#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216998.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_2216998_Fobs loop_ _publ_author_name 'Shouwen, Jin' 'Wang, Daqi' 'Gao, Xinjun' 'Wen, Xianhong' 'Zhou, Jianzhong' _publ_section_title ; Poly[octaaquadi-\m-phosphato-trinickel(II)] ; _journal_coeditor_code CS2061 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m259 _journal_volume 64 _journal_year 2008 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.730 _cell_angle_gamma 90.000 _cell_length_a 9.9627 _cell_length_b 13.2250 _cell_length_c 4.6406 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file cs2061Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060802f in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.89 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 16882.88 17354.14 679.92 o 4 0 0 237.08 308.47 16.02 o 6 0 0 13233.90 14225.93 561.72 o 8 0 0 5177.57 5532.22 302.19 o 10 0 0 7824.01 8505.08 461.96 o 1 1 0 2653.99 3036.22 120.49 o 3 1 0 910.31 1021.52 30.63 o 5 1 0 3196.25 3261.84 93.41 o 7 1 0 351.21 377.86 18.06 o 9 1 0 3.20 6.13 8.86 o 11 1 0 589.33 681.80 40.31 o 0 2 0 22807.51 16854.76 951.62 o 2 2 0 92.12 106.78 8.35 o 4 2 0 1803.72 1608.99 54.28 o 6 2 0 9729.43 10102.19 282.79 o 8 2 0 73.42 73.39 11.99 o 10 2 0 889.70 877.53 45.96 o 1 3 0 5593.33 5593.56 301.07 o 3 3 0 9932.48 10030.46 396.16 o 5 3 0 3976.41 4337.36 123.72 o 7 3 0 7510.54 7886.20 253.20 o 9 3 0 1653.56 1766.40 80.13 o 11 3 0 58.13 87.48 16.82 o 0 4 0 22.89 28.23 10.50 o 2 4 0 3397.19 3579.41 104.75 o 4 4 0 1453.76 1474.47 33.68 o 6 4 0 163.72 154.44 11.09 o 8 4 0 1694.43 1743.27 63.26 o 10 4 0 4.11 4.96 9.35 o 1 5 0 4631.18 4265.84 125.99 o 3 5 0 16892.30 16531.55 468.99 o 5 5 0 19316.59 19652.74 548.06 o 7 5 0 14752.37 15153.53 533.65 o 9 5 0 921.10 1032.99 50.82 o 0 6 0 1.00 -3.55 4.80 o 2 6 0 918.36 810.19 29.02 o 4 6 0 162.09 173.86 23.65 o 6 6 0 435.92 400.52 20.53 o 8 6 0 743.53 732.38 35.53 o 10 6 0 132.92 118.82 26.18 o 1 7 0 2518.98 2516.11 200.08 o 3 7 0 429.11 430.39 26.36 o 5 7 0 173.68 186.33 13.56 o 7 7 0 1350.47 1303.41 50.80 o 9 7 0 458.65 466.41 25.64 o 0 8 0 34134.15 40249.36 1299.19 o 2 8 0 4561.29 4289.86 589.84 o 4 8 0 1221.27 1188.27 41.71 o 6 8 0 5446.65 5359.39 155.10 o 8 8 0 1270.78 1237.58 56.17 o 1 9 0 3277.48 3657.46 185.70 o 3 9 0 85.20 82.44 10.70 o 5 9 0 1627.37 1652.22 64.90 o 7 9 0 484.22 455.73 29.39 o 9 9 0 203.09 196.36 23.43 o 0 10 0 28676.17 34295.02 1901.18 o 2 10 0 2846.70 2612.76 271.60 o 4 10 0 728.37 713.89 35.24 o 6 10 0 6797.51 6675.12 280.09 o 8 10 0 1340.67 1191.34 65.71 o 1 11 0 8.48 17.41 11.11 o 3 11 0 1650.28 1539.18 249.02 o 5 11 0 260.06 268.09 