#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180849 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018011.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_2018011_Fobs loop_ _publ_author_name 'Gutkowski, Karin' 'Freire, Eleonora' 'Baggio, Ricardo' _publ_section_title ; Poly[[tetra-\m~3~-acetato-hexa-\m~2~-acetato-diaqua-\m~2~-oxalato-tetrapraseodymium(III)] dihydrate] ; _journal_coeditor_code GD3378 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m77 _journal_page_last m80 _journal_volume 67 _journal_year 2011 _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 103.085 _cell_angle_gamma 90.000 _cell_length_a 9.3772 _cell_length_b 13.1249 _cell_length_c 15.9198 _exptl_crystal_F_000 1260.00 _reflns_d_resolution_high 0.7330 _cod_data_source_file gd3378Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Pr-acet-oxal in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 373.89 _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 2 0 0 90180.99 81766.30 236.08 o 3 0 0 53915.79 52105.76 314.33 o 4 0 0 51396.09 54545.77 756.24 o 5 0 0 6559.80 7049.75 97.77 o 6 0 0 194.41 201.84 35.86 o 7 0 0 3.04 -40.63 40.63 o 8 0 0 927.61 800.60 142.40 o 9 0 0 0.85 -29.69 107.32 o 10 0 0 89.64 121.74 129.95 o 11 0 0 1030.16 912.73 194.16 o 12 0 0 639.58 557.82 215.43 o 2 1 0 3174.28 3450.21 26.47 o 3 1 0 4821.40 5065.13 60.79 o 4 1 0 7938.50 7944.30 78.11 o 5 1 0 10632.91 10762.73 229.98 o 6 1 0 2326.08 2260.05 59.54 o 7 1 0 5219.94 5434.19 95.63 o 8 1 0 2110.61 2111.65 140.24 o 9 1 0 33.60 134.51 84.25 o 10 1 0 18.43 -18.54 93.32 o 11 1 0 0.13 24.98 109.21 o 12 1 0 16.44 -24.98 198.34 o 1 2 0 13187.64 13632.08 118.74 o 2 2 0 12160.98 12062.39 79.96 o 3 2 0 3423.67 3895.56 55.11 o 4 2 0 23.22 154.29 13.90 o 5 2 0 4284.74 4170.38 93.21 o 6 2 0 8554.31 8737.13 171.38 o 7 2 0 1164.47 1313.07 81.47 o 8 2 0 3271.99 3372.72 172.34 o 9 2 0 3154.05 3421.97 188.04 o 10 2 0 2115.41 2288.97 173.27 o 11 2 0 722.14 802.31 201.53 o 12 2 0 0.07 -14.78 146.87 o 1 3 0 3932.96 4139.03 35.86 o 2 3 0 28245.10 27789.75 263.94 o 3 3 0 69286.84 69225.01 599.41 o 4 3 0 56504.92 59922.21 798.20 o 5 3 0 23405.87 23143.36 250.42 o 6 3 0 14439.46 15099.93 346.16 o 7 3 0 4028.68 4100.64 171.19 o 8 3 0 2362.25 2544.35 173.48 o 9 3 0 396.90 348.05 106.41 o 10 3 0 352.43 401.68 95.58 o 11 3 0 1156.82 1151.73 128.54 o 0 4 0 16103.35 15663.08 105.73 o 1 4 0 96501.75 87014.16 423.76 o 2 4 0 47799.51 45830.84 285.63 o 3 4 0 46999.84 46845.91 184.03 o 4 4 0 36269.29 35936.96 174.52 o 5 4 0 18511.80 17576.63 154.68 o 6 4 0 7399.45 7294.61 127.10 o 7 4 0 2887.62 2969.95 109.27 o 8 4 0 5576.09 5430.27 156.11 o 9 4 0 1532.71 1392.95 98.80 o 10 4 0 1458.11 1658.20 137.98 o 11 4 0 1048.08 926.08 206.68 o 1 5 0 5119.26 5331.36 44.74 o 2 5 0 8922.83 9129.58 72.82 o 3 5 0 4116.80 4166.62 55.01 o 4 5 0 1105.98 912.78 42.15 o 5 5 0 