#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:07:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181142 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/21/2222173.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_2222173_Fobs loop_ _publ_author_name 'Zheng, Juan' 'Zhang, Aiyun' _publ_section_title ; Lithium diaquanickel(II) catena-borodiphosphate(V) monohydrate ; _journal_coeditor_code WM2227 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i42 _journal_volume 65 _journal_year 2009 _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 9.3359 _cell_length_b 9.3359 _cell_length_c 15.7497 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.8384 _cod_data_source_file wm2227Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m in P6(5)22' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.94 _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 4025.19 3689.03 75.17 o -1 2 0 3692.71 4117.83 88.37 o 0 2 0 1471.99 1238.12 27.63 o -1 3 0 5144.68 4686.00 52.18 o 0 3 0 35712.65 35854.21 480.37 o -2 4 0 0.70 36.14 7.70 o -1 4 0 1703.14 1908.00 27.75 o 0 4 0 1357.25 1372.35 31.91 o -2 5 0 7640.30 7057.27 67.54 o -1 5 0 315.15 421.40 14.16 o 0 5 0 9432.56 9370.51 145.62 o -3 6 0 25008.23 25354.18 314.34 o -2 6 0 2303.75 2170.90 37.54 o -1 6 0 4821.01 4632.09 66.14 o 0 6 0 235.24 276.47 24.38 o -3 7 0 29.98 35.95 11.76 o -2 7 0 1357.00 1375.93 37.01 o -1 7 0 2920.80 2966.85 56.56 o 0 7 0 8.84 40.68 19.22 o -4 8 0 48.06 53.19 27.16 o -3 8 0 170.22 140.87 20.87 o -2 8 0 4.61 15.59 12.64 o -1 8 0 757.97 721.94 35.29 o 0 8 0 1217.36 1071.42 66.89 o -4 9 0 5.41 8.24 18.59 o -3 9 0 1871.99 1936.25 86.95 o -2 9 0 4413.29 4222.89 97.23 o -1 9 0 836.06 855.91 42.84 o 0 9 0 486.22 480.69 49.80 o -5 10 0 847.31 1004.20 90.86 o -4 10 0 2235.68 2148.14 88.19 o -3 10 0 1694.58 1785.53 81.83 o -2 10 0 418.48 397.44 37.40 o -1 10 0 40.12 61.62 23.74 o -5 11 0 246.63 188.58 34.92 o -4 11 0 60.02 49.73 25.91 o 0 1 1 4728.07 4885.74 69.64 o -1 2 1 5922.47 5514.28 64.30 o 0 2 1 13101.58 13125.86 135.24 o -2 3 1 12888.39 13269.39 136.32 o -1 3 1 13520.44 13921.08 131.52 o 0 3 1 43.21 77.04 6.33 o -3 4 1 5212.92 5646.57 64.89 o -2 4 1 148.41 109.13 7.38 o -1 4 1 5250.28 5448.61 63.86 o 0 4 1 14812.91 15075.74 150.46 o -4 5 1 3850.30 3758.11 50.09 o -3 5 1 4823.16 5236.01 63.20 o -2 5 1 4823.37 5157.55 56.93 o -1 5 1 4411.77 4288.98 56.21 o 0 5 1 5970.35 5810.12 69.95 o -5 6 1 8993.23 9015.91 107.29 o -4 6 1 935.98 959.59 25.92 o -3 6 1 205.46 200.76 12.89 o -2 6 1 908.87 955.01 26.29 o -1 6 1 9238.15 9169.17 112.35 o 0 6 1 8851.64 8816.90 107.87 o -6 7 1 1296.02 1421.15 47.98 o -5 7 1 1275.97 1244.14 40.95 o -4 7 1 2302.05 2224.33 