06 18260.63 369.83 o 5 9 0 357269.38 358276.75 2522.69 o 6 9 0 4127.31 4390.67 139.22 o 7 9 0 5425.61 5645.02 164.44 o 8 9 0 332.37 491.62 116.06 o 9 9 0 72090.94 70171.12 641.66 o 10 9 0 5050.46 5053.49 184.01 o 11 9 0 4527.57 4691.74 186.94 o 12 9 0 1570.64 1583.37 156.44 o 13 9 0 5.56 -31.84 131.38 o 14 9 0 165.93 144.63 144.60 o 15 9 0 5125.98 5176.77 253.10 o 0 10 0 7900.91 7517.01 282.14 o 1 10 0 9931.47 10653.23 241.02 o 2 10 0 51205.93 49906.92 595.14 o 3 10 0 38260.89 42790.44 523.32 o 4 10 0 114474.55 115286.61 886.39 o 5 10 0 194903.44 194647.61 1431.08 o 6 10 0 222001.11 219432.66 1605.83 o 7 10 0 47942.60 46766.26 640.93 o 8 10 0 457.27 605.97 125.23 o 9 10 0 2927.60 3081.11 147.56 o 10 10 0 20180.46 20178.42 489.10 o 11 10 0 92.73 11.86 131.75 o 12 10 0 652.81 623.54 142.25 o 13 10 0 32131.06 32469.53 434.79 o 14 10 0 11721.66 12576.83 316.97 o 15 10 0 1381.41 1686.21 255.11 o 1 11 0 4345.76 5524.44 176.64 o 2 11 0 35.50 42.87 93.41 o 3 11 0 839.41 1205.54 99.43 o 4 11 0 5938.57 5207.65 145.48 o 5 11 0 202634.83 200706.36 1561.87 o 6 11 0 3290.14 3396.29 134.38 o 7 11 0 32770.58 32731.26 367.79 o 8 11 0 8152.07 8497.21 202.84 o 9 11 0 1180.65 982.82 134.57 o 10 11 0 65.63 238.52 131.75 o 11 11 0 153.11 140.16 135.45 o 12 11 0 2963.20 2921.39 174.69 o 13 11 0 1970.10 2059.21 165.12 o 14 11 0 1012.80 1155.24 160.02 o 15 11 0 12428.19 12484.56 290.25 o 0 12 0 184414.27 182295.44 2379.35 o 1 12 0 22393.21 22214.85 394.13 o 2 12 0 3605.00 3588.55 146.29 o 3 12 0 2566.84 2810.87 104.07 o 4 12 0 56209.65 57620.46 540.98 o 5 12 0 21802.86 21667.60 296.53 o 6 12 0 15675.50 15252.01 298.17 o 7 12 0 18752.24 18918.72 299.79 o 8 12 0 7288.38 6753.46 199.17 o 9 12 0 8827.40 8427.80 229.48 o 10 12 0 1376.83 1656.59 152.42 o 11 12 0 1190.99 1123.49 150.54 o 12 12 0 47114.49 46515.21 538.37 o 13 12 0 5389.88 5468.89 209.87 o 14 12 0 1380.10 1528.89 165.58 o 1 13 0 1.63 31.77 117.12 o 2 13 0 14451.24 14790.88 227.86 o 3 13 0 13737.21 14474.62 208.72 o 4 13 0 1213.44 1217.97 106.43 o 5 13 0 189261.36 187766.48 1399.28 o 6 13 0 15128.05 14738.40 374.46 o 7 13 0 3504.54 3254.70 139.60 o 8 13 0 93.86 -4.54 111.93 o 9 13 0 61.29 -69.16 137.03 o 10 13 0 91.23 63.54 129.88 o 11 13 0 2143.86 2371.37 219.05 o 12 13 0 18508.93 19075.09 335.94 o 13 13 0 239.93 350.39 145.30 o 14 13 0 760.59 606.60 155.26 o 0 14 0 75056.29 78318.58 1005.28 o 1 14 0 35841.66 35978.00 409.51 o 2 14 0 10710.86 11772.64 220.39 o 3 14 0 339.71 564.82 95.10 o 4 14 0 3371.37 3679.41 129.27 o 5 14 0 46548.22 45995.62 499.35 o 6 14 0 62866.57 61072.68 555.82 o 7 14 0 10597.26 10535.14 213.30 o 8 14 0 1379.46 1679.85 167.47 o 9 14 0 9475.66 8604.24 262.71 o 10 14 0 4268.77 4060.28 184.22 o 11 14 0 226.73 58.09 134.44 o 12 14 0 11669.02 11480.41 304.70 o 13 14 0 9885.25 9135.37 251.79 o 14 14 0 145.65 -37.60 147.97 o 1 15 0 9088.83 9280.42 203.73 o 2 15 0 28272.68 28940.75 313.14 o 3 15 0 63294.44 63927.80 529.94 o 4 15 0 46061.58 45524.82 411.74 o 5 15 0 3750.60 3568.40 165.31 o 6 15 0 22726.21 21478.81 334.74 o 7 15 0 65915.55 64439.27 648.26 o 8 15 0 21135.61 19568.15 327.41 