#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230822.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_2230822_Fobs loop_ _publ_author_name 'Lv, Yao-Kang' 'Gan, Li-Hua' 'Liu, Ming-Xian' 'Xiong, Wei' _publ_section_title ; Poly[dimethylammonium [aquadi-\m~2~-oxalato-samarate(III)] trihydrate] ; _journal_coeditor_code OM2429 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m836 _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 122.276 _cell_angle_gamma 90.000 _cell_length_a 9.6711 _cell_length_b 11.7849 _cell_length_c 14.3863 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.7659 _[local]_cod_data_source_file om2429Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.74 _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 53394.85 48386.84 1430.38 o 2 0 0 14887.51 15892.72 344.19 o 3 0 0 9589.93 9705.82 284.93 o 4 0 0 62433.78 62040.15 810.24 o 5 0 0 15549.09 15773.97 238.66 o 6 0 0 2302.48 2110.21 71.89 o 7 0 0 1231.98 1335.92 114.54 o 8 0 0 10427.33 10981.66 321.08 o 9 0 0 11124.50 12253.47 604.71 o 1 1 0 119.07 113.28 20.88 o 2 1 0 167.89 142.87 11.34 o 3 1 0 135.01 227.61 14.36 o 4 1 0 2.06 -6.42 6.42 o 5 1 0 310.50 333.64 19.09 o 6 1 0 60.74 51.57 14.12 o 7 1 0 201.27 176.02 29.88 o 8 1 0 17.07 10.49 22.61 o 9 1 0 33.92 39.35 37.76 o 10 1 0 191.47 263.94 134.76 o 0 2 0 54591.26 53572.04 1585.68 o 1 2 0 16097.38 16586.32 249.55 o 2 2 0 1962.96 2194.88 42.89 o 3 2 0 1332.26 1121.19 45.59 o 4 2 0 32241.92 33031.59 316.61 o 5 2 0 19746.92 19908.30 206.05 o 6 2 0 184.33 193.40 21.71 o 7 2 0 2875.14 2971.08 73.53 o 8 2 0 12774.87 13259.82 223.43 o 9 2 0 5815.85 5790.31 197.39 o 1 3 0 1931.57 1912.68 37.84 o 2 3 0 3643.46 3668.41 68.98 o 3 3 0 6548.06 6612.90 104.32 o 4 3 0 11.08 7.35 10.52 o 5 3 0 394.06 391.23 25.44 o 6 3 0 3413.86 3434.18 73.19 o 7 3 0 1223.68 1393.56 65.95 o 8 3 0 159.93 105.45 28.24 o 9 3 0 82.19 99.03 52.42 o 10 3 0 402.13 438.49 104.42 o 0 4 0 49591.87 50193.92 724.74 o 1 4 0 1396.97 963.89 28.26 o 2 4 0 675.04 694.72 36.05 o 3 4 0 8324.51 8062.10 135.38 o 4 4 0 25248.00 24608.04 324.73 o 5 4 0 15107.19 15539.53 227.09 o 6 4 0 719.92 663.01 46.01 o 7 4 0 132.45 137.47 28.73 o 8 4 0 5266.17 5359.07 150.43 o 9 4 0 4323.52 4358.13 204.04 o 10 4 0 964.70 831.43 139.66 o 1 5 0 15784.32 16289.36 182.51 o 2 5 0 13286.49 13202.32 184.77 o 3 5 0 6387.51 6264.00 116.15 o 4 5 0 337.56 296.32 26.12 o 5 5 0 3528.31 3412.17 99.22 o 6 5 0 2449.00 2313.54 85.74 o 7 5 0 3497.23 3437.33 112.34 o 8 5 0 819.68 739.66 65.72 o 9 5 0 77.12 81.32 39.39 o 10 5 0 778.28 795.36 129.73 o 0 6 0 31095.63 31697.87 479.63 o 1 6 0 5195.25 4957.41 72.09 o 2 6 0 201.95 238.19 33.89 o 3 6 0 8199.71 8588.45 