#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:50:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181105 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/85/2218559.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_2218559_Fobs loop_ _publ_author_name 'Held, Peter' 'Becker, Petra' _publ_section_title ; Dipraseodymium(III) pyroborate molybdate(VI), Pr~2~(B~2~O~5~)(MoO~4~) ; _journal_coeditor_code WM2175 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i28 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.557 _cell_angle_beta 76.307 _cell_angle_gamma 73.065 _cell_length_a 5.2806 _cell_length_b 7.0278 _cell_length_c 10.5824 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.7020 _cod_data_source_file wm2175Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Pr2 MoO4 B2O5 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 295.90 _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, -z' 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 2537.33 2271.11 35.85 o 2 0 0 158.58 163.92 11.40 o 3 0 0 423.86 434.80 40.15 o 4 0 0 4330.75 4030.07 90.95 o 5 0 0 2028.31 1914.02 70.08 o 6 0 0 2975.99 3056.15 71.59 o 7 0 0 36.16 52.01 31.40 o -6 1 0 54.04 12.84 40.89 o -5 1 0 7083.28 6599.84 95.52 o -4 1 0 16315.39 15347.70 248.71 o -3 1 0 973.25 905.93 18.63 o -2 1 0 112.83 137.44 5.42 o -1 1 0 378.93 360.92 7.72 o 0 1 0 9446.27 10609.32 34.36 o 1 1 0 20459.72 19797.98 614.38 o 2 1 0 163.20 134.61 18.39 o 3 1 0 576.40 575.96 46.66 o 4 1 0 111.36 98.68 7.41 o 5 1 0 21522.21 19680.46 362.15 o 6 1 0 1704.92 1644.97 74.74 o 7 1 0 19.01 25.29 20.17 o -6 2 0 12.20 40.15 12.89 o -5 2 0 1985.04 1995.24 97.83 o -4 2 0 305.71 281.06 11.14 o -3 2 0 10431.62 10202.92 129.32 o -2 2 0 3573.50 3467.26 42.66 o -1 2 0 569.73 524.88 15.28 o 0 2 0 9931.93 10214.57 39.93 o 1 2 0 57754.97 60935.56 956.47 o 2 2 0 6.65 5.68 4.42 o 3 2 0 230.28 232.20 18.32 o 4 2 0 1095.49 1096.06 24.68 o 5 2 0 3380.91 3153.99 58.99 o 6 2 0 5039.07 4774.88 82.61 o 7 2 0 2532.15 2551.49 56.26 o -6 3 0 1808.31 1819.92 53.62 o -5 3 0 514.86 482.64 30.31 o -4 3 0 5623.14 5548.23 79.04 o -3 3 0 13461.11 13150.18 111.03 o -2 3 0 1609.76 1575.84 31.95 o -1 3 0 411.93 365.90 8.46 o 0 3 0 6626.11 7303.86 48.28 o 1 3 0 1090.68 1061.62 29.07 o 2 3 0 25861.76 