#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/44/2014453.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_2014453_Fobs loop_ _publ_author_name 'Zhong, You-Ju' 'Sun, Yan-Qiong' 'Yang, Guo-Yu' _publ_section_title ; Poly[diaqua-\m~4~-oxalato-di-\m~6~-phosphato-tetrazinc] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m504 _journal_page_last m506 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.835 _cell_angle_gamma 90.000 _cell_length_a 7.8752 _cell_length_b 4.7971 _cell_length_c 14.0735 _exptl_crystal_F_000 556.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file fa1070Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.37 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 1159.17 1207.77 20.54 o 4 0 0 48.95 54.99 8.62 o 6 0 0 344.52 360.75 23.81 o 8 0 0 312.22 272.74 20.10 o 1 1 0 4916.28 4695.72 45.32 o 2 1 0 2863.00 2749.48 36.68 o 3 1 0 11508.69 10607.03 97.67 o 4 1 0 6.53 5.12 3.43 o 5 1 0 424.06 412.81 15.16 o 6 1 0 4.44 7.48 4.12 o 7 1 0 10337.70 10436.25 102.76 o 8 1 0 6.33 14.09 6.37 o 9 1 0 410.21 385.27 18.96 o 0 2 0 18815.15 16655.74 190.12 o 1 2 0 731.96 740.15 16.78 o 2 2 0 332.53 339.49 10.62 o 3 2 0 6827.57 6745.00 67.88 o 4 2 0 252.13 234.27 11.57 o 5 2 0 567.35 551.21 18.67 o 6 2 0 455.48 426.14 18.00 o 7 2 0 356.38 360.60 19.51 o 8 2 0 144.60 142.65 17.71 o 1 3 0 1428.88 1377.17 26.16 o 2 3 0 2.88 8.64 4.04 o 3 3 0 9412.77 9525.54 93.21 o 4 3 0 921.66 977.94 34.06 o 5 3 0 1215.81 1160.64 35.89 o 6 3 0 494.23 513.82 36.82 o 7 3 0 4173.37 3812.73 259.75 o 0 4 0 8599.11 8275.95 169.85 o 1 4 0 701.98 691.16 19.72 o 2 4 0 39.75 42.63 9.41 o 3 4 0 1650.06 1643.50 63.43 o 4 4 0 100.89 100.03 19.55 o 5 4 0 7.23 14.93 7.57 o 6 4 0 6.19 18.40 10.38 o 1 5 0 1089.09 1004.10 66.08 o 2 5 0 412.94 389.63 33.79 o 3 5 0 1640.20 1640.05 70.01 o 4 5 0 2735.63 2782.30 128.02 o -9 0 1 934.32 919.23 38.97 o -7 0 1 1103.98 1082.31 39.08 o -5 0 1 17206.63 18060.22 231.78 o -3 0 1 14694.14 14197.18 102.66 o -1 0 1 178.00 169.71 8.40 o 1 0 1 1327.33 1327.03 27.14 o 3 0 1 3617.60 3196.58 41.05 o 5 0 1 8550.23 7914.24 106.67 o 7 0 1 4534.57 4463.54 81.95 o 9 0 1 19.03 8.40 6.46 o -9 1 1 28.70 21.91 5.14 o -8 1 1 3.01 14.50 5.61 o -7 1 1 14.61 16.76 6.34 o -6 1 1 8201.88 8004.17 125.02 o -5 1 1 731.04 737.39 17.43 