#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217365.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_2217365_Fobs loop_ _publ_author_name 'Tsai, Chia-Jung' 'Liu, Yen-Hsiang' _publ_section_title ; Poly[diaquabis(2,2'-bipyridine)tris(\m~4~-2,2'-bipyridine-4,4'-dicarboxylato)dineodymium(III)] ; _journal_coeditor_code WW2111 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m260 _journal_page_last m261 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.809 _cell_angle_beta 88.645 _cell_angle_gamma 75.437 _cell_length_a 8.9914 _cell_length_b 12.5409 _cell_length_c 12.7455 _exptl_crystal_F_000 676.00 _reflns_d_resolution_high 0.8303 _[local]_cod_data_source_file ww2111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CJ203 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.18 _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 1109.92 120.42 70.39 o 2 0 0 2085.42 2030.20 39.40 o 3 0 0 8015.01 7613.57 112.37 o 4 0 0 3.72 12.67 3.45 o 5 0 0 5030.59 4845.52 88.12 o 6 0 0 293.04 281.85 16.03 o 7 0 0 1714.68 1636.81 79.51 o 9 0 0 158.76 144.68 19.18 o 10 0 0 1678.20 1672.02 72.73 o -10 1 0 538.83 577.40 27.90 o -9 1 0 1158.11 1176.97 46.74 o -8 1 0 10.22 8.89 7.64 o -7 1 0 3187.50 3129.63 94.49 o -6 1 0 1289.63 1228.85 31.46 o -5 1 0 4663.95 4577.56 106.77 o -4 1 0 3098.53 2749.43 85.40 o -3 1 0 39.28 44.49 3.49 o -2 1 0 4993.44 4670.65 75.14 o -1 1 0 155.83 135.34 9.60 o 1 1 0 25717.40 3899.70 976.04 o 2 1 0 2.14 15.43 3.09 o 3 1 0 2016.68 1884.85 47.96 o 4 1 0 6583.10 6554.29 114.43 o 5 1 0 3433.75 3437.90 93.17 o 6 1 0 3281.82 3212.68 97.61 o 7 1 0 0.79 8.37 6.83 o 8 1 0 2762.48 2870.13 91.05 o 9 1 0 1220.93 1271.74 66.59 o 10 1 0 1089.42 1191.34 48.13 o -9 2 0 1303.26 1277.12 58.19 o -8 2 0 1200.64 1254.33 65.89 o -7 2 0 616.97 659.05 37.51 o -6 2 0 3488.91 3367.80 67.52 o -5 2 0 287.02 277.67 8.60 o -4 2 0 3884.64 3582.10 62.00 o -3 2 0 4274.50 4032.20 67.35 o -2 2 0 1130.08 1133.85 21.76 o -1 2 0 6623.82 6714.28 85.17 o 0 2 0 266.37 257.56 9.32 o 1 2 0 2920.43 2945.22 47.80 o 2 2 0 3724.92 4182.53 65.78 o 3 2 0 6467.01 6903.18 108.35 o 4 2 0 10770.63 10746.25 286.59 o 5 2 0 378.22 389.23 11.77 o 6 2 0 2129.50 2188.67 63.22 o 7 2 0 1571.44 1587.29 74.86 o 8 2 0 2.38 -7.90 15.39 o 9 2 0 1518.74 1554.52 57.63 o 10 2 0 405.16 397.97 24.63 o -9 3 0 102.25 100.88 12.78 o -8 3 0 1179.51 1234.54 49.72 o -7 3 0 1204.56 1230.18 76.39 o -6 3 0 1934.43 1836.11 73.13 o -5 3 0 4324.91 4238.78 82.50 o -4 3 0 446.34 410.80 17.36 o -3 3 0 