#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201757.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_2201757_Fobs loop_ _publ_author_name 'Barrier, N.' 'Gougeon, P.' _publ_section_title ; Pr~3~MoO~7~ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i22 _journal_page_last i24 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.5087 _cell_length_b 7.6412 _cell_length_c 10.8952 _exptl_crystal_F_000 1100.00 _reflns_d_resolution_high 0.5799 _[local]_cod_data_source_file br6077Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' *** nasnmoo ***' _shelx_refln_list_code 4 _shelx_f_calc_maximum 682.45 _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' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 0 231.44 239.13 28.95 o 4 0 0 118415.54 115152.02 5581.54 o 6 0 0 83537.73 76117.21 4441.92 o 8 0 0 5757.60 5235.68 254.31 o 10 0 0 51911.52 48113.07 4139.46 o 12 0 0 1363.11 1839.60 188.11 o 1 1 0 938.01 899.66 15.88 o 2 1 0 55425.99 54520.60 1288.13 o 3 1 0 1701.73 1415.97 46.10 o 4 1 0 91641.01 87483.13 3364.46 o 5 1 0 5173.12 4676.31 134.94 o 6 1 0 50833.99 48756.80 2573.39 o 7 1 0 4981.59 4943.51 371.29 o 8 1 0 10706.29 10017.65 609.04 o 9 1 0 2196.93 2266.21 177.12 o 10 1 0 1251.18 1120.29 155.90 o 11 1 0 1177.78 1282.14 135.52 o 12 1 0 6866.36 7415.45 336.61 o 0 2 0 2758.10 2896.52 211.68 o 1 2 0 285.51 289.39 10.86 o 2 2 0 249721.80 228082.92 10699.42 o 3 2 0 31.62 59.18 5.06 o 4 2 0 18325.95 18293.76 450.52 o 5 2 0 5.31 33.00 5.35 o 6 2 0 5384.63 5119.93 139.72 o 7 2 0 2.64 5.91 5.34 o 8 2 0 78059.54 78423.78 3923.71 o 9 2 0 10.48 21.10 13.80 o 10 2 0 5247.87 5621.90 335.87 o 11 2 0 19.61 52.75 32.48 o 12 2 0 13989.78 12678.07 809.78 o 1 3 0 305.57 288.30 11.29 o 2 3 0 61394.75 59956.56 983.52 o 3 3 0 2477.24 2217.03 46.68 o 4 3 0 103163.76 102109.06 3412.17 o 5 3 0 3861.38 3698.57 126.29 o 6 3 0 41573.83 40061.43 1311.49 o 7 3 0 3939.34 3494.72 129.85 o 8 3 0 12251.17 11604.05 452.87 o 9 3 0 2431.05 2385.98 129.84 o 10 3 0 1695.94 1730.63 139.69 o 11 3 0 805.13 921.73 75.43 o 12 3 0 5495.68 4787.02 373.37 o 1 4 0 847.85 765.52 32.99 o 2 4 0 453.87 495.48 13.69 o 3 4 0 716.76 681.47 16.02 o 4 4 0 82346.48 80481.78 1721.99 o 5 4 0 10.97 19.68 7.07 o 6 4 0 60523.57 60238.04 2277.38 o 7 4 0 241.18 248.27 22.08 o 8 4 0 