#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:52:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181111 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/91/2219105.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_2219105_Fobs loop_ _publ_author_name 'Zhuang, Rong-Chuan' 'Chen, Xue-Yun' 'Mi, Jin-Xiao' _publ_section_title ; Lithium manganese(II) diaquaborophosphate monohydrate ; _journal_coeditor_code MG2052 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i46 _journal_volume 64 _journal_year 2008 _space_group_IT_number 179 _symmetry_space_group_name_Hall 'P 65 2 (0 0 1)' _symmetry_space_group_name_H-M 'P 65 2 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.5765 _cell_length_b 9.5765 _cell_length_c 15.8570 _exptl_crystal_F_000 942.00 _reflns_d_resolution_high 0.7109 _cod_data_source_file mg2052Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P6(5)22 LiMnBPO' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.69 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' '-x, -y, z+1/2' 'y, -x+y, z+1/6' 'x-y, x, z+5/6' 'y, x, -z+2/3' 'x-y, -y, -z' '-x, -x+y, -z+1/3' '-y, -x, -z+1/6' '-x+y, y, -z+1/2' 'x, x-y, -z+5/6' 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 0 1 0 2137.00 1436.25 11.48 o -1 2 0 6147.93 5963.85 41.81 o 0 2 0 1813.34 1640.89 16.39 o -1 3 0 4961.54 4900.10 27.07 o -2 4 0 217.42 194.09 8.23 o -1 4 0 989.11 984.57 10.46 o 0 4 0 1126.90 1086.13 18.75 o -2 5 0 7681.58 7158.91 56.21 o -1 5 0 471.04 506.69 8.95 o 0 5 0 5856.27 5543.46 59.93 o -3 6 0 13473.43 13449.49 128.19 o -2 6 0 1155.82 1154.96 15.70 o -1 6 0 4201.00 3978.07 35.95 o 0 6 0 50.28 38.55 6.06 o -3 7 0 67.34 59.18 3.58 o -2 7 0 1568.35 1669.53 20.10 o -1 7 0 2121.23 2247.85 23.05 o 0 7 0 280.23 289.77 20.64 o -4 8 0 380.41 472.34 38.58 o -3 8 0 344.55 355.51 13.12 o -2 8 0 259.83 265.02 15.68 o -1 8 0 715.68 794.85 16.38 o 0 8 0 587.69 559.71 28.77 o -4 9 0 10.26 75.80 9.73 o -3 9 0 848.48 805.98 14.27 o -2 9 0 2653.39 2782.94 33.02 o -1 9 0 250.83 239.56 14.66 o 0 9 0 42.57 38.01 5.69 o -5 10 0 1709.05 2051.52 43.97 o -4 10 0 742.76 894.82 27.28 o -3 10 0 476.26 521.63 23.19 o -2 10 0 380.87 407.74 25.93 o -1 10 0 17.66 21.46 2.74 o 0 10 0 220.33 190.74 18.70 o -5 11 0 141.29 85.89 7.30 o -4 11 0 36.96 53.75 5.14 o -3 11 0 