#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230484.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_2230484_Fobs loop_ _publ_author_name 'Gao, Zhu-Qing' 'Lv, Dong-Yu' 'Gu, Jin-Zhong' 'Li, Hong-Jin' _publ_section_title ; Poly[[triaqua(\m~3~-4-oxidopyridine-2,6-dicarboxylato)holmium(III)] monohydrate] ; _journal_coeditor_code SJ5136 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m740 _journal_volume 67 _journal_year 2011 _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 105.386 _cell_angle_gamma 90.000 _cell_length_a 9.8791 _cell_length_b 7.5571 _cell_length_c 15.3856 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file sj5136Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.92 _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 43399.00 41418.95 748.14 o 4 0 0 27467.25 26664.13 514.36 o 6 0 0 22378.48 21967.94 456.49 o 8 0 0 25576.17 26391.39 733.17 o 10 0 0 16869.94 17324.26 587.60 o 1 1 0 18511.07 20336.25 489.15 o 2 1 0 11.44 30.68 7.91 o 3 1 0 1034.37 850.36 64.01 o 4 1 0 2363.65 2459.17 112.89 o 5 1 0 4590.67 4478.00 91.70 o 6 1 0 1342.81 1261.50 55.98 o 7 1 0 4043.91 4166.85 99.76 o 8 1 0 44.29 59.62 20.26 o 9 1 0 3474.73 3379.21 114.49 o 10 1 0 225.56 189.81 39.60 o 11 1 0 2703.81 2676.40 191.45 o 1 2 0 26485.98 29747.76 456.51 o 2 2 0 42110.92 46166.64 591.24 o 3 2 0 58.53 62.66 20.84 o 4 2 0 20401.54 20649.04 291.23 o 5 2 0 150.66 140.74 18.31 o 6 2 0 8648.85 8733.18 155.51 o 7 2 0 677.72 711.34 41.58 o 8 2 0 6020.37 5751.95 151.57 o 9 2 0 293.96 269.91 40.89 o 10 2 0 3309.52 3447.70 159.98 o 11 2 0 1.87 -49.81 33.21 o 1 3 0 21218.08 20824.55 333.93 o 2 3 0 9091.74 9423.21 171.80 o 3 3 0 31077.96 31276.78 422.26 o 4 3 0 10.90 -8.55 8.57 o 5 3 0 22900.58 23044.30 333.34 o 6 3 0 13.35 5.86 13.55 o 7 3 0 25894.58 25983.75 447.79 o 8 3 0 0.84 7.26 18.16 o 9 3 0 7924.89 8071.03 199.01 o 10 3 0 35.43 -1.44 49.09 o 0 4 0 7483.40 7882.87 278.55 o 1 4 0 46.20 36.16 19.55 o 2 4 0 277.92 313.37 48.40 o 3 4 0 2220.29 2346.65 61.75 o 4 4 0 2112.08 2204.23 69.82 o 5 4 0 130.03 134.85 22.95 o 6 4 0 1484.31 1619.00 88.11 o 7 4 0 291.23 285.85 36.42 o 8 4 0 1323.45 1438.41 113.01 o 9 4 0 1.39 3.38 30.64 o 10 4 0 305.95 245.06 56.64 o 1 5 0 9104.93 8795.37 313.14 o 2 5 0 232.26 234.01 28.24 o 3 5 0 13338.31 13477.19 254.52 o 4 5 0 179.40 181.41 23.43 o 5 5 0 11595.10 11518.80 200.79 o 6 5 0 393.30 409.92 42.38 o 7 5 0 8565.20 8811.48 206.88 o 8 5 0 257.98 184.65 57.63 o 9 5 0 5198.57 5456.40 316.06 o 0 6 0 19270.45 18487.29 593.93 o 1 6 0 1.75 5.94 23.64 o 2 6 0 21471.43 21054.94 446.29 o 3 6 0 41.43 44.44 19.03 o 4 6 0 10254.81 9963.26 185.12 o 5 6 0 138.03 178.01 31.51 o 6 6 0 9823.23 