#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:52:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181199 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/78/2227891.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227891_Fobs loop_ _publ_author_name 'Pan, Zi-Yu' 'Chen, Jin-Hua' 'Lin, Jian-Fen' 'Xu, Xuan' 'Luo, Yi-Fan' _publ_section_title ; Poly[(acetato-\k^2^O,O')aqua(\m~4~-1H-benzimidazole-5,6-dicarboxylato-\k^5^N^3^:O^5^,O^5'^:O^5^,O^6^:O^6'^)praseodymium(III)] ; _journal_coeditor_code PK2264 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1302 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.075 _cell_angle_beta 86.498 _cell_angle_gamma 84.274 _cell_length_a 7.4284 _cell_length_b 9.0109 _cell_length_c 9.7239 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8348 _cod_data_source_file pk2264Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P -1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 164.21 _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 4081.87 3856.03 120.75 o 2 0 0 657.31 715.01 34.38 o 3 0 0 5393.86 5023.17 124.38 o 4 0 0 8675.10 8024.67 239.47 o 5 0 0 0.29 2.32 2.13 o 6 0 0 2479.65 2647.79 86.13 o 7 0 0 2824.82 2974.97 120.44 o 8 0 0 1978.53 2024.86 71.80 o -8 1 0 2780.39 2752.58 93.05 o -7 1 0 737.21 715.08 30.27 o -6 1 0 1.32 0.62 2.63 o -5 1 0 3777.47 3943.96 100.47 o -4 1 0 6082.74 6209.18 154.66 o -3 1 0 1384.96 1462.53 50.18 o -2 1 0 1602.30 1578.08 40.62 o -1 1 0 6825.45 7431.70 180.15 o 0 1 0 16463.20 14451.36 557.77 o 1 1 0 6422.90 6254.42 303.84 o 2 1 0 8256.50 6614.15 301.70 o 3 1 0 4529.77 3811.53 115.24 o 4 1 0 314.97 291.23 45.49 o 5 1 0 3679.87 3499.10 109.54 o 6 1 0 2898.55 2732.53 88.75 o 7 1 0 1276.78 1159.99 44.07 o 8 1 0 120.36 132.23 13.54 o -8 2 0 899.08 886.78 37.28 o -7 2 0 2.02 3.03 3.90 o -6 2 0 2342.65 2259.65 74.71 o -5 2 0 4391.02 4554.78 138.93 o -4 2 0 663.66 690.92 21.26 o -3 2 0 1116.86 1091.52 30.19 o -2 2 0 5358.98 5076.24 148.25 o -1 2 0 26963.83 26251.04 1320.16 o 0 2 0 3416.01 3343.43 150.04 o 1 2 0 1711.05 1634.61 53.33 o 2 2 0 7872.19 7247.59 238.76 o 3 2 0 238.95 245.44 11.11 o 4 2 0 3889.70 3568.52 110.03 o 5 2 0 3246.45 2955.49 93.76 o 6 2 0 1106.93 1064.16 39.62 o 7 2 0 5.91 6.66 5.77 o 8 2 0 2054.37 1823.27 65.69 o -8 3 0 3.94 3.58 4.62 o -7 3 0 852.05 815.42 71.82 o -6 3 0 4183.79 4177.75 130.97 o -5 3 0 120.81 127.04 8.02 o -4 3 0 1014.62 950.15 28.19 o -3 3 0 8313.24 8461.61 207.91 o -2 3 0 9537.89 10026.65 245.34 o -1 3 0 6211.73 6878.04 202.56 o 0 3 0 12285.51 13010.25 378.96 o 1 3 0 2516.65 2299.48 74.79 o 2 3 0 2786.88 2746.95 82.58 o 