5303.38 5118.90 86.81 o -2 3 0 2396.05 2382.84 43.77 o -1 3 0 4331.24 4269.22 65.29 o 0 3 0 5166.86 5381.70 83.59 o 1 3 0 8550.53 9567.31 119.38 o 2 3 0 1572.27 1860.10 33.67 o 3 3 0 14.95 43.93 3.86 o 4 3 0 5297.20 5327.38 104.57 o 5 3 0 5958.39 6042.30 106.61 o 6 3 0 73.82 69.47 5.69 o 7 3 0 2369.53 2206.69 60.44 o 8 3 0 1051.44 1072.65 41.81 o 9 3 0 374.86 407.13 20.36 o 10 3 0 872.09 876.62 42.48 o -9 4 0 486.79 527.55 28.05 o -8 4 0 276.55 287.77 19.99 o -7 4 0 2378.55 2447.69 89.08 o -6 4 0 74.34 84.24 13.63 o -5 4 0 3121.74 3076.86 67.47 o -4 4 0 3110.73 3193.30 71.05 o -3 4 0 435.98 424.86 10.52 o -2 4 0 11417.81 11908.62 156.58 o -1 4 0 63.57 78.11 3.82 o 0 4 0 6214.55 6341.89 88.53 o 1 4 0 13658.23 14446.38 173.93 o 2 4 0 260.75 355.04 13.42 o 3 4 0 16863.15 17632.47 231.44 o 4 4 0 760.63 780.79 19.26 o 5 4 0 4376.41 4585.24 84.03 o 6 4 0 3009.08 3052.67 106.56 o 7 4 0 379.08 354.52 27.42 o 8 4 0 1151.15 1191.56 62.80 o 9 4 0 1487.54 1445.22 54.13 o 10 4 0 673.83 796.62 34.27 o -8 5 0 866.81 801.97 37.55 o -7 5 0 477.77 499.76 36.36 o -6 5 0 1636.11 1699.01 67.24 o -5 5 0 271.85 262.74 11.94 o -4 5 0 3880.87 3806.33 70.27 o -3 5 0 2485.32 2460.37 46.81 o -2 5 0 4302.57 4367.05 68.86 o -1 5 0 3819.72 3772.34 63.73 o 0 5 0 1433.96 1634.02 30.61 o 1 5 0 8885.30 9134.81 131.73 o 2 5 0 7833.87 8274.42 123.90 o 3 5 0 9312.82 9777.02 181.73 o 4 5 0 9994.21 10460.06 152.51 o 5 5 0 872.07 907.95 42.12 o 6 5 0 2294.67 2343.14 69.20 o 7 5 0 4733.73 4739.11 118.22 o 8 5 0 2693.25 2827.12 110.38 o 9 5 0 1183.68 1234.31 90.50 o 10 5 0 94.84 102.27 12.86 o -8 6 0 666.03 715.54 39.53 o -7 6 0 287.30 263.67 33.29 o -6 6 0 741.34 755.99 29.83 o -5 6 0 1784.77 1726.95 47.62 o -4 6 0 844.30 819.73 26.24 o -3 6 0 3299.34 3266.71 57.56 o -2 6 0 8.21 4.66 5.29 o -1 6 0 4645.66 4677.09 77.27 o 0 6 0 3027.19 2963.89 52.42 o 1 6 0 206.57 297.64 9.00 o 2 6 0 10187.58 10528.58 153.07 o 3 6 0 776.81 927.25 22.09 o 4 6 0 5583.52 5754.97 103.97 o 5 6 0 4435.44 4436.46 119.91 o 6 6 0 249.25 259.35 11.21 o 7 6 0 3551.04 3874.87 174.21 o 8 6 0 548.73 542.10 30.44 o 9 6 0 630.64 668.44 29.23 o 10 6 0 1540.27 1494.09 67.38 o -7 7 0 362.23 333.15 19.11 o -6 7 0 0.44 13.15 12.93 o -5 7 0 2732.23 2751.40 89.33 o -4 7 0 1236.44 1199.27 30.97 o -3 7 0 978.52 985.79 26.28 o -2 7 0 4680.63 4784.72 100.22 o -1 7 0 1001.09 1131.88 24.93 o 0 7 0 9783.14 10342.19 149.75 o 1 7 0 2038.22 2160.67 47.09 o 2 7 0 695.13 625.10 16.23 o 3 7 0 2996.37 3045.64 59.94 o 4 7 0 17.09 21.56 4.15 