#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/27/2222749.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_2222749_Fobs loop_ _publ_author_name 'Zhao, Ling-Zhi' 'He, Rui-Xia' 'Zhong, Qiu-Gui' 'Zeng, Rong-Hua' 'Lu, Dong-Sheng' _publ_section_title ; Poly[[hemi-\m~4~-oxalato-hemi-\m~2~-oxalato-bis(\m~3~-pyrazine-2-carboxylato)erbium(III)silver(I)] monohydrate] ; _journal_coeditor_code HY2207 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1018 _journal_page_last m1019 _journal_volume 65 _journal_year 2009 _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 95.397 _cell_angle_gamma 90.000 _cell_length_a 10.0482 _cell_length_b 18.3968 _cell_length_c 8.0371 _exptl_crystal_F_000 1180.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file hy2207Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 434.32 _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 1 0 0 15943.85 17007.04 204.92 o 2 0 0 45.22 -38.77 32.32 o 3 0 0 11710.46 11486.08 132.71 o 4 0 0 98264.16 96756.18 909.64 o 5 0 0 4005.44 3672.12 68.30 o 6 0 0 29400.00 29445.76 324.68 o 7 0 0 6036.96 6166.70 156.58 o 8 0 0 20556.11 21061.06 359.53 o 9 0 0 2089.60 2016.32 104.19 o 10 0 0 17711.73 18475.04 463.04 o 11 0 0 3689.53 3397.33 186.07 o 1 1 0 7326.17 7686.67 83.57 o 2 1 0 28427.05 29273.18 202.28 o 3 1 0 3648.66 3244.50 41.08 o 4 1 0 14859.17 14310.44 118.70 o 5 1 0 12463.55 13109.97 115.94 o 6 1 0 27651.47 28552.73 243.80 o 7 1 0 939.89 936.71 48.10 o 8 1 0 4836.10 4633.39 101.82 o 9 1 0 3621.26 3592.06 96.53 o 10 1 0 2952.13 2957.92 116.36 o 11 1 0 588.99 510.99 77.95 o 0 2 0 36328.41 38249.61 599.00 o 1 2 0 2299.41 2517.67 36.48 o 2 2 0 571.90 718.15 18.99 o 3 2 0 6008.81 5715.90 56.75 o 4 2 0 22880.24 23068.67 193.30 o 5 2 0 2354.19 2437.10 100.14 o 6 2 0 4660.01 4708.21 61.97 o 7 2 0 181.59 205.21 27.88 o 8 2 0 1564.65 1689.96 63.65 o 9 2 0 69.78 50.27 27.20 o 10 2 0 3132.04 3114.10 119.41 o 11 2 0 154.64 111.60 39.51 o 1 3 0 9616.21 9934.63 109.24 o 2 3 0 83448.42 80950.66 755.87 o 3 3 0 69.91 120.62 9.71 o 4 3 0 6143.21 5843.89 81.08 o 5 3 0 5841.26 5808.08 67.84 o 6 3 0 39514.06 39385.03 303.46 o 7 3 0 4760.28 4443.68 93.31 o 8 3 0 21826.90 21957.42 290.57 o 9 3 0 5804.08 5691.93 137.35 o 10 3 0 4396.45 4661.00 146.56 o 11 3 0 997.89 941.90 114.92 o 1 4 0 267.88 498.20 20.60 o 2 4 0 675.36 622.57 24.65 o 3 4 0 5982.04 5688.20 70.49 o 4 4 0 37580.69 36750.09 287.21 o 5 4 0 4286.43 4459.10 58.56 o 6 4 0 5831.32 5574.11 83.61 o 7 4 0 11841.77 11908.99 223.34 o 8 4 0 15416.06 15457.82 227.14 o 9 4 0 1051.15 1049.13 70.46 o 10 4 0 3857.33 3818.11 133.61 o 11 4 0 4909.84 5261.50 166.20 o 1 5 0 9759.82 9184.01 112.47 o 2 5 0 1543.42 1416.82 42.93 o 3 5 0 5790.30 5848.38 73.97 o 4 5 0 9597.47 9031.15 115.55 o 5 5 0 8238.44 7751.58 89.09 o 6 5 0 515.09 580.46 25.14 o 7 5 0 125.47 