#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209309.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_2209309_Fobs loop_ _publ_author_name 'He, Qin' 'Zi, Jun-Feng' 'Zhang, Fu-Juan' _publ_section_title ; Poly[diaqua-\m~6~-succinato-di-\m~5~-succinatodineodymium(III)] ; _journal_coeditor_code SJ2053 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1266 _journal_page_last m1267 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.987 _cell_angle_beta 97.015 _cell_angle_gamma 103.514 _cell_length_a 7.8431 _cell_length_b 8.1114 _cell_length_c 14.2180 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7628 _[local]_cod_data_source_file sj2053Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shx97 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.85 _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 0 677.09 721.45 9.28 o 2 0 0 798.95 770.50 19.31 o 3 0 0 397.06 358.43 9.33 o 4 0 0 34780.81 35117.14 407.16 o 5 0 0 2172.59 2318.06 22.94 o 6 0 0 1160.38 1183.89 31.43 o 7 0 0 9382.80 9200.22 133.57 o 8 0 0 2259.59 2106.79 51.96 o 9 0 0 281.28 277.34 23.91 o -9 1 0 443.45 480.93 28.57 o -8 1 0 3864.84 3783.20 73.22 o -7 1 0 2015.29 2036.26 46.36 o -6 1 0 5120.78 5218.05 56.29 o -5 1 0 90.56 101.92 11.86 o -4 1 0 21798.19 21953.64 153.43 o -3 1 0 109.87 113.37 4.23 o -2 1 0 9621.06 9874.20 119.29 o -1 1 0 361.77 381.98 9.44 o 0 1 0 62426.47 60398.07 682.34 o 1 1 0 5114.18 5167.99 66.58 o 2 1 0 1354.37 1432.03 15.61 o 3 1 0 3613.09 3471.03 27.73 o 4 1 0 8572.93 8507.13 116.81 o 5 1 0 3485.61 3501.42 40.02 o 6 1 0 274.44 278.72 11.74 o 7 1 0 11449.24 11082.14 156.72 o 8 1 0 274.12 288.14 22.81 o 9 1 0 43.11 43.38 17.55 o -9 2 0 259.57 269.50 22.10 o -8 2 0 1615.60 1617.71 43.78 o -7 2 0 237.03 267.20 17.66 o -6 2 0 9793.67 9620.26 97.54 o -5 2 0 1.74 0.05 7.35 o -4 2 0 10060.13 9430.71 123.20 o -3 2 0 45.59 86.98 10.04 o -2 2 0 7969.28 7903.07 100.63 o -1 2 0 1357.79 1389.24 21.93 o 0 2 0 4323.47 4213.05 37.98 o 1 2 0 430.98 395.85 5.99 o 2 2 0 2205.62 2204.11 25.36 o 3 2 0 6985.19 6946.13 116.55 o 4 2 0 2477.44 2370.83 30.48 o 5 2 0 2838.97 2826.49 36.42 o 6 2 0 42.59 44.66 7.67 o 7 2 0 6673.60 6595.56 106.55 o 8 2 0 3.80 3.51 13.22 o -9 3 0 78.40 69.70 15.68 o -8 3 0 748.13 786.75 