#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:25:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181233 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/11/2231152.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_2231152_Fobs loop_ _publ_author_name 'Nie, Xue' 'Qu, Jing-Nian' _publ_section_title ; Poly[aqua[\m~5~-5-(isonicotinamido)isophthalato][\m~4~-5-(isonicotinamido)isophthalato]cerium(III)silver(I)] ; _journal_coeditor_code HY2446 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1107 _journal_page_last m1108 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.853 _cell_angle_beta 106.778 _cell_angle_gamma 102.885 _cell_length_a 10.4869 _cell_length_b 11.1540 _cell_length_c 13.7276 _exptl_crystal_F_000 814.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file hy2446Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.68 _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 3104.82 3126.67 61.38 o 2 0 0 13718.42 13944.27 188.42 o 3 0 0 11223.84 11669.74 202.70 o 4 0 0 17267.33 16285.74 277.80 o 5 0 0 979.81 933.36 74.18 o 6 0 0 417.62 452.68 64.54 o 7 0 0 1223.85 1165.36 100.70 o 8 0 0 4304.99 4320.03 204.18 o 9 0 0 574.14 656.49 100.33 o 10 0 0 96.89 112.75 54.52 o 11 0 0 396.95 390.00 96.06 o -10 1 0 49.25 27.45 46.55 o -9 1 0 538.02 655.94 65.94 o -8 1 0 1283.40 1256.79 109.97 o -7 1 0 7440.15 7348.96 232.92 o -6 1 0 58.64 63.98 28.37 o -5 1 0 357.15 316.93 45.43 o -4 1 0 5859.02 5797.87 146.69 o -3 1 0 21278.09 20693.86 252.40 o -2 1 0 10841.26 10802.96 882.55 o -1 1 0 159.97 147.99 13.35 o 0 1 0 16566.41 18679.11 951.26 o 1 1 0 36802.53 40243.91 3311.10 o 2 1 0 318.56 404.46 37.28 o 3 1 0 381.53 332.88 40.61 o 4 1 0 5478.75 5182.92 166.35 o 5 1 0 10457.18 10579.85 265.01 o 6 1 0 1491.44 1322.44 103.85 o 7 1 0 181.59 172.47 53.04 o 8 1 0 4058.33 3820.25 202.14 o 9 1 0 841.26 788.90 111.27 o 10 1 0 908.94 973.24 121.47 o -10 2 0 3433.32 3697.85 208.44 o -9 2 0 45.26 57.74 25.11 o -8 2 0 0.26 2.53 19.89 o -7 2 0 4679.56 4840.88 282.35 o -6 2 0 5493.75 5910.96 167.46 o -5 2 0 1562.66 1363.05 105.71 o -4 2 0 40.55 107.80 17.15 o -3 2 0 20276.38 20023.37 1472.93 o -2 2 0 24200.50 25576.01 415.04 o -1 2 0 7515.53 7380.65 82.21 o 0 2 0 40.75 36.00 15.00 o 1 2 0 12209.29 13564.09 211.60 o 2 2 0 1952.39 2095.56 137.32 o 3 2 0 680.41 578.23 56.75 o 4 2 0 170.18 151.14 40.06 o 5 2 0 7714.69 7131.62 232.18 o 6 2 0 197.18 213.27 56.38 o 7 2 0 139.17 121.47 48.22 o 8 2 0 731.25 578.23 98.10 o 10 2 0 146.23 152.81 59.53 o -11 3 0 4.31 1.85 33.75 o -10 3 0 4106.32 4359.72 229.59 o -9 3 0 434.01 458.80 84.56 o -8 3 0 20.69 25.52 17.64 o -7 3 0 42.00 42.21 15.24 o -6 3 0 