#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/55/2015529.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_2015529_Fobs loop_ _publ_author_name 'Guo, Ming-Lin' 'Cao, Hong-Xia' _publ_section_title ; Poly[tetra-\m-aqua-hexaaquadi-\m~3~-malonato-dinitratodibarium(II)nickel(II)] ; _journal_coeditor_code AV3027 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m431 _journal_page_last m433 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 110.428 _cell_angle_beta 104.240 _cell_angle_gamma 95.622 _cell_length_a 7.1193 _cell_length_b 9.3307 _cell_length_c 9.8866 _exptl_crystal_F_000 406.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file av3027Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51007b in P1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.99 _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 0 471.70 496.09 11.55 o 2 0 0 3929.61 4056.69 83.92 o 3 0 0 1379.18 1396.98 41.93 o 4 0 0 1193.08 1222.62 23.74 o 5 0 0 896.60 939.84 30.57 o 6 0 0 117.81 117.98 9.51 o 7 0 0 2863.93 2816.88 81.05 o 8 0 0 108.25 107.78 22.12 o -8 1 0 1017.57 1018.45 44.28 o -7 1 0 1246.92 1240.41 46.06 o -6 1 0 713.64 718.59 20.30 o -5 1 0 409.44 476.02 26.69 o -4 1 0 5754.10 6084.38 89.47 o -3 1 0 1062.53 1207.72 21.73 o -2 1 0 896.24 931.34 16.34 o -1 1 0 4976.44 4758.24 93.24 o 1 1 0 4546.93 4801.08 94.04 o 2 1 0 8543.66 8640.80 166.44 o 3 1 0 8746.66 8966.70 299.33 o 4 1 0 533.84 514.94 13.93 o 5 1 0 289.15 287.63 11.40 o 6 1 0 2526.63 2540.52 63.18 o 7 1 0 1074.61 1140.55 46.43 o -8 2 0 1530.26 1536.32 55.19 o -7 2 0 734.91 754.70 34.58 o -6 2 0 251.61 241.54 18.83 o -5 2 0 5528.41 5888.37 89.26 o -4 2 0 2183.93 2300.71 38.83 o -3 2 0 5827.82 6098.45 87.78 o -2 2 0 839.63 791.91 17.21 o -1 2 0 5827.55 5600.70 183.92 o 0 2 0 1232.88 1144.39 20.05 o 1 2 0 1218.69 1330.80 31.57 o 2 2 0 15090.58 14485.29 277.24 o 3 2 0 1269.15 1242.76 31.36 o 4 2 0 1153.60 1086.93 23.46 o 5 2 0 192.59 187.91 10.27 o 6 2 0 2363.31 2362.78 45.33 o 7 2 0 132.57 125.86 21.09 o -8 3 0 49.56 52.70 17.10 o -7 3 0 1381.66 1412.45 48.37 o -6 3 0 1115.14 1111.17 38.64 o -5 3 0 7380.72 7298.06 108.13 o -4 3 0 1072.59 1038.44 21.70 o -3 3 0 515.12 493.23 12.49 o -2 3 0 5566.93 5325.68 77.64 o -1 3 0 412.15 397.08 12.50 o 0 3 0 4269.25 4175.60 63.11 o 1 3 0 8560.96 8590.38 171.03 o 2 3 0 7909.55 8090.84 161.15 o 3 3 0 1787.61 1771.42 43.67 o 4 3 0 782.55 744.00 24.93 o 5 3 0 3169.31 3176.82 71.38 o 6 3 0 27.09 25.86 8.73 o 7 3 0 500.18 471.44 31.00 o -8 4 0 768.22 