30.29 o 7 11 0 117.23 120.34 24.09 o 0 12 0 1061.62 1354.15 107.73 o 2 12 0 513.29 569.18 27.29 o 4 12 0 2.38 -10.82 12.74 o 6 12 0 1270.82 1243.62 96.27 o 1 13 0 1145.54 1312.31 49.65 o 3 13 0 6739.20 7324.81 1405.89 o 5 13 0 4053.28 4193.47 934.25 o 0 14 0 36.98 24.60 23.70 o 2 14 0 1028.91 1165.86 83.37 o 4 14 0 574.26 583.71 136.47 o 1 15 0 1558.75 1901.67 102.84 o 3 15 0 1721.28 2366.79 182.65 o -10 0 1 6502.87 6712.10 366.85 o -8 0 1 6486.30 6618.10 265.98 o -6 0 1 3651.99 3544.62 170.14 o -4 0 1 37592.23 36780.93 1437.01 o -2 0 1 21806.46 22252.30 712.12 o 0 0 1 10467.60 10836.60 643.42 o 2 0 1 36078.08 38523.86 861.05 o 4 0 1 6145.93 6445.92 256.69 o 6 0 1 7590.27 7935.92 424.15 o 8 0 1 11604.33 12578.89 669.58 o 10 0 1 1107.09 1119.76 79.08 o -11 1 1 116.21 107.22 17.28 o -9 1 1 2.70 8.77 7.17 o -7 1 1 972.74 932.53 30.78 o -5 1 1 3662.69 4076.57 115.91 o -3 1 1 10836.50 10832.01 299.69 o -1 1 1 787.52 843.04 25.12 o 1 1 1 1620.80 1914.37 78.35 o 3 1 1 234.98 330.33 23.50 o 5 1 1 867.71 956.52 35.28 o 7 1 1 7823.69 8168.05 309.98 o 9 1 1 245.08 270.71 21.33 o -10 2 1 1271.12 1341.64 62.23 o -8 2 1 4362.31 4348.61 143.46 o -6 2 1 169.44 149.72 8.19 o -4 2 1 5112.28 5443.49 152.99 o -2 2 1 1815.58 1930.06 50.46 o 0 2 1 568.26 531.23 21.67 o 2 2 1 19605.07 19793.17 647.15 o 4 2 1 2287.62 2154.26 85.62 o 6 2 1 489.60 498.36 21.95 o 8 2 1 2283.88 2340.06 97.83 o 10 2 1 132.76 133.48 19.24 o -11 3 1 2766.93 2925.31 217.88 o -9 3 1 454.44 469.78 23.42 o -7 3 1 3371.52 3459.68 105.52 o -5 3 1 7199.10 7463.51 209.83 o -3 3 1 7799.95 8054.08 224.48 o -1 3 1 17623.64 15293.42 505.07 o 1 3 1 1465.35 1638.19 48.98 o 3 3 1 3854.36 3339.63 492.96 o 5 3 1 10341.44 9998.50 318.04 o 7 3 1 1001.06 1014.08 47.26 o 9 3 1 2876.13 2921.77 121.02 o -10 4 1 427.44 425.24 28.13 o -8 4 1 436.60 449.76 22.15 o -6 4 1 10642.37 10886.49 305.05 o -4 4 1 1334.93 1314.95 40.34 o -2 4 1 10711.84 10659.54 305.05 o 0 4 1 14793.22 16103.15 363.39 o 2 4 1 14888.02 15938.09 635.49 o 4 4 1 1546.79 1363.44 236.19 o 6 4 1 75.44 68.95 8.76 o 8 4 1 112.01 117.89 15.23 o 10 4 1 1079.55 1064.02 54.28 o -11 5 1 4433.10 4437.35 254.99 o -9 5 1 1473.29 1558.50 61.09 o -7 5 1 8936.26 9241.76 393.00 o -5 5 1 17660.63 18419.91 512.50 o -3 5 1 5265.07 4932.06 162.08 o -1 5 1 14919.22 14427.74 554.36 o 1 5 1 17158.40 18305.32 518.94 o 3 5 1 11991.99 12795.36 365.27 o 5 5 1 9391.76 8517.15 412.10 o 7 5 1 2291.11 2310.11 81.62 o 9 5 1 5306.49 5190.61 204.89 o -10 6 1 1.44 1.15 10.12 o -8 6 1 741.07 788.23 36.39 o -6 6 1 2955.29 3127.39 92.60 o -4 6 1 187.05 174.74 6.11 o -2 6 1 2854.42 3244.95 79.25 o 0 6 1 2544.41 2599.62 125.51 o 2 6 1 178.49 182.88 10.12 o 