#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016361.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_2016361_Fobs loop_ _publ_author_name 'Wang, Jingen' 'Huang, Xihe' 'Huang, Changcang' 'Song, Haiyan' 'Yang, Duoping' _publ_section_title ; A new three-dimensional neutral framework of lanthanum oxalate: [La~2~(C~2~O~4~)~3~(DMF)(H~2~O)~3~]~n~ ; _journal_coeditor_code SQ3099 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m583 _journal_page_last m585 _journal_volume 63 _journal_year 2007 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.428 _cell_angle_gamma 90.000 _cell_length_a 10.3922 _cell_length_b 10.2239 _cell_length_c 8.7073 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file sq3099Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2c in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.54 _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+1/2' '-x, -y, -z' 'x, -y, 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 33576.54 35088.48 1873.50 o 3 0 0 3.18 15.50 17.86 o 4 0 0 31158.87 32011.15 1724.97 o 5 0 0 4314.74 4623.46 183.53 o 6 0 0 9370.41 9128.49 330.64 o 7 0 0 1032.29 771.17 185.64 o 8 0 0 15618.52 15844.11 557.85 o 9 0 0 430.47 380.72 44.16 o 10 0 0 11627.40 11619.38 408.81 o 11 0 0 38.93 243.08 107.02 o 12 0 0 4347.36 4409.72 163.41 o 2 1 0 51.43 65.40 10.05 o 3 1 0 1003.21 884.54 47.19 o 4 1 0 16455.43 16540.09 428.53 o 5 1 0 3668.89 3601.90 79.23 o 6 1 0 2783.45 2713.82 68.02 o 7 1 0 1205.01 1090.97 36.83 o 8 1 0 934.88 918.43 41.57 o 9 1 0 2097.30 2069.47 73.41 o 10 1 0 1814.41 1798.42 52.61 o 11 1 0 1537.27 1495.71 52.86 o 12 1 0 901.30 937.98 48.06 o 0 2 0 64.00 43.11 16.10 o 1 2 0 21139.98 22860.37 640.20 o 2 2 0 489.86 530.37 20.94 o 3 2 0 17311.82 17692.37 420.98 o 4 2 0 2417.35 2309.95 45.80 o 5 2 0 13449.61 13043.90 325.41 o 6 2 0 276.75 354.38 31.08 o 7 2 0 8378.36 8173.79 196.35 o 8 2 0 750.01 764.36 40.50 o 9 2 0 6766.30 6610.77 192.02 o 10 2 0 191.89 335.20 69.20 o 11 2 0 4091.29 4024.41 114.14 o 12 2 0 295.09 361.49 33.02 o 0 3 0 2341.55 2446.05 99.63 o 1 3 0 76.76 110.48 14.80 o 2 3 0 12867.25 13581.03 343.22 o 3 3 0 17.57 9.07 8.23 o 4 3 0 1462.98 1353.86 34.53 o 5 3 0 1062.94 1075.86 28.10 o 6 3 0 4092.79 4131.86 89.86 o 7 3 0 0.21 9.01 8.84 o 8 3 0 883.92 940.64 34.51 o 9 3 0 4.43 30.58 11.79 o 10 3 0 553.02 534.07 30.54 o 11 3 0 48.12 53.21 16.62 o 12 3 0 425.02 441.94 42.72 o 0 4 0 44.24 28.77 16.94 o 1 4 0 14706.65 14966.65 408.59 o 2 4 0 11720.81 12398.81 321.88 o 3 4 0 6452.17 6377.88 122.04 o 4 4 0 5288.80 5331.45 113.40 o 5 4 0 7825.76 7981.43 182.04 o 6 4 0 5258.22 5329.06 129.98 o 7 4 0 1619.21 1687.82 83.13 o 8 4 0 