11334.94 11710.20 549.11 o -5 3 0 471.30 562.33 42.93 o -4 3 0 16848.21 17469.46 370.32 o -3 3 0 154.37 178.50 15.16 o -2 3 0 15888.47 16209.02 124.71 o -1 3 0 31161.35 35294.83 292.13 o 0 3 0 6702.31 7110.38 172.07 o 1 3 0 4796.02 5349.96 461.49 o 2 3 0 8323.60 8182.45 892.66 o 3 3 0 238.46 218.01 31.47 o 4 3 0 3231.40 2626.14 139.27 o 5 3 0 93.22 67.87 35.61 o 6 3 0 1588.44 1414.23 120.54 o 8 3 0 809.94 732.15 112.75 o 9 3 0 60.57 83.27 51.74 o -11 4 0 3.61 4.45 37.65 o -10 4 0 295.38 271.13 78.26 o -9 4 0 10839.50 10899.94 349.01 o -8 4 0 25.48 17.28 22.34 o -7 4 0 3199.82 3309.16 83.48 o -6 4 0 296.95 331.99 28.45 o -5 4 0 10925.58 10650.12 216.98 o -4 4 0 7711.91 7431.17 117.05 o -3 4 0 5808.98 5955.73 100.26 o -2 4 0 5027.43 5261.11 110.87 o -1 4 0 21698.14 23924.63 397.53 o 0 4 0 4567.29 4443.36 141.53 o 1 4 0 12282.60 13850.13 1105.65 o 2 4 0 5228.65 5526.91 439.79 o 3 4 0 2657.77 2592.70 436.36 o 4 4 0 7263.37 6446.57 232.37 o 5 4 0 1649.61 1571.31 124.81 o 6 4 0 140.43 138.90 52.30 o 7 4 0 135.85 117.57 54.89 o 8 4 0 1834.78 1970.95 168.76 o 9 4 0 782.34 779.44 130.00 o -11 5 0 686.46 638.69 112.01 o -10 5 0 19.57 28.00 44.32 o -9 5 0 2751.94 2469.62 172.47 o -8 5 0 2325.36 2316.81 156.70 o -7 5 0 4055.66 3822.82 118.32 o -6 5 0 323.62 307.85 28.10 o -5 5 0 2614.61 2572.58 63.37 o -4 5 0 442.35 422.17 27.56 o -3 5 0 5244.96 5312.80 85.66 o -2 5 0 3443.70 3555.51 80.01 o -1 5 0 1229.48 1420.06 49.67 o 0 5 0 91.28 71.44 14.94 o 1 5 0 10752.57 11163.17 904.71 o 2 5 0 647.36 523.86 47.33 o 3 5 0 2109.48 2054.41 199.91 o 4 5 0 2.16 20.17 19.53 o 5 5 0 3532.60 3201.40 187.86 o 6 5 0 469.97 402.61 87.53 o 7 5 0 1.21 -3.15 28.37 o 8 5 0 1175.46 1260.68 142.24 o -11 6 0 21.46 41.17 43.40 o -10 6 0 3630.96 4024.61 235.52 o -9 6 0 39.99 15.02 34.68 o -8 6 0 709.18 681.15 98.84 o -7 6 0 1.58 0.97 16.61 o -6 6 0 3908.32 3418.84 328.15 o -5 6 0 1032.48 983.19 43.22 o -4 6 0 1508.09 1510.16 50.93 o -3 6 0 939.42 976.36 44.58 o -2 6 0 373.51 379.87 29.42 o -1 6 0 1829.27 1806.09 66.66 o 0 6 0 6041.88 6707.09 334.05 o 1 6 0 788.22 883.40 131.30 o 2 6 0 5319.47 5186.33 149.10 o 3 6 0 2506.31 2470.01 182.30 o 4 6 0 116.59 127.14 36.70 o 5 6 0 1414.11 1409.78 133.71 o 6 6 0 2062.59 1996.73 168.76 o 7 6 0 11.05 31.71 47.47 o -11 7 0 894.21 959.70 137.42 o -10 7 0 436.67 414.66 94.95 o -9 7 0 3033.83 3009.09 199.91 o -8 7 0 442.26 354.39 79.74 o -7 7 0 130.19 110.71 47.66 o -6 7 0 2698.01 2666.21 103.24 o -5 7 0 5019.38 4752.92 133.56 o -4 7 0 979.62 950.30 47.57 o -3 7 0 1.84 3.68 12.22 o -2 7 0 3482.22 3751.21 138.07 o -1 7 0 8569.93 8639.12 225.59 o 0 7 0 1143.42 1206.72 53.13 o 1 7 0 29.44 51.65 23.52 o 2 