30.44 o -7 3 0 345.74 346.23 14.22 o -6 3 0 24582.11 24279.56 298.39 o -5 3 0 54.95 67.84 10.91 o -4 3 0 7968.64 7901.47 109.75 o -3 3 0 2622.09 2665.21 46.78 o -2 3 0 17162.24 17329.94 143.61 o -1 3 0 442.47 444.76 9.35 o 0 3 0 1932.79 1762.70 34.37 o 1 3 0 22036.73 22285.52 148.12 o 2 3 0 1955.65 2008.57 18.85 o 3 3 0 5282.82 5133.24 52.95 o 4 3 0 362.75 381.32 12.63 o 5 3 0 8580.22 8616.88 85.40 o 6 3 0 10.90 12.21 9.84 o 7 3 0 4889.78 4849.83 129.23 o 8 3 0 64.48 79.79 18.76 o -9 4 0 32.45 34.66 14.53 o -8 4 0 2.33 26.43 19.96 o -7 4 0 183.26 176.87 18.32 o -6 4 0 29509.36 27959.71 343.26 o -5 4 0 332.99 352.33 20.51 o -4 4 0 2554.97 2634.45 51.76 o -3 4 0 4879.07 4712.37 44.60 o -2 4 0 11385.85 11396.44 111.76 o -1 4 0 30.54 39.05 6.28 o 0 4 0 434.50 377.09 10.08 o 1 4 0 34766.77 35003.97 287.59 o 2 4 0 33.65 64.24 24.32 o 3 4 0 2942.61 2891.01 54.42 o 4 4 0 84.62 91.00 8.42 o 5 4 0 7941.47 7979.30 82.67 o 6 4 0 454.96 479.37 18.59 o 7 4 0 3013.09 3121.42 48.13 o -9 5 0 11.25 7.99 11.21 o -8 5 0 182.31 150.99 13.24 o -7 5 0 673.49 681.66 32.03 o -6 5 0 6339.68 6243.89 103.27 o -5 5 0 1399.28 1401.88 39.61 o -4 5 0 1257.21 1331.37 36.65 o -3 5 0 9456.97 9241.77 82.48 o -2 5 0 4331.41 4199.95 44.08 o -1 5 0 854.34 901.54 45.78 o 0 5 0 919.83 908.00 20.27 o 1 5 0 22388.90 22118.69 183.12 o 2 5 0 126.83 142.48 13.05 o 3 5 0 111.29 104.47 13.05 o 4 5 0 8.04 11.30 7.25 o 5 5 0 5876.31 5852.90 68.28 o 6 5 0 251.29 248.68 15.84 o 7 5 0 1067.77 1140.14 43.88 o -9 6 0 1034.12 957.37 38.40 o -8 6 0 267.80 294.40 27.15 o -7 6 0 1951.71 1891.70 53.77 o -6 6 0 2478.33 2324.68 56.79 o -5 6 0 3428.35 3432.92 69.43 o -4 6 0 416.12 400.21 22.10 o -3 6 0 14647.34 14287.15 188.64 o -2 6 0 741.92 748.21 16.63 o -1 6 0 3432.45 3371.93 40.27 o 0 6 0 415.01 452.37 14.02 o 1 6 0 10859.61 10733.38 141.31 o 2 6 0 476.57 462.41 22.82 o 3 6 0 404.43 429.60 24.08 o 4 6 0 303.06 319.24 23.47 o 5 6 0 3322.14 3573.33 73.48 o 6 6 0 435.64 426.96 30.66 o -9 7 0 3329.07 3162.02 72.10 o -8 7 0 884.15 895.58 43.22 o -7 7 0 828.84 855.87 38.01 o -6 7 0 897.51 911.29 37.96 o -5 7 0 8950.23 8602.47 134.37 o -4 7 0 0.36 3.02 10.64 o -3 7 0 5325.24 5292.44 89.95 o -2 7 0 209.05 206.76 11.43 o -1 7 0 4642.34 4737.94 55.13 o 0 7 0 49.22 48.26 