o 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92.97 o -3 3 1 2.56 7.53 6.85 o -2 3 1 3388.62 3192.81 53.23 o -1 3 1 2302.96 2351.65 35.57 o 0 3 1 668.47 646.51 17.89 o 1 3 1 6703.66 6922.06 69.54 o 2 3 1 64.75 65.36 6.46 o 3 3 1 14.42 12.57 6.46 o 4 3 1 5335.13 5496.68 98.05 o 5 3 1 636.18 588.42 28.81 o 6 3 1 737.64 794.01 38.03 o 7 3 1 263.16 278.92 23.90 o -6 4 1 2071.13 2077.20 72.61 o -5 4 1 1071.11 995.15 62.86 o -4 4 1 55.19 60.94 14.76 o -3 4 1 4651.72 4732.96 131.52 o -2 4 1 501.35 553.52 25.01 o -1 4 1 14.69 31.80 10.13 o 0 4 1 4763.82 4627.35 75.39 o 1 4 1 156.18 151.08 9.16 o 2 4 1 27.64 25.12 7.41 o 3 4 1 4171.31 4201.72 106.63 o 4 4 1 1103.88 1082.06 54.68 o 5 4 1 1902.86 2113.33 110.78 o 6 4 1 137.23 154.93 25.55 o -4 5 1 243.25 249.09 26.24 o -3 5 1 92.38 74.28 17.30 o -2 5 1 1336.07 1231.30 98.33 o -1 5 1 8.11 25.87 16.37 o 0 5 1 40.34 19.86 7.52 o 1 5 1 4482.91 4541.77 202.07 o 2 5 1 79.12 59.40 40.54 o 3 5 1 75.87 93.53 19.53 o 4 5 1 1836.67 1841.02 77.58 o -8 0 2 6555.34 6443.17 114.51 o -6 0 2 2282.49 2324.49 60.71 o -4 0 2 182.18 145.19 19.06 o -2 0 2 2523.41 2497.86 38.34 o 0 0 2 15864.00 15898.95 107.93 o 2 0 2 34362.54 31576.62 378.30 o 4 0 2 2123.30 1902.12 48.79 o 6 0 2 2064.49 2013.99 59.28 o 8 0 2 700.41 683.11 37.48 o -9 1 2 2857.92 2795.25 75.83 o -8 1 2 554.38 513.38 22.00 o -7 1 2 1115.30 1104.55 26.08 o -6 1 2 113.31 98.11 8.38 o -5 1 2 5066.23 4847.94 51.72 o -4 1 2 160.87 160.02 8.94 o -3 1 2 15.18 6.23 3.38 o -2 1 2 850.02 944.29 24.10 o -1 1 2 17480.66 17402.08 107.80 o 0 1 2 303.48 313.23 5.47 o 1 1 2 20591.85 20223.68 221.10 o 2 1 2 1070.21 1055.84 12.13 o 3 1 2 1285.94 1200.65 20.93 o 4 1 2 367.73 362.48 11.96 o 5 1 2 4354.77 4244.06 42.67 o 6 1 2 47.35 60.50 9.63 o 7 1 2 2254.97 2213.69 43.98 o 8 1 2 328.12 312.29 19.92 o 9 1 2 1637.04 1649.02 47.29 o -8 2 2 3405.02 3413.63 70.00 o -7 2 2 201.33 187.09 18.06 o -6 2 2 4847.55 4745.63 165.94 o -5 2 2 407.88 379.83 16.37 o -4 2 2 3.79 14.49 5.26 o -3 2 2 2204.20 2238.36 40.47 o -2 2 2 3785.80 3810.44 57.06 o -1 2 2 97.18 97.02 3.91 o 0 2 2 11869.75 11437.79 210.31 o 1 2 2 2830.54 2999.54 25.03 o 2 2 2 14645.99 14027.04 91.96 o 3 2 2 62.25 55.04 5.65 o 4 2 2 1462.99 1453.50 34.10 o 5 2 2 139.19 148.51 10.51 o 6 2 2 384.27 378.98 15.82 o 