102.81 23.72 o 8 5 0 232.20 202.10 36.73 o 9 5 0 4330.77 4284.12 133.15 o 10 5 0 220.83 195.79 43.59 o 11 5 0 1268.75 1249.24 86.63 o 0 6 0 188632.84 186230.08 2973.04 o 1 6 0 17350.42 18126.85 270.63 o 2 6 0 573.13 700.55 37.97 o 3 6 0 3168.05 3683.97 56.71 o 4 6 0 23496.22 22823.14 218.61 o 5 6 0 1819.81 1842.94 39.60 o 6 6 0 11937.29 12041.06 128.68 o 7 6 0 1830.80 1805.98 77.80 o 8 6 0 12887.86 12771.69 474.96 o 9 6 0 2269.04 2393.86 161.95 o 10 6 0 6619.26 6901.08 248.65 o 11 6 0 432.26 420.37 69.57 o 1 7 0 50860.14 49264.98 571.98 o 2 7 0 47413.18 46118.76 796.77 o 3 7 0 21806.08 21089.92 239.55 o 4 7 0 205.60 170.20 26.05 o 5 7 0 15643.04 14696.64 162.80 o 6 7 0 21369.01 21007.54 220.93 o 7 7 0 1365.10 1192.26 65.25 o 8 7 0 1724.70 1662.99 110.82 o 9 7 0 11452.53 11853.23 487.16 o 10 7 0 7531.43 7678.80 338.62 o 11 7 0 135.94 73.16 45.63 o 0 8 0 483.88 406.04 41.72 o 1 8 0 17907.56 17235.13 238.25 o 2 8 0 217.62 216.12 24.13 o 3 8 0 29522.10 28274.02 310.03 o 4 8 0 691.84 667.22 27.52 o 5 8 0 1803.47 1722.46 45.40 o 6 8 0 357.17 432.83 27.98 o 7 8 0 23458.05 23446.06 359.11 o 8 8 0 3476.35 3465.47 135.60 o 9 8 0 18.26 44.13 41.16 o 10 8 0 8.78 16.24 30.37 o 11 8 0 3804.09 4033.02 149.68 o 1 9 0 85.25 97.31 20.02 o 2 9 0 15253.16 14290.17 215.25 o 3 9 0 38.91 89.92 20.73 o 4 9 0 245.87 317.54 55.10 o 5 9 0 123.91 115.64 22.95 o 6 9 0 7713.57 7418.75 113.87 o 7 9 0 1179.61 1204.33 71.90 o 8 9 0 4761.43 4880.10 141.63 o 9 9 0 166.11 125.50 37.55 o 10 9 0 870.97 864.92 73.55 o 0 10 0 69725.16 72209.90 1184.04 o 1 10 0 11940.12 11385.28 185.96 o 2 10 0 118.48 80.92 20.53 o 3 10 0 24602.40 23681.96 330.50 o 4 10 0 22737.20 21904.57 317.25 o 5 10 0 1438.96 1440.12 66.51 o 6 10 0 4201.94 3800.43 112.64 o 7 10 0 17713.94 17131.33 294.19 o 8 10 0 8908.50 9130.15 205.92 o 9 10 0 9.33 -8.97 27.57 o 10 10 0 2353.97 2396.37 147.89 o 1 11 0 38181.80 38050.90 484.60 o 2 11 0 3174.09 3164.42 140.81 o 3 11 0 5510.78 4648.71 113.65 o 4 11 0 22.93 28.43 20.72 o 5 11 0 32998.08 32355.10 447.16 o 6 11 0 4248.19 4370.41 124.80 o 7 11 0 462.82 436.27 48.97 o 8 11 0 61.03 61.18 30.71 o 9 11 0 11560.70 11604.12 251.29 o 10 11 0 2799.04 2929.99 125.70 o 0 12 0 17104.93 17986.49 386.67 o 1 12 0 9047.25 9140.71 172.53 o 2 12 0 6.45 33.34 28.31 o 3 12 0 2649.74 2598.07 86.15 o 4 12 0 698.70 581.78 99.65 o 5 12 0 2.57 13.25 46.47 o 6 12 0 647.46 604.87 52.68 o 7 12 0 735.54 605.85 56.06 o 8 12 0 750.53 641.16 168.19 o 9 12 0 290.90 321.69 53.52 o 10 12 0 261.78 226.68 50.24 o 1 13 0 16043.34 17152.26 271.84 o 2 13 0 5450.93 5178.39 128.41 o 3 13 0 6052.03 5744.69 186.07 o 4 13 0 52.87 73.70 34.27 o 5 13 0 14658.46 14413.42 256.47 o 6 13 0 6954.63 6783.62 166.71 o 7 13 0 142.25 196.64 40.74 o 8 13 0 1593.93 1425.83 85.77 o 9 13 0 6551.88 7351.32 198.58 o 0 14 0 9676.86 9814.83 