745.46 35.90 o -7 4 0 121.35 81.69 15.68 o -6 4 0 3320.63 3332.44 83.50 o -5 4 0 295.93 305.35 12.50 o -4 4 0 1245.62 1164.53 24.39 o -3 4 0 1867.88 1816.01 56.96 o -2 4 0 3775.42 3627.36 56.87 o -1 4 0 6503.76 6481.26 95.30 o 0 4 0 0.64 14.59 12.55 o 1 4 0 8671.11 8409.15 171.44 o 2 4 0 347.90 350.01 16.07 o 3 4 0 1796.47 1736.50 45.70 o 4 4 0 1051.78 1013.39 32.55 o 5 4 0 1157.47 1147.22 28.53 o 6 4 0 306.25 306.86 15.81 o -7 5 0 1093.04 1080.93 41.61 o -6 5 0 1337.29 1285.13 43.05 o -5 5 0 2673.84 2608.86 125.89 o -4 5 0 516.65 541.74 16.62 o -3 5 0 4310.03 4228.76 67.48 o -2 5 0 9.42 16.00 6.03 o -1 5 0 1042.62 980.45 24.29 o 0 5 0 5371.59 5275.18 128.25 o 1 5 0 4032.19 3817.49 89.11 o 2 5 0 1938.70 1927.87 51.31 o 3 5 0 175.33 160.46 13.33 o 4 5 0 2778.97 2635.81 67.45 o 5 5 0 2.42 8.06 11.16 o 6 5 0 229.05 212.96 22.78 o -7 6 0 2314.07 2206.73 66.97 o -6 6 0 3.77 -7.21 11.64 o -5 6 0 339.19 352.04 15.31 o -4 6 0 3917.70 3798.15 64.54 o -3 6 0 1639.31 1650.51 34.13 o -2 6 0 1819.23 1694.10 34.62 o -1 6 0 829.49 810.43 21.83 o 0 6 0 1899.46 1945.42 55.10 o 1 6 0 942.86 985.11 36.45 o 2 6 0 1148.38 1041.83 36.34 o 3 6 0 2309.66 2156.19 59.92 o 4 6 0 864.85 826.76 33.64 o 5 6 0 563.36 525.95 28.12 o -6 7 0 1124.42 1167.07 44.26 o -5 7 0 439.01 439.99 18.54 o -4 7 0 2336.38 2309.23 45.98 o -3 7 0 841.67 870.07 24.29 o -2 7 0 122.16 79.73 13.83 o -1 7 0 3746.88 3689.12 64.73 o 0 7 0 116.91 146.88 18.35 o 1 7 0 1060.31 1075.79 41.09 o 2 7 0 899.26 855.41 34.95 o 3 7 0 1991.81 1894.84 58.36 o 4 7 0 92.75 92.31 18.37 o -5 8 0 3345.68 3185.54 88.86 o -4 8 0 23.81 28.45 14.12 o -3 8 0 1144.34 1164.04 44.11 o -2 8 0 941.70 922.61 26.89 o -1 8 0 3329.43 3239.23 60.67 o 0 8 0 897.25 861.00 37.73 o 1 8 0 8.83 -4.82 14.33 o 2 8 0 1600.77 1717.24 57.68 o 3 8 0 5.58 -11.87 13.99 o -5 9 0 658.25 621.08 37.89 o -4 9 0 654.60 658.06 36.79 o -3 9 0 0.15 -1.35 16.39 o -2 9 0 2157.91 2221.46 48.63 o -1 9 0 44.95 57.09 17.60 o 0 9 0 286.75 303.21 25.29 o 1 9 0 377.65 430.40 30.24 o 2 9 0 562.06 635.51 36.98 o -3 10 0 1137.79 1184.49 50.88 o -2 10 0 138.71 154.41 25.40 o -1 10 0 395.09 414.47 31.04 o 0 10 0 224.19 243.69 29.35 o -1 -10 1 456.82 558.13 33.26 o 0 -10 1 165.45 181.46 26.00 o 1 -10 1 1487.44 1575.49 57.77 o 2 -10 1 115.28 93.97 15.88 o 3 -10 1 538.96 522.53 23.41 o 4 -10 1 1199.09 1200.67 50.17 o -3 -9 1 1104.12 1223.63 49.35 o -2 -9 1 251.05 284.68 24.24 o -1 -9 1 57.30 66.19 15.84 o 0 -9 1 2865.79 2889.69 82.35 o 1 -9 1 63.60 107.90 13.84 o 2 -9 1 1456.72 