o 5 7 0 1694.15 1730.00 55.68 o 6 7 0 609.38 567.41 22.47 o 7 7 0 865.47 947.04 36.28 o 8 7 0 1755.38 1747.65 62.60 o 9 7 0 210.70 207.97 17.71 o -6 8 0 184.19 212.22 14.88 o -5 8 0 130.32 144.38 19.66 o -4 8 0 6828.24 6741.97 180.06 o -3 8 0 8.49 9.11 3.31 o -2 8 0 2068.52 1966.81 46.30 o -1 8 0 3088.95 3062.98 59.77 o 0 8 0 268.11 279.88 8.42 o 1 8 0 6792.20 6998.13 113.12 o 2 8 0 51.92 63.74 6.13 o 3 8 0 3625.06 3705.45 74.32 o 4 8 0 2102.67 2049.75 47.90 o 5 8 0 26.02 20.57 5.77 o 6 8 0 4188.79 4449.95 129.30 o 7 8 0 4.29 6.17 11.35 o 8 8 0 1628.58 1707.09 64.90 o 9 8 0 527.85 540.03 26.03 o 10 8 0 222.91 210.21 28.00 o -6 9 0 2186.74 2278.86 91.50 o -5 9 0 364.13 343.96 18.96 o -4 9 0 1370.71 1331.40 74.92 o -3 9 0 2583.74 2696.38 103.18 o -2 9 0 6.72 11.28 2.09 o -1 9 0 3586.10 3458.81 85.24 o 0 9 0 1610.43 1594.53 38.22 o 1 9 0 2100.65 2124.89 49.63 o 2 9 0 739.55 701.51 19.31 o 3 9 0 435.74 395.56 10.81 o 4 9 0 4224.60 4366.99 137.58 o 5 9 0 5882.56 6025.90 231.51 o 6 9 0 1506.41 1564.02 52.56 o 7 9 0 4091.87 4291.43 125.61 o 8 9 0 190.84 183.34 13.70 o 9 9 0 746.79 717.90 35.49 o -5 10 0 1535.19 1410.36 60.82 o -4 10 0 67.67 62.01 11.76 o -3 10 0 1770.51 1723.51 60.16 o -2 10 0 898.01 899.13 33.00 o -1 10 0 224.75 247.74 20.10 o 0 10 0 5219.37 5395.65 113.52 o 1 10 0 41.19 45.22 5.47 o 2 10 0 1812.48 1698.68 59.17 o 3 10 0 700.79 700.80 22.80 o 4 10 0 1083.32 1102.49 39.16 o 5 10 0 3062.55 3289.65 95.49 o 6 10 0 212.29 204.85 13.52 o 7 10 0 1403.29 1390.03 69.51 o 8 10 0 1616.50 1579.84 63.71 o 9 10 0 30.98 33.83 11.06 o -4 11 0 823.36 780.62 41.15 o -3 11 0 71.08 85.89 14.69 o -2 11 0 1690.92 1778.94 57.53 o -1 11 0 813.72 794.09 28.47 o 0 11 0 350.76 412.26 15.44 o 1 11 0 2701.02 2715.14 73.78 o 2 11 0 1.62 1.14 5.66 o 3 11 0 2915.05 3093.31 95.64 o 4 11 0 795.44 761.04 24.02 o 5 11 0 886.18 842.62 33.95 o 6 11 0 769.74 801.03 31.08 o 7 11 0 9.14 5.25 13.22 o 8 11 0 1107.86 1183.79 49.93 o -2 12 0 486.79 443.34 21.87 o -1 12 0 1400.72 1409.20 56.18 o 0 12 0 72.72 60.69 17.89 o 1 12 0 1387.04 1427.47 41.09 o 2 12 0 938.95 1010.74 29.32 o 3 12 0 425.21 399.84 15.40 o 4 12 0 2417.73 2462.69 78.48 o 5 12 0 686.76 552.65 32.32 o 6 12 0 590.97 620.52 29.27 o 7 12 0 465.87 506.18 25.99 o -1 13 0 911.47 823.97 37.26 o 0 13 0 1212.60 1187.33 64.36 o 1 13 0 40.64 29.42 10.03 o 2 13 0 2669.30 2613.88 97.82 o 3 13 0 1901.65 1897.44 77.37 o 4 13 0 2190.08 2162.79 87.50 o 5 13 0 1599.06 1603.84 62.38 o 6 13 0 109.80 86.18 11.83 o -5 -13 1 1436.58 