#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224948.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_2224948_Fobs loop_ _publ_author_name 'Niaz, Monadi' 'Iran, Sheikhshoaie' 'Abdolreza, Rezaeifard' _publ_section_title ; Methanoldioxido{1-[(2RS)-(2-oxidopropyl)iminomethyl]-2-naphtholato}molybdenium(VI) ; _journal_coeditor_code FI2095 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m202 _journal_volume 66 _journal_year 2010 _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 93.959 _cell_angle_gamma 90.000 _cell_length_a 7.9064 _cell_length_b 15.0780 _cell_length_c 12.6796 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file fi2095Isup2.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 364.63 _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 21917.53 21952.94 310.22 o 2 0 0 5605.24 5581.81 56.77 o 3 0 0 8893.01 8921.30 89.94 o 4 0 0 6877.38 6890.59 75.74 o 5 0 0 2132.18 2075.76 38.15 o 6 0 0 239.31 255.23 13.36 o 7 0 0 79.04 65.01 9.64 o 8 0 0 31.67 35.98 13.52 o 9 0 0 159.72 158.60 19.37 o 10 0 0 87.46 104.59 19.25 o 11 0 0 43.68 14.00 14.85 o 1 1 0 4714.21 4929.01 37.35 o 2 1 0 384.12 393.52 13.79 o 3 1 0 7270.98 7555.86 55.03 o 4 1 0 6711.88 6983.54 54.03 o 5 1 0 5687.09 5862.28 64.52 o 6 1 0 2972.48 3138.77 35.55 o 7 1 0 2017.91 1997.55 37.17 o 8 1 0 2498.72 2542.97 33.00 o 9 1 0 1437.43 1482.58 40.92 o 10 1 0 629.05 580.38 23.69 o 11 1 0 1153.41 1158.27 48.16 o 0 2 0 317.89 309.20 9.07 o 1 2 0 2286.30 2296.23 18.14 o 2 2 0 70.24 50.50 2.99 o 3 2 0 1408.31 1546.60 16.66 o 4 2 0 1683.10 1786.28 22.58 o 5 2 0 112.01 117.87 8.51 o 6 2 0 4.86 9.43 4.19 o 7 2 0 27.65 36.47 5.84 o 8 2 0 204.40 220.63 10.77 o 9 2 0 47.06 49.76 9.57 o 10 2 0 63.64 81.76 15.69 o 11 2 0 36.06 30.77 13.84 o 1 3 0 12246.70 12839.13 134.14 o 2 3 0 75.40 123.66 5.91 o 3 3 0 5027.56 5005.66 39.79 o 4 3 0 7621.71 7969.52 60.93 o 5 3 0 5015.83 5150.64 45.25 o 6 3 0 2531.12 2614.02 30.07 o 7 3 0 1523.12 1516.42 34.09 o 8 3 0 1552.11 1622.16 26.02 o 9 3 0 1265.56 1378.34 33.34 o 10 3 0 712.58 655.53 25.04 o 0 4 0 132958.34 111807.67 3478.49 o 1 4 0 936.81 698.77 16.67 o 2 4 0 6232.64 6013.64 44.86 o 3 4 0 5820.23 5648.04 44.43 o 4 4 0 3865.19 3925.95 35.49 o 5 4 0 1912.71 1935.79 