46.84 o -3 7 1 2275.25 2116.48 45.29 o -2 7 1 1447.49 1466.98 35.70 o -1 7 1 1618.56 1684.25 39.70 o 0 7 1 31.87 -1.93 11.50 o -7 8 1 390.75 358.79 26.64 o -6 8 1 878.96 930.69 42.22 o -5 8 1 3265.73 3161.68 79.54 o -4 8 1 1206.86 1250.25 53.50 o -3 8 1 2940.45 2930.12 72.34 o -2 8 1 1040.08 1045.66 40.74 o -1 8 1 503.54 465.92 29.03 o 0 8 1 368.87 402.22 28.59 o -8 9 1 828.18 917.73 44.03 o -7 9 1 4557.65 4516.39 100.03 o -6 9 1 1051.78 1046.22 46.27 o -5 9 1 1511.31 1422.33 62.40 o -4 9 1 1773.77 1665.54 72.86 o -3 9 1 1064.69 1057.82 60.59 o -2 9 1 4188.20 4321.20 92.14 o -1 9 1 831.66 970.13 45.07 o 0 9 1 302.44 331.65 30.86 o -9 10 1 428.83 458.68 41.01 o -8 10 1 2018.67 2005.09 67.87 o -7 10 1 740.62 732.49 51.39 o -6 10 1 378.61 417.28 43.69 o -5 10 1 7.69 19.27 21.56 o -4 10 1 463.82 483.17 46.35 o -3 10 1 782.53 869.31 61.03 o -2 10 1 1845.38 1826.22 76.07 o -1 10 1 454.65 549.14 45.68 o -6 11 1 466.22 535.36 51.67 o -5 11 1 496.26 509.46 50.47 o 0 1 2 9420.36 9776.65 117.87 o -1 2 2 1944.57 2055.51 32.23 o 0 2 2 6991.33 7153.97 75.98 o -2 3 2 3802.06 3746.22 42.65 o -1 3 2 3249.84 3215.00 43.75 o 0 3 2 2776.24 3246.75 42.88 o -3 4 2 503.91 641.22 17.19 o -2 4 2 10658.70 10820.62 110.96 o -1 4 2 529.19 718.31 23.68 o 0 4 2 15.46 11.51 6.22 o -4 5 2 7660.41 7720.66 93.29 o -3 5 2 11147.46 11099.61 116.20 o -2 5 2 11104.93 10948.34 111.58 o -1 5 2 8017.87 8098.80 90.21 o 0 5 2 2385.97 2424.66 40.06 o -5 6 2 214.46 240.88 18.34 o -4 6 2 2806.61 2762.36 42.83 o -3 6 2 162.78 201.70 13.61 o -2 6 2 3197.36 3114.44 50.49 o -1 6 2 247.80 270.94 17.64 o 0 6 2 1994.88 2043.46 50.48 o -6 7 2 3815.26 3749.78 66.14 o -5 7 2 829.27 923.15 35.45 o -4 7 2 258.47 278.61 22.36 o -3 7 2 255.88 287.06 22.46 o -2 7 2 1092.39 1120.65 33.69 o -1 7 2 3372.80 3200.28 59.80 o 0 7 2 905.75 987.71 33.66 o -7 8 2 6008.52 6005.60 98.54 o -6 8 2 3948.40 3956.77 77.24 o -5 8 2 2263.69 2035.83 56.76 o -4 8 2 2513.70 2486.78 78.36 o -3 8 2 2175.79 1940.40 59.07 o -2 8 2 3659.95 3696.94 73.14 o -1 8 2 6003.75 6000.02 98.10 o 0 8 2 568.10 591.52 33.60 o -8 9 2 1517.48 1440.02 53.71 o -7 9 2 316.87 278.04 27.99 o -6 9 2 82.38 69.58 20.47 o -5 9 2 1916.73 1783.47 68.56 o -4 9 2 1720.48 1734.02 67.33 o -3 9 2 76.26 119.71 26.70 o -2 9 2 257.37 240.13 30.82 o -1 9 2 1611.34 1581.63 58.41 o 0 9 2 1031.60 1100.66 50.17 o -9 10 2 371.83 434.77 40.70 o -8 10 2 279.18 229.80 38.15 o -7 10 2 74.08 76.51 24.47 o -6 10 2 63.25 49.12 21.71 o -5 10 2 266.42 297.80 38.30 o -4 10 2 52.49 6.32 20.72 o -3 10 2 83.37 77.43 29.37 o -2 10 2 195.63 202.97 34.99 o -1 10 2 373.34 424.73 47.79 o -6 11 2 1580.74 1555.16 81.71 o -5 11 2 1318.14 1410.15 79.56 o 0 1 3 92.04 149.33 9.10 