1150.79 1265.26 26.07 o -2 11 0 1289.60 1357.33 23.09 o -1 11 0 64.29 25.42 4.18 o 0 11 0 382.54 328.27 38.81 o -6 12 0 7.17 10.86 4.70 o -5 12 0 73.58 76.36 10.79 o -4 12 0 411.03 364.39 24.94 o -3 12 0 4.64 5.68 2.73 o -2 12 0 0.50 14.05 3.54 o -1 12 0 528.85 499.76 40.44 o -6 13 0 101.10 89.66 8.24 o -5 13 0 1.39 4.30 2.53 o -4 13 0 274.24 236.06 21.21 o 0 1 1 6356.39 5639.80 29.32 o -1 2 1 3869.77 3491.69 18.57 o 0 2 1 9631.13 10351.81 53.74 o -2 3 1 11696.57 12069.04 65.02 o -1 3 1 12122.35 12515.77 65.16 o 0 3 1 12.25 31.37 3.56 o -3 4 1 3979.02 3921.91 35.25 o -2 4 1 136.58 128.72 4.95 o -1 4 1 4010.63 3893.81 31.23 o 0 4 1 13378.41 13933.08 104.15 o -4 5 1 2298.20 2332.83 22.75 o -3 5 1 4609.09 4620.16 38.28 o -2 5 1 4662.39 4690.09 38.95 o -1 5 1 2625.02 2679.61 23.07 o 0 5 1 3044.63 2927.96 25.66 o -5 6 1 6497.02 6606.27 55.96 o -4 6 1 1482.30 1486.71 16.27 o -3 6 1 7.19 37.59 3.91 o -2 6 1 1487.97 1515.88 17.20 o -1 6 1 6580.15 6721.87 52.76 o 0 6 1 8414.82 8744.77 71.39 o -6 7 1 672.20 603.74 13.43 o -5 7 1 308.29 278.42 13.85 o -4 7 1 2428.18 2248.85 23.19 o -3 7 1 2376.65 2232.25 23.59 o -2 7 1 383.61 389.35 13.74 o -1 7 1 832.23 716.15 15.23 o 0 7 1 46.18 18.94 9.08 o -7 8 1 747.92 660.98 16.01 o -6 8 1 334.11 364.84 22.00 o -5 8 1 1921.43 1814.03 25.91 o -4 8 1 892.82 977.69 32.47 o -3 8 1 1744.80 1603.45 29.89 o -2 8 1 389.29 406.63 17.89 o -1 8 1 845.05 789.29 15.99 o 0 8 1 750.92 727.99 18.99 o -8 9 1 809.17 842.97 18.72 o -7 9 1 4398.89 4495.84 43.96 o -6 9 1 1031.91 1036.95 26.63 o -5 9 1 1123.90 992.81 21.08 o -4 9 1 1254.27 1102.40 30.89 o -3 9 1 1063.50 1032.86 17.12 o -2 9 1 4208.49 4282.62 42.79 o -1 9 1 771.49 796.61 17.88 o 0 9 1 9.59 18.97 3.48 o -9 10 1 503.47 608.80 25.45 o -8 10 1 756.37 825.48 20.90 o -7 10 1 674.25 705.47 20.03 o -6 10 1 239.19 252.19 15.88 o -5 10 1 11.66 17.17 3.02 o -4 10 1 258.33 257.41 12.55 o -3 10 1 712.70 750.96 20.37 o -2 10 1 677.07 698.11 39.31 o -1 10 1 499.56 543.72 31.82 o 0 10 1 72.55 47.07 5.72 o -10 11 1 213.17 190.64 18.63 o -9 11 1 306.66 259.77 20.24 o -8 11 1 332.08 326.50 19.94 o -7 11 1 1422.45 1426.77 27.38 o -6 11 1 338.01 297.55 14.86 o -5 11 1 367.26 322.05 25.52 o -4 11 1 1434.90 1458.70 36.31 o -3 11 1 304.58 293.32 18.83 o -2 11 1 383.91 374.79 25.64 o -1 11 1 240.38 