#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213071.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_2213071_Fobs loop_ _publ_author_name 'Fang, Fu-Yong' 'Guo, Xian-Xia' 'Song, Wen-Dong' _publ_section_title ; Poly[[[diaquabis(1,10-phenanthroline)samarium(III)]-tri-\m~2~-oxalato] tetrahydrate] ; _journal_coeditor_code ZL2003 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1031 _journal_page_last m1033 _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 109.229 _cell_angle_beta 106.449 _cell_angle_gamma 95.700 _cell_length_a 10.1716 _cell_length_b 12.4806 _cell_length_c 14.7630 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file zl2003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.44 _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 29981.83 33141.61 738.61 o 2 0 0 206.59 199.65 16.72 o 3 0 0 4310.61 4210.30 119.35 o 4 0 0 10854.62 10826.76 271.84 o 5 0 0 90.14 75.99 19.62 o 6 0 0 128.89 157.59 29.64 o 7 0 0 4.88 3.00 14.22 o 8 0 0 11.42 7.71 16.62 o 9 0 0 1.74 4.61 16.92 o 10 0 0 852.33 794.28 71.69 o 11 0 0 3460.38 3512.44 163.00 o -11 1 0 9.80 -8.01 19.42 o -10 1 0 133.00 90.71 31.24 o -9 1 0 13.21 20.22 20.33 o -8 1 0 3229.66 3347.43 136.17 o -7 1 0 10454.41 9961.20 277.44 o -6 1 0 10910.18 11263.40 297.67 o -5 1 0 627.22 887.11 69.84 o -4 1 0 9598.60 10129.29 177.10 o -3 1 0 11927.99 11609.93 192.39 o -2 1 0 6344.78 6399.70 152.19 o -1 1 0 9632.81 9547.38 219.57 o 1 1 0 6027.16 6325.61 155.99 o 2 1 0 1450.28 1392.52 54.37 o 3 1 0 3874.11 4088.85 124.45 o 4 1 0 25985.57 28539.38 410.19 o 5 1 0 12649.25 12464.39 328.41 o 6 1 0 723.53 837.23 61.28 o 7 1 0 3634.18 3766.25 150.59 o 8 1 0 10501.67 10720.73 322.60 o 9 1 0 2174.07 2106.70 119.05 o 10 1 0 67.49 48.16 30.24 o 11 1 0 529.33 593.03 72.09 o -11 2 0 1828.02 1774.79 102.63 o -10 2 0 5343.96 5696.93 200.65 o -9 2 0 3895.39 3968.90 151.89 o -8 2 0 332.35 417.52 45.26 o -7 2 0 6375.74 6755.24 203.35 o -6 2 0 6903.82 6976.94 246.25 o -5 2 0 839.02 936.36 34.37 o -4 2 0 1316.00 1385.40 38.80 o -3 2 0 50.77 76.15 11.36 o -2 2 0 205.78 211.36 16.02 o -1 2 0 807.40 760.24 31.54 o 0 2 0 5952.83 6204.86 157.09 o 1 2 0 22669.36 22383.83 509.23 o 2 2 0 26966.69 26676.26 402.39 o 3 2 0 8.39 -14.04 9.36 o 4 2 0 13219.67 13268.29 210.34 o 5 2 0 23566.00 24586.70 367.01 o 6 2 0 2905.19 3077.11 91.61 o 7 2 0 63.89 75.89 28.33 o 8 2 0 1002.33 991.62 80.40 o 9 2 0 216.69 235.69 49.86 o 10 2 0 35.53 63.68 32.24 o 11 2 0 45.16 45.16 35.04 o -12 3 0 505.02 460.07 54.27 o -11 3 0 2.01 -3.20 16.02 o -10 3 0 266.12 330.81 43.35 o -9 3 0 779.77 866.07 62.98 o -7 3 0 601.04 565.10 44.35 o -6 3 0 7321.48 7821.05 277.59 o -5 3 0 8189.93 8392.31 154.16 o -4 3 0 302.68 338.48 21.53 o -3 3 0 16103.54 16193.64 296.37 o -2 3 0 13465.74 13175.16 311.48 o -1 3 0 16402.38 16136.32 376.66 