25268.05 301.24 o 3 3 0 951.03 939.16 20.02 o 4 3 0 413.67 369.61 25.78 o 5 3 0 0.96 4.56 7.08 o 6 3 0 10526.01 9898.11 333.45 o 7 3 0 50.48 41.16 16.94 o -5 4 0 49.26 79.76 11.09 o -4 4 0 620.55 612.67 17.18 o -3 4 0 642.50 672.58 17.12 o -2 4 0 20394.16 20411.66 217.10 o -1 4 0 2322.00 2288.85 46.04 o 0 4 0 1277.17 1285.66 27.13 o 1 4 0 3817.60 3696.62 45.26 o 2 4 0 19832.66 19696.98 253.82 o 3 4 0 1670.08 1623.67 34.30 o 4 4 0 6.20 17.96 10.23 o 5 4 0 1.32 6.21 10.52 o 6 4 0 511.19 483.16 22.74 o 7 4 0 5621.50 5573.21 101.44 o -5 5 0 3606.35 3841.33 131.39 o -4 5 0 800.73 831.36 23.44 o -3 5 0 5608.47 5569.88 83.74 o -2 5 0 5011.40 4950.31 80.02 o -1 5 0 2917.03 2808.10 49.36 o 0 5 0 161.32 160.27 5.50 o 1 5 0 34.22 46.25 5.12 o 2 5 0 1024.37 1020.77 21.42 o 3 5 0 29986.80 29550.39 197.91 o 4 5 0 43.86 51.47 12.30 o 5 5 0 67.08 87.64 8.06 o 6 5 0 41.37 33.96 15.34 o -4 6 0 1104.50 1107.91 34.67 o -3 6 0 1.84 7.56 10.87 o -2 6 0 1910.55 1935.44 40.32 o -1 6 0 12336.37 12537.77 159.55 o 0 6 0 2249.60 2181.43 30.31 o 1 6 0 549.82 503.73 13.14 o 2 6 0 2134.12 2099.94 42.50 o 3 6 0 6706.04 6686.69 84.34 o 4 6 0 2391.83 2320.13 43.36 o 5 6 0 15.17 18.70 29.25 o 6 6 0 318.34 322.27 27.26 o -3 7 0 439.70 444.78 27.40 o -2 7 0 4880.07 5081.11 89.28 o -1 7 0 1787.96 1807.37 35.65 o 0 7 0 4089.01 4080.07 50.52 o 1 7 0 1412.95 1469.03 58.55 o 2 7 0 1132.08 1205.91 24.31 o 3 7 0 1855.26 1842.31 40.25 o 4 7 0 13184.52 13053.71 139.52 o 5 7 0 7.30 2.56 8.21 o 6 7 0 13.06 25.72 10.88 o -2 8 0 148.63 171.36 19.52 o -1 8 0 3120.15 3264.45 60.45 o 0 8 0 6453.40 6719.57 72.29 o 1 8 0 2051.95 2038.08 46.02 o 2 8 0 401.22 418.50 17.07 o 3 8 0 1838.41 1893.64 53.43 o 4 8 0 2052.05 2017.64 113.07 o 5 8 0 2907.50 3099.89 62.39 o 0 9 0 6.05 11.83 8.35 o 1 9 0 4054.55 4349.37 129.26 o 2 9 0 1820.34 1927.21 103.63 o 3 9 0 1202.75 1229.80 42.72 o 4 9 0 1513.41 1626.09 36.62 o -3 -9 1 1661.91 1651.33 48.72 o -2 -9 1 2034.75 2073.35 45.24 o -1 -9 1 762.38 789.88 25.88 o 0 -9 1 2584.63 2731.33 42.73 o -5 -8 1 334.99 344.49 18.90 o -4 -8 1 641.00 660.54 23.31 o -3 -8 1 10902.21 11389.01 138.57 o -2 -8 1 855.12 828.65 55.75 o -1 -8 1 165.23 163.77 12.10 o 0 -8 1 1479.88 1541.80 23.24 o 1 -8 1 2540.03 2566.52 55.95 o 2 -8 1 474.16 525.09 33.59 o -5 -7 1 118.45 124.14 12.44 