2835.33 2879.16 111.41 o 9 4 0 1458.49 1472.97 71.78 o 10 4 0 588.93 618.37 42.49 o 11 4 0 2017.98 1994.96 85.70 o 12 4 0 1058.97 1194.60 72.99 o 0 5 0 7724.44 8177.37 256.32 o 1 5 0 1911.97 2111.97 56.03 o 2 5 0 7281.58 7726.97 192.13 o 3 5 0 165.04 161.02 14.15 o 4 5 0 4855.22 4985.17 88.97 o 5 5 0 256.94 258.43 16.86 o 6 5 0 3406.66 3343.40 80.86 o 7 5 0 73.65 42.85 12.21 o 8 5 0 839.11 831.36 36.64 o 9 5 0 190.76 245.04 27.53 o 10 5 0 1925.66 1886.10 70.97 o 11 5 0 84.26 43.45 17.70 o 0 6 0 8085.77 7543.57 261.20 o 1 6 0 1007.43 976.01 38.94 o 2 6 0 13559.61 13461.33 314.04 o 3 6 0 15.07 27.35 14.55 o 4 6 0 9700.21 9677.27 218.70 o 5 6 0 576.10 583.11 25.22 o 6 6 0 8309.51 8231.83 175.29 o 7 6 0 161.39 362.60 46.63 o 8 6 0 3821.50 3723.54 112.50 o 9 6 0 0.99 7.38 17.21 o 10 6 0 3129.31 3142.29 110.40 o 11 6 0 0.48 25.29 17.44 o 0 7 0 598.96 563.41 39.13 o 1 7 0 10392.82 10303.13 265.28 o 2 7 0 742.13 808.73 28.83 o 3 7 0 10323.90 10337.19 264.45 o 4 7 0 116.04 102.06 14.37 o 5 7 0 7610.36 7557.70 183.44 o 6 7 0 55.65 67.37 21.82 o 7 7 0 5375.74 5539.63 126.80 o 8 7 0 223.83 258.09 22.31 o 9 7 0 3796.76 3733.49 102.28 o 10 7 0 95.24 95.52 25.99 o 0 8 0 26.04 28.62 14.52 o 1 8 0 11358.68 11114.21 328.21 o 2 8 0 16.29 21.63 9.96 o 3 8 0 9429.14 9376.04 244.48 o 4 8 0 152.55 177.16 12.90 o 5 8 0 8276.93 8288.04 193.61 o 6 8 0 136.90 235.10 77.38 o 7 8 0 5550.24 5387.35 129.00 o 8 8 0 117.96 113.26 15.21 o 9 8 0 4710.99 4499.15 133.88 o 10 8 0 1.36 13.24 19.78 o 0 9 0 6489.72 6204.73 273.13 o 1 9 0 5.35 3.94 9.87 o 2 9 0 5143.45 4984.51 105.51 o 3 9 0 9.91 10.02 10.96 o 4 9 0 4402.08 4354.34 94.58 o 5 9 0 345.36 380.00 25.44 o 6 9 0 3833.82 3817.64 91.15 o 7 9 0 0.71 16.63 9.72 o 8 9 0 2700.67 2834.30 70.60 o 9 9 0 4.00 3.80 12.81 o 0 10 0 2219.21 2163.83 98.33 o 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2315.19 50.77 o -4 1 1 15535.17 15588.91 396.48 o -3 1 1 1570.68 1574.28 38.56 o -2 1 1 20709.71 21477.84 625.92 o -1 1 1 7551.57 7948.68 175.65 o 0 1 1 27170.61 29162.28 824.52 o 1 1 1 1079.90 1120.67 31.38 o 2 1 1 18198.41 18616.64 467.96 o 3 1 1 682.03 611.67 24.79 o 4 1 1 21295.95 21485.20 602.26 o 5 1 1 863.91 776.97 31.86 o 6 1 1 8139.43 7880.10 191.68 o 7 1 1 1507.41 1553.32 50.97 o 8 1 1 8216.09 7917.26 195.00 o 9 1 1 1040.72 1061.92 41.76 o 10 1 1 1916.51 1859.18 61.22 o 11 1 1 707.10 713.51 56.06 o 12 1 1 2755.09 2700.61 86.26 o -12 2 1 707.54 682.61 50.32 o -11 2 1 1249.06 1279.45 57.35 o -10 2 1 1187.78 1173.68 58.01 o -9 2 1 4255.92 4243.48 110.54 o -8 2 1 440.54 429.44 24.10 o -7 2 1 6887.10 6936.90 159.85 o -6 2 1 640.82 673.60 24.00 o -5 2 1 763.17 729.96 29.23 o -4 2 1 