#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/78/2237893.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_2237893_Fobs loop_ _publ_author_name 'Luo, Xu-Jian' 'Zhang, Xiu-Qing' _publ_section_title ; Poly[tri-\m-aqua-diaqua-\m-phosphonoformato-cobalt(II)sodium] ; _journal_coeditor_code IM2427 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i35 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.204 _cell_angle_gamma 90.000 _cell_length_a 8.2989 _cell_length_b 11.7848 _cell_length_c 9.7695 _exptl_crystal_F_000 596.00 _reflns_d_resolution_high 0.8262 _[local]_cod_data_source_file im2427Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _ws090119b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.69 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 17738.21 18311.05 266.08 o 3 0 0 1501.96 1526.31 26.50 o 4 0 0 832.59 776.35 26.23 o 5 0 0 1183.35 1281.39 40.57 o 6 0 0 2680.48 2760.48 77.09 o 7 0 0 767.85 738.95 39.99 o 8 0 0 104.40 124.32 48.80 o 9 0 0 148.88 155.56 37.63 o 1 1 0 4556.58 4383.98 34.74 o 2 1 0 2063.47 1928.95 18.36 o 3 1 0 5006.72 4901.24 31.10 o 4 1 0 10248.47 10181.44 112.05 o 5 1 0 166.76 166.72 25.67 o 6 1 0 211.06 212.04 27.32 o 7 1 0 2.82 26.94 8.74 o 8 1 0 438.83 504.73 45.28 o 9 1 0 920.64 851.03 71.36 o 0 2 0 48.72 56.04 6.56 o 1 2 0 189.48 210.64 10.37 o 2 2 0 3513.44 3726.73 23.43 o 3 2 0 4558.32 4752.38 29.94 o 4 2 0 390.49 397.00 29.18 o 5 2 0 430.87 416.11 52.86 o 6 2 0 418.26 445.34 58.09 o 7 2 0 572.28 552.65 51.62 o 8 2 0 11.06 1.17 11.27 o 9 2 0 17.46 30.17 14.21 o 1 3 0 247.09 256.30 11.00 o 2 3 0 101.44 83.73 9.82 o 3 3 0 1038.43 1036.71 17.69 o 4 3 0 1889.30 1916.74 36.79 o 5 3 0 521.25 500.10 58.08 o 6 3 0 37.97 30.64 7.74 o 7 3 0 17.37 29.47 13.05 o 8 3 0 51.54 55.14 16.17 o 9 3 0 122.13 81.69 37.05 o 0 4 0 23656.98 24063.79 207.10 o 1 4 0 10586.16 10375.84 54.80 o 2 4 0 6129.56 5808.42 32.35 o 3 4 0 128.47 136.30 17.79 o 4 4 0 1056.93 1091.11 32.10 o 5 4 0 213.99 168.92 21.70 o 6 4 0 40.25 68.62 23.30 o 7 4 0 931.72 1022.03 49.00 o 8 4 0 23.07 19.16 11.51 o 9 4 0 13.67 41.06 22.24 o 1 5 0 1904.10 1948.98 30.54 o 2 5 0 11747.21 11963.56 200.88 o 3 5 0 9830.68 9782.31 77.18 o 4 5 0 802.28 747.28 24.50 o 5 5 0 1831.85 1817.40 52.33 