4298.93 4514.52 184.23 o 9 4 0 0.47 29.46 16.99 o 10 4 0 43258.78 45041.60 1758.08 o 11 4 0 9.63 -16.83 34.62 o 12 4 0 1025.00 905.09 103.04 o 1 5 0 726.32 686.67 25.57 o 2 5 0 23562.34 21207.41 852.41 o 3 5 0 1169.77 1079.09 37.11 o 4 5 0 41689.02 39627.53 1333.13 o 5 5 0 2889.95 2701.98 65.69 o 6 5 0 37504.87 37389.71 1041.37 o 7 5 0 2927.78 2982.31 105.11 o 8 5 0 5652.47 5563.33 201.31 o 9 5 0 1582.49 1955.81 124.47 o 10 5 0 553.97 449.47 59.00 o 11 5 0 1249.90 1374.64 129.66 o 0 6 0 5546.05 5143.36 260.09 o 1 6 0 814.62 745.50 45.90 o 2 6 0 141003.61 125758.25 4767.27 o 3 6 0 236.52 211.41 16.07 o 4 6 0 12161.56 12054.77 307.95 o 5 6 0 189.71 215.92 16.77 o 6 6 0 2617.67 2633.44 95.70 o 7 6 0 0.01 4.60 17.99 o 8 6 0 53996.95 53897.18 2768.16 o 9 6 0 41.62 35.36 29.44 o 10 6 0 3575.82 4211.36 257.94 o 11 6 0 86.49 34.55 80.18 o 1 7 0 11.19 36.25 9.42 o 2 7 0 23779.66 21894.04 523.22 o 3 7 0 2068.25 1835.06 78.79 o 4 7 0 57005.91 53908.94 2044.40 o 5 7 0 1520.06 1410.04 83.74 o 6 7 0 21839.71 21945.38 1012.55 o 7 7 0 1648.59 1701.17 89.49 o 8 7 0 9352.66 9697.74 683.73 o 9 7 0 1964.57 2141.52 270.83 o 10 7 0 1666.92 2078.50 348.15 o 0 8 0 158154.28 160810.91 7462.96 o 1 8 0 911.16 821.56 74.46 o 2 8 0 575.63 662.77 33.46 o 3 8 0 1319.96 1364.62 60.42 o 4 8 0 39480.85 38691.08 1333.35 o 5 8 0 13.49 47.66 30.67 o 6 8 0 29808.81 30144.08 1421.80 o 7 8 0 316.95 394.08 55.04 o 8 8 0 1910.18 2220.12 143.63 o 9 8 0 11.03 -1.43 58.67 o 10 8 0 26365.28 24975.89 4042.56 o 1 9 0 337.14 381.10 37.20 o 2 9 0 12867.07 13179.42 398.26 o 3 9 0 445.59 388.99 29.91 o 4 9 0 17433.10 17647.38 721.02 o 5 9 0 1194.37 1174.58 83.26 o 6 9 0 20231.85 19983.72 821.01 o 7 9 0 1137.20 1137.11 110.26 o 8 9 0 1987.79 2149.30 178.15 o 9 9 0 805.36 766.61 112.85 o 0 10 0 3348.70 3737.30 202.60 o 1 10 0 775.37 864.67 46.42 o 2 10 0 65149.87 67098.80 2714.03 o 3 10 0 315.90 331.23 40.99 o 4 10 0 5927.72 6087.17 317.28 o 5 10 0 518.69 517.46 67.07 o 6 10 0 1135.48 978.22 91.36 o 7 10 0 16.64 -38.80 38.80 o 8 10 0 29530.92 28860.25 4333.77 o 1 11 0 24.47 -9.59 40.98 o 2 11 0 7007.52 7055.10 489.01 o 3 11 0 985.12 927.78 71.92 o 4 11 0 23591.87 24442.48 1675.16 o 5 11 0 519.38 411.98 63.22 o 6 11 0 8625.93 8532.36 747.98 o 7 11 0 547.04 448.11 154.96 o 0 12 0 56472.83 57405.48 3011.71 