#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/83/2218322.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_2218322_Fobs loop_ _publ_author_name 'Lin, Jin-Ru' 'Huang, Ya-Xi' 'Wu, Yu-Huan' 'Zhou, Yan' _publ_section_title ; Lithium diaquamagnesium catena-borodiphosphate(V) monohydrate, LiMg(H~2~O)~2~[BP~2~O~8~]·H~2~O, at 173 K ; _journal_coeditor_code BR2074 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i39 _journal_page_last i40 _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 9.4139 _cell_length_b 9.4139 _cell_length_c 15.7113 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.6595 _[local]_cod_data_source_file br2074Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' limg in P6(5)22' _shelx_refln_list_code 4 _shelx_F_calc_maximum 146.22 _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 2 0 7876.62 7650.86 154.61 o 0 3 0 21381.05 21054.18 312.80 o -1 4 0 1.00 -6.45 20.17 o 0 4 0 804.16 854.49 26.00 o -1 5 0 301.48 324.34 18.69 o 0 5 0 11265.14 10749.44 73.70 o -2 6 0 576.37 543.04 26.85 o -1 6 0 1553.66 1484.46 58.78 o 0 6 0 725.23 708.39 22.55 o -3 7 0 442.70 450.13 27.49 o -2 7 0 1480.15 1474.27 31.24 o -1 7 0 2108.21 2284.50 56.98 o 0 7 0 1205.53 1063.72 60.16 o -4 8 0 94.01 115.79 36.72 o -3 8 0 156.77 168.45 27.42 o -2 8 0 3.32 14.29 18.82 o -1 8 0 738.54 750.23 38.97 o 0 8 0 394.05 335.92 52.11 o -4 9 0 65.63 88.35 27.65 o -3 9 0 563.58 515.25 24.78 o -2 9 0 2349.24 2403.54 57.90 o -1 9 0 130.57 136.94 35.89 o 0 9 0 395.76 448.70 57.45 o -5 10 0 1344.59 1494.68 66.53 o -4 10 0 620.81 709.27 31.36 o -3 10 0 1061.19 1066.82 39.33 o -2 10 0 557.59 559.36 36.08 o -1 10 0 18.90 54.47 37.22 o 0 10 0 951.69 848.41 71.02 o -5 11 0 1.29 -3.40 34.80 o -4 11 0 69.49 69.41 40.29 o -3 11 0 664.22 701.44 39.60 o -2 11 0 803.18 767.92 42.53 o -1 11 0 255.82 264.69 38.35 o 0 11 0 23.52 26.67 44.22 o -6 12 0 698.20 709.16 73.25 o -5 12 0 52.16 49.94 42.60 o -4 12 0 196.29 201.93 47.57 o -3 12 0 329.44 288.67 40.19 o -2 12 0 33.79 49.05 37.00 o -1 12 0 500.38 523.69 37.11 o 0 12 0 380.21 285.31 80.34 o -6 13 0 22.27 100.27 46.12 o -5 13 0 0.28 27.71 46.44 o -4 13 0 578.69 654.87 57.97 o -3 13 0 14.87 47.35 46.38 o -2 13 0 63.53 87.87 70.90 o -7 14 0 34.76 54.06 74.44 o 0 1 1 7017.78 6423.37 81.18 o -1 2 1 916.66 760.80 25.58 o 0 2 1 3980.27 4437.61 37.63 o -2 3 1 7381.31 7190.28 61.23 o 0 3 1 23.09 40.04 14.11 o -3 4 1 1032.80 977.17 28.88 o -2 4 1 854.96 846.51 37.19 o -1 4 1 1001.26 1018.61 38.57 o 0 4 1 7902.63 8084.63 50.43 o -4 5 1 2612.39 2736.05 32.02 o -3 5 1 4243.00 4228.90 63.73 o -1 5 1 2618.22 2746.67 34.65 o 0 5 1 2055.18 1920.05 25.42 o -5 6 1 4357.35 4271.30 