o 6 5 0 27.02 25.52 13.47 o 7 5 0 144.18 149.90 24.10 o 8 5 0 274.07 256.22 60.64 o 9 5 0 192.80 172.79 85.14 o 0 6 0 2288.10 2199.97 41.10 o 1 6 0 1278.96 1238.34 21.27 o 2 6 0 5159.58 5257.83 52.59 o 3 6 0 260.83 249.02 28.54 o 4 6 0 77.80 70.67 12.24 o 5 6 0 2099.75 1942.32 43.85 o 6 6 0 2103.20 2135.17 79.88 o 7 6 0 1233.79 1146.62 59.24 o 8 6 0 153.71 167.64 61.64 o 1 7 0 41.83 40.61 7.78 o 2 7 0 289.58 277.41 39.80 o 3 7 0 388.70 410.17 32.12 o 4 7 0 278.17 245.70 40.53 o 5 7 0 3.80 18.22 8.56 o 6 7 0 756.02 696.61 50.02 o 7 7 0 139.82 166.99 43.40 o 8 7 0 20.67 37.47 15.06 o 0 8 0 1486.36 1428.74 52.53 o 1 8 0 1423.97 1397.78 44.35 o 2 8 0 513.32 619.34 55.54 o 3 8 0 410.37 394.50 52.53 o 4 8 0 87.16 96.04 19.20 o 5 8 0 6.45 18.11 8.07 o 6 8 0 12.90 20.16 9.14 o 7 8 0 119.21 130.37 41.90 o 1 9 0 971.03 986.70 29.93 o 2 9 0 3282.92 3304.34 69.45 o 3 9 0 1354.85 1284.26 169.87 o 4 9 0 114.73 109.06 25.01 o 5 9 0 605.55 564.71 88.96 o 6 9 0 177.98 193.02 41.64 o 7 9 0 2.55 5.11 18.68 o 0 10 0 155.40 191.35 26.69 o 1 10 0 15.05 13.96 5.45 o 2 10 0 161.23 199.79 25.64 o 3 10 0 361.58 368.61 33.66 o 4 10 0 1395.20 1530.24 54.28 o 5 10 0 3525.87 3362.92 89.00 o 6 10 0 2472.23 2455.92 76.08 o 1 11 0 152.14 148.92 18.55 o 2 11 0 227.06 252.77 29.03 o 3 11 0 830.47 843.67 60.30 o 4 11 0 678.20 513.93 78.36 o 5 11 0 302.70 243.87 57.77 o 6 11 0 81.77 100.56 32.85 o 0 12 0 1339.35 1378.31 132.83 o 1 12 0 9.94 25.69 7.19 o 2 12 0 699.14 650.19 52.05 o 3 12 0 0.30 24.07 12.74 o 4 12 0 397.40 346.18 94.88 o 5 12 0 5.72 12.75 13.61 o 1 13 0 743.39 719.07 52.18 o 2 13 0 249.62 195.19 27.58 o 3 13 0 349.20 344.24 51.86 o 0 14 0 85.60 64.93 15.77 o 1 14 0 7.27 17.27 6.34 o -9 1 1 3.38 17.94 12.18 o -8 1 1 713.07 724.93 53.78 o -7 1 1 64.10 82.64 17.66 o -6 1 1 518.19 580.53 55.50 o -5 1 1 779.00 756.58 27.10 o -4 1 1 9.27 17.25 6.26 o -3 1 1 19629.41 19295.68 146.96 o -2 1 1 4778.22 4865.75 35.61 o -1 1 1 6326.44 6514.58 43.70 o 1 1 1 3539.32 3588.98 18.52 o 2 1 1 378.10 404.95 9.18 o 3 1 1 211.46 225.32 20.00 o 4 1 1 2461.54 2483.81 32.97 o 5 1 1 938.46 918.51 22.34 o 6 1 1 184.08 172.28 22.57 o 7 1 1 1106.49 1133.42 76.65 o 8 1 1 352.97 408.12 43.30 o 9 1 1 245.73 209.05 52.22 o -9 2 1 219.94 191.44 39.98 