11.35 o 1 7 0 5565.52 5408.97 86.77 o 2 7 0 1031.33 1048.46 34.67 o 3 7 0 115.73 127.56 17.44 o 4 7 0 697.37 715.87 33.57 o 5 7 0 1800.65 1891.92 54.75 o -7 8 0 170.75 176.97 24.84 o -6 8 0 487.34 480.72 31.70 o -5 8 0 7030.52 6770.14 116.33 o -4 8 0 9.63 14.53 14.15 o -3 8 0 2932.86 2960.02 64.15 o -2 8 0 45.43 46.72 13.98 o -1 8 0 2729.43 2772.32 55.15 o 0 8 0 25.81 15.25 12.28 o 1 8 0 3018.52 3100.35 63.55 o 2 8 0 1625.39 1664.08 46.85 o 3 8 0 147.01 168.80 21.17 o -6 9 0 134.07 135.07 23.42 o -5 9 0 7169.18 7318.00 126.37 o -4 9 0 24.62 23.91 14.97 o -3 9 0 1434.53 1367.74 44.93 o -1 9 0 3039.44 3132.32 63.33 o 0 9 0 39.38 40.09 15.90 o 1 9 0 1723.28 1770.29 49.70 o 2 9 0 2890.44 2887.52 66.83 o -4 10 0 439.74 478.96 33.78 o 0 10 0 180.25 192.22 23.80 o 0 -10 1 1910.38 1874.12 52.17 o 4 -10 1 461.08 462.94 34.06 o -2 -9 1 0.52 6.91 16.18 o -1 -9 1 3053.70 2980.80 65.30 o 0 -9 1 628.46 624.32 29.73 o 1 -9 1 1997.75 1950.71 48.33 o 3 -9 1 9201.11 9010.37 139.35 o 4 -9 1 0.18 9.93 15.63 o 5 -9 1 449.23 410.79 31.04 o 6 -9 1 464.20 452.41 33.46 o -3 -8 1 2887.88 3008.75 66.78 o -2 -8 1 109.94 102.94 17.11 o -1 -8 1 1435.67 1401.88 40.81 o 0 -8 1 747.89 724.28 28.47 o 1 -8 1 4221.36 4218.95 71.58 o 2 -8 1 46.64 60.65 14.15 o 3 -8 1 8767.45 8365.29 128.59 o 4 -8 1 594.11 588.02 30.39 o 5 -8 1 1166.43 1101.57 41.14 o 6 -8 1 478.96 466.13 31.32 o 7 -8 1 4688.68 4593.55 96.17 o -5 -7 1 7.92 -7.84 15.85 o -4 -7 1 784.92 803.86 34.66 o -3 -7 1 5143.73 5107.10 88.61 o -2 -7 1 61.25 60.38 13.22 o -1 -7 1 963.03 942.81 31.05 o 0 -7 1 4.58 1.43 9.27 o 1 -7 1 10163.52 10165.33 96.25 o 2 -7 1 0.08 -0.94 6.23 o 3 -7 1 5142.77 4976.19 85.55 o 4 -7 1 3922.15 3804.80 74.00 o 5 -7 1 3423.99 3353.62 71.08 o 6 -7 1 57.55 48.42 16.62 o 7 -7 1 3464.84 3367.23 77.33 o 8 -7 1 7623.53 7478.55 131.93 o -6 -6 1 387.58 411.16 30.99 o -5 -6 1 122.98 116.70 18.48 o -4 -6 1 29.59 33.43 9.27 o -3 -6 1 12763.84 12704.37 168.28 o -2 -6 1 6.94 12.06 9.71 o -1 -6 1 354.24 354.63 19.42 o 0 -6 1 4562.11 4489.94 74.02 o 1 -6 1 8775.26 8763.60 82.85 o 2 -6 1 114.85 118.02 8.17 o 3 -6 1 2629.31 2599.39 53.78 o 4 -6 1 9969.56 9756.28 141.00 o 5 -6 1 1409.16 1496.03 43.34 o 6 -6 1 34.84 25.12 12.89 o 7 -6 1 826.98 766.42 35.54 o 8 -6 1 8140.24 