23.70 o 6 4 0 421.86 423.28 13.48 o 7 4 0 90.00 85.58 7.40 o 8 4 0 177.85 171.53 10.13 o 9 4 0 422.35 431.45 22.42 o 10 4 0 203.87 201.32 19.73 o 1 5 0 2467.09 2578.73 22.85 o 2 5 0 696.04 657.76 9.95 o 3 5 0 1890.54 2049.97 21.47 o 4 5 0 1214.42 1274.72 22.70 o 5 5 0 1352.86 1382.97 23.20 o 6 5 0 990.54 988.48 25.57 o 7 5 0 664.67 684.82 16.24 o 8 5 0 796.24 833.48 18.85 o 9 5 0 684.41 692.68 24.36 o 10 5 0 264.50 260.83 28.45 o 0 6 0 4343.52 4591.33 51.60 o 1 6 0 8260.21 8526.45 67.35 o 2 6 0 773.48 717.67 11.22 o 3 6 0 0.34 5.50 3.37 o 4 6 0 5.29 2.86 3.40 o 5 6 0 1524.06 1543.80 21.48 o 6 6 0 862.23 921.21 17.49 o 7 6 0 19.42 24.77 5.85 o 8 6 0 376.91 405.68 22.61 o 9 6 0 135.79 95.54 20.57 o 10 6 0 66.02 36.17 26.83 o 1 7 0 9624.65 10517.46 75.36 o 2 7 0 188.91 187.62 15.22 o 3 7 0 6032.40 5979.89 49.08 o 4 7 0 7382.23 7319.86 59.40 o 5 7 0 4090.92 4181.13 40.80 o 6 7 0 3093.41 3132.10 35.42 o 7 7 0 2507.98 2495.87 32.65 o 8 7 0 1761.73 1815.98 31.90 o 9 7 0 1751.62 1815.03 62.68 o 10 7 0 1511.16 1458.28 60.22 o 0 8 0 18125.05 18516.39 178.25 o 1 8 0 2530.12 2176.06 25.26 o 2 8 0 18962.31 19210.11 131.22 o 3 8 0 7777.15 7669.72 60.78 o 4 8 0 2119.96 2098.75 25.21 o 5 8 0 1283.01 1301.87 20.39 o 6 8 0 442.52 470.76 13.22 o 7 8 0 357.99 377.92 13.33 o 8 8 0 0.23 1.31 9.05 o 9 8 0 47.94 59.50 18.15 o 10 8 0 48.77 57.08 21.40 o 1 9 0 925.07 986.47 15.52 o 2 9 0 57.05 79.23 5.56 o 3 9 0 17.67 31.20 4.55 o 4 9 0 234.74 248.43 9.11 o 5 9 0 697.45 716.97 15.25 o 6 9 0 1302.79 1246.64 24.42 o 7 9 0 1010.54 1032.42 31.34 o 8 9 0 548.29 569.24 22.36 o 9 9 0 725.16 700.43 41.60 o 10 9 0 215.02 188.34 30.03 o 0 10 0 2271.54 2380.33 37.75 o 1 10 0 1999.29 2000.08 24.52 o 2 10 0 0.96 6.76 3.81 o 3 10 0 394.02 413.21 10.97 o 4 10 0 209.15 233.86 15.46 o 5 10 0 1258.65 1184.78 22.93 o 6 10 0 453.72 425.79 15.50 o 7 10 0 1.17 -4.01 7.66 o 8 10 0 38.06 35.35 15.22 o 9 10 0 0.43 37.20 18.09 o 1 11 0 520.60 634.49 15.33 o 2 11 0 145.26 166.50 7.77 o 3 11 0 2438.66 2484.30 29.21 o 4 11 0 1446.26 1385.29 24.81 o 5 11 0 1386.17 1405.48 26.08 o 6 11 0 3165.70 3213.09 58.76 o 7 11 0 3937.13 3792.34 63.77 o 8 11 0 2474.40 2499.84 68.05 o 9 11 0 1383.69 1460.38 59.70 o 0 12 0 4748.05 4766.28 71.35 o 1 12 0 