o -1 2 3 269.16 302.15 11.15 o 0 2 3 15922.75 15140.36 150.47 o -2 3 3 4926.12 4893.18 58.59 o -1 3 3 4799.29 4842.15 55.50 o 0 3 3 8997.45 8280.54 91.48 o -3 4 3 287.19 371.67 16.24 o -2 4 3 3963.07 4405.87 51.46 o -1 4 3 264.78 340.49 14.55 o 0 4 3 3671.02 3956.32 58.51 o -4 5 3 4005.73 4101.86 57.85 o -3 5 3 1797.39 1813.73 36.46 o -2 5 3 1452.84 1503.24 27.52 o -1 5 3 3986.45 4186.53 58.32 o 0 5 3 2089.68 1961.78 38.71 o -5 6 3 2168.73 2073.38 44.92 o -4 6 3 2259.69 2230.71 40.77 o -3 6 3 0.09 5.94 8.70 o -2 6 3 2177.08 2106.38 39.91 o -1 6 3 2143.22 2118.02 42.22 o 0 6 3 5183.97 5256.03 81.44 o -6 7 3 1939.15 1978.43 48.50 o -5 7 3 6651.82 6530.94 106.38 o -4 7 3 1893.33 1825.85 63.72 o -3 7 3 1934.59 1982.86 49.93 o -2 7 3 6625.50 6550.49 99.19 o -1 7 3 1967.26 2072.53 47.74 o 0 7 3 3194.55 3220.78 61.07 o -7 8 3 541.60 542.00 31.03 o -6 8 3 1933.45 1927.20 56.75 o -5 8 3 979.73 1097.51 46.00 o -4 8 3 754.75 786.22 43.56 o -3 8 3 969.30 990.91 49.49 o -2 8 3 1818.75 1850.75 51.42 o -1 8 3 543.54 562.99 30.88 o 0 8 3 63.60 92.26 18.29 o -8 9 3 3021.07 3171.58 75.14 o -7 9 3 175.79 171.12 24.35 o -6 9 3 3130.40 3045.19 93.49 o -5 9 3 3573.32 3425.41 91.64 o -4 9 3 3524.93 3370.18 117.02 o -3 9 3 3304.24 3259.83 88.33 o -2 9 3 189.33 204.48 29.86 o -1 9 3 3180.03 3171.35 116.79 o 0 9 3 8.47 -4.97 16.58 o -8 10 3 355.48 382.56 34.90 o -7 10 3 380.09 361.41 35.38 o -6 10 3 120.76 140.27 27.38 o -5 10 3 21.90 9.83 19.07 o -4 10 3 116.24 120.78 28.57 o -3 10 3 430.06 383.21 42.75 o -2 10 3 365.60 363.90 42.99 o 0 1 4 7277.89 7331.72 91.07 o -1 2 4 1621.20 1424.80 25.20 o 0 2 4 10107.09 9965.53 109.89 o -2 3 4 1130.34 1312.15 26.89 o -1 3 4 1437.08 1599.34 26.12 o 0 3 4 477.95 560.14 17.26 o -3 4 4 1572.17 1592.17 30.46 o -2 4 4 273.65 488.45 14.59 o -1 4 4 1481.12 1512.61 27.22 o 0 4 4 57.71 93.35 9.34 o -4 5 4 2125.48 2070.02 42.92 o -3 5 4 8215.13 8412.38 92.92 o -2 5 4 7870.87 8187.53 89.28 o -1 5 4 1965.98 1881.55 34.41 o 0 5 4 39.35 37.51 11.22 o -5 6 4 517.75 504.87 24.17 o -4 6 4 3889.20 3940.34 69.56 o -3 6 4 188.18 240.64 16.99 o -2 6 4 3552.93 3678.29 57.73 o -1 6 4 495.85 510.93 23.16 o 0 6 4 550.59 521.96 26.61 o -6 7 4 1542.70 1624.46 50.82 o -5 7 4 1273.99 1239.80 42.65 o -4 7 4 1855.04 1768.44 52.30 o -3 7 4 1802.09 1796.16 48.77 o -2 7 4 1059.87 1022.91 34.36 o -1 7 4 1653.05 1761.57 50.58 o 0 7 4 3375.58 3317.21 79.11 o -7 8 4 3669.35 3632.65 71.29 o -6 8 4 2802.41 2796.87 67.58 o -5 8 4 372.72 329.87 28.61 o -4 8 4 6387.69 5948.08 120.06 o -3 8 4 469.07 471.65 39.76 o -2 8 4 2926.31 2890.73 84.38 o -1 8 4 3493.52 3400.58 66.19 o 0 8 4 121.23 145.24 21.34 o -8 9 4 1034.40 1060.13 47.55 o -7 9 4 184.06 195.86 26.80 