221.66 16.60 o 0 11 1 13.34 16.13 3.86 o -11 12 1 41.29 21.77 4.54 o -10 12 1 45.28 25.67 3.41 o -9 12 1 103.06 92.98 7.85 o -8 12 1 467.55 442.65 30.35 o -7 12 1 671.19 779.09 24.07 o -6 12 1 280.90 209.18 16.30 o -5 12 1 666.03 774.14 42.67 o -4 12 1 527.42 481.31 36.22 o -3 12 1 101.54 94.15 6.82 o -2 12 1 41.07 31.09 5.28 o -1 12 1 30.58 19.43 3.66 o -9 13 1 55.57 38.48 6.38 o -8 13 1 56.07 39.02 6.40 o -7 13 1 131.05 133.34 15.38 o -6 13 1 142.17 119.20 12.66 o -5 13 1 56.22 21.98 6.38 o -4 13 1 32.76 26.30 5.62 o 0 1 2 6914.57 6594.33 35.48 o -1 2 2 677.51 958.95 5.43 o 0 2 2 6151.76 6024.04 28.63 o -2 3 2 4790.27 4579.55 25.31 o -1 3 2 4374.56 4135.95 23.09 o 0 3 2 3609.52 3894.36 25.75 o -3 4 2 794.66 864.38 10.56 o -2 4 2 9595.03 9952.87 58.46 o -1 4 2 877.83 947.01 8.59 o 0 4 2 13.28 20.17 2.19 o -4 5 2 5293.11 5168.77 42.57 o -3 5 2 7900.75 7933.52 66.25 o -2 5 2 7878.57 7913.57 57.74 o -1 5 2 5487.83 5425.52 39.74 o 0 5 2 1255.92 1315.83 17.12 o -5 6 2 340.34 310.97 8.60 o -4 6 2 1984.74 2041.07 24.28 o -3 6 2 240.33 336.94 10.03 o -2 6 2 2203.95 2248.83 19.74 o -1 6 2 374.33 349.17 7.21 o 0 6 2 3444.01 3468.55 33.19 o -6 7 2 3733.55 3628.59 35.57 o -5 7 2 637.33 615.95 12.83 o -4 7 2 174.58 120.77 10.37 o -3 7 2 179.56 166.19 11.18 o -2 7 2 792.48 791.88 15.46 o -1 7 2 3514.57 3457.08 31.02 o 0 7 2 1220.31 1177.84 25.61 o -7 8 2 3851.49 3817.24 43.05 o -6 8 2 3146.82 3283.13 34.35 o -5 8 2 1079.41 1081.65 18.27 o -4 8 2 2024.95 2150.48 30.41 o -3 8 2 1046.93 1084.78 25.47 o -2 8 2 2940.55 3023.68 30.97 o -1 8 2 3850.87 3828.84 37.18 o 0 8 2 25.96 56.61 7.43 o -8 9 2 672.26 675.96 20.39 o -7 9 2 460.38 368.70 19.80 o -6 9 2 214.77 206.43 12.05 o -5 9 2 1915.85 1872.50 28.94 o -4 9 2 1815.69 1797.51 22.09 o -3 9 2 223.44 235.25 11.89 o -2 9 2 412.76 329.38 18.40 o -1 9 2 758.24 804.75 25.15 o 0 9 2 1009.61 1048.39 19.03 o -9 10 2 211.14 211.81 13.44 o -8 10 2 7.97 9.55 2.50 o -7 10 2 25.08 14.67 3.16 o -6 10 2 40.17 41.36 5.23 o -5 10 2 1.48 6.24 2.41 o -4 10 2 37.25 24.39 3.43 o -3 10 2 18.93 9.65 2.23 o -2 10 2 14.56 10.58 2.51 o -1 10 2 216.70 217.91 14.60 o 0 10 2 1066.34 1093.15 25.88 o -10 11 2 771.52 847.16 30.32 o -9 11 2 180.46 177.53 13.29 o -8 11 2 105.95 118.18 9.03 o -7 11 2 1236.18 1315.31 24.04 o -6 11 2 575.31 613.70 