o -8 2 1 713.18 741.90 76.85 o -7 2 1 3284.88 3389.27 66.38 o -6 2 1 8815.37 9105.90 117.78 o -5 2 1 11477.09 11810.68 135.41 o -4 2 1 15916.66 15760.23 126.89 o -3 2 1 8667.77 8933.14 53.35 o -2 2 1 1308.10 1328.54 21.32 o -1 2 1 8.81 12.60 4.97 o 0 2 1 3174.09 2953.45 25.73 o 1 2 1 2502.96 2556.81 25.74 o 2 2 1 14.03 11.87 2.55 o 3 2 1 2877.50 2771.90 28.96 o 4 2 1 91.91 87.71 10.53 o 5 2 1 1491.91 1435.48 52.90 o 6 2 1 1035.72 976.87 41.78 o 7 2 1 4355.98 4652.46 162.16 o 8 2 1 2044.31 2095.84 41.51 o 9 2 1 1741.61 1762.57 59.42 o -9 3 1 1109.47 988.65 129.81 o -8 3 1 1459.53 1512.89 58.95 o -7 3 1 145.38 174.14 30.57 o -6 3 1 94.52 97.45 20.44 o -5 3 1 56.83 65.70 12.17 o -4 3 1 5495.91 5427.58 104.34 o -3 3 1 9437.58 9086.42 93.27 o -2 3 1 14798.07 14665.11 122.71 o -1 3 1 7011.59 6881.51 37.03 o 0 3 1 533.04 508.11 16.50 o 1 3 1 385.08 346.01 7.04 o 2 3 1 75.57 122.29 8.80 o 3 3 1 30.27 40.46 5.86 o 4 3 1 3964.05 3771.38 39.73 o 5 3 1 518.44 460.84 26.20 o 6 3 1 2485.84 2407.62 93.49 o 7 3 1 17.06 35.09 14.61 o 8 3 1 184.29 210.51 63.65 o 9 3 1 1870.01 2085.85 67.36 o -9 4 1 291.98 266.72 89.76 o -8 4 1 898.52 836.45 44.64 o -7 4 1 126.26 167.09 33.32 o -6 4 1 516.90 693.87 83.99 o -5 4 1 2093.82 2147.79 71.15 o -4 4 1 2781.80 2772.24 37.65 o -3 4 1 334.31 374.89 28.56 o -2 4 1 1095.06 1244.30 27.53 o -1 4 1 494.42 522.16 9.65 o 0 4 1 8534.02 8383.19 53.32 o 1 4 1 825.77 874.36 10.92 o 2 4 1 4095.50 4015.54 37.19 o 3 4 1 970.01 880.71 23.72 o 4 4 1 122.40 111.79 16.03 o 5 4 1 1954.14 1908.44 36.86 o 6 4 1 2.75 0.00 10.68 o 7 4 1 917.93 927.96 67.51 o 8 4 1 1.88 25.23 11.78 o -9 5 1 1.13 32.38 20.47 o -8 5 1 5.24 21.93 14.14 o -7 5 1 100.77 122.25 30.07 o -6 5 1 8.61 14.40 11.70 o -5 5 1 841.29 744.51 36.31 o -4 5 1 412.98 422.46 36.43 o -3 5 1 3503.12 3347.74 66.51 o -2 5 1 332.53 288.91 25.52 o -1 5 1 38.51 54.66 4.78 o 0 5 1 2661.44 2756.90 34.90 o 1 5 1 3232.47 3357.14 48.67 o 2 5 1 4.71 8.69 2.82 o 3 5 1 3493.73 3426.48 35.46 o 4 5 1 18.07 23.77 3.76 o 5 5 1 16.94 12.03 7.80 o 6 5 1 0.67 8.07 4.87 o 7 5 1 1473.12 1389.46 66.40 o 8 5 1 380.91 408.75 64.15 o -8 6 1 274.73 342.54 94.81 o -7 6 1 219.49 255.95 36.52 o -6 6 1 1239.99 1257.61 35.85 o -5 6 1 2688.31 2768.29 65.96 o -4 6 