271.00 o 1 14 0 20247.71 20506.84 317.80 o 2 14 0 11.77 -6.16 21.01 o 3 14 0 29073.81 29203.44 341.00 o 4 14 0 6954.38 7210.05 165.73 o 5 14 0 3080.81 2752.28 102.01 o 6 14 0 101.51 86.31 32.24 o 7 14 0 26027.81 25861.21 412.02 o 8 14 0 7057.59 7337.24 192.42 o 9 14 0 32.37 39.73 34.76 o 1 15 0 2631.93 2911.59 101.01 o 2 15 0 2083.05 2057.06 86.26 o 3 15 0 4748.29 4248.62 124.92 o 4 15 0 15.20 55.87 27.63 o 5 15 0 6469.59 5910.17 260.11 o 6 15 0 1900.87 2143.19 96.99 o 7 15 0 302.36 248.78 46.25 o 8 15 0 206.53 162.12 59.32 o 0 16 0 4924.19 4725.72 190.54 o 1 16 0 1163.60 1236.84 71.05 o 2 16 0 214.45 222.40 39.67 o 3 16 0 3421.30 3406.54 115.02 o 4 16 0 270.63 277.57 39.32 o 5 16 0 4.72 9.51 26.57 o 6 16 0 138.19 79.31 34.75 o 7 16 0 4095.63 4078.19 141.34 o 8 16 0 1058.43 1218.34 126.56 o 1 17 0 21042.00 22487.89 376.15 o 2 17 0 6081.97 6349.17 231.98 o 3 17 0 6427.40 6265.77 164.87 o 4 17 0 34.13 25.66 32.04 o 5 17 0 17892.75 17417.43 315.56 o 6 17 0 5347.84 5515.89 225.46 o 7 17 0 538.66 390.67 55.94 o 0 18 0 3713.81 4240.71 193.89 o 1 18 0 9825.94 10017.10 231.43 o 2 18 0 464.32 477.72 56.10 o 3 18 0 7660.36 7472.90 473.09 o 4 18 0 6166.24 6697.75 179.12 o 5 18 0 1723.54 1620.61 90.88 o 6 18 0 196.78 212.17 45.98 o 1 19 0 724.13 772.36 85.31 o 2 19 0 1517.88 1697.43 92.26 o 3 19 0 185.67 178.57 47.03 o 4 19 0 940.52 937.25 74.47 o 5 19 0 124.97 192.36 45.40 o 6 19 0 2.37 28.36 27.57 o 0 20 0 2091.72 2359.69 156.83 o 1 20 0 4106.38 4443.86 150.76 o 2 20 0 35.15 53.42 38.19 o 3 20 0 5225.79 5807.12 204.04 o 4 20 0 1609.07 1729.31 98.44 o 5 20 0 947.62 756.28 73.41 o 1 21 0 3416.86 3831.89 144.56 o 2 21 0 5792.69 6251.88 185.40 o 3 21 0 1834.07 1894.17 104.14 o 0 22 0 1072.63 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35.00 o -4 2 1 56607.89 55731.19 463.11 o -3 2 1 60336.80 59155.62 482.52 o -2 2 1 22366.47 22898.85 235.93 o -1 2 1 10152.32 10551.03 97.56 o 0 2 1 32815.28 34721.82 282.51 o 1 2 1 83806.53 84694.03 694.36 o 2 2 1 10438.42 10622.39 94.00 o 3 2 1 55148.30 53543.84 449.68 o 4 2 1 10059.21 9732.07 116.56 o 5 2 1 6481.07 5883.53 90.61 o 6 2 1 4192.98 3966.82 78.63 o 7 2 1 37074.40 36697.65 367.03 o 8 2 1 978.44 896.75 47.40 o 9 2 1 10.69 8.40 22.75 o 10 2 1 3006.93 3202.39 97.17 o 11 2 1 16040.71 16042.57 275.07 o -11 3 1 567.58 651.73 67.49 o -10 3 1 867.06 846.23 68.15 o -9 3 1 852.40 807.98 61.90 o -8 3 1 89.75 63.78 26.56 o -7 3 1 3975.92 3960.11 85.96 o -6 3 1 1880.26 1809.85 50.36 o -5 3 1 421.01 430.72 31.04 o -4 3 1 414.95 342.28 18.48 o -3 3 1 4429.86 4284.01 59.22 o -2 3 1 7491.17 7096.10 87.08 o -1 3 1 1602.81 1833.39 34.04 o 0 3 1 0.25 31.80 18.06 o 1 3 1 9001.52 9280.65 92.21 o 2 3 1 12735.06 12183.79 120.64 o 3 3 1 148.35 190.25 14.89 o 4 3 1 1473.57 1577.37 40.50 o 5 3 1 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