7 2 2 1260.30 1233.03 36.40 o 8 2 2 1981.77 2005.48 68.75 o -7 3 2 1314.58 1352.32 58.36 o -6 3 2 1650.00 1574.63 48.73 o -5 3 2 6036.18 5857.47 224.06 o -4 3 2 371.97 392.51 21.28 o -3 3 2 6050.18 6016.03 147.68 o -2 3 2 2876.51 2852.35 39.95 o -1 3 2 1604.77 1542.48 33.32 o 0 3 2 1089.50 1147.61 27.38 o 1 3 2 13659.86 13687.29 159.12 o 2 3 2 34.57 39.49 4.24 o 3 3 2 2705.34 2796.58 54.06 o 4 3 2 1723.87 1792.04 44.24 o 5 3 2 536.69 493.72 25.04 o 6 3 2 112.76 106.83 18.65 o 7 3 2 1860.77 1903.65 55.18 o -6 4 2 914.06 851.04 75.96 o -5 4 2 1228.89 1119.90 66.96 o -4 4 2 1533.70 1559.60 45.49 o -3 4 2 2160.94 2315.38 68.89 o -2 4 2 384.55 369.28 20.32 o -1 4 2 1487.13 1479.52 42.16 o 0 4 2 3000.51 2906.74 55.17 o 1 4 2 4.58 8.86 4.19 o 2 4 2 7698.72 7703.21 143.16 o 3 4 2 1.04 32.09 19.37 o 4 4 2 256.57 251.31 29.48 o 5 4 2 2141.05 2402.53 122.97 o 6 4 2 1.20 5.46 9.51 o -4 5 2 170.49 150.59 19.93 o -3 5 2 100.52 111.18 24.94 o -2 5 2 2421.08 2271.06 156.61 o -1 5 2 786.44 760.43 45.75 o 0 5 2 24.31 42.13 16.48 o 1 5 2 2680.38 2621.60 127.40 o 2 5 2 3.38 13.64 16.92 o 3 5 2 97.29 66.25 23.52 o 4 5 2 2896.30 3109.67 108.73 o -9 0 3 2990.12 2940.66 173.91 o -7 0 3 180.47 172.14 16.18 o -5 0 3 11360.59 11674.70 184.36 o -3 0 3 8.18 21.06 9.09 o -1 0 3 4564.44 4611.74 152.19 o 1 0 3 14379.93 14106.95 338.71 o 3 0 3 1274.38 1309.18 28.11 o 5 0 3 33301.27 31446.08 319.91 o 7 0 3 453.09 434.43 22.99 o 9 0 3 1955.54 2132.22 76.40 o -9 1 3 103.86 66.59 12.41 o -8 1 3 90.47 75.78 14.03 o -7 1 3 0.66 19.71 6.81 o -6 1 3 172.44 170.73 14.02 o -5 1 3 888.35 912.66 23.28 o -4 1 3 2418.53 2404.20 38.05 o -3 1 3 22.51 22.41 7.53 o -2 1 3 31184.06 31177.15 244.81 o -1 1 3 120.71 109.35 5.93 o 0 1 3 2643.77 2535.89 19.69 o 1 1 3 502.88 474.03 9.56 o 2 1 3 1269.60 1174.78 16.50 o 3 1 3 439.77 490.35 11.52 o 4 1 3 1141.09 1097.07 35.90 o 5 1 3 0.71 6.58 5.14 o 6 1 3 2018.74 1977.49 37.22 o 7 1 3 130.20 127.32 10.65 o 8 1 3 4801.08 5015.17 70.87 o -8 2 3 132.92 146.95 21.86 o -7 2 3 224.15 231.65 24.45 o -6 2 3 1328.38 1313.55 45.93 o -5 2 3 14720.04 15049.42 257.83 o -4 2 3 481.03 498.09 21.20 o -3 2 3 708.22 691.08 23.39 o -2 2 3 186.20 175.10 14.11 o -1 2 3 9477.08 9665.55 78.90 o 0 2 3 199.54 214.32 7.05 o 1 2 3 2817.00 2735.56 26.32 o 2 2 3 5433.76 