o -6 9 4 224.25 215.02 28.59 o -5 9 4 1476.51 1496.09 75.77 o -4 9 4 1578.60 1845.94 91.17 o -3 9 4 216.46 267.49 31.33 o -2 9 4 232.19 215.30 29.24 o -1 9 4 1011.91 996.19 57.16 o 0 9 4 234.10 237.90 30.69 o -8 10 4 894.78 987.34 59.68 o -7 10 4 283.23 277.92 32.30 o -6 10 4 43.94 48.61 21.90 o -5 10 4 725.50 787.76 53.38 o -4 10 4 71.40 83.64 28.46 o -3 10 4 298.07 296.74 39.43 o -2 10 4 1047.46 1212.54 72.17 o 0 1 5 8221.55 9471.88 131.14 o -1 2 5 312.64 322.10 14.40 o 0 2 5 3594.59 3108.04 48.15 o -2 3 5 1049.75 994.09 23.64 o -1 3 5 935.76 901.03 20.56 o 0 3 5 52.13 75.10 10.22 o -3 4 5 4035.12 3891.61 57.98 o -2 4 5 2202.41 2291.86 34.15 o -1 4 5 4198.87 4166.07 55.60 o 0 4 5 7472.01 7500.99 94.29 o -4 5 5 3086.13 3139.69 57.34 o -3 5 5 1013.26 988.76 26.13 o -2 5 5 1033.39 1100.78 25.75 o -1 5 5 3155.70 3185.66 51.56 o 0 5 5 285.01 294.98 19.31 o -5 6 5 6705.15 6422.17 96.89 o -4 6 5 2194.09 2128.41 47.11 o -3 6 5 0.55 9.80 10.40 o -2 6 5 2131.92 2054.38 42.10 o -1 6 5 6536.97 6419.91 84.35 o 0 6 5 4767.19 4592.08 76.09 o -6 7 5 153.98 148.55 19.89 o -5 7 5 905.04 955.33 39.38 o -4 7 5 239.44 266.97 24.93 o -3 7 5 250.77 307.96 24.34 o -2 7 5 896.99 943.49 36.94 o -1 7 5 148.93 127.97 21.00 o 0 7 5 1146.30 1181.45 47.77 o -7 8 5 1839.87 1901.57 61.31 o -6 8 5 542.74 550.19 38.71 o -5 8 5 1683.96 1604.92 61.92 o -4 8 5 258.83 340.10 31.63 o -3 8 5 1999.57 2059.65 74.22 o -2 8 5 593.22 560.84 37.41 o -1 8 5 1913.30 1948.76 58.94 o 0 8 5 98.28 80.31 18.57 o -8 9 5 1008.98 1074.69 59.08 o -7 9 5 2156.19 2150.96 75.44 o -6 9 5 386.61 396.01 36.74 o -5 9 5 1399.29 1306.03 59.76 o -4 9 5 1348.03 1297.81 65.28 o -3 9 5 391.11 347.29 35.81 o -2 9 5 2315.80 2318.08 67.76 o -1 9 5 1018.47 1130.04 60.99 o 0 9 5 235.39 220.39 40.25 o -8 10 5 2018.62 2091.26 80.89 o -7 10 5 1117.01 1188.45 68.27 o -6 10 5 458.56 449.33 45.34 o -5 10 5 64.72 48.85 22.00 o -4 10 5 517.85 469.68 39.47 o -3 10 5 1076.26 1019.18 60.84 o -2 10 5 1935.35 1985.08 89.54 o 0 0 6 118297.39 93601.79 2966.24 o 0 1 6 130.31 149.79 11.69 o -1 2 6 734.19 606.34 19.81 o 0 2 6 372.15 492.25 19.37 o -2 3 6 240.97 352.90 16.86 o -1 3 6 278.99 371.16 16.98 o 0 3 6 10143.65 9335.41 111.13 o -3 4 6 2782.16 2901.78 48.14 o -2 4 6 975.58 848.94 21.55 o -1 4 6 2663.39 2701.55 44.21 o 0 4 6 990.66 1005.52 27.20 o -4 5 6 908.83 908.93 33.88 o -3 5 6 2988.03 3019.41 51.41 o -2 5 6 2805.73 2878.01 45.50 o -1 5 6 901.77 903.62 25.98 o 0 5 6 1677.56 1672.70 43.16 o -5 6 6 6707.16 6615.31 98.51 o -4 6 6 2275.11 2288.81 50.21 o -3 6 6 8879.30 8309.11 116.64 o -2 6 6 2140.87 2140.35 57.24 o -1 6 6 6209.38 6202.44 94.02 o 0 6 6 165.92 176.71 17.99 o -6 7 6 1523.55 1510.17 49.89 o -5 7 6 