21.04 o -5 11 2 498.36 489.09 20.60 o -4 11 2 1273.15 1344.15 29.45 o -3 11 2 129.50 140.14 9.69 o -2 11 2 170.22 172.28 13.42 o -1 11 2 753.39 847.79 38.52 o 0 11 2 305.50 267.58 17.78 o -11 12 2 276.39 234.17 23.45 o -10 12 2 616.46 558.93 33.24 o -9 12 2 328.74 300.53 22.61 o -8 12 2 482.54 476.62 24.97 o -7 12 2 290.56 295.90 19.94 o -6 12 2 105.07 105.49 8.14 o -5 12 2 342.88 333.52 28.48 o -4 12 2 520.99 495.83 30.42 o -3 12 2 302.15 311.59 20.80 o -2 12 2 601.13 603.26 34.21 o -1 12 2 310.76 280.26 24.80 o -9 13 2 756.49 783.44 59.22 o -8 13 2 434.45 424.99 34.75 o -7 13 2 936.70 984.29 46.22 o -6 13 2 815.19 814.42 44.14 o -5 13 2 424.94 357.48 34.84 o -4 13 2 835.43 890.94 46.26 o 0 1 3 2.77 15.44 1.31 o -1 2 3 172.05 164.15 2.48 o 0 2 3 13359.05 14032.02 80.66 o -2 3 3 3714.24 3620.09 21.17 o -1 3 3 3695.00 3639.44 20.63 o 0 3 3 7418.51 6181.98 37.28 o -3 4 3 416.43 402.62 6.86 o -2 4 3 4612.67 4981.72 36.03 o -1 4 3 401.96 390.78 4.55 o 0 4 3 1564.01 1627.90 16.60 o -4 5 3 4776.52 4737.87 40.44 o -3 5 3 1604.63 1658.56 16.13 o -2 5 3 1380.00 1424.36 12.38 o -1 5 3 4739.50 4651.96 34.59 o 0 5 3 854.96 964.13 20.36 o -5 6 3 739.55 688.42 10.84 o -4 6 3 1828.23 1766.07 21.48 o -3 6 3 51.03 58.57 3.71 o -2 6 3 1797.25 1768.37 18.32 o -1 6 3 733.57 689.58 9.53 o 0 6 3 2380.92 2367.07 26.71 o -6 7 3 1247.89 1163.64 25.97 o -5 7 3 7020.75 6704.06 57.04 o -4 7 3 788.25 788.61 17.68 o -3 7 3 826.23 798.98 14.26 o -2 7 3 6984.94 6560.37 51.60 o -1 7 3 1268.02 1172.42 17.64 o 0 7 3 1661.65 1660.99 21.60 o -7 8 3 611.89 625.36 20.49 o -6 8 3 1380.36 1542.05 19.37 o -5 8 3 260.35 326.37 13.08 o -4 8 3 765.54 766.36 21.48 o -3 8 3 258.70 320.68 16.82 o -2 8 3 1314.25 1426.35 21.22 o -1 8 3 621.12 597.26 19.89 o 0 8 3 492.27 443.29 18.33 o -8 9 3 2777.67 3088.88 34.86 o -7 9 3 76.60 73.39 6.00 o -6 9 3 1539.04 1458.24 26.25 o -5 9 3 2216.34 2368.78 59.33 o -4 9 3 2219.27 2333.76 26.48 o -3 9 3 1617.86 1534.24 22.55 o -2 9 3 82.79 91.91 7.87 o -1 9 3 2858.20 3153.88 33.84 o 0 9 3 36.71 26.86 9.14 o -9 10 3 300.72 337.50 20.75 o -8 10 3 272.09 223.85 13.25 o -7 10 3 82.68 66.20 5.38 o -6 10 3 51.93 55.66 7.29 o -5 10 3 15.63 37.37 5.39 o -4 10 3 43.42 49.73 6.67 o -3 10 3 101.06 62.02 6.38 o -2 10 3 298.90 267.84 19.13 o -1 10 3 282.96 263.28 14.77 o 