80.29 o -4 6 1 815.69 878.78 30.87 o -3 6 1 79.66 160.41 33.05 o -1 6 1 4343.63 4187.18 64.80 o 0 6 1 9785.27 9881.64 111.91 o -6 7 1 1263.43 1270.85 28.01 o -5 7 1 271.14 259.71 21.03 o -4 7 1 2890.67 2737.70 54.92 o -3 7 1 2889.61 2670.47 58.50 o -2 7 1 272.32 289.27 19.81 o -1 7 1 1257.14 1258.94 49.71 o 0 7 1 661.33 606.10 36.63 o -7 8 1 138.72 117.09 29.68 o -6 8 1 228.47 219.59 22.19 o -5 8 1 1190.19 1128.97 38.29 o -4 8 1 152.30 204.21 39.79 o -3 8 1 1197.00 1147.11 34.91 o -2 8 1 227.61 254.77 22.34 o -1 8 1 141.80 119.43 30.73 o 0 8 1 756.75 636.65 52.47 o -8 9 1 812.59 834.59 53.62 o -7 9 1 3042.69 2943.08 64.13 o -6 9 1 1170.16 1155.01 34.82 o -5 9 1 1271.97 1218.47 57.07 o -4 9 1 1259.72 1148.37 34.42 o -3 9 1 1179.56 1157.17 28.76 o -2 9 1 3075.72 3001.36 94.78 o -1 9 1 818.77 825.09 36.04 o 0 9 1 208.43 193.70 36.81 o -9 10 1 461.29 502.15 46.44 o -8 10 1 778.34 798.43 48.47 o -7 10 1 222.68 187.74 37.80 o -6 10 1 34.62 51.99 25.70 o -5 10 1 361.47 399.37 35.36 o -4 10 1 33.13 30.29 21.79 o -3 10 1 218.68 233.20 30.72 o -2 10 1 760.67 753.78 58.81 o -1 10 1 471.53 496.03 35.71 o 0 10 1 94.29 94.30 31.82 o -10 11 1 180.14 225.59 33.68 o -9 11 1 427.88 410.84 46.35 o -8 11 1 449.26 460.36 38.53 o -7 11 1 940.65 885.65 49.07 o -6 11 1 530.81 461.27 39.33 o -5 11 1 528.02 503.42 42.45 o -4 11 1 936.90 944.08 48.85 o -3 11 1 449.56 503.13 36.48 o -2 11 1 434.93 417.62 36.24 o -1 11 1 185.23 196.24 36.27 o 0 11 1 121.31 146.73 37.58 o -11 12 1 113.03 128.32 35.68 o -10 12 1 52.43 95.62 33.54 o -9 12 1 398.09 403.44 38.56 o -8 12 1 481.86 485.84 48.77 o -7 12 1 665.57 789.32 50.64 o -6 12 1 208.03 189.27 59.76 o -5 12 1 668.37 782.89 50.70 o -4 12 1 479.49 476.39 48.60 o -3 12 1 405.29 448.89 40.47 o -2 12 1 49.37 62.12 35.32 o -1 12 1 113.61 142.76 41.73 o 0 12 1 299.85 200.74 55.37 o -10 13 1 105.00 152.57 52.28 o -9 13 1 224.77 257.31 40.49 o -8 13 1 254.91 260.98 49.46 o -7 13 1 183.43 207.03 47.82 o -6 13 1 182.00 238.16 68.98 o -5 13 1 249.63 278.67 48.64 o -4 13 1 221.78 248.81 50.83 o -3 13 1 107.58 121.95 41.99 o -2 13 1 343.66 315.23 76.71 o -8 14 1 198.45 163.41 70.32 o -7 14 1 1941.24 1918.49 75.08 o 0 1 2 2153.79 2164.63 19.73 o -1 2 2 49.50 20.83 10.55 o 0 2 2 4509.65 4547.44 35.18 o -2 3 2 4141.89 4164.73 25.48 o -1 3 2 4099.73 4058.41 56.72 o 0 3 2 3165.55 3403.75 49.64 o -3 4 2 1411.11 1674.36 15.91 o -2 4 2 4434.58 4391.32 63.14 o -1 4 2 1425.78 1663.67 30.60 o 0 4 2 530.64 529.35 31.57 o -4 5 2 3784.07 3666.84 41.59 o -3 5 2 4702.38 4712.69 50.32 o -2 5 2 4697.35 4589.01 73.04 o -1 5 2 3744.97 3567.88 47.21 o 0 5 2 529.03 534.99 16.85 o -5 6 2 121.27 141.43 13.44 o -4 