7995.25 135.02 o 9 -6 1 38.32 34.11 12.70 o -7 -5 1 3404.45 3664.37 77.43 o -6 -5 1 58.35 59.62 11.59 o -5 -5 1 1199.18 1204.31 40.13 o -4 -5 1 48.59 59.21 14.18 o -3 -5 1 15306.82 15227.38 137.30 o -2 -5 1 403.26 413.71 19.80 o -1 -5 1 55.11 58.24 8.39 o 0 -5 1 3549.46 3590.95 39.97 o 1 -5 1 3706.84 3704.89 40.72 o 2 -5 1 1052.19 1011.18 17.57 o 3 -5 1 631.38 622.27 12.77 o 4 -5 1 19489.40 19533.72 246.73 o 5 -5 1 532.88 541.95 25.89 o 6 -5 1 14.26 9.87 10.91 o 7 -5 1 66.78 62.68 16.29 o 8 -5 1 7440.27 7156.44 120.95 o 9 -5 1 8.31 14.71 11.35 o -8 -4 1 3.13 3.29 17.66 o -7 -4 1 3400.83 3524.87 71.45 o -6 -4 1 99.15 101.42 11.26 o -5 -4 1 2686.48 2695.62 39.39 o -4 -4 1 270.97 278.47 12.59 o -3 -4 1 16491.29 16691.33 146.08 o -2 -4 1 3922.59 3974.29 44.46 o -1 -4 1 13.10 16.26 4.11 o 0 -4 1 3251.87 3059.22 33.63 o 1 -4 1 22523.27 23125.96 187.72 o 2 -4 1 12254.01 12464.65 105.84 o 3 -4 1 28.35 28.71 3.46 o 4 -4 1 15546.44 15626.97 199.38 o 5 -4 1 531.21 518.92 23.69 o 6 -4 1 2499.15 2392.86 53.62 o 7 -4 1 28.22 17.11 13.16 o 8 -4 1 6036.24 5957.30 71.55 o 9 -4 1 363.88 350.29 25.12 o -8 -3 1 20.83 22.16 15.36 o -7 -3 1 2948.48 2852.77 43.41 o -6 -3 1 1903.77 1837.88 31.63 o -5 -3 1 4917.99 4885.17 55.69 o -4 -3 1 307.15 295.36 11.62 o -3 -3 1 4982.70 4750.77 50.23 o -2 -3 1 24484.46 25146.65 179.99 o -1 -3 1 323.25 327.97 8.53 o 0 -3 1 3331.13 3187.03 32.54 o 1 -3 1 9405.99 9686.21 82.49 o 2 -3 1 42319.02 42536.37 353.22 o 3 -3 1 118.16 128.66 10.91 o 4 -3 1 10326.06 10449.03 138.25 o 5 -3 1 342.01 373.34 19.42 o 6 -3 1 6702.38 6578.66 100.99 o 7 -3 1 467.96 443.43 25.23 o 8 -3 1 7367.68 7243.02 114.81 o 9 -3 1 2276.80 2122.74 54.92 o -8 -2 1 48.87 58.84 15.79 o -7 -2 1 1770.42 1715.92 45.54 o -6 -2 1 6713.52 6493.78 138.33 o -5 -2 1 3233.07 3147.46 39.35 o -4 -2 1 0.12 6.18 4.11 o -3 -2 1 1546.14 1423.65 20.76 o -2 -2 1 25902.34 25447.71 216.16 o -1 -2 1 262.66 323.83 7.97 o 0 -2 1 3685.51 3814.89 35.03 o 1 -2 1 6.35 4.93 3.15 o 2 -2 1 15929.40 15865.54 188.39 o 3 -2 1 1.22 -8.06 5.37 o 4 -2 1 11930.90 11885.62 150.56 o 5 -2 1 3852.99 3930.04 64.19 o 6 -2 1 2456.72 2369.76 33.63 o 7 -2 1 47.09 72.15 8.70 o 8 -2 1 5197.93 5191.04 90.15 o 9 -2 1 5608.68 5442.92 98.17 o -9 -1 1 6355.97 6118.50 110.42 