0 10 3 91.08 54.56 5.22 o -10 11 3 83.84 81.45 14.71 o -9 11 3 26.35 17.63 3.84 o -8 11 3 490.29 550.89 33.14 o -7 11 3 149.19 144.79 13.19 o -6 11 3 1195.49 1323.15 22.51 o -5 11 3 1106.29 1204.22 25.58 o -4 11 3 128.25 125.25 10.54 o -3 11 3 446.69 482.30 32.30 o -2 11 3 26.24 14.42 4.46 o -1 11 3 71.26 62.44 6.83 o 0 11 3 73.70 40.48 7.07 o -11 12 3 266.92 209.85 17.70 o -10 12 3 771.86 830.52 33.19 o -9 12 3 117.40 90.81 9.68 o -8 12 3 501.43 504.10 27.42 o -7 12 3 781.63 867.31 26.17 o -6 12 3 21.33 8.48 2.96 o -5 12 3 765.04 835.96 24.58 o -4 12 3 503.22 480.77 34.57 o -3 12 3 98.86 66.94 8.21 o -2 12 3 793.95 911.44 39.47 o -1 12 3 291.64 238.00 21.29 o -9 13 3 109.21 70.44 9.55 o -8 13 3 67.37 49.50 5.75 o -7 13 3 119.26 91.33 10.84 o -6 13 3 129.39 108.49 11.11 o -5 13 3 63.40 52.05 9.61 o -4 13 3 87.04 34.46 8.26 o 0 1 4 6487.58 6310.90 32.36 o -1 2 4 396.19 559.50 5.00 o 0 2 4 8383.64 8513.99 42.39 o -2 3 4 1781.25 1857.13 13.86 o -1 3 4 2061.04 2127.66 12.62 o 0 3 4 242.21 345.58 4.60 o -3 4 4 1386.27 1355.39 11.59 o -2 4 4 465.46 582.03 7.05 o -1 4 4 1338.25 1339.18 11.01 o 0 4 4 128.17 128.04 5.87 o -4 5 4 1129.84 1064.38 12.40 o -3 5 4 6211.38 6183.08 42.16 o -2 5 4 5980.99 5923.51 40.30 o -1 5 4 1026.14 984.25 10.45 o 0 5 4 24.36 90.37 4.75 o -5 6 4 249.68 229.63 9.75 o -4 6 4 3449.61 3554.15 31.72 o -3 6 4 225.00 292.05 9.91 o -2 6 4 3256.90 3326.69 26.42 o -1 6 4 234.12 202.90 9.96 o 0 6 4 523.87 476.56 13.66 o -6 7 4 1665.26 1630.83 21.38 o -5 7 4 818.57 834.76 14.56 o -4 7 4 1466.32 1381.69 20.27 o -3 7 4 1427.59 1340.67 13.32 o -2 7 4 697.82 691.34 17.38 o -1 7 4 1689.71 1667.46 16.49 o 0 7 4 3864.57 3916.02 37.09 o -7 8 4 2536.37 2548.66 31.35 o -6 8 4 2356.89 2449.96 27.89 o -5 8 4 222.10 277.91 17.55 o -4 8 4 5576.20 5717.64 59.39 o -3 8 4 249.72 296.15 14.11 o -2 8 4 2480.10 2606.41 27.03 o -1 8 4 2461.45 2539.84 27.67 o 0 8 4 25.06 24.41 3.72 o -8 9 4 326.37 318.69 15.71 o -7 9 4 237.85 184.74 10.98 o -6 9 4 22.61 16.77 4.37 o -5 9 4 1483.79 1434.00 26.38 o -4 9 4 1520.38 1459.29 25.65 o -3 9 4 27.53 15.54 2.54 o -2 9 4 273.09 221.81 13.03 o -1 9 4 307.68 309.26 14.96 o 0 9 4 199.07 170.56 12.86 o -9 10 4 454.72 513.68 22.34 o -8 10 4 195.34 230.78 14.39 o -7 10 4 319.12 280.26 16.80 o -6 10 4 23.63 22.33 4.09 o -5 10 