1490.01 37.02 o 3 -9 1 162.16 149.45 15.40 o 4 -9 1 1815.92 1834.38 42.76 o 5 -9 1 38.53 41.86 18.21 o -4 -8 1 1029.62 947.26 40.83 o -3 -8 1 32.41 20.61 13.12 o -2 -8 1 358.73 360.58 24.04 o -1 -8 1 579.17 581.57 30.59 o 0 -8 1 2082.91 2075.19 62.52 o 1 -8 1 1451.14 1418.82 34.23 o 2 -8 1 257.36 247.00 14.59 o 3 -8 1 4617.93 4534.44 77.89 o 4 -8 1 166.57 190.59 14.48 o 5 -8 1 386.71 346.38 25.02 o 6 -8 1 625.13 715.35 36.64 o -5 -7 1 585.45 537.31 29.72 o -4 -7 1 722.16 685.79 31.54 o -3 -7 1 464.42 417.55 23.49 o -2 -7 1 16.20 9.61 9.95 o -1 -7 1 4297.89 4178.81 101.23 o 0 -7 1 11.51 4.47 8.31 o 1 -7 1 477.58 443.62 16.68 o 2 -7 1 2006.64 1987.84 40.17 o 3 -7 1 2364.44 2388.60 69.53 o 4 -7 1 1536.52 1480.86 33.99 o 5 -7 1 75.20 64.78 11.03 o 6 -7 1 2335.67 2449.48 72.29 o 7 -7 1 10.88 4.61 17.14 o -5 -6 1 1175.96 1155.59 41.63 o -4 -6 1 278.96 239.08 17.85 o -3 -6 1 661.22 643.61 27.16 o -2 -6 1 3886.70 3668.89 86.74 o -1 -6 1 1938.48 1760.35 50.72 o 0 -6 1 769.30 734.75 20.59 o 1 -6 1 19.53 14.53 6.05 o 2 -6 1 4780.52 4637.57 89.84 o 3 -6 1 839.57 775.53 21.00 o 4 -6 1 696.06 721.73 20.97 o 5 -6 1 2565.10 2536.50 48.14 o 6 -6 1 1175.11 1187.41 43.80 o 7 -6 1 528.34 506.11 30.18 o -6 -5 1 1551.13 1517.52 37.20 o -5 -5 1 430.52 433.27 22.94 o -4 -5 1 2515.85 2412.96 62.22 o -3 -5 1 607.35 576.62 23.17 o -2 -5 1 5990.46 6126.06 129.56 o -1 -5 1 1126.45 1121.97 34.72 o 0 -5 1 680.58 657.26 17.77 o 1 -5 1 4821.88 4533.71 70.77 o 2 -5 1 229.53 176.33 9.19 o 3 -5 1 1194.67 1124.73 24.66 o 4 -5 1 759.82 773.26 20.12 o 5 -5 1 5399.55 5173.88 81.96 o 6 -5 1 534.50 521.84 26.77 o 7 -5 1 214.47 196.57 20.18 o -7 -4 1 590.31 593.88 35.54 o -6 -4 1 2243.98 2183.23 45.50 o -5 -4 1 480.21 509.83 22.92 o -4 -4 1 303.14 286.62 15.73 o -3 -4 1 1336.65 1253.67 35.24 o -2 -4 1 2591.39 2567.72 59.14 o -1 -4 1 2007.34 1922.05 47.48 o 0 -4 1 8527.04 8189.18 151.63 o 1 -4 1 14405.77 14318.78 243.32 o 2 -4 1 3410.07 3554.26 67.99 o 3 -4 1 88.48 91.86 7.59 o 4 -4 1 6350.90 6445.07 95.94 o 5 -4 1 159.47 165.67 17.45 o 6 -4 1 1602.90 1511.35 48.23 o 7 -4 1 194.99 220.34 19.63 o -7 -3 1 2025.72 1979.96 66.72 o -6 -3 1 83.77 89.06 10.57 o -5 -3 1 1436.94 1416.32 31.02 o -4 -3 1 1277.93 1235.02 34.92 o -3 -3 1 733.99 751.01 23.26 o -2 -3 1 2323.63 2293.74 51.56 o -1 -3 1 2821.08 2896.56 61.74 o 0 -3 1 2017.71 1840.72 44.08 o 1 -3 1 180.24 180.45 6.77 o 2 -3 1 12430.64 12916.54 178.58 o 3 -3 1 2709.39 2653.37 50.39 o 4 -3 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