1 1768.06 1750.98 53.26 o -3 6 1 3583.07 3464.65 41.69 o -2 6 1 3.80 21.63 5.61 o -1 6 1 1131.09 1222.18 34.00 o 0 6 1 6432.47 6715.93 99.98 o 1 6 1 1145.05 1207.98 19.69 o 2 6 1 1253.02 1192.42 28.75 o 3 6 1 1364.21 1265.92 51.15 o 4 6 1 261.72 240.48 16.20 o 5 6 1 794.71 791.12 39.06 o 6 6 1 1028.88 1005.81 165.65 o 7 6 1 1945.07 1842.88 58.77 o 8 6 1 788.66 856.17 150.06 o -7 7 1 255.86 286.74 60.23 o -6 7 1 1564.66 1545.06 48.29 o -5 7 1 552.69 594.73 71.35 o -4 7 1 316.65 367.88 47.19 o -3 7 1 6710.93 6653.31 87.73 o -2 7 1 4365.88 4471.56 61.04 o -1 7 1 8680.66 8871.50 102.91 o 0 7 1 123.05 110.16 13.24 o 1 7 1 140.31 127.27 13.14 o 2 7 1 3982.26 3896.64 42.23 o 3 7 1 910.16 866.82 18.78 o 4 7 1 2228.33 2111.41 35.46 o 5 7 1 50.11 41.00 10.32 o 6 7 1 503.17 441.23 77.10 o 7 7 1 144.50 137.93 30.19 o 8 7 1 200.21 129.15 49.16 o -8 8 1 12.87 26.61 13.99 o -7 8 1 572.46 452.01 113.05 o -6 8 1 1184.22 1149.17 38.97 o -5 8 1 780.90 797.00 46.59 o -4 8 1 3.60 4.10 13.06 o -3 8 1 166.41 158.42 29.15 o -2 8 1 1261.13 1199.07 34.04 o -1 8 1 2925.98 2885.07 87.86 o 0 8 1 300.11 345.38 40.07 o 1 8 1 3434.39 3417.82 42.08 o 2 8 1 3948.68 3930.96 47.45 o 3 8 1 3599.38 3477.51 54.91 o 4 8 1 410.63 401.84 30.32 o 5 8 1 48.20 46.57 15.78 o 6 8 1 1193.80 1144.25 129.40 o 7 8 1 364.12 259.39 82.13 o -7 9 1 905.66 832.70 142.87 o -6 9 1 7.05 19.34 17.78 o -5 9 1 44.82 56.98 15.87 o -4 9 1 31.33 33.08 10.53 o -3 9 1 4.38 19.40 11.18 o -2 9 1 256.38 287.97 42.49 o -1 9 1 90.31 114.92 12.61 o 0 9 1 569.15 641.13 54.81 o 1 9 1 3.56 18.03 8.08 o 2 9 1 1276.78 1176.09 38.10 o 3 9 1 1614.67 1640.54 80.90 o 4 9 1 101.98 82.02 17.65 o 5 9 1 1434.43 1388.61 66.64 o 6 9 1 170.46 143.34 23.79 o 7 9 1 207.67 164.83 35.84 o -7 10 1 466.97 385.97 86.11 o -6 10 1 230.01 213.28 55.45 o -5 10 1 1011.91 1062.04 77.70 o -4 10 1 29.94 41.40 10.45 o -3 10 1 308.65 322.25 44.18 o -2 10 1 25.56 33.41 9.44 o -1 10 1 41.75 59.67 12.12 o 0 10 1 12.61 33.36 8.02 o 1 10 1 308.16 329.34 31.65 o 2 10 1 141.09 157.39 38.08 o 3 10 1 207.62 183.32 20.67 o 4 10 1 234.99 301.29 82.77 o 5 10 1 423.01 449.60 96.02 o 6 10 1 277.55 225.67 60.06 o -6 11 1 715.36 603.38 106.48 o -5 11 1 171.02 179.05 40.93 o -4 11 1 4.26 20.85 14.96 o -3 11 1 2844.62 