5799.37 5910.63 200.98 o 6 5 0 2623.45 2842.17 91.70 o 7 5 0 553.26 585.36 67.75 o 8 5 0 440.23 365.65 75.02 o 9 5 0 1770.06 1822.15 127.89 o 10 5 0 2204.58 2502.45 262.40 o 11 5 0 3298.73 3126.82 313.44 o 0 6 0 29952.22 31313.69 159.88 o 1 6 0 32251.65 33285.64 169.04 o 2 6 0 11947.53 11893.35 105.36 o 3 6 0 1869.85 1883.79 55.80 o 4 6 0 0.08 101.17 20.95 o 5 6 0 476.69 579.55 31.91 o 6 6 0 3334.23 3427.00 83.11 o 7 6 0 12566.64 12894.65 268.18 o 8 6 0 6177.26 6167.95 196.20 o 9 6 0 3498.97 3138.99 278.04 o 10 6 0 2355.56 2290.22 274.69 o 1 7 0 102.30 114.89 18.57 o 2 7 0 1470.63 1584.07 44.68 o 3 7 0 2629.46 2940.56 71.70 o 4 7 0 1686.29 1664.38 59.50 o 5 7 0 1112.05 1178.11 54.67 o 6 7 0 1226.53 1306.22 98.79 o 7 7 0 4112.31 4050.21 131.64 o 8 7 0 1771.45 1660.98 141.91 o 9 7 0 252.74 309.45 154.24 o 10 7 0 214.70 238.11 95.17 o 11 7 0 451.15 478.30 139.92 o 0 8 0 5700.63 5500.83 97.11 o 1 8 0 127.42 133.97 20.83 o 2 8 0 2509.64 2130.97 65.52 o 3 8 0 7348.35 7029.19 113.71 o 4 8 0 12016.38 11418.35 171.45 o 5 8 0 13416.40 13895.87 200.44 o 6 8 0 17714.96 17319.57 238.15 o 7 8 0 24778.52 25200.42 556.65 o 8 8 0 18000.30 18145.77 402.27 o 9 8 0 14702.28 14924.59 569.35 o 10 8 0 8169.76 9273.92 411.30 o 11 8 0 5072.14 5601.79 339.53 o 1 9 0 830.72 747.78 33.00 o 2 9 0 6095.70 5922.90 143.70 o 3 9 0 12968.76 12732.37 232.80 o 4 9 0 11599.71 11999.69 182.85 o 5 9 0 2314.70 2314.72 91.77 o 6 9 0 745.28 632.10 153.73 o 7 9 0 29.00 21.79 94.75 o 8 9 0 181.30 252.07 97.41 o 9 9 0 1011.28 865.31 101.15 o 10 9 0 2343.75 2202.65 233.40 o 0 10 0 56.51 56.48 46.63 o 1 10 0 233.31 308.81 34.46 o 2 10 0 137.08 189.17 39.62 o 3 10 0 26.29 56.45 30.68 o 4 10 0 483.98 494.09 94.83 o 5 10 0 1089.76 1122.90 116.69 o 6 10 0 217.58 118.02 80.32 o 7 10 0 142.84 135.44 83.08 o 8 10 0 20.07 -0.90 79.54 o 9 10 0 81.53 185.49 79.80 o 1 11 0 2870.15 2974.40 83.56 o 2 11 0 4219.50 4229.16 156.12 o 3 11 0 3890.07 4332.94 111.76 o 4 11 0 5302.19 5277.75 229.78 o 5 11 0 5097.14 5038.81 194.45 o 6 11 0 1388.61 1565.31 127.95 o 7 11 0 246.59 162.81 76.58 o 8 11 0 39.86 61.01 75.15 o 0 12 0 754.65 748.16 88.74 o 1 12 0 2140.13 2238.68 78.94 o 2 12 0 2410.40 2567.00 92.31 o 3 12 0 6362.74 6854.48 175.23 o 4 12 0 9679.15 9976.95 234.73 o 5 12 0 10377.68 10811.49 376.72 o 6 12 0 10766.79 10778.54 266.55 o 7 12 0 9907.90 10701.33 367.76 o 8 12 0 9604.28 9640.95 338.31 o 1 13 0 1501.07 1389.91 85.66 o 2 13 0 888.58 874.66 71.86 o 3 13 0 215.79 232.87 55.11 o 4 13 0 668.39 720.34 73.70 o 5 13 0 683.84 670.66 98.77 o 6 13 0 556.31 534.70 95.63 o 7 13 0 301.28 374.16 93.08 o 0 14 0 9402.47 9278.49 344.75 o 1 14 0 7277.74 7401.93 171.22 o 2 14 0 4872.14 4719.35 178.45 o 3 14 0 1646.75 1528.89 113.60 o 4 14 0 11.33 79.99 58.15 o 5 14 0 872.83 892.12 89.22 o 6 14 0 1846.38 2003.18 141.56 o 7 14 0 1824.08 1586.27 247.94 o 1 15 0 940.89 937.53 