1547.93 1480.05 21.76 o 2 12 0 10471.56 10693.70 83.80 o 3 12 0 4380.08 4347.76 49.28 o 4 12 0 671.88 663.51 18.09 o 5 12 0 472.49 459.54 19.09 o 6 12 0 53.69 69.00 11.45 o 7 12 0 88.71 88.10 12.37 o 8 12 0 20.66 3.22 11.59 o 9 12 0 9.81 -12.83 14.85 o 1 13 0 369.05 373.38 12.12 o 2 13 0 47.87 33.25 6.68 o 3 13 0 834.17 866.62 21.49 o 4 13 0 525.65 511.40 16.67 o 5 13 0 66.94 82.80 11.73 o 6 13 0 109.88 99.69 12.95 o 7 13 0 177.07 201.48 16.53 o 8 13 0 15.94 16.24 13.38 o 0 14 0 1279.22 1313.33 56.85 o 1 14 0 824.06 833.91 17.76 o 2 14 0 150.21 167.49 11.03 o 3 14 0 1865.11 1911.09 34.43 o 4 14 0 237.60 256.51 18.52 o 5 14 0 366.60 361.85 18.92 o 6 14 0 93.69 98.27 13.12 o 7 14 0 8.07 24.32 10.29 o 8 14 0 44.07 59.42 16.09 o 1 15 0 156.18 166.23 11.17 o 2 15 0 82.39 98.64 12.19 o 3 15 0 2881.07 2823.83 49.68 o 4 15 0 613.86 635.04 23.45 o 5 15 0 978.48 902.27 30.98 o 6 15 0 2011.58 1955.77 43.05 o 7 15 0 1969.75 1908.34 44.15 o 0 16 0 2167.11 2081.67 55.64 o 1 16 0 443.07 498.36 17.29 o 2 16 0 3071.18 3108.60 43.79 o 3 16 0 2003.57 1946.47 40.27 o 4 16 0 244.47 240.73 17.12 o 5 16 0 301.64 323.17 19.57 o 6 16 0 38.07 55.16 12.19 o 7 16 0 0.28 -4.25 9.89 o 1 17 0 4.88 10.85 8.08 o 2 17 0 9.76 11.90 9.35 o 3 17 0 630.35 634.55 24.49 o 4 17 0 139.68 142.32 15.39 o 5 17 0 0.38 -9.67 8.83 o 6 17 0 2.70 11.65 12.30 o 0 18 0 280.13 299.71 26.05 o 1 18 0 499.34 496.56 33.92 o 2 18 0 794.27 800.43 52.50 o 3 18 0 2769.54 2662.55 50.32 o 4 18 0 505.32 556.13 24.87 o 5 18 0 491.98 476.65 24.48 o 1 19 0 240.68 229.54 20.77 o 2 19 0 153.88 187.64 20.22 o 3 19 0 1622.49 1582.01 47.36 o 4 19 0 469.56 485.28 29.12 o 0 20 0 3035.88 2791.78 113.16 o 1 20 0 903.88 936.22 36.69 o 2 20 0 1328.43 1383.99 44.59 o 3 20 0 809.19 816.17 74.41 o 1 21 0 17.09 2.64 18.55 o -11 1 1 1448.48 1612.28 41.32 o -10 1 1 996.30 970.53 30.07 o -9 1 1 625.47 647.18 23.14 o -8 1 1 561.62 596.90 20.84 o -7 1 1 1366.41 1422.72 26.00 o -6 1 1 2226.83 2274.65 30.46 o -5 1 1 1763.40 1829.70 21.83 o -4 1 1 2796.38 3071.88 28.47 o -3 1 1 1394.03 1485.69 15.71 o -2 1 1 40.15 40.68 4.67 o -1 1 1 1842.25 2006.12 19.61 o 0 1 1 4051.14 4312.96 33.67 o 1 1 1 31528.85 31147.09 257.12 o 2 1 1 9220.79 9144.25 62.85 o 3 1 1 21525.19 22360.91 