o 1 12 0 710.37 685.81 89.86 o 2 12 0 474.05 515.36 69.62 o 3 12 0 1103.48 964.70 118.01 o 4 12 0 15685.79 15205.13 1460.49 o 5 12 0 78.67 -29.69 74.22 o 1 13 0 111.22 -44.73 85.75 o 1 0 1 577.76 746.90 21.35 o 2 0 1 1006.06 1039.33 20.80 o 3 0 1 25850.50 25362.62 866.98 o 4 0 1 307.96 336.64 19.51 o 5 0 1 1221.17 1480.31 91.28 o 6 0 1 1894.90 1854.48 92.61 o 7 0 1 1208.94 1035.24 77.93 o 8 0 1 2833.60 2635.24 114.94 o 9 0 1 1046.65 1123.33 87.94 o 10 0 1 3336.59 3115.41 162.50 o 11 0 1 2154.75 2276.41 148.21 o 12 0 1 1208.64 1022.58 87.01 o -12 1 1 2601.59 2705.44 159.35 o -11 1 1 260.69 237.82 46.41 o -10 1 1 3924.23 3869.56 218.94 o -9 1 1 840.21 769.98 50.28 o -8 1 1 6748.12 6390.34 366.21 o -7 1 1 732.46 801.21 47.16 o -6 1 1 7202.10 6711.25 243.03 o -5 1 1 316.21 366.97 42.18 o -4 1 1 8510.68 7498.44 464.99 o -3 1 1 4.39 180.82 70.20 o -2 1 1 2903.09 2647.60 70.89 o -1 1 1 4474.40 4327.87 100.20 o 0 1 1 2.42 78.64 5.83 o 1 1 1 4442.74 4265.50 109.63 o 2 1 1 2846.09 2563.33 50.52 o 3 1 1 8.74 70.77 12.27 o 4 1 1 8634.18 7821.95 169.37 o 5 1 1 351.25 356.20 24.99 o 6 1 1 6984.68 6652.09 227.62 o 7 1 1 710.11 655.59 83.66 o 8 1 1 6569.68 6682.68 482.35 o 9 1 1 891.96 861.40 50.32 o 10 1 1 3826.59 3915.06 210.04 o 11 1 1 296.69 240.15 44.15 o 12 1 1 2422.79 2549.17 229.07 o -12 2 1 1350.00 1035.56 105.50 o -11 2 1 607.06 739.25 64.97 o -10 2 1 2161.84 2090.71 133.83 o -9 2 1 897.09 1049.63 100.20 o -8 2 1 1202.30 1242.09 66.72 o -7 2 1 2057.81 2082.51 93.49 o -6 2 1 68.39 68.45 16.44 o -5 2 1 567.16 635.41 47.33 o -4 2 1 633.57 736.91 24.43 o -3 2 1 437.84 467.17 37.87 o -2 2 1 182.96 195.90 8.20 o -1 2 1 2345.09 2388.67 45.87 o 0 2 1 243.20 231.70 6.63 o 1 2 1 2648.87 2263.55 69.12 o 2 2 1 220.25 218.37 6.13 o 3 2 1 277.79 428.74 12.12 o 4 2 1 649.91 689.85 21.68 o 5 2 1 582.10 648.41 43.73 o 6 2 1 49.57 75.05 11.74 o 7 2 1 2171.06 2243.48 124.14 o 8 2 1 1168.83 1234.84 80.86 o 9 2 1 776.11 1049.87 62.46 o 10 2 1 2156.67 2130.31 116.50 o 11 2 1 667.06 660.33 65.72 o 12 2 1 1370.14 1067.52 148.40 o -12 3 1 2510.10 2599.37 213.28 o -11 3 1 691.86 680.72 63.87 o -10 3 1 3538.31 3944.42 174.33 o -9 3 1 369.37 329.21 57.43 o -8 3 1 5465.67 5684.46 329.39 o -7 3 1 2136.24 2025.92 113.14 o -6 3 1 7357.47 6785.16 604.47 o -5 3 1 749.35 777.45 