3 3 0 1776.55 1781.91 62.83 o 4 3 0 6775.72 6227.05 187.08 o 5 3 0 362.12 322.61 15.74 o 6 3 0 89.41 79.42 8.48 o 7 3 0 1502.27 1426.20 52.49 o 8 3 0 1176.54 1166.80 45.84 o -7 4 0 1693.93 1901.43 66.87 o -6 4 0 902.15 949.74 30.90 o -5 4 0 1412.59 1371.24 40.08 o -4 4 0 1455.24 1458.23 41.25 o -3 4 0 728.63 707.20 22.02 o -2 4 0 99.12 133.70 8.62 o -1 4 0 8406.05 8932.66 263.72 o 0 4 0 3312.28 3394.31 103.76 o 1 4 0 341.56 465.47 21.23 o 2 4 0 4033.14 3976.77 99.91 o 3 4 0 10773.87 10223.00 250.40 o 4 4 0 1430.49 1412.48 47.84 o 5 4 0 828.90 828.97 31.92 o 6 4 0 684.82 641.23 37.85 o 7 4 0 1644.61 1503.94 55.08 o 8 4 0 27.26 17.11 6.14 o -7 5 0 405.55 383.54 27.56 o -6 5 0 595.70 580.16 26.66 o -5 5 0 2136.59 2193.87 73.39 o -4 5 0 1492.11 1537.75 91.38 o -3 5 0 183.27 178.30 11.54 o -2 5 0 759.16 711.65 27.78 o -1 5 0 7636.55 7849.38 323.97 o 0 5 0 9.92 125.93 14.12 o 1 5 0 2192.05 2252.97 58.87 o 2 5 0 4203.82 4292.32 108.18 o 3 5 0 1444.07 1464.84 40.11 o 4 5 0 1448.05 1425.20 48.84 o 5 5 0 1772.64 1682.44 57.40 o 6 5 0 1271.54 1279.58 47.26 o 7 5 0 6.55 4.58 3.95 o 8 5 0 694.77 666.15 31.49 o -6 6 0 2559.63 2617.65 96.59 o -5 6 0 343.87 415.96 33.10 o -4 6 0 49.39 52.93 9.65 o -3 6 0 2183.61 2246.33 142.37 o -2 6 0 3205.42 3362.92 106.54 o -1 6 0 350.37 411.69 19.56 o 0 6 0 875.82 1005.37 36.97 o 1 6 0 4042.88 4095.31 232.16 o 2 6 0 1972.26 1965.91 64.27 o 3 6 0 942.68 970.34 40.49 o 4 6 0 3230.67 3221.86 101.56 o 5 6 0 454.12 456.81 21.41 o 6 6 0 136.68 143.01 14.48 o 7 6 0 2082.84 2009.55 70.62 o -6 7 0 870.21 976.74 61.90 o -5 7 0 416.94 442.12 24.22 o -4 7 0 1346.65 1465.71 54.77 o -3 7 0 2027.98 2084.12 72.04 o -2 7 0 306.74 275.56 28.74 o -1 7 0 4324.30 4551.61 141.54 o 0 7 0 6147.75 6417.31 194.59 o 1 7 0 3210.60 3243.38 124.91 o 2 7 0 11.10 13.35 4.57 o 3 7 0 5789.18 5547.15 227.04 o 4 7 0 1577.66 1459.39 69.49 o 5 7 0 35.34 44.26 10.36 o 6 7 0 1290.98 1399.05 69.65 o 7 7 0 3052.56 3278.21 145.00 o -5 8 0 1235.86 1294.22 52.89 o -4 8 0 1790.48 1822.05 67.33 o -3 8 0 313.74 314.58 20.12 o -2 8 0 252.88 256.52 17.64 o -1 8 0 2246.15 2180.22 74.30 o 0 8 0 876.32 894.31 35.91 o 1 8 0 452.18 472.79 22.84 o 2 8 0 3169.37 3270.43 208.53 o 3 8 0 3607.30 3514.85 151.81 o 4 8 0 91.06 90.41 14.83 o 5 8 0 836.20 853.50 49.53 o 6 8 0 2519.72 2786.22 127.10 o -4 9 0 230.18 236.24 20.05 o -3 9 0 540.56 554.30 28.99 o -2 9 0 1745.33 1708.04 62.66 o -1 9 0 1074.85 1056.44 42.47 o 0 9 0 8.14 5.31 10.47 o 1 9 0 2233.51 2158.09 74.41 o 2 9 0 2296.02 2212.38 75.97 o 3 9 0 64.59 43.08 11.30 o 4 9 0 1714.61 1789.28 88.61 o 5 9 0 1428.01 1611.48 83.11 o -2 10 