10292.46 412.56 o 7 6 0 1.23 0.03 21.75 o 8 6 0 7924.15 7746.69 377.54 o 1 7 0 216.20 246.48 82.91 o 2 7 0 59.80 31.71 34.99 o 3 7 0 35.23 30.57 27.46 o 4 7 0 97.42 118.76 27.91 o 5 7 0 434.89 449.74 57.83 o 6 7 0 58.01 28.29 36.91 o 7 7 0 215.71 126.25 45.98 o 0 8 0 11012.38 11547.20 454.32 o 1 8 0 11.50 10.81 43.98 o 2 8 0 7645.86 7640.08 246.08 o 3 8 0 6.46 33.53 47.62 o 4 8 0 6454.67 6507.52 443.41 o 5 8 0 129.44 93.26 31.65 o 1 9 0 3904.24 3966.63 252.46 o 2 9 0 44.50 -17.98 53.46 o -9 0 1 7.36 4.48 26.50 o -7 0 1 399.43 446.26 47.90 o -5 0 1 8431.66 8457.22 201.64 o -3 0 1 1753.41 1846.55 59.50 o -1 0 1 345.66 408.63 24.53 o 1 0 1 1350.22 1391.69 56.99 o 3 0 1 3556.57 3678.35 99.35 o 5 0 1 200.08 236.31 31.63 o 7 0 1 34.11 42.37 25.09 o 9 0 1 10.45 28.67 44.71 o 11 0 1 75.03 186.64 73.88 o -11 1 1 10166.64 10371.25 450.88 o -10 1 1 449.99 355.21 86.37 o -9 1 1 15674.89 15876.70 270.01 o -8 1 1 0.84 4.65 17.29 o -7 1 1 19922.48 20061.30 305.91 o -6 1 1 1516.02 1523.48 87.40 o -5 1 1 45177.26 47480.38 625.91 o -4 1 1 3707.74 3892.85 75.69 o -3 1 1 22489.70 22656.59 444.02 o -2 1 1 522.84 546.42 18.60 o -1 1 1 78356.98 84432.27 7153.49 o 0 1 1 844.41 852.69 35.09 o 1 1 1 57614.88 65491.64 1678.37 o 2 1 1 11643.50 11922.81 167.00 o 3 1 1 43706.80 44847.52 579.53 o 4 1 1 2.41 7.14 9.02 o 5 1 1 25005.42 24189.65 344.18 o 6 1 1 12.62 -5.07 12.47 o 7 1 1 23118.73 22914.95 345.34 o 8 1 1 8.92 12.09 39.07 o 9 1 1 14291.47 14564.41 409.07 o 10 1 1 7.61 -33.07 53.94 o 11 1 1 5159.25 5182.74 280.45 o -11 2 1 12.03 23.97 38.07 o -10 2 1 4761.99 4980.04 464.32 o -9 2 1 0.78 30.17 31.73 o -8 2 1 10632.42 10414.64 302.77 o -7 2 1 813.23 850.32 44.41 o -6 2 1 26509.30 25998.65 372.37 o -5 2 1 141.25 140.27 18.03 o -4 2 1 18892.47 18351.05 261.68 o -3 2 1 68.99 66.69 11.00 o -2 2 1 15457.40 15432.67 258.73 o -1 2 1 195.30 203.40 15.26 o 0 2 1 18713.95 19482.64 364.74 o 1 2 1 2759.36 2912.90 115.51 o 2 2 1 57893.00 63275.56 843.90 o 3 2 1 4373.87 4452.89 123.07 o 4 2 1 18298.57 18392.39 264.82 o 5 2 1 68.32 93.21 16.31 o 6 2 1 10124.93 10167.42 175.53 o 7 2 1 22.75 13.00 18.77 o 8 2 1 8925.85 8991.67 216.81 o 9 2 1 163.56 154.93 36.05 o 10 2 1 7260.68 7214.13 193.44 o 11 2 1 33.17 -7.29 52.49 o -11 3 1 469.22 512.08 76.62 o -10 3 1 6.43 -31.96 28.96 o -9 3 1 1506.01 1514.41 102.74 o -8 3 1 845.69 833.61 55.61 o -7 3 1 188.40 183.88 36.57 o -6 3 1 180.58 205.25 23.94 o -5 3 1 54.24 69.05 24.34 o -4 3 1 374.97 356.46 23.96 o -3 3 1 14567.36 15160.45 259.27 o -2 3 1 2418.30 2579.94 67.16 o -1 3 1 458.77 414.40 31.27 o 0 3 1 3032.58 3186.12 75.03 o 1 3 1 2893.32 2999.09 72.20 o 2 3 1 458.24 444.56 26.94 o 3 3 1 46.21 74.05 17.10 o 4 