164.80 o 4 6 0 19192.68 18811.94 326.75 o 5 6 0 10419.65 10981.96 221.19 o 6 6 0 480.01 458.25 46.39 o 7 6 0 426.58 389.54 47.20 o 8 6 0 4107.90 4033.63 136.53 o 9 6 0 2942.94 2967.48 128.19 o 1 7 0 3506.37 3568.60 66.09 o 2 7 0 6816.93 6448.40 114.07 o 3 7 0 8619.75 8668.85 145.00 o 4 7 0 1560.76 1513.75 71.45 o 5 7 0 1220.69 1345.69 64.23 o 6 7 0 3798.25 3812.99 129.58 o 7 7 0 4018.34 4199.13 134.76 o 8 7 0 493.61 560.78 63.31 o 9 7 0 234.10 162.58 51.84 o 0 8 0 26550.45 28011.11 442.69 o 1 8 0 4110.77 4293.06 72.35 o 2 8 0 1584.28 1568.91 54.65 o 3 8 0 981.96 895.43 50.81 o 4 8 0 9978.69 9877.04 187.52 o 5 8 0 6527.99 6289.66 143.84 o 6 8 0 792.02 782.02 57.08 o 7 8 0 399.60 381.33 45.83 o 8 8 0 2986.28 2788.99 125.67 o 9 8 0 1933.88 1979.63 155.29 o 1 9 0 5865.19 6137.57 155.75 o 2 9 0 5158.42 5018.55 115.75 o 3 9 0 5283.82 5049.95 119.80 o 4 9 0 29.32 19.51 20.13 o 5 9 0 2143.08 2270.62 87.79 o 6 9 0 3423.99 3316.31 107.60 o 7 9 0 2442.49 2231.28 99.50 o 8 9 0 189.13 204.12 44.42 o 0 10 0 7592.52 8115.11 199.46 o 1 10 0 1440.90 1358.94 56.16 o 2 10 0 88.19 51.13 22.57 o 3 10 0 1127.78 1236.74 65.64 o 4 10 0 1981.42 1996.79 96.70 o 5 10 0 1433.71 1364.91 75.77 o 6 10 0 6.93 -23.53 23.53 o 7 10 0 133.45 83.14 34.47 o 8 10 0 1131.97 1158.49 112.79 o 1 11 0 8797.89 8775.29 198.56 o 2 11 0 13811.80 13772.40 311.78 o 3 11 0 9204.25 9163.10 281.84 o 4 11 0 572.45 513.41 49.00 o 5 11 0 2163.30 2111.67 95.24 o 6 11 0 5238.86 5069.84 208.04 o 7 11 0 5095.07 5151.05 154.96 o 0 12 0 1094.97 1026.09 167.25 o 1 12 0 179.63 139.00 48.34 o 2 12 0 0.12 19.90 25.18 o 3 12 0 324.85 296.60 42.18 o 4 12 0 942.10 960.22 97.86 o 5 12 0 853.19 857.77 68.44 o 6 12 0 3.90 19.55 34.47 o 1 13 0 3272.14 3312.17 155.67 o 2 13 0 5562.53 5579.30 166.95 o 3 13 0 5681.00 5227.50 144.44 o 4 13 0 441.54 315.55 48.94 o 5 13 0 1965.26 2118.80 106.97 o 0 14 0 167.86 150.83 98.06 o 1 14 0 18.52 -44.03 51.06 o 2 14 0 7.77 -33.11 43.46 o 3 14 0 86.48 69.86 36.91 o 4 14 0 37.84 4.15 37.49 o 1 15 0 3384.14 3729.35 244.85 o 2 15 0 5291.29 5460.11 295.56 o -10 1 1 1423.45 1594.43 174.79 o -9 1 1 265.70 250.47 67.00 o -8 1 1 6305.62 6714.58 151.71 o -7 1 1 11775.63 11968.51 201.42 o -6 1 1 11821.07 12789.69 146.03 o -5 1 1 1280.56 1383.34 31.59 o -4 1 1 1982.11 1804.45 32.28 o -3 1 1 25070.38 23445.07 223.89 o -2 1 1 12996.10 13247.64 185.93 o -1 1 1 4852.32 5211.08 182.20 o 1 1 1 52549.19 52422.72 675.44 o 2 1 1 49856.72 50352.86 657.63 o 3 1 1 15838.02 16686.60 188.21 o 4 1 1 628.86 702.67 22.87 o 5 1 1 6379.32 6704.52 88.20 o 6 1 1 6671.68 7154.18 112.51 o 7 1 1 4028.27 4111.38 85.23 o 8 1 1 563.24 722.25 53.90 o 9 1 1 2888.28 2954.80 337.12 o -10 2 