0 888.00 876.55 61.67 o -1 10 0 20.10 12.71 5.99 o 0 10 0 1352.83 1307.21 59.14 o 1 10 0 2528.66 2296.99 131.97 o 2 10 0 407.81 372.24 30.16 o 3 10 0 985.97 881.76 53.55 o 4 10 0 1554.41 1543.78 81.95 o -3 -10 1 0.37 -0.47 7.06 o -2 -10 1 1721.20 1789.82 89.31 o -1 -10 1 1677.07 1682.84 62.19 o 0 -10 1 429.24 408.39 33.69 o 1 -10 1 625.37 636.26 31.03 o 2 -10 1 2037.06 1950.56 71.96 o -5 -9 1 1945.12 1913.90 95.02 o -4 -9 1 203.27 170.26 21.90 o -3 -9 1 890.28 798.43 48.12 o -2 -9 1 2436.49 2450.94 121.69 o -1 -9 1 1182.46 1187.07 46.01 o 0 -9 1 115.60 129.22 12.86 o 1 -9 1 1469.95 1522.51 56.66 o 2 -9 1 465.82 457.26 42.53 o 3 -9 1 3.81 1.08 5.63 o 4 -9 1 1612.16 1554.60 62.14 o -6 -8 1 1494.66 1582.66 80.29 o -5 -8 1 94.61 81.46 15.30 o -4 -8 1 1424.44 1513.80 75.35 o -3 -8 1 1860.56 1725.50 82.77 o -2 -8 1 304.36 321.41 24.97 o -1 -8 1 215.36 236.59 15.87 o 0 -8 1 2850.84 2888.14 94.34 o 1 -8 1 2327.73 2309.70 78.50 o 2 -8 1 63.16 45.72 8.32 o 3 -8 1 1043.11 1080.51 73.51 o 4 -8 1 2204.33 2332.20 82.96 o 5 -8 1 99.37 87.11 18.13 o -7 -7 1 1426.01 1554.49 77.91 o -6 -7 1 116.01 117.25 16.48 o -5 -7 1 3077.37 3096.68 134.71 o -4 -7 1 2702.93 2683.06 117.58 o -3 -7 1 1525.41 1529.21 72.34 o -2 -7 1 482.96 446.19 20.98 o -1 -7 1 2766.75 2724.16 88.07 o 0 -7 1 2159.14 2260.21 75.05 o 1 -7 1 56.26 52.31 8.14 o 2 -7 1 2760.97 2611.57 86.97 o 3 -7 1 3302.87 3365.84 109.53 o 4 -7 1 476.61 484.63 25.09 o 5 -7 1 674.24 656.27 40.08 o 6 -7 1 1622.94 1791.81 89.05 o -7 -6 1 4.98 10.44 5.13 o -6 -6 1 933.33 938.33 37.38 o -5 -6 1 4203.05 4171.82 130.59 o -4 -6 1 163.50 165.60 11.40 o -3 -6 1 58.45 44.73 8.48 o -2 -6 1 2225.37 2086.51 85.60 o -1 -6 1 517.95 463.77 20.63 o 0 -6 1 315.53 339.10 17.07 o 1 -6 1 3264.97 3303.40 104.48 o 2 -6 1 3675.02 3863.24 161.20 o 3 -6 1 547.26 544.16 24.73 o 4 -6 1 1179.19 1215.81 95.51 o 5 -6 1 1970.53 2024.35 70.34 o 6 -6 1 457.71 496.93 33.46 o -8 -5 1 196.17 177.78 15.46 o -7 -5 1 557.74 504.50 24.47 o -6 -5 1 3010.84 2838.83 92.91 o -5 -5 1 363.29 316.61 34.52 o -4 -5 1 1563.77 1538.26 52.11 o -3 -5 1 3147.17 3220.42 100.36 o -2 -5 1 3179.82 3247.14 83.35 o -1 -5 1 181.11 178.47 29.46 o 0 -5 1 3351.68 3430.61 128.63 o 1 -5 1 5684.43 5671.22 142.19 o 2 -5 1 1354.11 1357.26 46.77 o 3 -5 1 506.15 487.52 33.01 o 4 -5 1 4080.21 4071.06 138.86 o 5 -5 1 761.77 763.23 31.46 o 6 -5 1 89.51 114.42 15.07 o 7 -5 1 1347.96 1476.43 72.71 o -8 -4 1 1234.41 1124.17 45.28 o -7 -4 1 1970.31 1817.03 70.36 o -6 -4 1 2565.13 2382.52 99.30 o -5 -4 1 1282.66 1267.24 44.91 o -4 -4 1 4834.20 4686.93 143.25 o -3 -4 1 3010.99 2932.90 91.20 o -2 -4 