#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212650.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_2212650_Fobs loop_ _publ_author_name 'Dong, Bao-Xia' 'Peng, Jun' _publ_section_title ; Poly[[tetraaqua-\m~2~-oxalato-bis(\m~3~-pyridine-3,4-dicarboxylato-\k^4^O,O':O'':O''')diyttrium(III)] trihydrate] ; _journal_coeditor_code NG2213 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m689 _journal_page_last m691 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.340 _cell_angle_beta 99.926 _cell_angle_gamma 105.293 _cell_length_a 5.9785 _cell_length_b 10.1376 _cell_length_c 11.1811 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file ng2213Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DSS in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.38 _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 32.86 26.91 1.91 o 2 0 0 554.28 587.98 19.04 o 3 0 0 3814.17 4153.48 101.93 o 4 0 0 1831.89 1956.98 99.43 o 5 0 0 97.00 110.01 9.59 o 6 0 0 420.29 417.62 22.68 o -7 1 0 186.30 167.11 9.44 o -6 1 0 26.76 22.59 4.74 o -5 1 0 829.45 847.89 50.06 o -4 1 0 4043.40 4426.51 164.68 o -3 1 0 227.42 269.95 12.39 o -2 1 0 249.71 330.04 12.99 o -1 1 0 1615.89 2072.45 73.24 o 1 1 0 1400.79 1434.22 185.14 o 2 1 0 2008.34 2214.29 171.10 o 3 1 0 389.79 405.91 24.47 o 4 1 0 76.37 85.59 5.35 o 5 1 0 480.00 465.14 28.12 o 6 1 0 685.83 682.08 76.00 o -7 2 0 22.17 29.87 7.69 o -6 2 0 593.69 631.17 41.69 o -5 2 0 380.64 447.65 22.82 o -4 2 0 2.23 5.24 2.30 o -3 2 0 5157.93 6103.67 228.69 o -2 2 0 86.40 93.77 3.96 o -1 2 0 887.41 937.58 60.92 o 0 2 0 1609.83 1856.48 8.19 o 1 2 0 1308.80 1222.72 264.96 o 2 2 0 3308.60 3435.22 477.97 o 3 2 0 62.33 62.37 5.11 o 4 2 0 1422.18 1483.87 182.75 o 5 2 0 723.86 711.31 98.92 o 6 2 0 5.21 4.60 5.92 o -7 3 0 400.50 397.73 15.46 o -6 3 0 89.65 69.89 10.69 o -5 3 0 23.29 25.62 3.48 o -4 3 0 2599.68 2932.18 111.31 o -3 3 0 618.09 658.99 28.54 o -2 3 0 1105.37 1297.38 75.81 o -1 3 0 521.42 523.58 7.83 o 0 3 0 4578.68 4531.28 581.28 o 1 3 0 731.79 775.78 103.82 o 2 3 0 35.48 29.25 4.77 o 3 3 0 1221.11 1172.20 213.02 o 4 3 0 102.49 101.16 10.50 o 5 3 0 81.73 79.68 12.03 o 6 3 0 91.47 106.80 13.08 o -7 4 0 66.27 39.15 11.08 o -6 4 0 49.48 52.13 9.93 o -5 4 0 439.28 449.95 33.90 o -4 4 0 24.71 26.98 3.98 o -3 4 0 429.09 518.66 25.75 o -2 4 0 1149.70 1198.65 67.98 o -1 4 0 475.41 507.12 97.87 o 0 4 0 2311.31 2703.06 45.45 o 1 4 0 1552.72 1749.23 271.58 o 2 4 0 673.93 640.64 157.45 o 3 4 0 3.48 1.82 3.97 o 4 4 0 644.79 621.13 91.28 o 5 4 0 226.64 202.39 47.74 o -7 5 0 349.86 312.22 20.05 o -6 5 0 765.22 712.09 24.06 o -5 5 0 82.74 92.12 7.02 o -4 5 0 853.45 846.77 26.54 o -3 5 0 2241.73 2330.21 155.16 o -2 5 0 1669.30 1905.98 25.59 o -1 5 0 533.81 663.12 76.49 