1495.84 71.16 o -4 -13 1 797.96 768.61 34.64 o -3 -13 1 642.12 609.38 48.28 o -2 -13 1 1800.05 1814.97 65.93 o -1 -13 1 57.91 47.39 22.55 o 0 -13 1 971.73 882.79 57.35 o -7 -12 1 448.80 445.62 22.16 o -6 -12 1 1092.10 1096.37 45.33 o -5 -12 1 19.02 32.73 13.92 o -4 -12 1 2737.81 2759.57 191.45 o -3 -12 1 155.81 160.04 10.47 o -2 -12 1 701.53 747.93 43.69 o -1 -12 1 2262.30 2285.59 84.53 o 0 -12 1 41.95 47.94 9.88 o 1 -12 1 501.20 493.16 24.63 o 2 -12 1 162.09 140.79 18.99 o -8 -11 1 2220.83 2244.18 130.50 o -7 -11 1 13.50 9.37 19.61 o -6 -11 1 2901.58 2836.18 100.61 o -5 -11 1 80.83 102.13 12.49 o -4 -11 1 343.29 378.04 27.09 o -3 -11 1 2776.38 2802.84 86.48 o -2 -11 1 65.63 67.78 7.79 o -1 -11 1 2644.47 2762.21 67.42 o 0 -11 1 1976.13 1957.39 54.36 o 1 -11 1 277.06 240.44 15.43 o 2 -11 1 825.68 906.14 44.17 o 3 -11 1 15.34 1.87 19.21 o -9 -10 1 2.42 -7.60 14.80 o -8 -10 1 1072.84 996.31 44.30 o -7 -10 1 1016.84 1043.92 55.78 o -6 -10 1 488.23 492.20 22.35 o -5 -10 1 1948.45 1987.35 64.21 o -4 -10 1 30.12 32.88 8.23 o -3 -10 1 1939.01 1994.43 64.29 o -2 -10 1 3209.42 3236.61 103.18 o -1 -10 1 218.49 240.87 10.33 o 0 -10 1 4667.13 4937.34 113.07 o 1 -10 1 927.68 1041.58 35.87 o 2 -10 1 1277.50 1263.59 41.71 o 3 -10 1 1381.11 1427.43 56.44 o 4 -10 1 66.63 71.15 15.50 o -9 -9 1 1277.58 1363.49 59.44 o -8 -9 1 92.89 77.95 18.85 o -7 -9 1 937.12 1029.36 37.53 o -6 -9 1 505.12 575.77 24.63 o -5 -9 1 4674.14 4262.20 206.18 o -4 -9 1 1251.33 1208.10 37.74 o -3 -9 1 7.69 25.79 7.31 o -2 -9 1 2697.97 2696.14 58.84 o -1 -9 1 2944.32 2898.85 69.74 o 0 -9 1 1794.98 1791.96 55.70 o 1 -9 1 2716.34 2815.85 70.93 o 2 -9 1 24.78 30.27 13.70 o 3 -9 1 3193.69 3188.35 84.40 o 4 -9 1 1657.44 1515.23 59.41 o 5 -9 1 324.64 300.13 22.60 o -10 -8 1 70.35 42.72 16.24 o -9 -8 1 1291.86 1370.19 59.70 o -8 -8 1 1968.96 1985.94 75.51 o -7 -8 1 40.16 49.00 15.21 o -6 -8 1 3852.81 3928.65 157.39 o -5 -8 1 1442.27 1390.11 52.31 o -4 -8 1 3821.25 3846.27 84.59 o -3 -8 1 3409.25 3434.13 73.29 o -2 -8 1 252.85 265.31 14.11 o -1 -8 1 3805.41 3837.09 70.18 o 0 -8 1 12.68 11.72 4.15 o 1 -8 1 2130.56 2125.79 44.28 o 2 -8 1 1490.36 1496.96 43.69 o 3 -8 1 417.76 448.21 12.68 o 4 -8 1 4179.54 4169.53 131.69 o 5 -8 1 723.96 728.44 53.10 o 6 -8 1 464.62 534.74 27.31 o -10 -7 1 980.88 947.09 45.76 o -9 -7 1 2.98 10.76 13.63 o -8 -7 1 1649.94 1808.10 62.14 o -7 -7 1 437.68 505.87 52.53 o -6 -7 1 192.33 188.06 14.18 o -5 -7 1 6467.54 6333.41 153.28 o -4 -7 1 696.37 710.89 28.96 o -3 -7 1 7334.77 