1 33.61 38.22 4.63 o -1 -4 1 3031.20 3053.33 77.75 o 0 -4 1 7871.84 8310.73 276.99 o 1 -4 1 1211.30 1231.24 54.92 o 2 -4 1 1066.62 1110.17 38.06 o 3 -4 1 3957.05 3762.58 114.92 o 4 -4 1 3671.84 3653.12 112.88 o 5 -4 1 215.19 264.34 14.54 o 6 -4 1 2062.38 2062.05 91.80 o 7 -4 1 1336.38 1284.16 63.28 o -8 -3 1 2888.38 2463.94 84.29 o -7 -3 1 330.94 327.01 35.45 o -6 -3 1 517.73 444.67 20.76 o -5 -3 1 6083.68 5457.23 206.36 o -4 -3 1 2320.57 2141.88 68.90 o -3 -3 1 564.97 610.30 22.51 o -2 -3 1 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3752.14 3942.76 100.96 o -3 3 1 3361.12 3525.80 89.95 o -2 3 1 1630.21 1689.34 48.03 o -1 3 1 10520.99 11057.18 270.03 o 0 3 1 461.59 426.89 21.49 o 1 3 1 675.83 675.49 22.62 o 2 3 1 120.91 86.64 7.65 o 3 3 1 7893.81 7704.50 220.86 o 4 3 1 2563.87 2383.24 119.57 o 5 3 1 311.18 312.01 30.40 o 6 3 1 1593.45 1512.24 53.46 o 7 3 1 3181.82 2813.22 112.34 o 8 3 1 62.79 45.79 14.01 o -7 4 1 545.07 611.15 51.97 o -6 4 1 281.66 292.12 13.80 o -5 4 1 4089.53 4205.37 109.15 o -4 4 1 1737.27 1863.31 51.22 o -3 4 1 291.89 293.10 15.65 o -2 4 1 6405.53 6390.09 158.93 o -1 4 1 6560.50 6483.28 160.44 o 0 4 1 170.86 138.63 8.31 o 1 4 1 6085.92 6128.47 180.47 o 2 4 1 3257.04 3118.39 79.03 o 3 4 1 5568.18 5530.94 137.75 o 4 4 1 1130.67 1101.93 60.74 o 5 4 1 5282.78 5032.18 155.33 o 6 4 1 3933.17 3583.74 183.78 o 7 4 1 261.04 241.41 15.89 o 8 4 1 1121.94 1028.97 44.36 o -7 5 1 102.98 100.06 14.83 o -6 5 1 2487.13 2694.77 88.96 o -5 5 1 2988.79 3154.40 110.67 o -4 5 1 39.04 41.25 6.42 o -3 5 1 1258.12 1323.96 46.25 o -2 5 1 8471.67 8926.47 308.87 o -1 5 1 194.96 260.40 13.61 o 0 5 1 579.45 533.70 21.77 o 1 5 1 7742.92 7287.90 215.26 o 2 5 1 2709.16 2460.21 76.64 o 3 5 1 0.38 1.77 1.88 o 4 5 1 3993.88 4068.36 125.75 o 5 5 1 3692.22 3748.77 118.24 o 6 5 1 904.25 915.64 36.17 o 7 5 1 878.97 845.11 35.42 o 8 5 1 1627.81 1815.99 105.59 o -6 6 1 1824.88 2039.25 71.74 o -5 6 1 134.23 118.68 11.97 o -4 6 1 1152.33 1232.79 45.85 o -3 6 1 3706.18 3835.83 120.70 o -2 6 1 1093.99 1137.52 44.52 o -1 6 1 3522.62 3607.41 112.52 o 0 6 1 4263.35 4187.10 128.64 o 1 6 1 4044.33 3878.50 119.84 o 2 6 1 299.73 335.21 16.19 o 3 6 1 3479.87 3498.84 107.92 o 4 6 1 2477.16 2387.74 103.13 o 5 6 1 710.78 685.05 28.44 o 6 6 1 892.84 901.07 36.34 o 7 6 1 3395.65 3224.88 106.34 o -6 7 1 24.59 26.19 8.21 o -5 7 1 1687.54 1767.58 64.68 o -4 7 1 2462.07 2526.03 125.98 o -3 7 1 3116.40 3109.79 101.50 o -2 7 1 2721.30 2775.29 138.87 o -1 7 1 4332.86 4315.87 134.31 o 0 7 1 3722.46 3727.48 116.86 o 1 7 1 93.55 78.85 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