1 223.02 172.49 127.71 o -9 2 1 342.76 220.07 48.90 o -8 2 1 100.21 94.45 25.45 o -7 2 1 2.50 3.48 15.24 o -6 2 1 1728.06 1798.84 46.88 o -5 2 1 516.83 528.55 22.54 o -4 2 1 1543.13 1652.65 32.70 o -3 2 1 652.94 696.21 21.70 o -2 2 1 3030.26 3086.53 64.60 o -1 2 1 23.73 18.75 7.50 o 0 2 1 6197.78 5961.87 118.20 o 2 2 1 2.12 6.75 7.46 o 3 2 1 396.90 368.74 27.37 o 4 2 1 1561.74 1662.81 53.68 o 5 2 1 1.55 -10.17 10.17 o 6 2 1 2.42 17.23 13.51 o 7 2 1 572.47 534.57 38.84 o 8 2 1 520.64 464.65 63.12 o 9 2 1 94.97 80.31 49.84 o 10 2 1 4.91 -59.39 61.28 o -10 3 1 1352.60 1583.91 139.63 o -9 3 1 255.71 207.91 60.56 o -8 3 1 7944.10 8124.01 189.34 o -7 3 1 21336.37 21833.89 380.57 o -6 3 1 10205.87 10490.32 165.57 o -5 3 1 7.87 22.32 13.24 o -4 3 1 29063.38 29606.97 408.50 o -3 3 1 68085.60 65737.27 853.16 o -2 3 1 20610.37 20009.99 656.07 o -1 3 1 11809.96 12441.95 177.33 o 0 3 1 18180.41 18495.62 284.47 o 1 3 1 22316.87 21221.50 292.04 o 2 3 1 45481.17 45873.23 787.70 o 3 3 1 11906.94 12256.41 174.17 o 4 3 1 1071.20 879.15 37.93 o 5 3 1 20582.87 21021.08 267.09 o 6 3 1 18202.45 18659.93 248.96 o 7 3 1 8842.33 8945.71 184.94 o 8 3 1 171.57 131.85 32.43 o 9 3 1 3216.75 3387.78 178.83 o 10 3 1 3751.97 3807.69 256.54 o -10 4 1 536.09 595.52 98.72 o -9 4 1 727.19 698.72 65.38 o -8 4 1 546.52 626.78 57.13 o -7 4 1 16.34 -2.84 18.90 o -6 4 1 851.34 849.84 85.26 o -5 4 1 3996.41 4116.80 88.36 o -4 4 1 3233.20 3221.30 79.14 o -3 4 1 1615.55 1726.29 56.37 o -2 4 1 377.24 324.96 19.24 o -1 4 1 3398.83 3413.51 53.28 o 0 4 1 8034.45 7861.79 112.81 o 1 4 1 1451.67 1369.78 42.63 o 2 4 1 7.25 -1.89 8.54 o 3 4 1 1967.88 1948.47 50.49 o 4 4 1 4112.14 4059.32 84.00 o 5 4 1 178.04 144.92 23.12 o 6 4 1 1.44 -6.56 17.46 o 7 4 1 987.54 997.91 61.47 o 8 4 1 1065.56 1026.14 71.73 o 9 4 1 415.19 437.98 74.88 o -10 5 1 890.38 907.22 81.39 o -9 5 1 199.16 160.12 42.68 o -8 5 1 4533.31 4460.35 138.27 o -7 5 1 7553.54 7273.37 239.13 o -6 5 1 4782.67 4874.09 162.54 o -5 5 1 464.20 493.77 41.39 o -4 5 1 7035.79 6962.22 127.38 o -3 5 1 32430.70 33053.32 453.16 o -2 5 1 38475.21 39293.35 443.26 o -1 5 1 18047.90 18975.23 266.69 o 0 5 1 3566.46 3663.48 59.00 o 1 5 1 21652.04 21717.02 542.38 o 2 5 1 15590.69 15791.89 238.43 o 3 5 1 1041.08 967.70 48.78 o 4 5 1 5141.85 5036.78 115.77 o 5 5 1 12482.84 12444.35 225.52 o 6 5 1 8118.57 8055.34 180.89 o 7 5 1 6000.79 5699.59 141.07 o 8 5 1 5.97 2.12 31.14 o 9 5 1 1409.69 1510.49 107.03 o -10 6 1 1026.34 880.15 81.04 o -9 6 1 1739.08 1854.65 104.62 o -8 6 1 1279.44 1365.59 85.51 o -7 6 1 10.23 4.33 22.69 o -6 6 1 1452.22 1328.90 71.75 o -5 6 1 4754.39 4603.56 138.97 o -4 6 1 6122.36 6108.30 138.97 o -3 6 1 166.94 