4 6 1 41.37 46.23 8.35 o 6 6 1 16.09 12.76 6.50 o 8 6 1 30.23 30.07 11.97 o -9 7 1 1.59 -0.25 10.07 o -7 7 1 447.62 471.61 23.73 o -5 7 1 884.78 882.41 23.69 o -3 7 1 35.67 48.27 10.87 o -1 7 1 3041.34 3179.56 85.71 o 1 7 1 151.51 143.72 10.26 o 3 7 1 216.19 229.46 12.57 o 5 7 1 2214.54 2029.15 75.16 o 7 7 1 30.67 25.57 7.71 o 9 7 1 457.35 438.51 30.17 o -10 8 1 2718.75 2892.42 342.29 o -8 8 1 5411.66 5485.50 496.65 o -6 8 1 807.11 858.66 48.10 o -4 8 1 8090.94 7854.67 370.58 o -2 8 1 7755.82 8226.60 330.27 o 0 8 1 3491.91 3061.23 132.36 o 2 8 1 12385.11 12560.76 360.22 o 4 8 1 3459.78 3588.43 125.79 o 6 8 1 2502.02 2322.83 72.84 o 8 8 1 3779.00 3667.51 127.78 o -9 9 1 34.15 44.44 15.48 o -7 9 1 454.63 422.45 63.01 o -5 9 1 2194.27 2105.24 101.75 o -3 9 1 8985.74 8260.23 336.95 o -1 9 1 127.65 120.55 13.12 o 1 9 1 451.16 368.45 20.05 o 3 9 1 13.16 17.73 8.50 o 5 9 1 5.64 7.50 8.35 o 7 9 1 7078.92 6673.54 193.17 o -8 10 1 3084.32 3102.92 262.20 o -6 10 1 1114.74 1080.97 61.09 o -4 10 1 9348.90 7961.25 316.68 o -2 10 1 4526.32 4178.19 466.96 o 0 10 1 2455.15 2369.25 102.79 o 2 10 1 12086.26 11602.68 611.80 o 4 10 1 2081.12 2147.44 160.89 o 6 10 1 2181.65 2240.65 86.04 o 8 10 1 4686.68 4359.24 151.51 o -7 11 1 327.86 315.60 35.03 o -5 11 1 1.12 7.90 13.03 o -3 11 1 60.09 45.64 12.67 o -1 11 1 2762.30 2939.11 182.13 o 1 11 1 568.29 539.76 39.71 o 3 11 1 0.82 7.00 9.17 o 5 11 1 2286.27 2484.71 147.68 o 7 11 1 275.56 263.89 22.72 o -6 12 1 473.88 415.47 39.92 o -4 12 1 983.81 875.98 73.36 o -2 12 1 114.00 135.97 18.45 o 0 12 1 542.47 614.39 35.82 o 2 12 1 412.81 348.31 80.34 o 4 12 1 148.63 138.61 27.34 o 6 12 1 4.13 -0.94 15.21 o -5 13 1 3897.69 3714.17 261.24 o -3 13 1 1580.88 1637.00 148.24 o -1 13 1 5784.04 6433.69 470.52 o 1 13 1 2605.25 2888.58 153.52 o 3 13 1 3073.18 3040.74 761.06 o 5 13 1 4884.64 6693.88 440.29 o -4 14 1 78.95 52.88 21.73 o -2 14 1 262.93 311.75 28.23 o 0 14 1 2228.30 2563.22 104.76 o 2 14 1 1129.90 1146.54 126.41 o 4 14 1 622.82 700.88 80.84 o -3 15 1 514.41 509.63 43.91 o -1 15 1 2491.58 2800.74 424.05 o 1 15 1 1438.68 1565.64 87.04 o -10 0 2 1370.57 1388.48 89.79 o -8 0 2 4937.07 4821.89 197.68 o -6 0 2 26966.76 26296.74 1028.21 o -4 0 2 24063.48 23526.44 921.53 o -2 0 2 3415.54 3254.16 108.39 o 0 0 2 82.72 35.39 8.95 o 2 0 2 19363.68 18031.58 704.99 o 4 0 2 36880.38 36632.77 1909.74 o 6 0 2 3751.90 3696.01 205.45 o 8 0 2 1867.83 1879.41 115.13 o -11 1 2 256.61 219.66 20.65 o -9 1 2 15.73 11.95 5.55 o -7 1 2 611.42 570.82 21.46 o -5 1 2 6.08 5.14 3.30 o -3 1 2 2199.01 2128.90 109.77 o -1 1 2 3073.44 3094.73 92.59 o 1 1 2 1630.84 1755.17 60.54 o 3 1 2 2100.08 2120.59 43.85 o 5 1 2 1099.87 1077.26 