3 1 7.27 13.28 10.47 o 5 3 1 2193.86 2218.58 62.33 o 6 3 1 1415.03 1365.68 62.85 o 7 3 1 319.89 290.84 39.88 o 8 3 1 134.59 50.01 23.88 o 9 3 1 439.93 476.32 51.10 o 10 3 1 36.50 60.72 51.76 o -10 4 1 7682.75 8159.17 268.73 o -9 4 1 259.22 261.85 52.93 o -8 4 1 16361.38 16337.93 405.38 o -7 4 1 88.79 70.11 23.15 o -6 4 1 16272.02 16231.34 258.66 o -5 4 1 406.77 407.82 33.30 o -4 4 1 19796.64 19763.97 292.07 o -3 4 1 171.75 148.31 21.17 o -2 4 1 27272.72 26518.58 430.39 o -1 4 1 144.13 140.41 26.52 o 0 4 1 34906.97 35660.67 698.34 o 1 4 1 33.88 36.31 15.91 o 2 4 1 43904.12 45668.12 704.99 o 3 4 1 4132.35 4094.54 87.56 o 4 4 1 13209.63 13325.30 213.24 o 5 4 1 35.78 97.55 46.68 o 6 4 1 16563.00 16525.22 312.23 o 7 4 1 189.86 208.82 34.88 o 8 4 1 10612.25 10595.95 238.80 o 9 4 1 0.72 31.68 27.01 o 10 4 1 7636.83 7533.66 257.99 o -9 5 1 5735.47 5520.63 376.09 o -8 5 1 377.43 340.20 59.92 o -7 5 1 3682.13 3881.38 121.34 o -6 5 1 2.63 0.97 15.30 o -5 5 1 7127.73 7338.38 144.72 o -4 5 1 513.64 543.59 35.24 o -3 5 1 9369.38 9203.52 190.01 o -2 5 1 247.90 234.96 38.87 o -1 5 1 6483.46 6543.82 185.31 o 0 5 1 39.01 53.61 23.25 o 1 5 1 17661.83 17655.38 311.43 o 2 5 1 193.01 260.48 29.68 o 3 5 1 11464.67 11628.40 195.42 o 4 5 1 1763.40 1698.08 58.25 o 5 5 1 7495.63 7283.89 205.52 o 6 5 1 51.91 15.83 27.79 o 7 5 1 6847.87 6530.24 172.46 o 8 5 1 7.06 10.48 23.01 o 9 5 1 4169.62 4261.75 269.65 o -8 6 1 766.91 838.77 131.98 o -7 6 1 34.55 20.34 30.29 o -6 6 1 3720.19 3641.17 134.27 o -5 6 1 3.53 3.45 13.99 o -4 6 1 2205.75 2239.44 72.51 o -3 6 1 260.93 249.33 33.09 o -2 6 1 3292.01 3174.15 126.79 o -1 6 1 443.87 429.86 50.13 o 0 6 1 2626.99 2443.49 107.29 o 1 6 1 29.90 35.25 27.53 o 2 6 1 2068.20 2011.15 77.00 o 3 6 1 549.34 522.46 76.75 o 4 6 1 7070.98 7078.24 174.08 o 5 6 1 35.81 21.32 19.56 o 6 6 1 1569.32 1498.21 77.08 o 7 6 1 0.29 -9.66 21.34 o 8 6 1 755.72 889.30 91.52 o -7 7 1 7151.49 6959.82 371.95 o -6 7 1 0.57 12.52 28.51 o -5 7 1 9034.90 9385.75 572.01 o -4 7 1 3.50 20.67 17.26 o -3 7 1 12103.15 12037.33 325.01 o -2 7 1 8.81 40.97 29.34 o -1 7 1 14271.37 14610.96 365.59 o 0 7 1 576.95 518.04 61.05 o 1 7 1 15629.72 15591.53 512.57 o 2 7 1 89.50 32.71 30.69 o 3 7 1 11068.75 10892.63 244.22 o 4 7 1 60.64 46.83 24.51 o 5 7 1 15348.60 15110.27 316.02 o 6 7 1 35.69 9.04 23.82 o 7 7 1 7070.83 6919.97 195.71 o -5 8 1 514.43 453.83 70.16 o -4 8 1 1404.48 1347.11 137.59 o -3 8 1 1.41 -45.68 40.82 o -2 8 1 1812.99 1837.28 112.43 o -1 8 1 2.79 3.85 33.44 o 0 8 1 2759.71 2934.09 300.38 o 1 8 1 47.43 66.16 37.57 o 2 8 1 1576.17 1626.29 167.95 o 3 8 1 0.17 1.36 31.99 o 4 8 1 1004.60 1031.79 95.94 o 5 8 1 286.91 166.80 45.00 o -2 9 1 