o 9 15 0 24.27 48.61 131.67 o 10 15 0 3815.11 3890.84 185.38 o 11 15 0 12992.86 12961.99 285.35 o 12 15 0 2440.49 2428.30 172.22 o 13 15 0 3489.39 3537.48 189.03 o 14 15 0 1651.27 1626.61 172.25 o 0 16 0 145906.03 143810.28 1686.89 o 1 16 0 2542.13 2593.92 139.57 o 2 16 0 36333.85 34990.12 355.67 o 3 16 0 90928.64 90426.53 803.33 o 4 16 0 38526.83 38074.24 670.77 o 5 16 0 45080.95 44266.73 495.82 o 6 16 0 26827.61 26995.01 377.80 o 7 16 0 1232.14 1349.92 154.77 o 8 16 0 69889.85 68095.41 682.43 o 9 16 0 28660.81 28050.53 392.83 o 10 16 0 714.96 753.28 144.84 o 11 16 0 964.14 808.51 151.18 o 12 16 0 29913.91 29262.84 418.45 o 13 16 0 1627.80 1500.04 167.71 o 14 16 0 25854.89 25308.29 399.37 o 1 17 0 3424.08 3489.83 135.11 o 2 17 0 164667.67 163161.61 1168.60 o 3 17 0 44074.91 43253.12 460.84 o 4 17 0 2476.04 2589.05 121.71 o 5 17 0 28497.62 27999.26 474.13 o 6 17 0 3585.59 3376.07 204.05 o 7 17 0 20625.39 19605.39 332.91 o 8 17 0 5447.93 5524.55 205.27 o 9 17 0 35927.76 33380.42 438.44 o 10 17 0 168.09 75.86 142.64 o 11 17 0 1434.59 1459.93 163.08 o 12 17 0 1746.38 1742.29 167.89 o 13 17 0 5543.86 5939.22 223.49 o 14 17 0 7120.47 7441.75 289.14 o 0 18 0 55351.63 54892.06 688.78 o 1 18 0 7586.51 7837.42 188.75 o 2 18 0 117937.16 119584.95 903.46 o 3 18 0 1872.02 2330.48 129.51 o 4 18 0 7305.47 7465.63 173.18 o 5 18 0 10795.11 10397.60 255.05 o 6 18 0 41134.76 39319.89 474.74 o 7 18 0 10064.52 9336.65 248.22 o 8 18 0 11969.97 10944.98 263.05 o 9 18 0 1033.48 745.58 149.06 o 10 18 0 38310.17 35448.96 500.54 o 11 18 0 41.67 129.94 146.03 o 12 18 0 260.11 231.52 145.36 o 13 18 0 3120.79 3159.89 193.80 o 1 19 0 43739.15 43832.72 398.76 o 2 19 0 80.59 463.67 117.78 o 3 19 0 3288.51 3481.14 150.52 o 4 19 0 182.56 127.67 107.32 o 5 19 0 18505.80 17989.96 319.14 o 6 19 0 12543.11 12173.13 279.03 o 7 19 0 415.48 420.63 137.85 o 8 19 0 28971.01 27921.67 400.60 o 9 19 0 3534.59 3427.44 196.36 o 10 19 0 4050.51 3882.08 192.26 o 11 19 0 13590.03 13451.51 364.39 o 12 19 0 9984.26 9895.59 288.89 o 13 19 0 3828.12 3692.85 213.57 o 0 20 0 32340.39 32481.11 446.62 o 1 20 0 5957.19 6579.35 164.02 o 2 20 0 33243.95 34275.89 374.00 o 3 20 0 4595.33 4749.16 223.81 o 4 20 0 433.62 493.52 131.08 o 5 20 0 460.98 520.32 146.07 o 6 20 0 2429.74 2174.69 163.72 o 7 20 0 6814.32 6597.52 257.47 o 8 20 0 4380.05 4442.98 193.01 o 9 20 0 40.13 -3.00 140.90 o 10 20 0 73944.65 71035.75 731.13 o 11 20 0 327.53 247.70 147.35 o 12 20 0 3265.38 2915.98 192.96 o 13 20 0 1117.66 1209.09 171.26 o 1 21 0 5218.29 5666.56 158.78 o 2 21 0 43623.03 44361.96 409.82 o 3 21 0 863.62 810.39 126.59 o 4 21 0 250.45 215.85 127.06 o 5 21 0 7002.99 7075.80 218.31 o 6 21 0 2065.64 2103.63 182.72 o 7 21 0 5210.14 5396.00 200.98 o 8 21 0 28729.14 27220.29 402.27 o 9 21 0 8196.72 7778.93 238.50 o 10 21 0 4.12 113.48 146.19 o 11 21 0 5311.70 4662.90 210.00 o 12 21 0 82.47 45.73 148.66 o 13 21 0 2424.19 2500.98 187.23 o 0 22 0 81366.20 80168.52 843.30 o 1 22 0 15977.02 16024.94 250.75 o 2 22 0 768.26 1436.70 197.07 o 3 22 0 22856.32 21561.54 324.40 o 4 22 0 5784.66 5914.33 209.43 o 5 22 0 4577.80 