5766.14 78.07 o 3 2 3 88.30 78.25 6.20 o 4 2 3 1235.16 1284.04 23.47 o 5 2 3 10301.27 10556.16 172.47 o 6 2 3 656.85 628.29 25.19 o 7 2 3 144.75 150.81 14.26 o 8 2 3 1189.16 1199.48 38.76 o -7 3 3 1049.26 1010.35 41.05 o -6 3 3 4.78 9.54 6.31 o -5 3 3 497.43 480.55 27.09 o -4 3 3 1792.40 1788.10 57.90 o -3 3 3 53.36 53.39 8.67 o -2 3 3 23984.29 23822.22 183.00 o -1 3 3 353.84 330.78 15.15 o 0 3 3 618.07 605.61 16.38 o 1 3 3 3591.96 3907.85 38.91 o 2 3 3 3335.46 3367.35 59.66 o 3 3 3 121.29 123.74 11.43 o 4 3 3 175.20 159.59 15.59 o 5 3 3 29.48 21.09 7.87 o 6 3 3 1911.48 2009.73 85.90 o 7 3 3 95.64 79.43 16.19 o -6 4 3 145.43 142.03 23.76 o -5 4 3 4869.98 4726.30 226.68 o -4 4 3 1163.63 1159.53 47.47 o -3 4 3 42.55 50.50 9.61 o -2 4 3 460.24 462.07 22.35 o -1 4 3 1072.87 1044.03 29.16 o 0 4 3 0.61 9.00 4.29 o 1 4 3 409.73 398.19 31.81 o 2 4 3 1813.88 1936.64 47.59 o 3 4 3 16.05 18.58 12.34 o 4 4 3 502.32 501.38 39.49 o 5 4 3 5978.38 6637.53 132.39 o 6 4 3 0.73 13.49 13.64 o -4 5 3 93.00 86.49 16.19 o -3 5 3 97.95 64.43 12.32 o -2 5 3 4493.41 4613.22 176.89 o -1 5 3 652.34 669.54 42.93 o 0 5 3 131.60 111.18 16.93 o 1 5 3 2478.73 2474.73 121.95 o 2 5 3 111.30 86.35 16.38 o 3 5 3 2044.33 2223.27 88.81 o 4 5 3 171.45 179.53 38.20 o -8 0 4 7401.40 7730.45 330.48 o -6 0 4 41.87 45.19 14.34 o -4 0 4 10792.46 11255.22 168.00 o -2 0 4 20.41 38.20 12.66 o 0 0 4 826.18 796.73 20.34 o 4 0 4 1077.78 1139.86 31.39 o 6 0 4 124.26 164.67 31.33 o 8 0 4 198.87 196.15 18.05 o -9 1 4 483.02 520.92 33.54 o -8 1 4 51.44 55.51 13.43 o -7 1 4 3062.96 3247.72 71.75 o -6 1 4 10.92 19.56 12.03 o -5 1 4 8481.42 8633.88 97.10 o -4 1 4 168.00 142.83 12.74 o -3 1 4 401.84 365.54 17.04 o -2 1 4 5218.99 5660.01 63.50 o -1 1 4 10258.12 10325.68 59.16 o 0 1 4 842.02 903.19 21.58 o 1 1 4 6257.34 6185.33 46.09 o 2 1 4 1066.71 1178.02 24.01 o 3 1 4 19090.50 18878.34 224.37 o 4 1 4 380.23 385.96 15.12 o 5 1 4 3421.53 3253.62 75.87 o 6 1 4 2240.07 2334.84 47.21 o 7 1 4 182.74 163.59 11.99 o 8 1 4 20.18 22.87 10.56 o -8 2 4 3588.61 3859.63 87.96 o -7 2 4 5.53 15.96 9.61 o -6 2 4 4.11 14.69 10.63 o -5 2 4 6.06 9.07 7.30 o -4 2 4 2604.83 2566.53 48.18 o -3 2 4 27.30 33.13 9.27 o -2 2 4 115.06 105.67 9.45 o -1 2 4 5073.73 5255.24 62.87 o 0 2 4 3714.96 3706.78 38.70 o 1 2 4 0.79 