4 154.14 180.52 10.18 o -4 10 4 26.76 18.71 4.76 o -3 10 4 328.69 287.81 17.77 o -2 10 4 247.54 295.21 18.25 o -1 10 4 438.79 483.00 23.07 o 0 10 4 1521.08 1590.52 23.66 o -10 11 4 900.92 976.71 25.88 o -9 11 4 22.49 17.68 4.06 o -8 11 4 22.94 19.68 3.54 o -7 11 4 1680.34 1848.69 27.20 o -6 11 4 69.72 66.70 5.69 o -5 11 4 96.15 87.59 7.68 o -4 11 4 1639.94 1786.49 26.80 o -3 11 4 18.50 17.59 3.43 o -2 11 4 23.27 25.43 3.58 o -1 11 4 859.50 910.17 40.31 o 0 11 4 0.61 4.66 2.78 o -10 12 4 317.99 249.76 29.03 o -9 12 4 58.07 54.51 7.35 o -8 12 4 38.30 21.97 6.51 o -7 12 4 707.25 718.69 34.16 o -6 12 4 375.35 339.93 23.63 o -5 12 4 654.09 702.15 33.97 o -4 12 4 34.66 32.34 4.43 o -3 12 4 62.97 62.08 7.27 o -2 12 4 312.09 222.81 24.33 o -8 13 4 335.31 255.57 28.36 o -7 13 4 562.27 426.91 40.29 o -6 13 4 665.94 611.21 38.81 o -5 13 4 364.27 321.66 31.79 o 0 1 5 11851.68 12256.91 70.50 o -1 2 5 103.58 312.16 4.46 o 0 2 5 2100.68 2214.14 15.00 o -2 3 5 812.46 686.34 6.33 o -1 3 5 722.70 609.60 5.48 o 0 3 5 249.71 230.53 4.16 o -3 4 5 2560.61 2614.69 18.79 o -2 4 5 1627.78 1562.10 12.58 o -1 4 5 2699.75 2836.93 18.92 o 0 4 5 6513.31 6520.21 41.85 o -4 5 5 3141.82 3029.71 26.08 o -3 5 5 1105.63 1192.35 11.94 o -2 5 5 1114.25 1210.24 12.02 o -1 5 5 3215.79 3067.43 24.39 o 0 5 5 59.32 56.49 3.98 o -5 6 5 4449.01 4507.00 39.58 o -4 6 5 2082.28 2155.37 22.62 o -3 6 5 127.77 157.71 8.18 o -2 6 5 1965.56 2005.60 18.95 o -1 6 5 4407.58 4527.46 37.46 o 0 6 5 2779.27 2756.91 29.04 o -6 7 5 3.47 11.57 1.95 o -5 7 5 383.71 374.64 14.72 o -4 7 5 356.47 308.92 12.78 o -3 7 5 378.86 333.54 9.60 o -2 7 5 383.74 348.31 13.44 o -1 7 5 14.81 19.87 2.73 o 0 7 5 851.43 913.20 16.46 o -7 8 5 2074.36 2066.77 26.11 o -6 8 5 125.51 156.61 9.24 o -5 8 5 1047.29 1016.33 20.89 o -4 8 5 87.90 127.82 8.05 o -3 8 5 1205.45 1148.92 16.66 o -2 8 5 129.22 149.47 7.81 o -1 8 5 2110.09 2073.49 22.47 o 0 8 5 221.24 215.74 12.55 o -8 9 5 740.89 799.73 23.08 o -7 9 5 1457.88 1478.43 22.43 o -6 9 5 382.83 383.73 16.76 o -5 9 5 909.51 891.50 22.08 o -4 9 5 860.93 872.36 29.51 o -3 9 5 385.01 393.73 21.05 o -2 9 5 1519.13 1489.52 23.30 o -1 9 5 777.41 787.87 24.32 o 0 9 5 6.51 8.29 2.10 o -9 10 5 408.76 400.97 27.19 o -8 10 5 1330.71 1348.78 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