7 0 3894.79 3823.28 322.59 o 3 7 0 2664.90 2582.69 308.77 o 4 7 0 3.25 -10.78 18.97 o 5 7 0 819.38 953.76 127.03 o 6 7 0 1881.54 1689.62 163.94 o 7 7 0 115.73 146.32 71.58 o -11 8 0 123.02 97.18 56.56 o -10 8 0 1382.57 1349.88 145.39 o -9 8 0 1688.12 1740.81 156.15 o -8 8 0 3424.14 2937.32 192.87 o -7 8 0 516.77 560.98 92.72 o -6 8 0 129.14 150.86 36.98 o -5 8 0 8559.76 9130.69 197.39 o -4 8 0 1469.78 1314.82 75.79 o -3 8 0 3.13 15.19 16.80 o -2 8 0 967.71 1100.53 54.16 o -1 8 0 7149.21 7697.53 138.24 o 0 8 0 3308.01 3111.69 163.66 o 1 8 0 1.82 10.58 21.15 o 2 8 0 1967.24 2200.34 204.74 o 3 8 0 2325.07 2392.81 123.66 o 4 8 0 293.24 326.57 61.38 o 5 8 0 379.85 364.78 94.39 o 6 8 0 1305.03 1150.15 155.96 o -10 9 0 1.75 21.70 42.47 o -9 9 0 246.97 337.33 86.79 o -8 9 0 1243.72 1202.64 130.19 o -7 9 0 6.36 16.88 29.86 o -6 9 0 562.22 610.64 62.45 o -5 9 0 246.96 285.82 46.87 o -4 9 0 4772.86 4901.97 212.90 o -3 9 0 894.53 886.75 66.70 o -2 9 0 112.49 120.47 36.40 o -1 9 0 2631.49 2849.74 256.48 o 0 9 0 4175.86 4311.87 224.02 o 1 9 0 70.42 86.49 46.55 o 2 9 0 491.24 445.87 65.43 o 3 9 0 1658.21 1843.18 166.53 o 4 9 0 752.56 720.85 92.26 o -10 10 0 62.63 43.77 53.97 o -9 10 0 1.29 19.47 44.14 o -8 10 0 1884.68 2170.49 178.40 o -7 10 0 1199.16 1187.98 129.26 o -6 10 0 11.87 51.00 40.06 o -5 10 0 672.17 509.19 61.27 o -4 10 0 1914.88 2308.95 111.33 o -3 10 0 901.62 839.90 104.22 o -2 10 0 2.19 -9.46 35.05 o -1 10 0 446.90 453.85 62.50 o 0 10 0 1766.66 1847.68 108.78 o 1 10 0 489.45 446.23 66.83 o 2 10 0 9.71 35.19 29.54 o 3 10 0 438.30 408.91 81.97 o -9 11 0 28.59 7.79 47.85 o -8 11 0 812.52 828.40 127.03 o -7 11 0 1496.79 1526.06 149.66 o -6 11 0 506.35 522.78 100.33 o -5 11 0 1128.93 1096.78 84.63 o -4 11 0 2115.85 2512.46 179.51 o -3 11 0 1649.06 1650.31 150.77 o -2 11 0 5.07 6.49 40.43 o -1 11 0 491.76 478.09 100.51 o 0 11 0 1718.50 2125.99 180.63 o 1 11 0 998.55 965.63 95.16 o -7 12 0 1519.55 1593.56 159.86 o -6 12 0 768.18 739.20 121.28 o -4 12 0 1658.44 1760.28 158.00 o -3 12 0 1626.46 1833.35 162.64 o -2 12 0 179.82 215.68 71.03 o -1 12 0 123.76 222.35 76.78 o 0 -12 1 747.16 766.27 131.85 o 1 -12 1 178.12 249.99 84.38 o 2 -12 1 1143.79 1283.68 145.76 o 3 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84.01 o 4 -6 1 6030.17 6056.94 139.09 o 5 -6 1 835.35 866.24 56.90 o 6 -6 1 1682.57 1498.75 122.21 o 7 -6 1 1958.63 2057.45 94.92 o 8 -6 1 6417.83 6476.06 175.17 o 9 -6 1 204.23 193.42 67.69 o 10 -6 1 672.59 612.35 108.30 o 11 -6 1 1172.46 1176.49 139.27 o -9 -5 1 1319.04 1341.17 153.92 o -8 -5 1 11.33 45.25 41.54 o -7 -5 1 5974.42 5819.01 279.10 o -6 -5 1 1830.55 1463.93 134.45 o -5 -5 1 1132.29 