7844.50 141.89 o -2 -7 1 3625.76 3827.25 75.12 o -1 -7 1 785.64 762.03 17.81 o 0 -7 1 2465.24 2344.10 45.24 o 1 -7 1 81.55 93.24 4.70 o 2 -7 1 2290.51 2257.45 47.63 o 3 -7 1 3150.19 3217.52 73.05 o 4 -7 1 2190.68 2110.39 58.68 o 5 -7 1 2395.85 2448.77 75.17 o 6 -7 1 15.96 8.78 9.26 o 7 -7 1 1318.27 1250.48 55.87 o -10 -6 1 1461.35 1425.85 62.51 o -9 -6 1 915.93 963.41 36.82 o -8 -6 1 660.17 750.98 39.28 o -7 -6 1 2905.02 2904.30 145.55 o -6 -6 1 11.31 9.44 4.59 o -5 -6 1 10879.21 11168.94 231.43 o -4 -6 1 7647.39 7702.98 180.12 o -3 -6 1 1771.78 1872.98 44.96 o -2 -6 1 4181.75 4209.81 71.17 o -1 -6 1 1737.22 1815.47 37.07 o 0 -6 1 3357.47 3322.65 61.27 o 1 -6 1 3240.78 3317.78 56.40 o 2 -6 1 157.91 132.80 8.49 o 3 -6 1 2079.77 2062.52 39.52 o 4 -6 1 781.11 780.39 31.97 o 5 -6 1 1396.06 1397.13 44.45 o 6 -6 1 1815.51 1850.72 107.70 o 7 -6 1 428.62 420.08 28.49 o 8 -6 1 1019.56 1015.46 76.63 o -10 -5 1 406.81 371.33 21.32 o -9 -5 1 1367.92 1542.82 50.95 o -8 -5 1 838.32 897.30 37.05 o -7 -5 1 592.92 583.07 41.41 o -6 -5 1 3524.45 3562.39 109.60 o -5 -5 1 1097.21 1141.57 41.00 o -4 -5 1 5972.96 5857.31 114.92 o -3 -5 1 1896.78 1964.60 40.46 o -2 -5 1 8533.70 9457.70 139.46 o -1 -5 1 2018.11 1969.09 37.10 o 0 -5 1 1506.81 1787.63 36.66 o 1 -5 1 11134.38 11905.85 147.33 o 2 -5 1 3007.99 3231.98 54.64 o 3 -5 1 1518.63 1494.33 33.92 o 4 -5 1 4854.71 4761.63 89.04 o 5 -5 1 1.45 14.55 4.74 o 6 -5 1 1642.58 1681.23 62.04 o 7 -5 1 499.01 563.48 24.01 o 8 -5 1 486.79 463.12 23.34 o -10 -4 1 464.27 491.23 32.38 o -9 -4 1 73.83 67.92 11.09 o -8 -4 1 4694.27 4760.57 165.02 o -7 -4 1 1.99 1.36 7.20 o -6 -4 1 1504.35 1461.16 45.67 o -5 -4 1 2691.64 2798.82 70.56 o -4 -4 1 831.90 828.42 19.52 o -3 -4 1 1460.67 1289.08 27.92 o -2 -4 1 128.37 158.13 5.55 o -1 -4 1 4398.60 4451.55 83.06 o 0 -4 1 5911.71 6013.51 93.83 o 1 -4 1 1445.27 1589.25 26.07 o 2 -4 1 13645.90 14458.79 196.63 o 3 -4 1 377.06 359.61 8.68 o 4 -4 1 1243.13 1151.47 25.39 o 5 -4 1 3568.25 3589.34 82.29 o 6 -4 1 38.33 46.36 10.03 o 7 -4 1 2019.15 2071.00 68.38 o 8 -4 1 169.00 150.27 13.70 o 9 -4 1 199.78 269.68 29.80 o -10 -3 1 1934.12 2001.67 79.91 o -9 -3 1 3.75 21.97 9.22 o -8 -3 1 68.16 75.90 9.81 o -7 -3 1 3355.97 3403.24 168.07 o -6 -3 1 3.06 13.74 5.47 o -5 -3 1 2640.68 2444.22 57.07 o -4 -3 1 7553.48 7977.56 152.00 o -3 -3 1 42.58 36.15 3.38 o -2 -3 1 3634.14 3676.16 58.98 o -1 -3 1 481.05 545.10 11.97 o 0 -3 1 7246.38 7281.06 95.09 o 1 -3 1 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