23.61 o -4 3 1 7882.35 7332.13 236.06 o -3 3 1 675.38 649.70 28.20 o -2 3 1 2282.79 2069.36 37.58 o -1 3 1 11453.89 11087.76 194.71 o 0 3 1 150.63 182.21 7.27 o 1 3 1 11520.41 10923.46 363.73 o 2 3 1 2228.07 2035.85 58.47 o 3 3 1 546.84 657.52 27.62 o 4 3 1 8162.70 7844.20 171.92 o 5 3 1 788.18 789.53 34.25 o 6 3 1 7406.73 7140.99 152.23 o 7 3 1 2123.39 2040.46 63.23 o 8 3 1 5522.25 5459.73 207.54 o 9 3 1 341.74 361.35 48.16 o 10 3 1 3752.27 3981.36 197.16 o 11 3 1 664.11 544.93 67.22 o 12 3 1 2624.23 2876.36 231.91 o -12 4 1 1104.73 769.44 89.85 o -11 4 1 2020.73 2270.34 166.88 o -10 4 1 2706.40 2578.16 180.65 o -9 4 1 871.67 1052.04 62.76 o -8 4 1 1858.41 1895.31 72.06 o -7 4 1 858.65 840.43 57.86 o -6 4 1 1036.89 1032.99 63.29 o -5 4 1 646.13 757.86 34.74 o -4 4 1 892.41 933.93 29.00 o -3 4 1 10892.24 10619.30 311.62 o -2 4 1 614.86 600.77 17.88 o -1 4 1 2001.37 1674.30 56.69 o 0 4 1 1127.96 1011.59 29.40 o 1 4 1 1492.86 1659.16 55.06 o 2 4 1 613.09 601.60 27.19 o 3 4 1 10836.04 10516.86 294.71 o 4 4 1 920.67 931.71 32.97 o 5 4 1 667.04 692.96 18.85 o 6 4 1 1022.93 1084.48 30.60 o 7 4 1 867.99 839.46 26.50 o 8 4 1 1883.22 1926.72 90.26 o 9 4 1 1035.22 959.45 67.14 o 10 4 1 2751.05 2834.91 256.14 o 11 4 1 1909.19 2125.32 176.01 o 12 4 1 1054.96 958.72 125.39 o -11 5 1 36.72 62.22 99.50 o -10 5 1 2555.10 2819.16 194.81 o -9 5 1 1111.93 1252.29 123.47 o -8 5 1 5053.54 5287.12 201.80 o -7 5 1 246.61 254.25 19.46 o -6 5 1 5128.63 4888.22 169.66 o -5 5 1 354.14 545.04 35.33 o -4 5 1 4174.88 3925.72 83.15 o -3 5 1 506.39 495.59 42.35 o -2 5 1 1108.96 998.85 27.13 o -1 5 1 412.44 416.84 18.41 o 0 5 1 0.19 29.24 6.70 o 1 5 1 389.82 448.07 39.29 o 2 5 1 1044.30 888.75 42.02 o 3 5 1 386.78 470.81 22.76 o 4 5 1 4420.05 3944.89 104.31 o 5 5 1 493.50 494.72 20.17 o 6 5 1 4826.71 5048.34 111.97 o 7 5 1 242.51 281.01 36.43 o 8 5 1 4868.09 5725.87 360.50 o 9 5 1 1114.95 1184.33 80.37 o 10 5 1 2556.35 2939.80 148.41 o 11 5 1 36.70 59.24 35.94 o -11 6 1 524.43 624.58 78.66 o -10 6 1 1626.65 1526.78 131.11 o -9 6 1 1038.10 989.33 100.43 o -8 6 1 1222.06 1098.11 76.02 o -7 6 1 1660.09 1912.81 82.02 o -6 6 1 338.64 403.83 37.02 o -5 6 1 838.99 748.80 33.61 o -4 6 1 785.60 783.80 37.19 o -3 6 1 602.15 523.61 27.51 o -2 6 1 1228.11 1141.87 30.77 o -1 6 1 3222.63 