o -8 -1 1 395.58 404.59 25.45 o -7 -1 1 1536.26 1522.26 41.15 o -6 -1 1 5915.81 5898.82 62.02 o -5 -1 1 3673.39 3579.46 40.99 o -4 -1 1 516.29 534.82 8.94 o -3 -1 1 1158.20 1101.28 11.47 o -2 -1 1 46992.02 46678.35 409.13 o -1 -1 1 404.33 431.76 7.29 o 0 -1 1 3594.02 3740.54 32.49 o 1 -1 1 4.64 -2.41 2.80 o 2 -1 1 20540.08 20998.52 346.97 o 3 -1 1 361.72 321.30 6.15 o 4 -1 1 10270.98 10537.13 95.67 o 5 -1 1 4389.88 4347.79 47.13 o 6 -1 1 2146.12 2200.94 31.20 o 7 -1 1 12.81 10.75 9.10 o 8 -1 1 2868.06 2891.15 61.95 o 9 -1 1 4280.65 4196.21 83.26 o -9 0 1 4565.32 4566.30 89.20 o -8 0 1 2029.31 2029.33 51.02 o -7 0 1 525.99 529.44 23.97 o -6 0 1 10182.89 10518.12 143.66 o -5 0 1 6913.42 7130.43 54.14 o -4 0 1 6114.19 6395.04 60.44 o -3 0 1 250.54 246.19 6.84 o -2 0 1 24022.58 24253.10 376.19 o -1 0 1 390.99 414.32 5.52 o 0 0 1 101.03 96.44 6.90 o 1 0 1 2543.85 2718.43 32.47 o 2 0 1 16671.82 16903.68 143.56 o 3 0 1 3003.06 3062.86 24.75 o 4 0 1 4331.16 4378.33 34.85 o 5 0 1 11373.66 11377.68 93.19 o 6 0 1 1653.28 1691.72 38.95 o 7 0 1 379.34 381.56 21.12 o 8 0 1 620.94 625.26 28.96 o 9 0 1 5483.38 5337.77 98.60 o -9 1 1 1310.49 1319.64 42.46 o -8 1 1 6087.56 6067.17 101.21 o -7 1 1 12.27 21.44 8.56 o -6 1 1 9226.38 9116.18 87.14 o -5 1 1 302.33 339.39 9.87 o -4 1 1 15299.54 15814.52 107.32 o -3 1 1 245.95 241.60 5.17 o -2 1 1 15648.65 16011.58 307.08 o -1 1 1 550.72 552.41 6.78 o 0 1 1 614.55 619.71 7.60 o 1 1 1 20465.21 20474.07 157.71 o 2 1 1 24168.90 23836.50 367.99 o 3 1 1 6941.57 7039.35 82.50 o 4 1 1 345.76 340.33 7.50 o 5 1 1 13475.31 13936.52 121.39 o 6 1 1 556.17 573.67 15.37 o 7 1 1 1424.04 1399.43 39.06 o 8 1 1 81.68 73.21 15.47 o 9 1 1 6099.93 6106.06 109.92 o -9 2 1 951.54 881.34 35.32 o -8 2 1 9492.95 9262.36 137.84 o -7 2 1 6.32 5.48 8.23 o -6 2 1 6284.54 6385.94 66.59 o -5 2 1 1396.01 1435.48 22.80 o -4 2 1 13990.01 13740.36 170.84 o -3 2 1 4.11 5.70 5.43 o -2 2 1 28247.43 27543.89 554.11 o -1 2 1 7148.92 6941.32 58.65 o 0 2 1 525.11 491.40 11.52 o 1 2 1 1756.52 1707.63 15.16 o 2 2 1 15956.76 16011.65 190.90 o 3 2 1 15901.82 16269.27 136.63 o 4 2 1 657.79 633.10 18.24 o 5 2 1 8955.19 8825.67 84.31 o 6 2 1 681.06 682.87 18.07 o 7 2 1 1053.14 983.89 33.90 o 8 2 1 20.81 20.95 14.81 o -9 3 1 