2940.77 108.44 o -2 11 1 120.28 136.48 19.02 o -1 11 1 3136.73 3181.42 63.01 o 0 11 1 281.52 285.40 27.11 o 1 11 1 95.01 104.01 11.63 o 2 11 1 2388.44 2446.41 82.74 o 3 11 1 363.30 397.09 75.42 o 4 11 1 1129.97 1027.54 186.89 o 5 11 1 31.70 48.24 23.47 o -5 12 1 28.53 52.10 17.83 o -4 12 1 118.78 108.91 39.13 o -3 12 1 9.01 12.26 7.70 o -2 12 1 1240.91 1171.58 42.50 o -1 12 1 2878.00 2945.03 78.76 o 0 12 1 4326.22 4440.06 78.14 o 1 12 1 3919.55 3914.27 73.84 o 2 12 1 1704.80 1745.75 40.56 o 3 12 1 684.26 613.04 95.34 o 4 12 1 62.08 61.78 19.21 o -4 13 1 150.94 145.71 29.89 o -3 13 1 66.47 62.59 14.07 o -2 13 1 7.87 19.35 8.00 o -1 13 1 2.52 22.55 6.13 o 0 13 1 25.04 23.03 9.74 o 1 13 1 23.22 23.57 8.50 o 2 13 1 768.44 691.89 67.49 o 3 13 1 985.72 953.01 120.59 o -1 14 1 149.21 139.94 21.62 o 0 14 1 213.17 223.64 33.26 o 1 14 1 524.54 449.46 72.00 o -9 0 2 2735.31 2574.72 91.44 o -8 0 2 49.04 84.11 20.47 o -7 0 2 5556.27 5453.23 130.18 o -6 0 2 523.26 651.60 81.72 o -5 0 2 1288.56 1219.12 45.35 o -4 0 2 16567.36 17131.40 116.08 o -3 0 2 3517.07 3493.75 60.68 o -2 0 2 1303.89 1358.37 23.85 o 0 0 2 8881.02 8991.53 60.20 o 1 0 2 4747.95 4689.28 30.18 o 2 0 2 4991.94 4859.96 53.09 o 3 0 2 11027.90 10646.19 128.66 o 4 0 2 18.52 22.76 7.17 o 5 0 2 32.54 32.86 11.99 o 6 0 2 153.85 124.83 43.56 o 7 0 2 1787.26 1870.05 76.81 o 8 0 2 939.04 898.87 63.96 o -9 1 2 1250.27 1163.98 77.07 o -8 1 2 3866.63 3961.42 105.33 o -7 1 2 1753.28 1843.29 63.84 o -6 1 2 3135.58 3087.05 57.55 o -5 1 2 1127.71 1181.92 85.25 o -4 1 2 48.50 71.68 19.32 o -3 1 2 90.90 69.90 7.54 o -2 1 2 220.81 208.38 23.56 o -1 1 2 2265.20 2235.32 39.95 o 0 1 2 141.82 176.58 13.84 o 1 1 2 1885.08 1740.59 12.71 o 2 1 2 758.39 849.36 10.15 o 3 1 2 995.88 980.43 21.69 o 4 1 2 4468.94 4330.03 44.57 o 5 1 2 2001.91 1791.34 44.68 o 6 1 2 1561.81 1513.42 38.04 o 7 1 2 130.40 150.63 25.92 o 8 1 2 162.95 130.90 29.89 o 9 1 2 232.11 199.61 73.53 o -9 2 2 497.24 427.33 92.96 o -8 2 2 52.40 52.43 17.04 o -7 2 2 604.30 632.44 59.30 o -6 2 2 189.08 180.80 25.95 o -5 2 2 3.35 22.94 13.38 o -4 2 2 77.27 74.91 12.99 o -3 2 2 2847.13 2861.36 97.29 o -2 2 2 104.38 96.00 10.76 o -1 2 2 64.72 87.97 10.00 o 0 2 2 315.26 348.45 11.32 o 1 2 2 2644.35 2512.21 