298.90 23.46 o -2 6 1 151.48 160.94 14.65 o -1 6 1 14357.92 14134.47 178.17 o 0 6 1 6403.71 6395.07 99.14 o 1 6 1 1142.26 1083.72 50.20 o 2 6 1 866.34 919.73 38.49 o 3 6 1 7445.60 7407.56 126.85 o 4 6 1 3696.25 3856.30 85.90 o 5 6 1 1639.60 1669.26 76.90 o 6 6 1 225.24 158.85 32.55 o 7 6 1 1331.96 1442.93 106.57 o 8 6 1 2677.99 2649.42 127.36 o 9 6 1 738.16 579.44 94.76 o -9 7 1 15.16 -7.78 36.81 o -8 7 1 2016.93 1939.76 127.85 o -7 7 1 5574.56 5267.35 150.53 o -6 7 1 3917.39 3876.36 118.74 o -5 7 1 10.39 32.99 23.38 o -4 7 1 4633.18 4436.51 139.81 o -3 7 1 15020.41 15611.10 249.96 o -2 7 1 4531.63 4398.28 69.68 o -1 7 1 3296.75 3424.44 64.04 o 0 7 1 3747.24 3704.59 62.21 o 1 7 1 4745.85 4573.70 76.23 o 2 7 1 12556.22 12780.85 192.48 o 3 7 1 3872.29 3913.80 86.65 o 4 7 1 340.08 306.76 35.26 o 5 7 1 5691.19 5272.89 125.63 o 6 7 1 5786.20 5846.22 200.24 o 7 7 1 2755.31 2587.40 110.43 o 8 7 1 115.34 142.07 45.72 o 9 7 1 988.02 1035.67 97.74 o -9 8 1 3571.61 3400.05 143.83 o -8 8 1 2448.64 2279.56 113.06 o -7 8 1 18.09 55.80 30.51 o -6 8 1 5132.92 4801.71 138.12 o -5 8 1 12961.53 12305.45 225.24 o -4 8 1 5893.55 5814.30 129.81 o -3 8 1 1.65 60.62 22.47 o -2 8 1 7676.39 7541.97 130.38 o -1 8 1 15080.40 15456.29 187.84 o 0 8 1 14042.73 14083.29 173.90 o 1 8 1 1855.90 1877.60 60.76 o 2 8 1 587.50 617.56 37.90 o 3 8 1 9519.34 9614.87 193.07 o 4 8 1 15477.53 14517.21 251.76 o 5 8 1 2962.18 2781.97 90.94 o 6 8 1 2.00 -6.77 23.20 o 7 8 1 3747.90 3774.77 147.25 o 8 8 1 3965.34 3911.65 138.17 o -9 9 1 6.85 1.85 120.62 o -8 9 1 1174.67 1080.53 77.05 o -7 9 1 1483.74 1377.14 80.22 o -6 9 1 1280.98 1296.99 81.84 o -5 9 1 15.38 3.96 20.50 o -4 9 1 1215.06 1256.76 64.27 o -3 9 1 4085.18 3652.22 98.09 o -2 9 1 1413.46 1386.45 79.83 o -1 9 1 28.53 18.83 12.46 o 0 9 1 3290.99 3346.15 66.64 o 1 9 1 6690.10 6646.30 188.43 o 2 9 1 3939.81 3988.24 92.31 o 3 9 1 911.31 827.65 52.70 o 4 9 1 310.62 284.35 40.65 o 5 9 1 1841.51 1840.82 83.36 o 6 9 1 1336.35 1328.33 87.33 o 7 9 1 938.02 797.34 83.49 o 8 9 1 140.78 130.46 44.12 o -8 10 1 1117.21 986.44 75.63 o -7 10 1 5.30 -9.59 28.80 o -6 10 1 2263.59 2230.64 126.75 o -5 10 1 4817.88 4754.22 129.29 o -4 10 1 6435.21 6233.64 146.06 o -3 10 1 584.83 663.44 49.77 o -2 10 1 1967.04 1867.38 72.23 o -1 10 1 12681.95 12681.80 200.95 o 0 10 1 14208.70 14094.45 218.03 o 1 10 1 833.67 937.92 54.19 o 2 10 1 1229.54 1276.43 64.38 o 3 10 1 7912.73 7815.69 166.80 o 4 10 1 6197.55 6330.57 150.53 o 5 10 1 937.20 812.49 61.25 o 6 10 1 14.68 0.04 29.95 o 7 10 1 1704.35 1589.72 91.98 o -7 11 1 943.45 891.65 72.55 o -6 11 1 461.23 450.96 52.15 o -5 11 1 2.23 25.42 25.90 o -4 11 1 947.30 967.78 65.18 o -3 11 1 