4482.47 195.67 o 6 22 0 1333.26 1330.37 160.89 o 7 22 0 29021.79 27425.21 398.77 o 8 22 0 2361.48 2553.87 179.45 o 9 22 0 10321.73 10116.29 307.35 o 10 22 0 28533.16 27160.84 437.58 o 11 22 0 3845.00 3644.62 198.35 o 12 22 0 2.55 19.62 153.95 o 1 23 0 19678.02 19566.38 297.33 o 2 23 0 274.83 186.86 112.68 o 3 23 0 9741.29 10191.66 238.56 o 4 23 0 13086.62 12507.34 282.89 o 5 23 0 260.29 89.37 143.59 o 6 23 0 6460.42 6465.81 215.96 o 7 23 0 21302.67 20017.49 350.05 o 8 23 0 6134.42 5759.64 217.43 o 9 23 0 3208.87 3033.19 248.96 o 10 23 0 885.94 996.39 164.29 o 11 23 0 30273.37 28686.46 430.81 o 12 23 0 384.22 162.83 158.99 o 0 24 0 167848.17 168479.03 1567.20 o 1 24 0 40908.79 41508.69 402.16 o 2 24 0 8618.74 8553.44 204.40 o 3 24 0 2467.71 2290.24 223.99 o 4 24 0 7.23 10.16 141.68 o 5 24 0 1911.01 2379.39 175.37 o 6 24 0 22597.56 22412.21 369.04 o 7 24 0 172.87 245.50 147.10 o 8 24 0 4561.91 4204.89 200.11 o 9 24 0 740.36 537.48 153.03 o 10 24 0 1702.41 1570.05 194.12 o 11 24 0 1410.93 1495.33 176.51 o 12 24 0 6573.25 6064.91 262.53 o 1 25 0 1274.20 1855.64 129.22 o 2 25 0 260.87 322.39 118.93 o 3 25 0 43084.31 43370.70 476.77 o 4 25 0 2090.03 2054.53 170.73 o 5 25 0 19452.19 19335.47 347.17 o 6 25 0 0.97 -1.07 147.02 o 7 25 0 8.67 -116.24 145.92 o 8 25 0 172.61 -127.25 148.74 o 9 25 0 18391.71 16788.63 331.29 o 10 25 0 1097.64 796.54 221.84 o 11 25 0 5261.66 5267.19 224.96 o 0 26 0 44579.12 44388.55 642.25 o 1 26 0 4808.71 4830.75 158.00 o 2 26 0 32366.94 31740.06 398.35 o 3 26 0 11414.84 11728.44 282.67 o 4 26 0 13895.60 13473.29 332.31 o 5 26 0 26504.94 26578.10 398.36 o 6 26 0 6219.22 5829.11 223.76 o 7 26 0 132.63 174.06 167.54 o 8 26 0 20783.39 19479.94 356.48 o 9 26 0 2869.36 2527.15 198.13 o 10 26 0 6233.60 5918.33 251.52 o 11 26 0 3058.04 2976.65 221.21 o 1 27 0 2257.87 2435.06 159.73 o 2 27 0 4009.93 4711.57 184.86 o 3 27 0 1976.27 1950.42 218.93 o 4 27 0 19773.74 19133.65 347.75 o 5 27 0 37166.28 35567.98 469.53 o 6 27 0 12207.53 11212.22 284.12 o 7 27 0 43502.52 42312.91 526.40 o 8 27 0 10752.88 9787.74 270.91 o 9 27 0 10.88 -192.69 174.25 o 10 27 0 5408.37 5531.14 238.94 o 0 28 0 2672.13 2911.07 218.08 o 1 28 0 3926.57 3883.09 164.07 o 2 28 0 109.41 -6.76 135.46 o 3 28 0 388.30 231.35 153.24 o 4 28 0 4.47 326.97 157.18 o 5 28 0 17397.84 17034.63 349.66 o 6 28 0 374.76 470.76 158.32 o 7 28 0 16598.57 17109.67 340.09 o 8 28 0 461.94 321.60 161.18 o 9 28 0 692.80 536.64 188.74 o 10 28 0 9220.51 9279.01 361.59 o 1 29 0 4354.94 4418.77 183.34 o 2 29 0 541.84 626.40 155.95 o 3 29 0 717.36 841.47 164.65 o 4 29 0 159.36 186.01 155.22 o 5 29 0 4187.00 4078.14 204.14 o 6 29 0 519.07 364.19 158.26 o 7 29 0 935.36 743.17 167.75 o 8 29 0 209.59 3.98 156.64 o 9 29 0 3636.61 3450.57 207.00 o 0 30 0 2630.06 2729.47 254.34 o 1 30 0 2848.69 3149.16 192.03 o 2 30 0 16042.06 16302.21 332.16 o 3 30 0 37955.12 37872.49 485.13 o 4 30 0 10671.30 10371.97 277.71 o 5 30 0 1.74 -186.10 154.69 o 6 30 0 1446.23 1261.46 175.54 o 7 30 0 5275.43 5355.56 229.73 o 8 30 0 2847.56 2706.15 241.85 o 9 30 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