1062.99 107.19 o -4 -5 1 2114.43 1872.48 130.37 o -3 -5 1 3236.62 3000.43 367.74 o -2 -5 1 721.39 612.26 61.75 o -1 -5 1 7781.81 8214.15 340.49 o 0 -5 1 10132.78 10540.77 285.77 o 1 -5 1 8867.94 9478.89 203.55 o 2 -5 1 1124.24 1251.60 40.28 o 3 -5 1 3490.30 3269.11 61.03 o 4 -5 1 13272.26 13021.91 228.11 o 5 -5 1 1948.39 1828.99 76.56 o 6 -5 1 3.16 11.32 14.30 o 7 -5 1 6.75 4.53 17.12 o 8 -5 1 4039.94 3865.58 325.65 o 9 -5 1 875.10 738.46 107.56 o 10 -5 1 250.07 334.18 86.23 o 11 -5 1 15.47 11.50 39.32 o -9 -4 1 811.24 736.23 124.25 o -7 -4 1 3084.20 3106.45 193.79 o -6 -4 1 663.64 490.51 84.56 o -5 -4 1 3114.20 2561.05 153.92 o -4 -4 1 1044.12 1056.17 130.28 o -3 -4 1 6464.55 6564.79 434.14 o -2 -4 1 5946.36 5946.99 478.55 o -1 -4 1 8144.57 9195.99 118.59 o 0 -4 1 6616.52 6797.98 335.35 o 1 -4 1 35604.16 37704.89 225.03 o 2 -4 1 1437.65 1369.95 35.61 o 3 -4 1 1867.71 1921.37 45.59 o 4 -4 1 141.44 109.15 16.46 o 5 -4 1 13430.74 13783.85 270.38 o 6 -4 1 1501.35 1560.74 61.89 o 7 -4 1 321.34 346.23 58.23 o 8 -4 1 1464.68 1647.71 116.65 o 9 -4 1 7151.98 6925.59 282.62 o 10 -4 1 238.08 185.45 69.54 o 11 -4 1 104.75 129.44 61.75 o -9 -3 1 578.41 541.51 108.12 o -8 -3 1 644.03 701.18 108.12 o -7 -3 1 16.94 1.30 27.45 o -6 -3 1 1806.01 1517.71 120.36 o -5 -3 1 643.69 559.50 76.78 o -4 -3 1 1588.56 1724.11 172.65 o -3 -3 1 72.24 78.05 25.13 o -2 -3 1 22001.25 22879.62 2346.58 o -1 -3 1 391.56 424.64 40.89 o 0 -3 1 58894.33 66082.57 969.16 o 1 -3 1 5228.71 5845.22 166.16 o 2 -3 1 50802.36 48582.39 459.91 o 3 -3 1 27.70 47.47 11.03 o 4 -3 1 83.57 119.66 17.96 o 5 -3 1 9541.81 10079.73 145.54 o 6 -3 1 10099.38 10218.58 359.49 o 7 -3 1 474.88 457.18 42.53 o 8 -3 1 49.66 72.09 29.83 o 9 -3 1 3555.98 3837.12 189.90 o 10 -3 1 1177.47 1181.31 129.44 o 11 -3 1 238.95 306.18 86.05 o -10 -2 1 556.88 674.85 119.61 o -9 -2 1 1872.48 1724.30 152.44 o -8 -2 1 1211.42 1061.88 112.57 o -7 -2 1 512.09 466.03 80.48 o -6 -2 1 2700.60 2459.79 145.02 o -5 -2 1 2930.54 2515.06 134.26 o -4 -2 1 1002.43 863.26 71.95 o -3 -2 1 426.58 385.74 31.91 o -2 -2 1 4581.40 4487.64 502.47 o -1 -2 1 19913.27 19615.08 2054.22 o 0 -2 1 2176.29 1886.30 76.68 o 1 -2 1 101.96 86.98 17.43 o 2 -2 1 3269.39 3461.03 94.58 o 3 -2 1 2899.51 2612.17 141.13 o 4 -2 1 9009.14 9462.34 352.35 o 5 -2 1 293.01 285.65 29.91 o 6 -2 1 13287.83 13310.40 271.87 o 7 -2 1 6.09 38.94 27.26 o 8 -2 1 2284.16 2540.38 104.04 o 9 -2 1 61.44 64.13 31.26 o -11 -1 1 1.67 -1.48 49.33 o -10 -1 1 191.00 260.37 79.37 o -9 -1 1 3808.23 3986.22 218.46 o -8 -1 1 4403.90 4419.06 212.90 o -7 -1 1 1.31 -4.08 22.62 o -6 -1 1 149.13 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