6.96 8.39 12.89 o -8 3 1 14005.74 13661.60 187.82 o -7 3 1 34.97 36.75 7.33 o -6 3 1 3933.67 3909.74 47.48 o -5 3 1 5243.74 5184.91 81.19 o -4 3 1 10747.64 10657.03 140.43 o -3 3 1 94.01 116.91 13.24 o -2 3 1 16708.76 16218.54 134.90 o -1 3 1 13602.89 13207.71 132.66 o 0 3 1 128.34 111.44 5.51 o 1 3 1 2977.92 3007.10 43.27 o 2 3 1 3953.17 4080.09 37.51 o 3 3 1 14059.58 13746.84 119.63 o 4 3 1 91.69 104.67 7.85 o 5 3 1 8283.89 8408.72 83.56 o 6 3 1 36.49 45.78 8.62 o 7 3 1 1629.47 1647.52 32.04 o 8 3 1 9.04 12.28 17.44 o -9 4 1 115.02 131.84 18.10 o -8 4 1 6785.35 6622.96 76.46 o -7 4 1 263.24 250.96 13.24 o -6 4 1 873.59 860.09 31.32 o -5 4 1 9100.58 8948.13 127.92 o -4 4 1 2828.06 2779.50 53.14 o -3 4 1 812.13 805.23 16.79 o -2 4 1 1850.87 1731.41 22.09 o -1 4 1 26300.39 26514.52 213.57 o 0 4 1 31.54 51.79 4.82 o 1 4 1 913.42 934.98 15.92 o 2 4 1 29.81 38.22 5.44 o 3 4 1 13018.57 13022.21 122.42 o 4 4 1 49.18 62.24 16.23 o 5 4 1 2847.42 2914.37 41.21 o 6 4 1 2386.71 2438.40 49.93 o 7 4 1 1842.25 1865.44 36.53 o -9 5 1 266.18 299.41 18.20 o -8 5 1 5660.00 5558.13 69.18 o -7 5 1 821.87 774.32 33.40 o -6 5 1 35.72 35.54 13.16 o -5 5 1 9491.61 9299.50 135.44 o -4 5 1 3417.55 3418.23 64.23 o -3 5 1 2867.44 2793.15 31.80 o -2 5 1 503.54 496.28 19.83 o -1 5 1 20886.92 20979.17 174.26 o 0 5 1 150.69 165.12 8.41 o 1 5 1 1.19 16.98 11.19 o 2 5 1 167.63 164.97 13.66 o 3 5 1 11594.90 11776.47 192.12 o 4 5 1 234.54 245.59 18.87 o 5 5 1 328.11 364.00 25.12 o 6 5 1 1838.29 1873.76 51.29 o 7 5 1 1371.38 1454.84 48.82 o -9 6 1 513.87 516.76 23.27 o -8 6 1 5753.04 5603.11 84.36 o -7 6 1 4793.40 4615.62 90.25 o -6 6 1 3.14 0.11 12.78 o -5 6 1 4361.44 4331.99 80.87 o -4 6 1 1765.36 1754.41 45.37 o -3 6 1 7986.20 7837.25 116.42 o -2 6 1 4.39 6.18 5.07 o -1 6 1 17615.18 17588.33 258.85 o 0 6 1 277.70 281.17 12.02 o 1 6 1 189.99 196.72 15.47 o 2 6 1 1070.18 1098.36 33.52 o 3 6 1 9911.65 10081.64 141.60 o 4 6 1 1725.64 1756.97 47.73 o 5 6 1 2.07 7.73 14.48 o 6 6 1 2280.17 2411.77 62.38 o -8 7 1 1440.23 1447.97 51.07 o -7 7 1 7618.48 7425.87 127.54 o -6 7 1 0.29 8.23 12.94 o -5 7 1 3488.95 3472.27 72.89 o -4 7 1 4.89 50.23 14.04 o -3 7 1 5191.70 5225.42 89.34 o -2 7 1 5.79 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