o -4 -7 1 14.02 1.28 20.39 o -3 -7 1 2714.08 2660.00 49.52 o -2 -7 1 8688.28 8810.66 107.69 o -1 -7 1 3679.89 3668.05 91.98 o 0 -7 1 790.02 744.91 13.20 o 1 -7 1 3786.48 3715.22 74.25 o 2 -7 1 4576.14 5013.09 149.46 o 3 -7 1 1430.32 1534.08 33.71 o -6 -6 1 7406.34 7323.96 154.87 o -5 -6 1 559.95 551.15 30.21 o -4 -6 1 556.57 531.92 15.87 o -3 -6 1 348.36 381.57 17.78 o -2 -6 1 14405.31 14604.98 126.97 o -1 -6 1 300.04 325.85 19.40 o 0 -6 1 688.31 678.71 11.17 o 1 -6 1 24.72 37.24 19.69 o 2 -6 1 5236.77 5234.84 84.17 o 3 -6 1 3918.24 3860.12 78.13 o 4 -6 1 4640.13 4784.95 94.79 o -6 -5 1 8000.25 7893.22 193.90 o -5 -5 1 546.65 581.39 29.21 o -4 -5 1 91.20 81.23 7.87 o -3 -5 1 518.10 468.92 12.80 o -2 -5 1 52.59 56.41 5.87 o -1 -5 1 20531.73 21525.04 238.07 o 0 -5 1 4990.88 5216.38 46.14 o 1 -5 1 326.67 315.65 10.56 o 2 -5 1 5363.13 5557.89 77.06 o 3 -5 1 5128.58 5212.34 82.67 o 4 -5 1 46.95 49.96 9.49 o 5 -5 1 1660.95 1647.12 37.24 o -7 -4 1 9.91 -16.28 18.64 o -6 -4 1 64.66 117.91 41.56 o -5 -4 1 16471.78 15342.07 191.32 o -4 -4 1 577.50 619.09 14.67 o -3 -4 1 1063.48 999.55 24.62 o -2 -4 1 339.22 319.15 9.06 o -1 -4 1 15609.37 15678.23 260.56 o 0 -4 1 1834.01 1857.28 28.30 o 1 -4 1 1290.37 1323.46 43.72 o 2 -4 1 357.22 367.89 11.31 o 3 -4 1 2514.93 2472.46 51.53 o 4 -4 1 5472.06 5381.05 86.53 o 5 -4 1 4789.92 4754.74 157.42 o -7 -3 1 2.20 -9.70 12.10 o -6 -3 1 1951.78 1780.36 41.96 o -5 -3 1 5684.57 5360.11 148.18 o -4 -3 1 3498.13 3279.69 54.02 o -3 -3 1 100.76 108.69 8.31 o -2 -3 1 3.00 6.24 5.66 o -1 -3 1 730.58 832.98 15.90 o 0 -3 1 55654.82 62118.43 514.76 o 1 -3 1 8284.22 8230.50 68.23 o 2 -3 1 3862.74 3879.07 73.12 o 3 -3 1 2235.30 2223.18 44.90 o 4 -3 1 5327.29 5044.54 78.20 o 5 -3 1 503.93 511.38 18.98 o 6 -3 1 3451.50 3432.05 67.59 o -7 -2 1 410.19 418.94 20.20 o -6 -2 1 63.51 67.10 9.93 o -5 -2 1 1367.34 1328.21 27.59 o -4 -2 1 28095.96 25383.49 948.96 o -3 -2 1 1312.18 1280.54 22.78 o -2 -2 1 569.53 728.24 17.47 o -1 -2 1 62.93 77.11 4.49 o 0 -2 1 12160.25 12445.50 82.22 o 1 -2 1 18773.74 19724.08 174.66 o 2 -2 1 2986.21 2761.40 39.39 o 3 -2 1 32.15 47.23 13.10 o 4 -2 1 1032.23 958.18 19.42 o 5 -2 1 9310.44 9455.08 419.41 o 6 -2 1 3120.71 3052.23 63.10 o -7 -1 1 707.22 720.59 24.28 o -6 -1 1 170.74 165.06 12.34 o -5 -1 