3226.68 97.63 o 0 6 1 1096.13 1013.71 52.42 o 1 6 1 3754.18 3351.71 93.80 o 2 6 1 1194.40 1127.54 37.10 o 3 6 1 279.81 419.94 22.28 o 4 6 1 814.67 769.49 35.75 o 5 6 1 811.89 829.30 44.37 o 6 6 1 342.77 387.00 21.40 o 7 6 1 1910.45 1898.14 83.16 o 8 6 1 1176.31 1237.62 111.32 o 9 6 1 767.71 857.70 95.14 o 10 6 1 1623.91 1448.70 156.51 o 11 6 1 671.66 722.48 111.73 o -10 7 1 2083.90 2519.33 226.91 o -9 7 1 82.15 240.26 114.17 o -8 7 1 3116.34 3296.48 268.47 o -7 7 1 2488.74 2415.57 171.98 o -6 7 1 4860.47 4825.97 215.52 o -5 7 1 1075.16 1081.21 67.72 o -4 7 1 3114.53 3062.23 101.64 o -3 7 1 1071.15 1113.17 46.14 o -2 7 1 923.55 808.41 35.87 o -1 7 1 4650.86 4506.09 169.34 o 0 7 1 30.71 43.89 11.37 o 1 7 1 4713.75 4331.93 125.34 o 2 7 1 871.73 827.91 33.77 o 3 7 1 1003.90 1064.20 48.71 o 4 7 1 3291.60 3210.41 87.77 o 5 7 1 1158.56 1157.14 56.50 o 6 7 1 4919.25 4791.75 174.19 o 7 7 1 2427.41 2673.89 101.80 o 8 7 1 3140.03 3072.78 323.86 o 9 7 1 77.42 32.14 53.79 o 10 7 1 2270.80 2304.79 274.53 o -10 8 1 1525.08 1348.97 288.64 o -9 8 1 688.95 971.33 118.58 o -8 8 1 714.80 776.62 79.78 o -7 8 1 465.93 436.78 54.47 o -6 8 1 489.91 699.69 56.05 o -5 8 1 213.81 246.85 38.42 o -4 8 1 1034.96 1125.43 61.83 o -3 8 1 2411.58 2646.45 86.53 o -2 8 1 946.89 932.37 40.29 o -1 8 1 1695.18 1506.11 64.68 o 0 8 1 1924.61 1844.47 64.57 o 1 8 1 1296.00 1662.10 94.67 o 2 8 1 875.06 943.54 40.99 o 3 8 1 2646.51 2725.55 86.18 o 4 8 1 1047.11 977.31 57.79 o 5 8 1 226.19 258.77 28.37 o 6 8 1 517.46 586.27 51.25 o 7 8 1 374.76 478.89 77.76 o 8 8 1 688.01 759.84 71.34 o 9 8 1 921.78 719.75 106.26 o 10 8 1 1572.44 1321.28 253.01 o -9 9 1 1014.70 807.90 160.86 o -8 9 1 2575.08 2909.60 557.21 o -7 9 1 438.13 413.32 77.17 o -6 9 1 2658.03 2749.47 184.45 o -5 9 1 906.39 943.41 80.24 o -4 9 1 1795.47 1853.13 155.13 o -3 9 1 911.45 905.11 49.98 o -2 9 1 406.25 398.48 57.93 o -1 9 1 300.49 378.28 33.50 o 0 9 1 46.64 74.29 22.33 o 1 9 1 295.70 306.59 28.42 o 2 9 1 375.85 383.61 27.09 o 3 9 1 770.57 888.73 40.90 o 4 9 1 1860.65 1865.60 98.38 o 5 9 1 1022.09 978.53 71.17 o 6 9 1 2471.89 2537.15 161.57 o 7 9 1 432.22 548.28 68.89 o 8 9 1 2495.99 2619.27 268.22 o 9 9 1 963.15 901.24 126.41 o -8 10 1 916.05 888.29 211.55 o -7 10 1 1108.77 1201.79 122.58 o -6 10 1 359.42 359.12 57.15 o -5 