6 2 1179.88 1242.69 34.60 o -3 6 2 146.85 237.28 34.71 o -2 6 2 1181.22 1208.15 63.78 o -1 6 2 116.13 131.29 14.76 o 0 6 2 2327.18 2351.34 43.81 o -6 7 2 3472.55 3459.81 72.70 o -5 7 2 594.78 568.41 29.05 o -4 7 2 129.90 153.67 24.14 o -3 7 2 130.95 155.13 26.44 o -2 7 2 586.66 557.97 24.84 o -1 7 2 3468.66 3404.65 42.86 o 0 7 2 508.29 474.05 32.83 o -7 8 2 3290.13 3051.12 61.02 o -6 8 2 2999.72 3025.94 61.06 o -5 8 2 1428.27 1509.73 55.73 o -4 8 2 672.08 710.85 37.14 o -3 8 2 1430.70 1410.65 35.84 o -2 8 2 2994.81 2997.11 73.01 o -1 8 2 3284.29 3042.53 82.87 o 0 8 2 27.15 6.70 24.57 o -8 9 2 448.71 405.18 33.62 o -7 9 2 432.77 321.53 35.66 o -6 9 2 79.54 148.62 52.01 o -5 9 2 1298.05 1274.62 58.86 o -4 9 2 1286.29 1235.93 44.26 o -3 9 2 72.73 68.79 18.61 o -2 9 2 441.66 329.56 29.84 o -1 9 2 448.14 414.56 31.04 o 0 9 2 1190.38 1116.46 40.76 o -9 10 2 1.59 7.36 30.43 o -8 10 2 107.70 106.01 32.41 o -7 10 2 18.79 55.86 54.24 o -6 10 2 0.71 6.73 37.74 o -5 10 2 55.05 26.62 31.18 o -4 10 2 0.79 -6.80 26.45 o -3 10 2 16.07 25.03 25.65 o -2 10 2 110.78 137.27 30.31 o -1 10 2 1.58 36.05 31.98 o 0 10 2 255.40 225.08 33.65 o -10 11 2 375.21 373.95 39.12 o -9 11 2 327.03 388.66 39.06 o -8 11 2 287.81 345.10 54.64 o -7 11 2 1498.77 1452.79 45.67 o -6 11 2 781.18 869.75 45.04 o -5 11 2 785.24 848.41 46.03 o -4 11 2 1499.11 1466.81 38.40 o -3 11 2 280.03 294.69 35.72 o -2 11 2 330.54 380.28 37.33 o -1 11 2 372.07 366.12 38.78 o 0 11 2 375.83 387.16 40.66 o -11 12 2 469.18 518.78 45.18 o -10 12 2 417.91 377.75 36.82 o -9 12 2 366.09 427.00 41.03 o -8 12 2 847.62 810.21 43.73 o -7 12 2 246.00 282.89 36.32 o -6 12 2 10.15 26.21 41.60 o -5 12 2 250.52 330.10 36.28 o -4 12 2 846.55 873.74 52.50 o -3 12 2 354.36 356.63 38.14 o -2 12 2 412.44 387.84 40.57 o -1 12 2 459.24 476.34 43.38 o 0 12 2 258.36 311.12 71.81 o -10 13 2 466.62 471.87 54.17 o -9 13 2 792.88 872.41 58.14 o -8 13 2 160.86 175.16 44.74 o -7 13 2 1139.01 1158.12 62.29 o -6 13 2 1152.53 1138.31 83.84 o -5 13 2 162.09 218.92 73.52 o -4 13 2 791.64 826.12 81.17 o -3 13 2 465.24 442.44 88.10 o -7 14 2 504.53 561.66 82.46 o 0 1 3 729.77 792.14 16.35 o -1 2 3 200.23 219.95 13.42 o 0 2 3 12915.68 12706.54 96.42 o -2 3 3 830.91 849.86 11.78 o -1 3 3 827.77 867.76 17.60 o 0 3 3 986.29 705.69 16.94 o -3 4 3 617.01 643.34 11.72 o -2 4 3 5077.93 5224.45 108.45 o -1 4 3 623.28 656.80 27.85 o 0 4 3 436.94 520.17 17.63 o -4 5 3 4640.59 4524.77 52.39 o -3 5 3 1685.87 1662.04 20.68 o -2 5 3 1758.24 1747.90 51.99 o -1 5 3 4615.63 4476.27 83.21 o 0 5 3 73.34 108.83 12.35 o -5 6 3 1331.27 1286.51 22.20 o -4 6 3 808.90 817.41 28.01 o -3 6 3 3.27 20.68 10.46 o -2 6 3 