235.99 o 4 1 1 3603.81 3272.16 30.69 o 5 1 1 5238.86 5010.13 47.22 o 6 1 1 3176.24 3374.22 35.52 o 7 1 1 1281.51 1315.07 21.97 o 8 1 1 897.48 910.53 19.58 o 9 1 1 329.23 333.00 17.67 o 10 1 1 1019.93 1051.03 31.99 o 11 1 1 334.28 349.14 25.33 o -11 2 1 51.12 68.35 13.54 o -10 2 1 668.24 723.75 26.30 o -9 2 1 633.85 616.06 22.57 o -8 2 1 852.37 846.86 24.56 o -7 2 1 110.78 114.49 7.68 o -6 2 1 8187.96 8071.60 66.37 o -5 2 1 12825.73 13080.36 94.86 o -4 2 1 13739.32 14431.19 100.44 o -3 2 1 17582.53 17964.92 120.04 o -2 2 1 11317.31 11275.29 109.88 o -1 2 1 24049.11 23637.80 184.02 o 0 2 1 41646.59 40643.65 700.20 o 1 2 1 2766.62 2802.17 20.04 o 2 2 1 23835.09 23794.18 202.54 o 3 2 1 2658.84 2822.17 25.55 o 4 2 1 2046.21 2574.89 26.05 o 5 2 1 52.37 65.70 5.97 o 6 2 1 0.25 14.75 4.80 o 7 2 1 418.62 408.74 14.20 o 8 2 1 1277.28 1327.31 23.67 o 9 2 1 1408.08 1405.19 33.22 o 10 2 1 2083.98 2122.77 43.70 o -11 3 1 954.90 1019.93 39.50 o -10 3 1 882.35 823.02 28.07 o -9 3 1 1358.55 1327.04 32.86 o -8 3 1 1776.02 1803.68 36.69 o -7 3 1 1627.43 1662.50 24.23 o -6 3 1 1461.52 1557.24 21.85 o -5 3 1 480.84 458.20 10.76 o -4 3 1 2.16 9.58 3.33 o -3 3 1 74.28 87.79 5.78 o -2 3 1 1210.56 1334.75 14.12 o -1 3 1 7000.83 7260.43 56.00 o 0 3 1 163.45 134.20 7.83 o 1 3 1 8036.45 8525.55 55.91 o 2 3 1 901.28 889.44 14.37 o 3 3 1 10302.73 10653.31 75.26 o 4 3 1 1675.22 1533.06 18.86 o 5 3 1 3637.66 3645.10 35.57 o 6 3 1 2442.90 2506.27 29.59 o 7 3 1 2274.23 2277.67 29.96 o 8 3 1 1664.82 1609.40 26.21 o 9 3 1 204.16 203.68 16.96 o 10 3 1 553.28 534.91 27.32 o -10 4 1 61.97 83.70 13.64 o -9 4 1 40.99 33.35 9.40 o -8 4 1 21.10 27.09 8.47 o -7 4 1 134.62 125.28 8.38 o -6 4 1 2.50 9.84 4.07 o -5 4 1 0.21 8.39 6.73 o -4 4 1 87.50 80.19 5.45 o -3 4 1 400.00 376.70 8.25 o -2 4 1 947.06 973.36 22.09 o -1 4 1 9243.96 9538.52 65.73 o 0 4 1 928.91 935.56 11.60 o 1 4 1 21035.50 21536.93 145.64 o 2 4 1 1214.32 1160.42 14.04 o 3 4 1 1409.94 1650.66 18.13 o 4 4 1 82.87 90.70 5.56 o 5 4 1 161.26 189.46 7.64 o 6 4 1 117.47 123.82 7.60 o 7 4 1 16.22 27.54 5.93 o 8 4 1 175.16 172.10 10.05 o 9 4 1 216.31 224.53 15.53 o 10 4 1 74.30 92.03 31.50 o -10 5 1 1682.18 1642.04 47.13 o -9 5 1 1043.51 1042.90 29.41 o -8 5 1 724.40 770.04 