1 1713.25 1581.95 34.91 o -4 -1 1 880.07 904.30 75.90 o -3 -1 1 16950.64 14710.62 479.09 o -2 -1 1 275.20 332.40 7.27 o -1 -1 1 575.96 596.12 16.79 o 0 -1 1 141.67 148.74 3.11 o 1 -1 1 60040.54 66344.91 734.18 o 2 -1 1 8280.84 8468.17 68.16 o 3 -1 1 40.35 63.39 6.55 o 4 -1 1 967.53 964.86 19.82 o 5 -1 1 4481.37 4425.81 120.98 o 6 -1 1 3379.60 3493.08 73.70 o -6 0 1 850.90 840.61 32.71 o -5 0 1 35.79 63.64 14.78 o -4 0 1 3292.71 3270.35 222.88 o -3 0 1 38452.01 34202.36 1543.29 o -2 0 1 334.09 429.89 67.36 o -1 0 1 1549.82 1559.81 51.28 o 1 0 1 2380.14 2398.86 41.89 o 2 0 1 15838.30 13456.73 139.60 o 3 0 1 4052.59 3674.36 69.37 o 4 0 1 2.00 -6.54 18.39 o 5 0 1 668.29 696.29 33.56 o 6 0 1 7896.64 7257.98 154.38 o 7 0 1 834.93 748.35 53.68 o -6 1 1 687.51 680.88 31.86 o -5 1 1 635.55 567.36 15.97 o -4 1 1 1576.38 1552.47 44.29 o -3 1 1 53.47 72.09 5.88 o -2 1 1 42175.32 40578.09 552.80 o -1 1 1 106.58 112.13 4.42 o 0 1 1 276.34 296.81 4.43 o 1 1 1 776.80 724.69 13.74 o 2 1 1 52754.24 47597.38 873.59 o 3 1 1 2.65 -0.51 5.72 o 4 1 1 542.69 538.40 28.93 o 5 1 1 179.07 176.88 11.77 o 6 1 1 1259.05 1242.19 55.26 o 7 1 1 2545.65 2581.98 52.21 o -6 2 1 3913.23 3938.95 73.45 o -5 2 1 2068.36 2078.07 42.82 o -4 2 1 1132.19 1069.52 33.78 o -3 2 1 10637.09 9818.46 87.63 o -2 2 1 23906.97 22884.85 123.92 o -1 2 1 4848.71 4607.29 41.97 o 0 2 1 1586.46 1554.14 19.65 o 1 2 1 150.20 155.41 5.70 o 2 2 1 1251.61 1310.94 22.63 o 3 2 1 34510.50 30780.16 514.76 o 4 2 1 5134.76 4669.32 67.81 o 5 2 1 288.15 297.91 11.95 o 6 2 1 115.42 108.92 11.76 o 7 2 1 4922.28 4784.44 155.81 o -6 3 1 877.81 906.31 27.11 o -5 3 1 1602.83 1614.34 35.02 o -4 3 1 1092.18 1029.21 22.21 o -3 3 1 200.52 181.58 8.78 o -2 3 1 1363.99 1416.84 30.97 o -1 3 1 38499.66 40676.65 442.71 o 0 3 1 774.41 805.57 15.26 o 1 3 1 1276.37 1407.35 23.61 o 2 3 1 1042.96 1031.68 18.14 o 3 3 1 20012.02 18594.90 114.64 o 4 3 1 3201.26 3144.61 51.00 o 5 3 1 700.28 694.15 16.51 o 6 3 1 361.24 329.46 19.96 o 7 3 1 119.41 114.67 13.06 o -5 4 1 2925.13 2881.00 106.23 o -4 4 1 2105.96 2100.98 43.11 o -3 4 1 552.24 544.93 14.25 o -2 4 1 7955.31 7786.07 94.88 o -1 4 1 8306.97 8229.64 74.87 o 0 4 1 7563.85 7449.26 46.52 o 1 4 1 1811.69 1878.37 41.19 o 2 4 1 353.77 344.32 11.17 o 3 4 1 535.93 515.58 11.43 o 4 4 1 