10 1 547.76 484.28 61.41 o -4 10 1 618.59 754.79 135.45 o -3 10 1 807.12 646.38 48.85 o -2 10 1 1496.66 1560.88 80.13 o -1 10 1 1973.82 2529.34 102.35 o 0 10 1 1279.50 1419.03 62.99 o 1 10 1 2474.01 2582.44 108.98 o 2 10 1 1449.39 1512.27 87.44 o 3 10 1 476.76 626.30 54.34 o 4 10 1 640.84 724.64 78.45 o 5 10 1 494.02 588.52 61.57 o 6 10 1 398.15 401.63 61.49 o 7 10 1 1377.42 1431.28 121.62 o 8 10 1 898.46 866.23 217.64 o -7 11 1 1834.16 1541.35 290.78 o -6 11 1 2110.19 2332.63 367.96 o -5 11 1 1176.60 1229.98 111.31 o -4 11 1 823.43 827.05 82.26 o -3 11 1 850.72 982.44 80.92 o -2 11 1 373.58 325.00 42.87 o -1 11 1 1359.50 1511.27 91.70 o 0 11 1 3.30 6.18 25.33 o 1 11 1 1405.43 1512.91 77.48 o 2 11 1 350.92 333.37 42.99 o 3 11 1 812.30 680.33 63.53 o 4 11 1 862.79 785.88 75.79 o 5 11 1 1305.39 1130.78 108.90 o 6 11 1 2188.62 2149.48 208.98 o 7 11 1 1798.29 1729.60 290.44 o -5 12 1 61.65 81.60 79.53 o -4 12 1 807.83 641.43 93.08 o -3 12 1 579.91 665.16 75.24 o -2 12 1 985.49 935.56 97.52 o -1 12 1 970.08 812.82 82.63 o 0 12 1 1612.49 1396.48 114.84 o 1 12 1 655.26 826.21 82.50 o 2 12 1 932.66 988.51 105.21 o 3 12 1 866.64 582.38 77.53 o 4 12 1 798.86 718.10 82.22 o 5 12 1 69.52 102.86 96.45 o -1 13 1 283.58 345.44 135.57 o 0 13 1 68.18 21.22 56.39 o 1 13 1 300.94 166.61 91.73 o 0 0 2 476.74 661.59 33.85 o 1 0 2 1458.04 1553.09 23.66 o 3 0 2 6577.48 6864.39 256.98 o 4 0 2 27639.48 26387.87 855.68 o 5 0 2 514.03 631.43 30.50 o 6 0 2 3406.83 3556.92 193.02 o 7 0 2 91.23 138.89 16.29 o 8 0 2 72625.74 70537.27 3061.75 o 9 0 2 740.42 620.89 39.24 o 10 0 2 5072.49 5478.51 302.78 o 11 0 2 730.07 712.46 60.74 o 12 0 2 14396.82 12640.53 907.14 o -12 1 2 7004.47 6417.56 369.03 o -11 1 2 1528.69 1609.56 121.53 o -10 1 2 575.61 561.31 50.67 o -9 1 2 2866.11 2893.10 145.18 o -8 1 2 8030.31 7599.52 472.62 o -7 1 2 4830.53 4425.20 788.05 o -6 1 2 43194.01 42025.65 1688.24 o -5 1 2 4511.24 3995.36 130.85 o -4 1 2 96020.87 99364.81 4751.96 o -3 1 2 4509.05 4177.12 146.35 o -2 1 2 40230.74 38923.11 991.27 o -1 1 2 594.91 603.00 11.87 o 0 1 2 31.70 128.84 20.76 o 1 1 2 600.61 600.68 10.31 o 2 1 2 40702.09 39386.30 672.40 o 3 1 2 4362.07 3966.80 90.38 o 4 1 2 96305.57 96433.27 1995.27 o 5 1 2 4314.46 3982.37 104.79 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