24.93 o 2 2 2 710.37 752.19 7.86 o 3 2 2 2449.94 2540.27 63.80 o 4 2 2 2.69 8.81 4.30 o 5 2 2 3.53 11.14 4.65 o 6 2 2 18.68 27.19 7.67 o 7 2 2 4.72 8.61 6.02 o 8 2 2 115.78 109.27 36.95 o -9 3 2 1223.66 1241.87 49.33 o -8 3 2 880.46 880.85 75.21 o -7 3 2 1247.70 1298.11 49.29 o -6 3 2 636.05 736.96 105.70 o -5 3 2 11.82 40.99 14.37 o -4 3 2 21.99 23.30 9.22 o -3 3 2 842.85 760.11 27.29 o -2 3 2 657.81 642.40 17.01 o -1 3 2 291.47 269.80 19.26 o 0 3 2 4389.42 4523.30 39.26 o 1 3 2 36.86 32.77 3.56 o 2 3 2 1004.41 991.53 25.23 o 3 3 2 941.13 935.72 13.15 o 4 3 2 3903.57 3920.36 43.44 o 5 3 2 2758.90 2665.84 36.33 o 6 3 2 4878.73 4864.94 162.15 o 7 3 2 31.53 25.08 12.14 o 8 3 2 121.91 118.10 21.37 o -9 4 2 1115.76 1086.00 111.46 o -8 4 2 471.09 518.21 65.94 o -7 4 2 204.45 228.80 39.73 o -6 4 2 3152.55 3288.99 75.23 o -5 4 2 2484.30 2543.66 129.58 o -4 4 2 3333.16 3238.52 52.36 o -3 4 2 473.48 490.12 34.67 o -2 4 2 387.71 418.68 22.98 o -1 4 2 6523.71 6566.70 37.36 o 0 4 2 802.61 790.88 13.63 o 1 4 2 6693.02 6240.15 58.01 o 2 4 2 1796.87 1656.35 44.26 o 3 4 2 4984.12 4822.95 59.17 o 4 4 2 0.50 9.74 4.42 o 5 4 2 384.88 326.19 24.09 o 6 4 2 1295.63 1287.78 30.69 o 7 4 2 302.94 326.51 42.67 o 8 4 2 1317.87 1430.97 56.90 o -9 5 2 290.00 235.88 47.50 o -8 5 2 1707.72 1777.33 89.98 o -7 5 2 2676.12 2928.07 157.03 o -6 5 2 2570.31 2715.25 73.37 o -5 5 2 281.88 343.55 55.80 o -4 5 2 719.67 734.98 60.76 o -3 5 2 5511.02 5303.54 69.44 o -2 5 2 1778.25 1750.47 28.45 o -1 5 2 4211.06 4149.90 53.31 o 0 5 2 738.23 753.88 14.43 o 1 5 2 717.15 749.53 17.45 o 2 5 2 3981.42 3933.91 51.86 o 3 5 2 1329.85 1244.39 96.88 o 4 5 2 3987.56 3741.91 155.71 o 5 5 2 3007.57 2953.20 44.82 o 6 5 2 734.84 757.00 123.73 o 7 5 2 24.88 23.95 18.39 o 8 5 2 3.16 15.22 11.86 o -9 6 2 211.18 214.14 66.03 o -8 6 2 27.78 38.16 15.75 o -7 6 2 181.98 166.93 36.97 o -6 6 2 930.94 940.75 42.16 o -5 6 2 5.67 23.97 9.08 o -4 6 2 2386.72 2319.23 54.73 o -3 6 2 1302.51 1300.71 37.23 o -2 6 2 1332.55 1328.20 82.32 o -1 6 2 87.82 86.01 8.60 o 0 6 2 138.69 120.18 14.38 o 1 6 2 4425.26 4446.32 44.41 o 2 6 2 725.05 740.26 32.80 o 3 6 2 481.43 430.80 63.14 o 4 6 2 202.30 187.70 63.30 o 5 6 2 179.63 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