25.44 33.53 57.35 o -1 9 1 3030.37 2953.59 241.08 o 0 9 1 148.03 99.74 48.25 o 1 9 1 1424.97 1530.39 168.31 o -10 0 2 12519.75 13225.14 504.70 o -8 0 2 24596.56 24275.71 516.82 o -6 0 2 48427.21 48967.38 1289.06 o -4 0 2 42641.59 42471.64 1335.11 o -2 0 2 45374.38 44658.63 1164.96 o 0 0 2 44141.87 40626.77 997.77 o 2 0 2 35752.38 33432.90 875.62 o 4 0 2 34405.39 33359.21 638.68 o 6 0 2 19712.01 19197.29 434.04 o 8 0 2 21300.94 21042.99 663.88 o 10 0 2 14983.78 15398.53 553.26 o -11 1 2 1806.44 1834.20 181.71 o -10 1 2 142.92 137.12 36.35 o -9 1 2 3139.68 3103.52 107.85 o -8 1 2 347.92 395.84 35.22 o -7 1 2 4898.28 4916.39 107.79 o -6 1 2 1618.87 1663.46 52.89 o -5 1 2 5138.34 4927.37 94.28 o -4 1 2 1.82 11.83 8.37 o -3 1 2 9975.27 9917.71 143.92 o -2 1 2 85.42 81.17 16.41 o -1 1 2 8380.71 8733.55 143.05 o 0 1 2 1106.79 1184.26 40.12 o 1 1 2 17429.06 17985.79 340.37 o 2 1 2 1639.58 1570.77 72.24 o 3 1 2 21182.04 21900.75 299.84 o 4 1 2 3326.54 3424.23 100.84 o 5 1 2 4396.61 4254.07 90.70 o 6 1 2 231.40 261.40 26.66 o 7 1 2 1851.48 1839.82 102.54 o 8 1 2 5.46 35.63 22.53 o 9 1 2 4276.08 4002.70 167.47 o 10 1 2 19.31 3.79 46.17 o 11 1 2 2052.31 2035.33 294.18 o -11 2 2 28.00 38.88 56.37 o -10 2 2 5522.97 5279.61 235.68 o -9 2 2 62.23 64.18 35.16 o -8 2 2 6739.77 6638.24 139.07 o -7 2 2 141.03 178.39 23.59 o -6 2 2 10835.27 10565.51 176.05 o -5 2 2 70.29 49.06 12.57 o -4 2 2 35051.67 36676.72 485.65 o -3 2 2 814.42 834.47 44.35 o -2 2 2 11562.92 11892.57 264.15 o -1 2 2 1243.05 1252.38 38.68 o 0 2 2 5639.99 5381.93 100.78 o 1 2 2 2232.89 2308.70 46.27 o 2 2 2 7300.26 6747.20 107.57 o 3 2 2 1192.75 1189.25 38.71 o 4 2 2 16668.09 16710.90 245.16 o 5 2 2 7.69 -3.42 10.62 o 6 2 2 10717.93 10227.19 333.23 o 7 2 2 588.15 555.33 47.33 o 8 2 2 6633.64 6722.20 172.11 o 9 2 2 282.01 272.97 46.63 o 10 2 2 3386.32 3833.96 165.61 o -11 3 2 7551.62 8112.50 401.26 o -10 3 2 39.03 62.82 39.60 o -9 3 2 14047.49 13391.35 353.60 o -8 3 2 3.46 -0.72 18.30 o -7 3 2 17896.66 18156.93 283.11 o -6 3 2 1.74 3.04 11.45 o -5 3 2 21760.34 21075.74 382.83 o -4 3 2 12.60 16.12 10.24 o -3 3 2 39604.94 41948.92 670.63 o -2 3 2 11.41 29.97 10.02 o -1 3 2 33321.95 34634.09 669.28 o 0 3 2 750.82 781.59 60.26 o 1 3 2 60295.66 64904.73 1160.41 o 2 3 2 390.48 355.65 21.23 o 3 3 2 43524.23 46303.78 635.22 o 4 3 2 245.45 254.17 21.77 o 5 3 2 23694.24 23725.27 404.96 o 6 3 2 212.04 189.78 30.86 o 7 3 2 18244.10 17812.90 336.29 o 8 3 2 141.54 141.74 31.18 o 9 3 2 10970.87 10653.40 299.73 o 10 3 2 95.96 83.64 33.12 o -10 4 2 406.27 464.55 69.61 o -9 4 2 24.01 22.61 30.28 o -8 4 2 302.19 282.12 59.59 o -7 4 2 2.24 5.42 18.82 o -6 4 2 1083.65 1093.33 49.02 o -5 4 2 