1994.93 2086.17 57.38 o -3 2 1 524.46 568.95 28.00 o -2 2 1 4940.62 5189.62 140.71 o -1 2 1 2515.82 2562.40 68.51 o 0 2 1 549.16 539.53 27.20 o 1 2 1 24118.33 25797.31 850.62 o 2 2 1 1017.52 1005.30 30.62 o 3 2 1 12158.03 12490.89 279.12 o 4 2 1 3381.21 3611.60 117.97 o 5 2 1 2877.19 2843.23 71.32 o 6 2 1 1484.60 1555.44 46.44 o 7 2 1 1783.90 1694.34 53.47 o 8 2 1 1765.07 1739.05 61.38 o 9 2 1 1596.84 1593.51 53.48 o 10 2 1 6.66 15.32 11.38 o 11 2 1 1156.51 1166.91 49.04 o 12 2 1 543.82 526.12 33.97 o -12 3 1 40.28 18.70 16.87 o -11 3 1 5119.10 5286.90 162.17 o -10 3 1 20.62 28.06 14.34 o -9 3 1 8623.62 8428.60 235.92 o -8 3 1 12.74 22.35 12.45 o -7 3 1 12031.23 12426.51 345.87 o -6 3 1 54.42 47.76 13.91 o -5 3 1 17624.84 17151.81 512.63 o -4 3 1 2313.50 2581.11 50.16 o -3 3 1 30712.77 30815.47 993.93 o -2 3 1 3.06 20.63 13.55 o -1 3 1 17857.15 17705.04 498.70 o 0 3 1 1684.38 1745.32 43.42 o 1 3 1 26700.78 27512.27 916.39 o 2 3 1 2088.95 2316.48 52.32 o 3 3 1 32193.69 32707.48 1057.13 o 4 3 1 59.97 66.45 9.96 o 5 3 1 16826.48 16630.27 385.30 o 6 3 1 27.95 44.35 9.81 o 7 3 1 12039.48 11625.12 300.79 o 8 3 1 34.74 37.15 11.61 o 9 3 1 5266.67 5008.46 131.34 o 10 3 1 329.98 367.53 30.99 o 11 3 1 4204.71 4140.88 120.36 o -12 4 1 1904.98 1939.40 75.38 o -11 4 1 874.33 936.86 61.42 o -10 4 1 2745.95 2869.58 109.63 o -9 4 1 1985.00 1982.05 82.63 o -8 4 1 7667.13 7439.56 211.19 o -7 4 1 1152.50 1096.22 41.85 o -6 4 1 11726.84 11920.33 316.63 o -5 4 1 460.30 489.56 17.90 o -4 4 1 7555.32 7634.04 140.28 o -3 4 1 5137.14 5376.29 123.21 o -2 4 1 12496.61 12550.89 291.06 o -1 4 1 5654.01 5722.41 131.01 o 0 4 1 8054.58 7839.00 183.15 o 1 4 1 2664.32 2533.13 46.20 o 2 4 1 34833.35 37863.99 1163.06 o 3 4 1 3513.76 3639.95 59.74 o 4 4 1 7377.01 7526.00 161.47 o 5 4 1 2337.98 2347.50 65.61 o 6 4 1 6177.19 6119.41 142.01 o 7 4 1 3796.75 3701.61 100.62 o 8 4 1 3151.24 3036.26 110.16 o 9 4 1 343.47 417.63 40.16 o 10 4 1 3833.01 3815.25 133.34 o 11 4 1 139.43 160.62 29.55 o -12 5 1 4247.32 4335.61 172.87 o -11 5 1 64.89 70.40 17.68 o -10 5 1 4715.12 4460.46 174.55 o -9 5 1 334.97 362.39 27.13 o -8 5 1 9839.15 10219.99 316.37 o -7 5 1 11.13 28.43 11.62 o -6 5 1 6746.24 6950.53 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1910.85 1871.11 51.20 o -3 8 1 3781.11 3672.25 88.42 o -2 8 1 1602.65 1539.82 44.46 o -1 8 1 1150.80 1219.21 159.89 o 0 8 1 940.95 922.55 38.16 o 1 8 1 1638.05 1611.94 48.57 o 2 8 1 104.96 117.26 18.85 o 3 8 1 2619.95 2486.47 53.28 o 4 8 1 229.28 239.22 11.11 o 5 8 1 1822.73 1812.49 49.54 o 6 8 1 377.57 377.86 17.78 o 7 8 1 1579.24 1504.15 45.78 o 8 8 1 316.19 380.49 25.88 o 9 8 1 894.49 922.77 74.50 