801.02 816.08 29.83 o -1 6 3 1325.38 1244.35 24.98 o 0 6 3 612.52 654.49 12.83 o -6 7 3 639.88 584.92 20.12 o -5 7 3 7810.58 7283.37 71.32 o -4 7 3 412.94 381.14 28.53 o -3 7 3 416.76 391.75 28.74 o -2 7 3 7792.29 7096.17 86.08 o -1 7 3 639.36 579.55 17.52 o 0 7 3 4146.85 4084.05 46.82 o -7 8 3 715.47 685.70 32.22 o -6 8 3 285.02 300.72 21.44 o -5 8 3 592.65 635.56 45.51 o -4 8 3 1159.86 1064.09 38.94 o -3 8 3 589.07 703.55 28.02 o -2 8 3 280.28 335.78 18.32 o -1 8 3 713.46 672.18 24.92 o 0 8 3 14.35 59.90 27.89 o -8 9 3 1941.52 2003.06 46.27 o -7 9 3 145.25 142.47 25.89 o -6 9 3 509.01 459.36 29.05 o -5 9 3 1680.31 1714.03 48.73 o -4 9 3 1677.14 1608.68 34.41 o -3 9 3 502.99 464.26 25.82 o -2 9 3 143.97 137.11 22.27 o -1 9 3 1961.32 2043.43 46.08 o 0 9 3 51.67 64.47 26.72 o -9 10 3 401.59 399.89 52.46 o -8 10 3 420.54 334.25 32.41 o -7 10 3 29.75 53.40 38.17 o -6 10 3 173.89 194.62 33.62 o -5 10 3 26.85 27.81 32.33 o -4 10 3 179.71 190.25 23.93 o -3 10 3 24.82 53.62 23.80 o -2 10 3 427.58 367.26 32.20 o -1 10 3 391.33 336.25 34.82 o 0 10 3 52.60 31.11 30.59 o -10 11 3 148.30 146.47 36.61 o -9 11 3 17.81 22.24 34.21 o -8 11 3 107.17 122.86 42.66 o -7 11 3 439.35 436.62 43.56 o -6 11 3 428.73 467.96 40.47 o -5 11 3 420.27 448.81 34.21 o -4 11 3 445.50 487.38 29.98 o -3 11 3 106.83 155.59 33.32 o -2 11 3 19.01 10.59 33.39 o -1 11 3 145.51 137.54 35.33 o 0 11 3 196.38 198.34 37.29 o -11 12 3 129.52 124.95 38.51 o -10 12 3 1068.66 1142.61 62.40 o -9 12 3 29.37 37.91 45.37 o -8 12 3 689.67 740.41 43.76 o -7 12 3 1188.47 1307.58 54.12 o -6 12 3 2.73 14.14 38.68 o -5 12 3 1187.75 1340.74 59.68 o -4 12 3 691.60 718.55 50.69 o -3 12 3 30.20 40.69 43.10 o -2 12 3 1077.96 1076.70 74.59 o -1 12 3 129.96 153.82 48.65 o -10 13 3 352.18 308.76 50.99 o -9 13 3 64.37 104.83 41.04 o -8 13 3 189.51 264.36 48.39 o -7 13 3 171.22 208.26 46.57 o -6 13 3 174.91 172.53 68.45 o -5 13 3 188.30 179.62 67.25 o -4 13 3 59.17 123.59 71.99 o -3 13 3 353.04 293.75 74.72 o 0 1 4 1815.40 1711.24 26.96 o -1 2 4 63.55 60.05 9.87 o 0 2 4 6729.25 6483.09 27.52 o -2 3 4 3071.73 3508.86 22.99 o -1 3 4 3118.66 3617.24 37.10 o 0 3 4 603.99 659.42 14.78 o -3 4 4 805.03 849.08 12.25 o -2 4 4 2685.53 2963.42 46.04 o -1 4 4 793.94 849.97 19.93 o 0 4 4 206.61 228.15 12.62 o -4 5 4 376.14 379.22 12.48 o -3 5 4 3536.38 3489.99 49.61 o -2 5 4 3503.05 3490.68 49.61 o -1 5 4 381.79 391.36 18.88 o 0 5 4 341.44 328.99 14.55 o -5 6 4 170.69 146.13 11.96 o -4 6 4 1437.32 1488.04 30.11 o -3 6 4 191.08 245.46 12.98 o -2 6 4 1459.47 1491.63 25.18 o -1 6 4 175.71 174.34 17.49 o 0 6 4 323.82 335.24 14.75 o -6 7 4 887.53 885.01 29.71 o -5 7 4 420.49 425.69 