24.04 o -7 5 1 2314.68 2353.66 30.65 o -6 5 1 2247.36 2300.64 28.61 o -5 5 1 450.51 536.84 12.22 o -4 5 1 585.02 590.72 11.63 o -3 5 1 49.48 74.55 4.59 o -2 5 1 403.89 412.82 8.21 o -1 5 1 16.80 41.82 4.26 o 0 5 1 4033.96 4021.15 38.48 o 1 5 1 14047.80 14078.14 95.53 o 2 5 1 1010.31 783.42 11.12 o 3 5 1 11928.94 12195.39 86.04 o 4 5 1 4169.72 4096.95 39.48 o 5 5 1 5294.71 5048.10 45.54 o 6 5 1 5679.23 5633.85 76.98 o 7 5 1 1645.10 1697.00 25.59 o 8 5 1 755.17 758.25 18.42 o 9 5 1 580.33 620.54 27.96 o 10 5 1 832.73 908.82 65.33 o -10 6 1 208.50 240.79 28.05 o -9 6 1 20.26 12.06 8.48 o -8 6 1 1135.29 1202.80 30.08 o -7 6 1 745.67 777.68 19.39 o -6 6 1 3227.32 3259.03 40.96 o -5 6 1 4073.73 4160.38 40.40 o -4 6 1 8752.86 8841.43 68.45 o -3 6 1 17864.70 17838.38 122.42 o -2 6 1 14074.64 13757.66 95.55 o -1 6 1 6842.19 6475.98 57.38 o 0 6 1 13785.37 14139.58 96.26 o 1 6 1 1322.80 1204.08 15.16 o 2 6 1 1904.14 1832.55 18.94 o 3 6 1 14.74 26.59 3.57 o 4 6 1 898.28 1017.63 15.43 o 5 6 1 0.25 12.56 4.31 o 6 6 1 86.42 105.56 7.49 o 7 6 1 425.29 415.23 13.25 o 8 6 1 997.00 1022.04 21.20 o 9 6 1 500.54 526.95 39.08 o 10 6 1 845.57 922.66 47.43 o -10 7 1 465.54 429.11 34.99 o -9 7 1 713.49 716.09 82.25 o -8 7 1 676.12 661.06 29.47 o -7 7 1 764.98 773.55 17.71 o -6 7 1 971.56 1000.63 28.52 o -5 7 1 332.92 323.14 10.69 o -4 7 1 9.19 13.94 4.05 o -3 7 1 24.74 25.61 4.28 o -2 7 1 8.78 4.32 3.27 o -1 7 1 3017.88 3190.40 32.32 o 0 7 1 3053.97 3072.78 34.40 o 1 7 1 5404.35 5561.50 47.74 o 2 7 1 272.35 369.32 8.15 o 3 7 1 3297.94 3421.65 34.20 o 4 7 1 191.14 180.19 7.31 o 5 7 1 87.05 116.15 8.35 o 6 7 1 62.62 79.82 6.85 o 7 7 1 576.12 587.89 15.41 o 8 7 1 822.67 812.00 25.16 o 9 7 1 212.89 181.73 25.15 o 10 7 1 266.14 255.55 51.33 o -10 8 1 293.54 242.66 42.00 o -9 8 1 138.76 145.25 23.50 o -8 8 1 0.50 -3.55 8.38 o -7 8 1 249.24 243.37 11.28 o -6 8 1 178.53 189.14 9.44 o -5 8 1 386.80 383.13 12.19 o -4 8 1 1601.42 1600.91 21.79 o -3 8 1 3413.45 3331.71 33.08 o -2 8 1 1330.91 1416.63 18.81 o -1 8 1 319.19 297.07 8.87 o 0 8 1 7183.82 7424.77 57.24 o 1 8 1 10911.60 11391.28 82.01 o 2 8 1 477.33 448.50 9.62 o 3 8 1 123.47 153.19 6.47 o 4 8 1 82.28 100.80 8.94 o 5 8 1 97.57 100.26 6.67 o 6 8 1 126.96 120.49 