1811.98 1792.42 59.92 o -4 7 6 14.05 38.93 14.06 o -3 7 6 22.61 44.41 15.00 o -2 7 6 1775.09 1691.06 51.29 o -1 7 6 1540.87 1550.78 50.70 o 0 7 6 151.19 128.80 20.50 o -7 8 6 675.05 602.78 36.94 o -6 8 6 552.14 539.22 36.88 o -5 8 6 1171.41 1165.58 58.06 o -4 8 6 87.63 132.74 23.24 o -3 8 6 947.97 910.53 49.55 o -2 8 6 572.95 550.80 37.08 o -1 8 6 704.68 642.52 40.78 o 0 8 6 684.00 746.21 45.05 o -8 9 6 344.00 410.60 33.97 o -7 9 6 3913.44 4012.33 100.93 o -6 9 6 1060.74 1017.23 54.95 o -5 9 6 398.18 390.47 36.26 o -4 9 6 415.13 382.44 40.89 o -3 9 6 1147.48 1094.19 63.05 o -2 9 6 3800.19 3903.59 102.77 o -1 9 6 359.42 448.39 44.52 o 0 9 6 1114.32 1058.12 74.01 o -7 10 6 616.83 637.70 76.22 o -6 10 6 1823.35 1756.58 80.42 o -5 10 6 877.18 963.85 63.22 o -4 10 6 1843.59 1914.56 84.27 o -3 10 6 588.88 572.70 47.08 o 0 1 7 5056.32 5570.44 79.35 o -1 2 7 19355.34 19539.43 217.24 o 0 2 7 5139.79 4885.89 66.58 o -2 3 7 2788.41 2815.68 48.49 o -1 3 7 3058.58 3048.95 49.49 o 0 3 7 1014.96 1064.47 30.25 o -3 4 7 2120.23 1995.74 40.80 o -2 4 7 1396.91 1489.95 43.31 o -1 4 7 2324.09 2248.64 40.24 o 0 4 7 1783.40 1779.44 36.73 o -4 5 7 2884.23 2797.29 56.90 o -3 5 7 2653.64 2694.22 54.58 o -2 5 7 2709.70 2792.42 51.79 o -1 5 7 3252.05 3210.13 55.60 o 0 5 7 3860.91 3839.96 65.92 o -5 6 7 4107.83 4048.88 74.26 o -4 6 7 1095.41 1110.11 48.86 o -3 6 7 498.91 490.45 26.96 o -2 6 7 1066.74 1047.73 40.52 o -1 6 7 4111.40 4252.40 75.28 o 0 6 7 82.13 86.11 15.20 o -6 7 7 190.85 174.85 20.64 o -5 7 7 2030.69 1941.90 58.96 o -4 7 7 112.22 86.15 17.04 o -3 7 7 98.28 75.81 17.59 o -2 7 7 2167.92 2130.44 57.63 o -1 7 7 308.26 251.07 29.12 o 0 7 7 240.92 221.42 24.83 o -7 8 7 757.65 791.58 42.43 o -6 8 7 989.94 1044.14 49.24 o -5 8 7 2384.10 2397.97 72.96 o -4 8 7 4965.12 4979.22 111.70 o -3 8 7 2107.07 2154.14 67.12 o -2 8 7 1186.57 1157.96 52.12 o -1 8 7 906.55 889.67 51.35 o 0 8 7 683.09 620.59 49.13 o -8 9 7 173.90 187.30 30.25 o -7 9 7 2251.88 2467.94 75.31 o -6 9 7 485.53 477.01 45.56 o -5 9 7 433.45 505.37 41.40 o -4 9 7 595.04 695.25 52.39 o -3 9 7 482.13 463.92 55.88 o -2 9 7 1999.20 2165.61 86.81 o -1 9 7 174.77 254.78 37.40 o -7 10 7 477.50 455.52 43.95 o -6 10 7 536.68 482.37 45.95 o -5 10 7 565.73 564.30 51.20 o -4 10 7 504.36 467.23 47.36 o -3 10 7 615.33 631.76 54.31 o 0 1 8 11478.98 11431.77 144.70 o -1 2 8 108.11 133.18 13.43 o 0 2 8 3237.41 3461.31 59.02 o -2 3 8 3601.72 3312.15 58.38 o -1 3 8 3381.38 3182.69 55.86 o 0 3 8 452.69 461.87 24.40 o -3 4 8 3390.22 3512.41 62.12 o -2 4 8 10058.62 9553.58 132.68 o -1 4 8 3278.46 3359.37 57.55 o 0 4 8 244.87 297.04 18.44 o -4 5 8 2044.80 2024.59 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