98.99 107.92 19.66 o -4 4 2 2934.64 2887.48 96.00 o -3 4 2 2764.31 2647.37 79.30 o -2 4 2 1884.01 1881.55 61.62 o -1 4 2 207.76 238.47 31.46 o 0 4 2 1009.73 1009.03 53.64 o 1 4 2 4.91 -0.11 18.19 o 2 4 2 3298.15 3402.79 109.75 o 3 4 2 894.27 854.31 36.78 o 4 4 2 1212.54 1168.35 44.98 o 5 4 2 115.97 110.20 24.83 o 6 4 2 848.27 949.81 70.26 o 7 4 2 135.54 103.89 28.19 o 8 4 2 606.31 663.95 57.08 o 9 4 2 0.33 -8.82 23.57 o -9 5 2 5087.69 4982.10 536.91 o -8 5 2 197.59 143.33 42.78 o -7 5 2 12355.56 11560.77 314.85 o -6 5 2 141.65 157.94 24.16 o -5 5 2 7387.54 7345.21 143.77 o -4 5 2 435.90 404.63 47.07 o -3 5 2 8713.02 8562.14 180.49 o -2 5 2 1955.32 1907.86 89.60 o -1 5 2 17052.51 17132.57 383.72 o 0 5 2 526.42 581.56 50.46 o 1 5 2 20530.84 20707.15 356.76 o 2 5 2 5.26 -1.16 12.89 o 3 5 2 18921.92 18958.65 289.90 o 4 5 2 486.76 535.96 44.54 o 5 5 2 10047.85 9735.57 215.23 o 6 5 2 43.67 29.10 21.53 o 7 5 2 7626.30 7719.60 195.08 o 8 5 2 19.72 -3.00 23.32 o 9 5 2 3397.14 3282.42 127.27 o -8 6 2 7984.65 8631.91 815.79 o -7 6 2 33.17 18.42 28.47 o -6 6 2 12880.62 12791.22 361.24 o -5 6 2 3.14 9.04 14.79 o -4 6 2 16324.81 16341.92 462.58 o -3 6 2 18.22 -3.46 22.84 o -2 6 2 9367.62 9159.45 352.82 o -1 6 2 439.84 519.94 54.04 o 0 6 2 13328.33 12803.16 569.66 o 1 6 2 308.80 309.87 34.33 o 2 6 2 15082.79 15463.45 293.40 o 3 6 2 620.28 599.27 61.12 o 4 6 2 18055.05 18073.29 345.22 o 5 6 2 28.21 34.12 22.95 o 6 6 2 6903.79 6931.60 184.26 o 7 6 2 13.82 2.00 22.44 o 8 6 2 5928.63 6282.28 184.38 o -7 7 2 145.66 171.24 48.35 o -6 7 2 1094.59 1114.55 93.71 o -5 7 2 39.51 55.21 33.05 o -4 7 2 29.21 16.48 51.27 o -3 7 2 19.19 41.55 31.63 o -2 7 2 1.10 17.98 38.39 o -1 7 2 179.03 318.90 50.71 o 0 7 2 218.32 242.26 54.22 o 1 7 2 77.19 115.54 41.80 o 2 7 2 11.17 30.89 26.50 o 3 7 2 39.50 16.78 22.74 o 4 7 2 80.33 57.58 29.55 o 5 7 2 2.28 20.94 25.41 o 6 7 2 2.09 1.64 23.45 o -5 8 2 24.71 40.84 34.80 o -4 8 2 7493.75 7382.03 380.19 o -3 8 2 0.67 -2.93 30.34 o -2 8 2 9048.36 8716.04 268.65 o -1 8 2 68.29 33.27 39.61 o 0 8 2 7975.33 7908.82 248.66 o 1 8 2 38.75 32.08 51.03 o 2 8 2 4565.75 4646.11 277.76 o 3 8 2 171.53 192.37 38.01 o 4 8 2 6571.70 6804.58 191.40 o 5 8 2 83.30 68.47 31.06 o -2 9 2 19.67 30.06 42.61 o -1 9 2 4702.06 4723.36 192.98 o 0 9 2 1.03 -29.16 52.97 o 1 9 2 2687.73 2424.58 202.66 o -11 0 3 207.86 286.39 86.06 o -9 0 3 20.40 51.51 43.25 o -7 0 3 309.75 377.36 89.53 o -5 0 3 6806.10 6840.72 167.25 o -3 0 3 59.12 36.78 11.18 o -1 0 3 6445.10 6307.26 189.92 o 1 0 3 108.25 118.04 14.49 o 3 0 3 8.06 19.15 13.22 o 5 0 3 20.80 26.65 18.71 o 7 0 3 0.43 10.81 23.49 o 9 0 3 2.50 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