7.99 o 7 8 1 28.70 40.46 13.13 o 8 8 1 1.80 1.80 8.00 o 9 8 1 137.33 135.48 23.75 o 10 8 1 198.67 197.50 31.50 o -10 9 1 1587.15 1598.43 65.17 o -9 9 1 1935.60 1807.92 64.28 o -8 9 1 1883.80 1872.31 61.42 o -7 9 1 2411.23 2448.90 37.22 o -6 9 1 1543.08 1556.29 24.62 o -5 9 1 517.10 560.29 13.99 o -4 9 1 662.17 641.97 14.17 o -3 9 1 311.04 320.32 10.26 o -2 9 1 1791.78 1856.16 24.77 o -1 9 1 259.43 243.55 8.51 o 0 9 1 4279.32 4355.60 38.94 o 1 9 1 9745.71 9716.62 72.92 o 2 9 1 2751.24 2591.15 26.84 o 3 9 1 8678.88 8869.46 68.94 o 4 9 1 3305.63 3293.04 33.65 o 5 9 1 3205.99 3212.79 47.99 o 6 9 1 5723.30 5699.96 71.40 o 7 9 1 2855.30 2832.45 47.86 o 8 9 1 1624.65 1579.09 36.51 o 9 9 1 1140.79 1333.48 80.50 o -9 10 1 1.43 -16.33 13.59 o -8 10 1 2088.57 2143.29 67.63 o -7 10 1 3183.99 3152.88 50.95 o -6 10 1 4165.25 4164.17 50.35 o -5 10 1 4239.23 4226.70 52.26 o -4 10 1 7468.59 7426.08 63.47 o -3 10 1 12123.99 12008.92 90.84 o -2 10 1 10077.87 10015.79 77.24 o -1 10 1 3617.78 3534.67 34.99 o 0 10 1 5408.55 5579.72 48.15 o 1 10 1 704.60 636.84 12.70 o 2 10 1 971.93 932.21 17.39 o 3 10 1 1164.48 1197.68 21.30 o 4 10 1 793.02 751.57 17.42 o 5 10 1 613.22 629.56 16.98 o 6 10 1 135.59 160.65 13.22 o 7 10 1 366.68 389.38 19.61 o 8 10 1 872.92 860.51 27.97 o 9 10 1 294.19 291.05 31.56 o -9 11 1 501.47 537.57 91.00 o -8 11 1 330.90 318.76 30.03 o -7 11 1 322.81 367.56 27.28 o -6 11 1 452.60 457.52 16.81 o -5 11 1 256.64 273.14 12.78 o -4 11 1 60.78 68.39 6.65 o -3 11 1 12.58 11.66 4.78 o -2 11 1 3.79 8.24 4.54 o -1 11 1 814.03 837.50 15.72 o 0 11 1 2320.63 2389.30 28.61 o 1 11 1 2623.65 2687.45 29.69 o 2 11 1 189.24 252.79 10.17 o 3 11 1 3294.50 3273.24 48.22 o 4 11 1 623.21 613.07 16.74 o 5 11 1 79.82 107.80 14.48 o 6 11 1 94.13 117.98 12.89 o 7 11 1 393.20 385.60 19.83 o 8 11 1 325.82 304.15 19.16 o 9 11 1 242.05 328.84 34.23 o -9 12 1 266.45 269.49 49.00 o -8 12 1 29.25 39.85 18.09 o -7 12 1 421.02 430.50 20.72 o -6 12 1 707.31 724.74 24.36 o -5 12 1 652.66 694.47 21.32 o -4 12 1 858.29 885.25 20.73 o -3 12 1 903.72 915.68 17.77 o -2 12 1 32.61 62.86 6.50 o -1 12 1 45.53 56.87 6.13 o 0 12 1 611.16 656.62 14.46 o 1 12 1 117.71 153.62 9.57 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