47.63 o 7 1 2 719.22 614.93 34.82 o 9 1 2 1112.54 1097.87 83.15 o -10 2 2 493.37 488.83 52.09 o -8 2 2 642.50 629.44 23.92 o -6 2 2 3206.28 3141.49 91.92 o -4 2 2 1081.78 1082.91 36.88 o -2 2 2 5318.42 4960.27 128.93 o 0 2 2 3609.19 3680.58 113.94 o 2 2 2 2259.88 2335.78 51.85 o 4 2 2 4086.25 4225.24 229.53 o 6 2 2 78.10 87.44 11.92 o 8 2 2 1077.37 1010.14 69.52 o -11 3 2 1860.81 1817.66 116.68 o -9 3 2 4240.42 4187.66 260.91 o -7 3 2 69.66 63.83 7.06 o -5 3 2 6180.19 6153.63 174.28 o -3 3 2 10949.38 10208.04 295.08 o -1 3 2 1979.79 1931.72 57.83 o 1 3 2 14416.37 15135.30 299.93 o 3 3 2 3071.54 2898.48 151.28 o 5 3 2 329.77 312.66 37.26 o 7 3 2 5545.82 5282.48 538.08 o 9 3 2 1138.99 1119.39 92.51 o -10 4 2 2193.24 2202.61 158.31 o -8 4 2 1269.92 1233.97 49.05 o -6 4 2 330.81 306.10 17.01 o -4 4 2 3144.57 3040.30 96.25 o -2 4 2 733.18 728.25 26.76 o 0 4 2 458.14 459.13 11.97 o 2 4 2 3895.60 4025.09 118.30 o 4 4 2 60.19 65.53 16.16 o 6 4 2 482.66 430.96 58.84 o 8 4 2 332.20 325.18 47.51 o -11 5 2 5591.31 5601.57 502.50 o -9 5 2 10067.68 10026.89 707.20 o -7 5 2 29.57 39.57 8.01 o -5 5 2 5038.74 4829.73 165.95 o -3 5 2 22727.06 22919.14 650.86 o -1 5 2 10112.45 10429.43 306.76 o 1 5 2 23431.30 25014.74 706.77 o 3 5 2 5035.53 4933.14 249.41 o 5 5 2 179.29 167.35 13.29 o 7 5 2 7998.85 7482.04 575.74 o -10 6 2 499.77 492.01 41.56 o -8 6 2 79.83 70.95 14.04 o -6 6 2 844.26 802.56 35.32 o -4 6 2 1956.03 1841.74 133.50 o -2 6 2 65.51 63.10 6.01 o 0 6 2 1242.17 1270.05 29.03 o 2 6 2 750.33 828.13 29.21 o 4 6 2 0.64 4.67 6.92 o 6 6 2 56.53 60.04 12.73 o 8 6 2 0.85 -0.52 9.22 o -9 7 2 950.68 1006.47 135.01 o -7 7 2 74.18 75.55 12.66 o -5 7 2 2832.49 2712.55 158.71 o -3 7 2 1459.48 1603.77 37.15 o -1 7 2 1518.79 1682.18 67.36 o 1 7 2 2737.03 2729.20 83.40 o 3 7 2 1149.23 1174.35 86.36 o 5 7 2 5.88 11.19 8.36 o 7 7 2 1305.71 1260.07 132.19 o -10 8 2 408.73 456.48 53.95 o -8 8 2 2253.21 2315.37 283.50 o -6 8 2 10683.57 11100.67 259.91 o -4 8 2 3947.60 3990.69 189.07 o -2 8 2 2917.35 2929.38 71.04 o 0 8 2 2005.48 1878.29 73.46 o 2 8 2 4412.94 4172.44 444.30 o 4 8 2 11169.95 11797.31 389.86 o 6 8 2 1766.45 1746.37 58.88 o -9 9 2 9.37 5.26 13.69 o -7 9 2 1125.05 1141.76 182.16 o -5 9 2 507.06 496.73 16.83 o -3 9 2 1512.09 1633.24 66.67 o -1 9 2 1746.47 1675.04 110.02 o 1 9 2 314.62 365.06 22.97 o 3 9 2 2106.90 2032.26 101.47 o 5 9 2 1903.59 1937.47 75.38 o 7 9 2 144.09 145.26 17.03 o -8 10 2 1750.95 1690.69 156.63 o -6 10 2 6537.48 6262.68 303.03 o -4 10 2 4357.69 4472.32 160.20 o -2 10 2 3629.14 3831.31 120.33 o 0 10 2 1172.78 1095.15 67.48 o 2 10 2 4519.77 4155.90 369.90 o 4 10 2 9881.67 10617.61 452.52 o 6 10 2 806.14 798.25 