o 0 5 0 2078.92 2169.69 380.02 o 1 5 0 421.81 441.71 70.93 o 2 5 0 8.70 10.48 3.91 o 3 5 0 104.72 102.35 21.48 o 4 5 0 478.24 446.18 88.99 o 5 5 0 34.14 37.64 7.83 o -7 6 0 158.11 154.87 16.23 o -6 6 0 44.49 36.64 6.35 o -5 6 0 787.58 785.49 62.06 o -4 6 0 978.83 1017.87 72.85 o -3 6 0 21.94 19.19 3.71 o -2 6 0 610.30 635.93 96.34 o -1 6 0 1381.43 1374.87 192.11 o 0 6 0 353.13 414.00 13.08 o 1 6 0 638.00 705.22 17.19 o 2 6 0 700.49 692.42 170.24 o 3 6 0 621.99 595.02 145.13 o 4 6 0 71.29 61.52 14.80 o -6 7 0 558.66 526.17 23.97 o -5 7 0 697.87 649.09 38.29 o -4 7 0 179.17 171.73 16.42 o -3 7 0 616.14 606.16 47.74 o -2 7 0 982.22 925.41 168.81 o -1 7 0 532.59 523.14 142.55 o 0 7 0 357.25 374.70 57.25 o 1 7 0 1187.81 1166.41 340.67 o 2 7 0 813.68 816.00 213.21 o 3 7 0 123.42 116.33 26.07 o 4 7 0 356.66 327.64 96.44 o -6 8 0 245.17 242.84 21.10 o -5 8 0 6.61 5.70 4.99 o -4 8 0 824.42 794.16 99.78 o -3 8 0 693.56 689.68 89.08 o -2 8 0 6.98 8.78 3.89 o -1 8 0 343.50 334.86 95.77 o 0 8 0 521.07 476.85 133.19 o 1 8 0 480.16 495.30 126.61 o 2 8 0 168.85 163.77 36.38 o 3 8 0 312.41 311.18 80.49 o -6 9 0 115.56 108.95 9.71 o -5 9 0 353.84 346.18 14.13 o -4 9 0 832.15 785.27 78.01 o -3 9 0 50.13 48.61 6.05 o -2 9 0 1538.91 1449.40 342.68 o -1 9 0 583.49 522.39 112.86 o 0 9 0 179.23 134.82 11.84 o 1 9 0 37.13 28.64 8.78 o 2 9 0 551.59 584.72 140.93 o -5 10 0 80.93 67.87 8.07 o -4 10 0 238.17 220.33 15.47 o -3 10 0 100.34 88.35 10.31 o -2 10 0 1460.34 1310.72 303.15 o -1 10 0 228.24 229.34 48.79 o 0 10 0 237.99 169.38 14.70 o 1 10 0 159.30 118.01 14.13 o -5 11 0 461.29 411.77 36.00 o -4 11 0 268.72 247.04 12.13 o -3 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o -4 -5 1 562.73 546.62 105.79 o -3 -5 1 657.76 633.35 128.99 o -2 -5 1 140.01 123.97 31.51 o -1 -5 1 839.49 852.80 124.77 o 0 -5 1 3468.11 3738.60 609.12 o 1 -5 1 1561.60 1708.15 159.42 o 2 -5 1 734.08 783.97 39.82 o 3 -5 1 3398.78 3774.91 38.19 o 4 -5 1 666.00 642.12 27.31 o 5 -5 1 49.90 46.10 8.69 o 6 -5 1 212.89 220.37 15.09 o 7 -5 1 495.26 438.25 22.72 o -5 -4 1 191.84 180.49 25.30 o -4 -4 1 1230.64 1191.14 218.84 o -3 -4 1 11.88 10.85 4.18 o -2 -4 1 556.99 537.41 119.35 o -1 -4 1 2785.10 2884.37 442.65 o 0 -4 1 290.30 279.85 39.41 o 1 -4 1 236.15 251.66 34.75 o 2 -4 1 5692.88 6409.89 385.84 o 3 -4 1 187.83 184.44 5.50 o 4 -4 1 27.81 32.36 4.31 o 5 -4 1 913.84 943.80 62.25 o 6 -4 1 450.50 400.25 19.48 o 7 -4 1 107.99 89.94 13.56 o -6 -3 1 108.21 115.83 16.52 o -5 -3 1 558.90 536.90 67.98 o -4 -3 1 1.63 4.87 4.08 o -3 -3 1 1317.15 1343.96 206.14 o -2 -3 1 3118.37 3146.47 591.98 o -1 -3 1 687.88 798.70 106.24 o 0 -3 1 34.24 28.99 4.47 o 1 -3 1 439.78 426.80 9.17 o 2 -3 1 4178.02 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