o 0 3 0 7988.59 8087.58 209.36 o 1 3 0 8152.93 8195.16 154.06 o 2 3 0 8757.47 8442.62 230.18 o 3 3 0 1501.99 1385.27 35.52 o 4 3 0 351.56 391.60 24.56 o 5 3 0 1389.17 1396.62 52.11 o 6 3 0 1228.38 1230.19 47.56 o 7 3 0 427.81 414.39 33.29 o 8 3 0 2275.65 2265.00 129.86 o 9 3 0 2436.83 2832.50 153.69 o 10 3 0 2132.24 2176.79 138.87 o -12 4 0 448.02 362.95 47.66 o -11 4 0 2.32 8.01 17.32 o -10 4 0 1679.08 1728.03 92.31 o -9 4 0 11741.52 11509.61 314.99 o -8 4 0 4827.04 5057.44 165.50 o -7 4 0 93.18 109.33 23.43 o -6 4 0 16737.51 17531.74 341.72 o -5 4 0 22672.75 24628.89 401.81 o -4 4 0 6454.61 6881.63 131.00 o -3 4 0 303.22 301.00 19.56 o -2 4 0 1541.64 1628.51 66.78 o -1 4 0 1645.27 1573.53 39.08 o 0 4 0 125.26 110.64 22.33 o 1 4 0 6397.80 6548.14 136.43 o 2 4 0 20549.24 20383.99 266.18 o 3 4 0 13228.95 12920.21 182.80 o 4 4 0 1014.65 1039.19 41.73 o 5 4 0 7963.44 8169.66 157.36 o 6 4 0 14572.85 15046.82 254.79 o 7 4 0 3498.47 3684.10 89.45 o 8 4 0 6.03 4.50 10.24 o 9 4 0 1803.59 1959.72 132.56 o 10 4 0 1747.02 1887.43 134.97 o -11 5 0 1411.53 1508.96 85.51 o -10 5 0 357.34 278.24 38.55 o -9 5 0 2332.96 2325.87 103.13 o -8 5 0 3004.59 3040.95 117.95 o -7 5 0 741.01 784.87 52.77 o -6 5 0 849.74 820.71 51.96 o -5 5 0 2066.04 2195.40 62.51 o -4 5 0 1496.82 1522.41 119.00 o -3 5 0 135.93 155.29 17.35 o -2 5 0 5027.58 5140.70 88.66 o -1 5 0 42682.97 43167.53 616.28 o 0 5 0 12333.46 11737.36 163.76 o 1 5 0 826.68 809.87 30.13 o 2 5 0 22399.84 22198.40 245.28 o 3 5 0 18458.33 17874.37 206.62 o 4 5 0 7116.73 7051.19 118.65 o 5 5 0 1.77 -3.81 10.41 o 6 5 0 314.06 268.75 27.57 o 7 5 0 501.01 522.98 35.63 o 8 5 0 274.41 272.30 37.00 o 9 5 0 41.14 12.42 34.44 o 10 5 0 573.84 635.58 90.51 o -10 6 0 77.02 62.48 23.63 o -9 6 0 986.58 991.62 64.68 o -8 6 0 4885.93 5384.85 175.92 o -7 6 0 6492.03 6889.00 206.66 o -6 6 0 791.42 868.37 57.07 o -5 6 0 13850.89 14228.76 364.35 o -4 6 0 36035.80 38724.62 1147.92 o -3 6 0 8000.70 7828.26 227.28 o -2 6 0 435.35 555.58 52.77 o -1 6 0 12125.99 11308.76 292.06 o 0 6 0 8476.13 8217.37 128.40 o 1 6 0 1567.54 1588.47 37.87 o 2 6 0 209.49 203.76 16.28 o 3 6 0 61.76 51.48 13.92 o 4 6 0 102.20 95.37 13.68 o 5 6 0 221.20 212.70 26.88 o 6 6 0 1740.14 1832.52 68.57 o 7 6 0 7551.21 7770.59 166.92 o 8 6 0 4356.93 4488.65 113.32 o 9 6 0 67.16 24.33 34.14 o -11 7 0 3139.42 2892.27 120.85 o -10 7 0 1915.76 1776.89 90.01 o -9 7 0 54.29 68.99 23.43 o -8 7 0 3194.76 2969.87 120.05 o -7 7 0 5961.23 6334.42 199.75 o -6 7 0 24.94 51.16 20.53 o -5 7 0 12.08 31.54 17.42 o -4 7 0 1063.51 1044.49 67.98 o -3 7 0 421.65 485.00 49.16 o -2 7 0 69.08 106.64 13.95 o -1 7 0 540.51 570.29 30.57 o 0 7 0 4224.14 3740.27 71.35 o 1 7 0 9806.55 9423.19 126.79 o 2 7 0 58.15 59.42 11.46 o 3 7 0 4069.03 3776.30 79.68 o 4 7 0 10816.22 10311.68 182.36 o 5 7 0 