90.61 o -7 11 2 2.47 -2.24 14.86 o -5 11 2 737.76 670.97 36.58 o -3 11 2 98.14 137.89 16.32 o -1 11 2 109.33 84.50 17.32 o 1 11 2 1399.97 1109.81 65.22 o 3 11 2 15.23 15.39 16.31 o 5 11 2 1.97 4.56 15.71 o -6 12 2 45.43 129.28 93.61 o -4 12 2 75.12 61.46 18.17 o -2 12 2 421.67 373.49 53.12 o 0 12 2 17.14 7.34 10.95 o 2 12 2 65.42 46.87 18.66 o 4 12 2 206.47 208.48 50.74 o -5 13 2 1765.10 1564.99 109.70 o -1 13 2 3349.34 2973.76 248.81 o 1 13 2 7629.31 7061.49 413.52 o 3 13 2 885.24 850.71 109.53 o -4 14 2 968.32 1019.38 70.48 o -2 14 2 185.94 165.16 24.56 o 0 14 2 244.13 196.54 30.77 o 2 14 2 1068.69 965.68 133.69 o -10 0 3 4235.96 4549.26 287.40 o -8 0 3 7376.31 7300.27 446.83 o -6 0 3 7208.15 6324.24 520.87 o -4 0 3 7403.41 7097.05 286.59 o -2 0 3 5720.27 6020.44 252.64 o 0 0 3 12721.56 13374.63 551.07 o 2 0 3 7287.72 6664.22 266.68 o 4 0 3 6188.76 5891.92 317.52 o 6 0 3 7807.77 7045.24 380.79 o -11 1 3 286.76 273.94 35.11 o -9 1 3 2473.95 2389.70 111.99 o -7 1 3 71.08 85.80 10.63 o -5 1 3 36.88 24.36 10.51 o -3 1 3 2.53 2.76 4.40 o -1 1 3 113.91 111.30 7.99 o 1 1 3 3584.90 3665.02 124.62 o 3 1 3 185.23 147.97 6.58 o 5 1 3 5.95 14.13 7.72 o 7 1 3 3.21 0.28 8.26 o -10 2 3 1416.96 1477.71 59.93 o -8 2 3 444.68 411.59 22.70 o -6 2 3 1158.59 1032.45 43.04 o -4 2 3 3551.11 3302.65 104.95 o -2 2 3 1451.85 1400.70 46.03 o 0 2 3 3710.89 3790.36 111.54 o 2 2 3 327.40 306.11 11.03 o 4 2 3 294.80 287.81 18.42 o 6 2 3 4075.41 3765.91 251.47 o -11 3 3 498.72 474.54 64.02 o -9 3 3 1458.56 1480.56 59.53 o -7 3 3 6531.24 6343.42 275.64 o -5 3 3 107.61 91.32 13.21 o -3 3 3 3500.57 3371.90 120.03 o -1 3 3 9872.94 10222.90 349.64 o 1 3 3 963.85 970.10 36.75 o 3 3 3 4921.34 4823.34 503.15 o 5 3 3 2159.46 2051.49 219.62 o 7 3 3 315.52 319.69 23.47 o -10 4 3 175.26 234.74 24.36 o -8 4 3 190.99 176.60 15.12 o -6 4 3 289.84 252.13 21.49 o -4 4 3 2838.70 2624.14 83.66 o -2 4 3 7904.82 7818.99 270.53 o 0 4 3 1570.89 1606.18 86.29 o 2 4 3 429.84 383.28 19.87 o 4 4 3 3372.41 3243.79 381.15 o 6 4 3 333.03 318.57 27.99 o -9 5 3 3005.89 2979.61 122.24 o -7 5 3 7307.86 6985.77 250.06 o -5 5 3 557.94 590.38 32.29 o -3 5 3 12210.30 11638.33 337.27 o -1 5 3 18001.21 17703.82 600.12 o 1 5 3 666.12 631.18 18.57 o 3 5 3 6586.27 6345.69 458.44 o 5 5 3 6238.10 6415.26 219.99 o 7 5 3 1329.05 1329.38 118.26 o -10 6 3 280.28 263.18 31.28 o -8 6 3 337.60 327.35 23.41 o -6 6 3 28.37 19.10 8.37 o -4 6 3 68.30 73.38 11.02 o -2 6 3 1786.97 1602.51 63.45 o 0 6 3 1185.36 1093.01 38.41 o 2 6 3 98.32 73.03 13.99 o 4 6 3 1376.86 1173.65 233.63 o 6 6 3 345.95 338.24 27.61 o -9 7 3 47.25 39.22 14.46 o -7 7 3 2316.30 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