8.54 6.48 o 2 2 4 30425.96 30436.84 316.54 o 3 2 4 1069.72 1109.44 27.13 o 4 2 4 34.03 42.35 8.10 o 5 2 4 29.92 22.93 6.72 o 6 2 4 886.02 889.08 41.71 o 7 2 4 16.70 14.02 5.25 o 8 2 4 154.72 147.42 15.09 o -7 3 4 4086.96 4123.71 76.24 o -6 3 4 87.35 65.39 13.76 o -5 3 4 4921.47 4942.45 87.04 o -4 3 4 3045.83 3045.30 99.53 o -3 3 4 24.24 17.33 7.21 o -2 3 4 1080.96 1030.20 28.19 o -1 3 4 2519.18 2521.29 36.11 o 0 3 4 172.02 176.23 9.84 o 1 3 4 237.36 241.17 7.99 o 2 3 4 1001.38 962.04 31.00 o 3 3 4 2674.43 2663.06 57.85 o 4 3 4 1168.33 1190.53 54.65 o 5 3 4 3408.29 3421.39 66.37 o 6 3 4 3156.65 3260.88 126.21 o 7 3 4 2.91 34.08 10.89 o -6 4 4 204.44 206.90 24.42 o -5 4 4 271.15 258.72 19.54 o -4 4 4 944.91 872.78 33.38 o -3 4 4 51.89 40.67 9.06 o -2 4 4 14.26 26.00 10.98 o -1 4 4 3598.62 3811.58 68.24 o 0 4 4 2022.26 1943.56 62.68 o 1 4 4 32.17 51.84 20.30 o 2 4 4 9642.31 9968.10 249.00 o 3 4 4 26.62 34.04 9.03 o 4 4 4 126.91 113.21 17.60 o 5 4 4 1341.47 1407.33 48.51 o 6 4 4 45.44 27.88 14.93 o -4 5 4 1838.54 1806.08 68.87 o -3 5 4 106.59 63.52 18.01 o -2 5 4 97.23 103.68 15.04 o -1 5 4 1171.16 1103.75 43.33 o 0 5 4 54.20 42.18 35.63 o 1 5 4 10.47 13.12 8.54 o 2 5 4 128.83 111.67 20.00 o 3 5 4 1411.22 1321.89 93.97 o -9 0 5 138.00 126.76 36.51 o -7 0 5 2905.55 3032.71 86.18 o -5 0 5 11649.55 12126.19 237.16 o -3 0 5 16864.92 16369.25 212.38 o -1 0 5 12838.02 12806.11 239.01 o 1 0 5 2204.53 2231.14 37.91 o 3 0 5 0.67 11.12 9.75 o 5 0 5 7252.67 7633.17 150.40 o 7 0 5 10317.66 11004.29 306.51 o -9 1 5 0.93 5.07 9.94 o -8 1 5 262.73 248.03 21.95 o -7 1 5 1071.73 1078.94 41.41 o -6 1 5 707.98 707.65 32.65 o -5 1 5 173.98 174.18 15.89 o -4 1 5 5464.48 5481.21 82.93 o -3 1 5 52.29 48.53 11.40 o -2 1 5 2969.71 2741.80 45.89 o -1 1 5 4294.92 4703.91 58.54 o 0 1 5 21946.25 21755.53 118.23 o 1 1 5 2192.43 2338.89 25.48 o 2 1 5 6.83 9.87 6.29 o 3 1 5 323.22 343.20 11.24 o 4 1 5 3370.26 3160.37 40.45 o 5 1 5 73.82 67.37 6.48 o 6 1 5 3065.35 3228.41 60.79 o 7 1 5 62.29 72.83 10.46 o 8 1 5 358.67 339.53 20.07 o -8 2 5 112.95 101.20 14.66 o -7 2 5 1624.64 1599.28 70.31 o -6 2 5 393.09 437.65 25.19 o -5 2 5 1097.72 1034.35 40.16 o -4 2 5 1262.44 1229.74 19.61 o -3 2 5 13361.09 13844.53 181.86 o -2 2 5 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