5134.31 4835.76 196.89 o 6 7 0 300.18 285.29 33.57 o 7 7 0 1167.15 1266.90 60.98 o 8 7 0 1450.20 1475.22 74.69 o 9 7 0 70.59 44.76 21.63 o -11 8 0 1776.26 1594.57 85.61 o -10 8 0 1053.33 921.64 64.48 o -9 8 0 81.98 84.20 26.53 o -8 8 0 246.92 188.13 34.24 o -7 8 0 1101.96 1020.46 70.39 o -6 8 0 2153.44 2262.09 109.13 o -5 8 0 275.49 292.16 42.15 o -4 8 0 5267.99 5379.64 191.14 o -3 8 0 9825.59 10119.89 302.57 o -2 8 0 8838.34 9098.91 162.00 o -1 8 0 24.32 16.93 11.28 o 0 8 0 9439.93 9281.87 141.10 o 1 8 0 10798.55 10384.38 157.55 o 2 8 0 1721.78 1640.62 50.42 o 3 8 0 33.08 37.91 15.43 o 4 8 0 1866.40 1764.37 64.00 o 5 8 0 112.91 88.78 21.65 o 6 8 0 2.37 12.52 22.33 o 7 8 0 382.91 427.23 49.76 o 8 8 0 1257.18 1401.23 78.60 o -10 9 0 698.14 513.93 51.06 o -9 9 0 832.20 796.88 61.58 o -8 9 0 10.75 19.12 19.32 o -7 9 0 7732.98 8204.53 257.82 o -6 9 0 14074.42 14881.47 409.51 o -5 9 0 3277.67 3434.44 147.68 o -4 9 0 2.26 -19.42 15.42 o -3 9 0 2763.80 2871.84 138.27 o -2 9 0 3184.58 3124.83 91.61 o -1 9 0 657.53 618.95 37.25 o 0 9 0 15.64 30.84 15.79 o 1 9 0 197.97 209.86 22.33 o 2 9 0 794.83 842.78 44.11 o 3 9 0 97.35 65.57 30.79 o 4 9 0 1911.76 1810.86 68.12 o 5 9 0 5655.64 5549.76 112.50 o 6 9 0 2615.85 2503.89 115.84 o 7 9 0 4.10 -1.70 24.33 o -10 10 0 2065.84 1797.62 96.02 o -9 10 0 3091.30 3041.05 133.06 o -8 10 0 2278.18 2309.25 117.24 o -7 10 0 14.08 -10.61 17.12 o -6 10 0 617.59 613.36 64.38 o -5 10 0 208.56 171.11 39.75 o -4 10 0 577.97 583.12 67.48 o -3 10 0 1713.89 1804.13 114.54 o -2 10 0 5110.38 5547.41 118.72 o -1 10 0 5217.00 5430.69 125.38 o 0 10 0 695.44 655.91 43.27 o 1 10 0 11118.25 10443.09 168.24 o 2 10 0 12778.61 12209.22 218.08 o 3 10 0 6391.11 5879.74 135.08 o 4 10 0 31.28 46.23 20.31 o 5 10 0 1713.78 1774.41 62.49 o 6 10 0 1478.28 1357.18 88.81 o -9 11 0 106.18 105.93 32.24 o -8 11 0 256.04 289.46 48.66 o -7 11 0 37.94 40.75 27.83 o -6 11 0 1702.97 1759.87 110.04 o -5 11 0 7262.73 7692.29 272.14 o -4 11 0 4831.85 4606.49 201.45 o -3 11 0 0.34 17.62 24.03 o -2 11 0 4240.05 4465.06 104.89 o -1 11 0 5827.19 6089.69 208.56 o 0 11 0 61.69 81.40 34.34 o 1 11 0 180.23 196.44 37.95 o 2 11 0 586.70 530.34 41.64 o 3 11 0 5.24 -13.97 16.67 o 4 11 0 34.69 -12.62 17.58 o 5 11 0 36.31 21.09 17.33 o -8 12 0 2949.27 2879.25 143.58 o -7 12 0 972.88 911.73 82.80 o -6 12 0 87.48 116.74 38.85 o -5 12 0 2300.17 2320.36 137.97 o -4 12 0 940.85 1049.09 94.42 o -3 12 0 468.81 528.05 75.79 o -2 12 0 27.49 21.79 15.01 o -1 12 0 68.67 76.04 30.39 o 0 12 0 633.00 628.98 56.27 o 1 12 0 111.41 149.89 37.55 o 2 12 0 757.23 728.91 48.98 o 3 12 0 3402.50 3423.44 105.31 o 4 12 0 3353.17 3458.10 108.32 o -7 13 0 75.56 18.52 25.13 o -6 13 0 15.01 -13.82 22.83 o -5 13 0 553.29 678.54 82.80 o -4 13 0 2408.76 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