77.03 o 2 15 0 1247.05 1214.35 113.20 o 3 15 0 1074.31 1114.01 106.05 o 4 15 0 1215.00 1348.41 178.92 o 5 15 0 805.02 775.59 185.57 o 6 15 0 266.08 173.99 174.31 o 0 16 0 12058.66 12722.86 341.48 o 1 16 0 11685.21 11162.15 349.06 o 2 16 0 10648.30 11110.19 281.78 o 3 16 0 5863.16 6210.42 390.04 o 1 17 0 512.24 482.56 148.33 o 2 17 0 2765.80 2473.05 274.20 o -12 1 1 5130.39 5089.24 374.00 o -11 1 1 6987.47 6662.22 386.93 o -10 1 1 9370.31 9900.03 301.57 o -9 1 1 11014.92 10791.92 295.03 o -8 1 1 15668.66 15626.73 330.96 o -7 1 1 13328.62 13245.78 188.25 o -6 1 1 8378.64 8314.53 123.77 o -5 1 1 282.87 275.06 29.65 o -4 1 1 5055.44 4971.45 106.68 o -3 1 1 2236.35 2115.02 39.67 o -2 1 1 1942.75 2605.79 41.80 o 2 1 1 111.87 104.77 11.82 o 3 1 1 922.29 1069.86 20.79 o 4 1 1 4668.77 4880.58 110.05 o 5 1 1 11626.64 12332.84 103.88 o 6 1 1 14600.39 14687.05 172.06 o 7 1 1 10228.29 10181.83 144.17 o 8 1 1 5417.30 5622.62 216.00 o 9 1 1 1978.21 2213.55 155.27 o 10 1 1 3.52 54.83 98.92 o 11 1 1 369.78 367.62 126.43 o 12 1 1 1124.86 1038.99 221.14 o -12 2 1 1.68 -22.07 191.67 o -11 2 1 96.93 155.28 152.37 o -10 2 1 1150.41 1376.60 142.27 o -9 2 1 5412.87 5123.31 494.96 o -8 2 1 19186.98 18774.22 405.26 o -7 2 1 36933.38 37470.88 503.51 o -6 2 1 39526.84 40656.36 297.37 o -5 2 1 50194.16 48645.80 249.68 o -4 2 1 76260.83 75533.60 498.50 o -3 2 1 71039.92 70021.13 252.82 o -2 2 1 22094.96 22055.88 87.98 o -1 2 1 7705.73 7433.53 104.56 o 1 2 1 289.12 318.48 32.29 o 2 2 1 87.43 226.32 17.60 o 3 2 1 1365.88 1510.44 26.43 o 4 2 1 2668.95 2627.60 50.82 o 5 2 1 3337.87 3484.59 101.11 o 6 2 1 12221.12 12878.01 334.17 o 7 2 1 21357.25 21763.21 378.94 o 8 2 1 20020.67 19574.70 386.14 o 9 2 1 16366.54 15571.43 368.97 o 10 2 1 14193.33 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103.06 o 5 8 1 1985.12 2048.83 88.20 o 6 8 1 623.13 620.31 79.80 o 7 8 1 38.76 149.75 92.05 o 8 8 1 261.14 419.11 77.03 o 9 8 1 406.86 591.83 111.59 o 10 8 1 492.18 520.71 147.01 o 11 8 1 262.18 434.02 172.80 o -9 9 1 25.06 94.45 100.12 o -8 9 1 501.12 465.37 152.06 o -7 9 1 1271.77 1135.68 126.09 o -6 9 1 2473.05 2431.46 111.07 o -5 9 1 3302.13 3386.03 124.34 o -4 9 1 10787.08 10737.13 144.43 o -3 9 1 15173.42 14487.22 279.03 o -2 9 1 14529.45 14275.81 212.14 o -1 9 1 7302.22 7594.20 127.90 o 0 9 1 3201.19 3112.58 63.64 o 1 9 1 4328.74 4411.38 68.62 o 2 9 1 2482.96 2247.95 45.52 o 3 9 1 0.28 14.14 23.37 o 4 9 1 1632.63 1679.88 72.12 o 5 9 1 2828.03 2738.70 93.59 o 6 9 1 2756.28 3025.45 141.57 o 7 9 1 1157.70 1077.43 99.34 o 8 9 1 655.46 642.69 89.85 o 9 9 1 68.63 35.10 74.72 o 10 9 1 132.07 103.56 134.36 o -9 10 1 3.36 27.13 104.70 o -8 10 1 234.38 208.64 95.09 o -7 10 1 103.68 86.13 92.51 o -6 10 1 531.54 614.26 211.74 o -5 10 1 458.81 421.44 93.61 o -4 10 1 3.83 46.34 56.86 o -3 10 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