30.41 o -4 7 4 281.02 262.41 22.38 o -3 7 4 281.67 268.73 19.71 o -2 7 4 433.36 431.06 19.86 o -1 7 4 866.66 860.72 25.07 o 0 7 4 2828.89 2723.85 80.82 o -7 8 4 1711.82 1574.53 44.80 o -6 8 4 1744.98 1823.22 33.17 o -5 8 4 503.12 514.52 38.74 o -4 8 4 3655.03 3484.17 49.63 o -3 8 4 516.00 539.87 23.56 o -2 8 4 1727.92 1802.93 33.49 o -1 8 4 1698.60 1645.27 32.30 o 0 8 4 331.28 273.39 29.63 o -8 9 4 148.84 140.08 28.68 o -7 9 4 253.71 221.06 26.82 o -6 9 4 273.43 246.88 31.73 o -5 9 4 743.67 650.51 38.95 o -4 9 4 734.54 715.20 28.08 o -3 9 4 264.71 222.66 24.01 o -2 9 4 245.91 195.75 23.16 o -1 9 4 150.78 133.56 30.50 o 0 9 4 194.71 180.88 30.69 o -9 10 4 58.64 82.09 30.13 o -8 10 4 458.06 496.32 50.74 o -7 10 4 91.69 38.01 34.30 o -6 10 4 161.08 149.59 33.91 o -5 10 4 25.25 45.81 26.15 o -4 10 4 156.97 160.75 24.01 o -3 10 4 84.30 39.75 23.65 o -2 10 4 445.21 475.85 33.92 o -1 10 4 56.14 74.78 31.27 o 0 10 4 1114.33 1014.81 49.98 o -10 11 4 482.77 493.83 42.41 o -9 11 4 143.45 186.58 43.01 o -8 11 4 134.47 144.35 44.78 o -7 11 4 1752.98 1802.93 111.53 o -6 11 4 115.20 126.88 37.66 o -5 11 4 116.95 128.71 37.52 o -4 11 4 1755.92 1834.24 49.93 o -3 11 4 134.30 133.53 43.84 o -2 11 4 150.76 187.59 46.42 o -1 11 4 470.39 525.91 50.19 o 0 11 4 21.78 -11.17 38.43 o -11 12 4 199.54 235.66 76.86 o -10 12 4 154.76 115.34 48.68 o -9 12 4 33.50 59.26 44.32 o -8 12 4 32.34 65.05 44.96 o -7 12 4 519.59 510.20 50.15 o -6 12 4 421.81 449.88 47.45 o -5 12 4 525.80 565.07 48.71 o -4 12 4 32.94 39.24 38.90 o -3 12 4 34.83 27.85 45.90 o -2 12 4 154.30 174.88 43.85 o -1 12 4 205.94 255.41 47.27 o -9 13 4 850.45 847.64 49.04 o -8 13 4 104.95 113.06 46.21 o -7 13 4 848.81 901.31 59.31 o -6 13 4 843.15 784.35 85.99 o -5 13 4 104.77 148.15 68.73 o -4 13 4 859.38 872.94 80.46 o 0 1 5 12376.84 12532.11 255.94 o -1 2 5 610.99 831.68 16.65 o 0 2 5 89.52 98.47 12.24 o -2 3 5 205.87 199.94 12.46 o -1 3 5 191.51 188.64 10.84 o 0 3 5 57.60 68.92 13.90 o -3 4 5 801.27 874.03 17.13 o -2 4 5 235.37 266.68 11.20 o -1 4 5 829.78 916.38 19.68 o 0 4 5 3820.82 3873.50 32.89 o -4 5 5 831.38 813.43 19.30 o -3 5 5 498.39 569.91 17.63 o -2 5 5 504.68 563.68 19.30 o -1 5 5 854.30 850.50 20.01 o 0 5 5 164.63 177.41 12.88 o -5 6 5 3144.16 3111.22 27.42 o -4 6 5 1566.13 1599.81 33.13 o -3 6 5 26.07 40.61 11.91 o -2 6 5 1522.17 1544.25 26.62 o -1 6 5 3162.18 3132.91 59.45 o 0 6 5 4773.12 4609.25 62.37 o -6 7 5 135.33 127.02 22.99 o -5 7 5 26.33 17.65 26.20 o -4 7 5 498.41 520.00 25.93 o -3 7 5 502.40 523.56 20.36 o -2 7 5 29.83 46.64 17.32 o -1 7 5 132.73 160.40 18.59 o 0 7 5 242.50 261.65 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