26928.36 25128.54 434.70 o 5 4 1 1380.96 1308.36 32.12 o 6 4 1 12.99 5.99 8.47 o 7 4 1 291.04 283.66 17.38 o -5 5 1 88.27 124.18 12.03 o -4 5 1 3295.08 3439.86 72.46 o -3 5 1 1266.49 1290.90 35.33 o -2 5 1 47.87 66.40 8.83 o -1 5 1 4418.95 4386.83 74.60 o 0 5 1 21400.48 21740.42 188.55 o 1 5 1 617.51 607.17 13.59 o 2 5 1 33.62 37.90 5.18 o 3 5 1 446.01 462.39 12.35 o 4 5 1 8204.77 8023.44 94.59 o 5 5 1 3334.06 3257.24 64.12 o 6 5 1 264.35 279.08 14.74 o 7 5 1 135.77 142.36 13.00 o -4 6 1 3121.89 3267.41 108.69 o -3 6 1 2998.99 3209.62 60.74 o -2 6 1 16.36 0.94 8.58 o -1 6 1 4923.21 4760.28 71.89 o 0 6 1 652.34 675.38 10.65 o 1 6 1 8886.54 8830.14 91.04 o 2 6 1 248.44 261.93 10.13 o 3 6 1 527.53 546.58 14.10 o 4 6 1 2122.34 2181.53 41.02 o 5 6 1 16668.61 16125.55 155.01 o 6 6 1 12.25 16.41 10.46 o -3 7 1 2677.94 2923.16 109.63 o -2 7 1 2772.35 2803.11 64.74 o -1 7 1 1392.50 1420.43 29.09 o 0 7 1 5683.11 5850.56 59.28 o 1 7 1 12286.02 12673.42 123.90 o 2 7 1 2167.04 2053.44 40.31 o 3 7 1 2.68 14.95 6.10 o 4 7 1 268.25 319.89 14.51 o 5 7 1 650.72 662.00 21.58 o 6 7 1 4095.79 4191.44 87.62 o -2 8 1 2305.81 2422.41 54.07 o -1 8 1 48.30 76.10 12.63 o 0 8 1 422.15 435.82 12.33 o 1 8 1 9.87 -6.05 11.89 o 2 8 1 6384.18 6792.72 187.49 o 3 8 1 1227.20 1294.66 28.55 o 4 8 1 423.84 432.32 47.92 o 5 8 1 1416.08 1414.86 32.64 o -1 9 1 2548.43 2712.90 60.95 o 0 9 1 1347.43 1456.61 23.45 o 1 9 1 3987.45 4122.27 85.18 o 2 9 1 5882.20 5998.27 161.85 o 3 9 1 1612.21 1693.11 36.63 o 4 9 1 12.57 8.27 14.87 o -2 -9 2 4325.87 4584.74 180.62 o -1 -9 2 852.69 921.94 47.75 o -4 -8 2 59.82 52.54 10.97 o -3 -8 2 1.99 11.59 11.28 o -2 -8 2 1725.23 1685.23 61.00 o -1 -8 2 5519.91 5535.10 97.12 o 0 -8 2 5728.27 5901.50 72.10 o 1 -8 2 768.05 746.74 25.38 o 2 -8 2 2732.53 2835.62 62.87 o -5 -7 2 10870.19 11254.48 144.64 o -4 -7 2 1175.95 1196.62 28.02 o -3 -7 2 739.80 734.35 21.53 o -2 -7 2 1293.28 1288.55 27.12 o -1 -7 2 5807.59 6126.24 91.35 o 0 -7 2 0.36 2.88 20.25 o 1 -7 2 999.78 1032.07 25.89 o 2 -7 2 18.13 37.93 9.59 o 3 -7 2 2981.98 3166.71 106.80 o -6 -6 2 299.03 279.38 16.46 o -5 -6 2 6153.10 6001.29 179.86 o -4 -6 2 813.66 823.81 21.88 o -3 -6 2 12.82 22.55 13.07 o -2 -6 2 39.71 34.94 9.03 o -1 -6 2 3790.82 3747.66 63.62 o 0 -6 2 15775.88 16378.78 139.64 o 1 -6 2 5123.60 5302.26 164.42 o 2 -6 2 1134.88 1173.10 36.53 o 3 -6 2 2308.28 2322.26 47.39 o 4 -6 2 1146.34 1167.33 30.97 o -6 -5 2 374.52 388.96 18.36 o -5 -5 2 67.39 85.09 10.03 o -4 -5 2 16589.52 16007.53 272.45 o -3 -5 2 2124.35 2089.52 37.92 o -2 -5 2 256.59 255.98 9.92 o -1 -5 2 913.95 944.93 51.78 o 0 -5 2 13108.90 13398.07 79.79 o 1 -5 2 2080.85 2096.39 58.83 o 2 -5 2 4109.13 4193.73 68.98 o 3 -5 2 279.79 302.60 13.02 o 4 -5 2 3162.54 3246.39 60.06 o 5 -5 2 2211.25 2338.56 81.71 o -6 -4 2 92.58 90.53 11.03 o -5 -4 2 875.20 872.81 63.16 o -4 -4 2 3056.10 3013.77 56.64 o -3 -4 2 11369.92 11061.54 143.33 o -2 -4 2 958.83 914.66 39.46 o -1 -4 2 555.16 564.49 11.74 o 0 -4 2 1179.93 1201.52 16.93 o 1 -4 2 23504.36 24722.42 149.90 o 2 -4 2 3954.37 4032.05 62.74 o 3 -4 2 13.68 43.27 6.82 o 4 -4 2 2484.67 2486.98 49.13 o 5 -4 2 2867.76 2844.75 59.13 o -6 -3 2 58.92 64.44 10.29 o -5 -3 2 69.66 78.38 8.28 o -4 -3 2 543.33 605.06 27.07 o -3 -3 2 24360.25 23260.78 227.24 o -2 -3 2 658.76 675.82 14.54 o -1 -3 2 1670.27 1651.66 29.71 o 0 -3 2 388.90 374.88 6.02 o 1 -3 2 6125.22 6033.21 61.25 o 2 -3 2 11207.44 11462.53 96.10 o 3 -3 2 7977.21 7940.84 90.12 o 4 -3 2 180.97 184.39 14.24 o 5 -3 2 2154.36 2184.73 43.00 o 6 -3 2 3473.53 3444.34 70.13 o -7 -2 2 5968.21 5413.56 105.02 o -6 -2 2 128.63 124.38 12.62 o -5 -2 2 733.76 681.41 17.28 o -4 -2 2 274.21 265.71 10.61 o -3 -2 2 881.95 913.43 43.19 o -2 -2 2 31049.09 29680.89 448.76 o -1 -2 2 2497.20 2459.37 55.85 o 0 -2 2 3244.85 3408.21 27.02 o 1 -2 2 619.28 649.45 23.39 o 2 -2 2 29634.60 31258.54 285.19 o 3 -2 2 1067.25 1082.93 25.70 o 4 -2 2 66.62 87.21 8.31 o 5 -2 2 1038.69 993.28 23.97 o 6 -2 2 2233.74 2297.18 50.47 o -6 -1 2 8176.25 7940.25 174.12 o -5 -1 2 41.33 52.27 7.63 o -4 -1 2 233.36 208.96 17.90 o -3 -1 2 5997.48 5508.61 90.70 o -2 -1 2 43875.56 39674.54 935.88 o -1 -1 2 320.57 385.93 8.66 o 0 -1 2 761.53 755.05 9.79 o 1 -1 2 647.55 653.91 14.71 o 2 -1 2 2191.51 2227.63 62.62 o 3 -1 2 23875.38 25096.10 301.11 o 4 -1 2 5517.07 5527.10 88.48 o 5 -1 2 998.84 1008.41 49.42 o 6 -1 2 1728.27 1709.28 43.75 o -6 0 2 4333.95 4442.00 191.77 o -5 0 2 1702.83 1839.32 38.69 o -4 0 2 1168.79 1270.14 30.39 o -3 0 2 16.07 60.22 10.82 o -2 0 2 7.23 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