o -9 9 1 2289.39 2473.32 92.95 o -8 9 1 49.21 88.06 13.88 o -7 9 1 5121.98 5044.69 123.04 o -6 9 1 37.85 38.67 10.66 o -5 9 1 1913.09 1829.72 47.96 o -4 9 1 134.55 134.19 14.75 o -3 9 1 4455.51 4282.48 117.01 o -2 9 1 38.23 35.84 11.00 o -1 9 1 5938.08 5796.77 155.00 o 0 9 1 3.13 14.74 10.53 o 1 9 1 7320.83 7247.02 160.24 o 2 9 1 0.45 0.65 9.67 o 3 9 1 7521.93 7274.29 155.80 o 4 9 1 121.95 133.00 8.81 o 5 9 1 3491.06 3430.38 151.59 o 6 9 1 26.68 18.44 6.91 o 7 9 1 3044.98 2786.56 153.69 o 8 9 1 0.07 -22.82 32.23 o -8 10 1 3967.90 3940.49 101.86 o -7 10 1 118.47 77.51 17.71 o -6 10 1 3268.68 3370.71 95.69 o -5 10 1 25.89 29.56 13.40 o -4 10 1 4002.71 3996.15 116.45 o -3 10 1 79.59 96.40 14.59 o -2 10 1 5143.11 5024.60 112.87 o -1 10 1 17.81 20.98 11.63 o 0 10 1 5582.41 5336.42 129.40 o 1 10 1 75.77 65.88 10.93 o 2 10 1 5308.96 5277.49 135.46 o 3 10 1 108.03 108.89 16.05 o 4 10 1 5097.93 4989.15 109.77 o 5 10 1 16.60 6.42 10.46 o 6 10 1 3540.04 3817.54 166.27 o 7 10 1 8.14 -10.29 18.88 o -7 11 1 257.58 348.40 22.50 o -6 11 1 3225.39 3332.61 77.77 o -5 11 1 257.12 289.07 17.27 o -4 11 1 4375.22 4197.36 113.47 o -3 11 1 116.30 88.27 17.09 o -2 11 1 5324.77 5063.62 116.43 o -1 11 1 540.50 514.45 32.72 o 0 11 1 3367.10 3185.69 97.81 o 1 11 1 387.42 381.47 25.33 o 2 11 1 3380.00 3084.00 154.27 o 3 11 1 629.57 577.72 23.81 o 4 11 1 2537.17 2478.88 109.48 o 5 11 1 83.19 117.56 24.92 o 6 11 1 2908.16 3146.37 147.10 o -5 12 1 4570.30 4374.15 123.67 o -4 12 1 6.06 49.71 12.83 o -3 12 1 4610.10 4450.63 127.20 o -2 12 1 35.92 38.89 12.07 o -1 12 1 4777.81 4785.55 130.34 o 0 12 1 0.02 5.78 11.99 o 1 12 1 4770.30 4620.52 217.09 o 2 12 1 9.42 15.22 22.29 o 3 12 1 3483.07 3761.36 150.58 o 4 12 1 60.99 27.54 19.03 o -2 13 1 58.81 38.67 12.04 o -1 13 1 1145.40 1085.86 58.14 o 0 13 1 128.83 115.06 26.29 o 1 13 1 1359.95 1289.65 95.58 o -13 0 2 136.32 123.69 27.15 o -12 0 2 5671.37 5581.45 195.34 o -11 0 2 0.95 -20.52 20.52 o -10 0 2 7552.47 7394.83 339.72 o -9 0 2 6.65 -17.91 28.18 o -8 0 2 18947.52 19114.31 880.70 o -7 0 2 163.78 219.07 29.47 o -6 0 2 37035.88 38296.52 2335.05 o -5 0 2 1456.88 1596.11 68.02 o -4 0 2 50438.27 53538.32 3414.82 o -3 0 2 90.99 98.68 35.63 o -1 0 2 3751.84 3870.77 83.14 o 0 0 2 23770.29 24601.18 800.23 o 1 0 2 3251.14 3324.68 100.55 o 2 0 2 44487.89 44541.84 2154.85 o 3 0 2 222.12 266.52 20.47 o 4 0 2 42360.62 41969.89 1957.16 o 5 0 2 524.62 522.79 32.96 o 6 0 2 22681.57 22655.44 935.57 o 7 0 2 33.84 54.74 22.36 o 8 0 2 10687.67 10431.85 368.88 o 9 0 2 172.49 163.26 24.46 o 10 0 2 5802.95 5687.27 217.28 o 11 0 2 146.35 147.66 34.80 o 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