2705.03 2934.93 170.94 o -2 11 1 1242.68 1243.90 70.85 o -1 11 1 547.76 530.64 55.50 o 0 11 1 1320.11 1354.38 65.49 o 1 11 1 1402.63 1606.86 71.52 o 2 11 1 2945.56 3167.74 98.75 o 3 11 1 243.82 222.09 37.12 o 4 11 1 67.39 27.90 27.66 o 5 11 1 1244.58 1270.23 78.79 o 6 11 1 756.99 671.96 62.64 o 7 11 1 533.34 528.81 65.83 o -7 12 1 1.01 39.31 69.98 o -6 12 1 2367.14 2356.81 109.67 o -5 12 1 6124.79 6086.89 160.76 o -4 12 1 3464.75 3404.02 112.85 o -3 12 1 62.58 75.05 38.09 o -2 12 1 1664.36 1666.19 79.15 o -1 12 1 5080.14 5070.92 180.17 o 0 12 1 4453.35 5038.60 356.03 o 1 12 1 620.55 696.47 54.08 o 2 12 1 263.16 256.90 44.23 o 3 12 1 4033.90 4338.10 126.01 o 4 12 1 5594.60 5538.90 150.52 o 5 12 1 992.56 930.18 72.30 o 6 12 1 123.16 69.68 40.10 o -6 13 1 179.83 112.95 90.35 o -5 13 1 0.08 -9.48 33.58 o -4 13 1 95.11 45.59 36.18 o -3 13 1 565.97 606.54 57.40 o -2 13 1 234.92 101.76 52.38 o -1 13 1 257.59 274.77 59.45 o 0 13 1 31.06 9.31 46.98 o 1 13 1 45.62 62.67 58.46 o 2 13 1 168.79 184.15 40.72 o 3 13 1 0.95 3.26 30.97 o 4 13 1 28.18 68.90 36.80 o 5 13 1 423.19 314.05 53.12 o -4 14 1 3554.48 3635.42 131.79 o -3 14 1 66.62 85.96 55.65 o -2 14 1 1713.97 1650.35 128.73 o -1 14 1 6944.94 6617.63 296.35 o 0 14 1 5454.64 5123.14 254.48 o 1 14 1 496.98 530.59 109.02 o 2 14 1 875.75 992.66 131.25 o 3 14 1 4848.46 4986.19 148.59 o 4 14 1 4628.11 4702.65 544.37 o -2 15 1 37.06 39.46 72.46 o -1 15 1 0.00 45.20 70.08 o 0 15 1 58.93 -43.05 55.41 o 1 15 1 3.18 -11.67 66.28 o -11 0 2 4455.61 4855.01 421.64 o -10 0 2 9275.86 10352.12 579.78 o -9 0 2 3470.76 4044.55 336.13 o -8 0 2 196.67 215.15 40.34 o -7 0 2 6237.03 6322.55 126.15 o -6 0 2 26628.95 27741.13 393.75 o -5 0 2 21031.04 20127.15 586.92 o -4 0 2 22969.39 23981.71 329.74 o -3 0 2 353.81 346.82 23.12 o -2 0 2 50376.75 46736.50 958.71 o -1 0 2 79662.76 70871.15 2082.01 o 0 0 2 12836.88 13803.14 426.97 o 1 0 2 1877.23 2318.03 57.66 o 2 0 2 62938.18 62197.68 1043.42 o 3 0 2 54288.89 56359.64 831.39 o 4 0 2 25265.56 25456.23 396.18 o 5 0 2 302.42 292.20 27.53 o 6 0 2 56.15 103.33 26.30 o 7 0 2 9369.41 10108.04 258.38 o 8 0 2 4652.54 4559.08 346.57 o -11 1 2 49.71 -8.24 77.25 o -10 1 2 25.52 -9.37 72.83 o -9 1 2 56.25 28.74 34.67 o -8 1 2 288.50 344.97 37.52 o -7 1 2 195.34 203.74 19.52 o -6 1 2 515.60 539.11 24.67 o -5 1 2 355.30 335.58 18.14 o -4 1 2 152.24 143.97 11.79 o -3 1 2 5436.00 5326.64 88.20 o -2 1 2 41.99 32.62 11.06 o -1 1 2 17.43 8.96 8.48 o 0 1 2 183.85 208.75 12.69 o 1 1 2 3498.15 3463.24 62.01 o 2 1 2 96.65 125.06 13.81 o 3 1 2 131.40 81.15 23.80 o 4 1 2 361.97 367.55 33.09 o 5 1 2 40.51 31.76 11.73 o 6 1 2 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