#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181096 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217640.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_2217640_Fobs loop_ _publ_author_name 'Zhong, H.' 'Yang, X.-M.' 'Luo, Q.-Y.' 'Xu, Y.-P.' _publ_section_title ; catena-Poly[[(1,10-phenanthroline-\k^2^N,N')praseodymium(III)]-di-\m-phenoxyacetato-\k^4^O:O'-[(1,10-phenanthroline-\k^2^N,N')praseodymium(III)]-di-\m-phenoxyacetato-\k^4^O:O'-di-\m-phenoxyacetato-\k^3^O,O':O;\k^3^O:O,O'] ; _journal_coeditor_code RT2009 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m317 _journal_page_last m318 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.198 _cell_angle_gamma 90.000 _cell_length_a 20.2043 _cell_length_b 8.4986 _cell_length_c 20.7995 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file rt2009Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 365.38 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 5415.48 6074.65 118.22 o 4 0 0 6091.04 7182.07 84.95 o 6 0 0 11833.71 10806.83 136.62 o 8 0 0 16592.12 16279.48 188.11 o 10 0 0 11943.50 12964.89 190.92 o 12 0 0 365.20 313.86 37.63 o 14 0 0 13082.42 13072.44 187.69 o 16 0 0 3035.27 3404.16 162.93 o 18 0 0 196.28 89.23 66.23 o 20 0 0 947.19 1085.32 132.90 o 22 0 0 2314.27 2224.18 190.92 o 24 0 0 225.15 97.16 136.57 o 1 1 0 2454.23 2528.35 32.86 o 2 1 0 18034.88 17993.11 136.84 o 3 1 0 30489.36 33431.05 247.58 o 4 1 0 53693.36 54654.71 397.57 o 5 1 0 11646.26 13099.05 111.54 o 6 1 0 22443.00 22875.22 169.18 o 7 1 0 5094.96 5106.81 56.05 o 8 1 0 1146.82 1026.02 29.22 o 9 1 0 2042.38 2037.11 42.33 o 10 1 0 23601.63 24714.89 215.58 o 11 1 0 2174.67 2352.85 46.43 o 12 1 0 6323.62 6092.23 77.37 o 13 1 0 315.40 208.51 40.54 o 14 1 0 50.29 41.07 25.31 o 15 1 0 553.31 562.73 42.94 o 16 1 0 2098.56 2331.23 66.51 o 17 1 0 156.20 138.52 43.24 o 18 1 0 3769.19 3660.50 114.36 o 19 1 0 25.40 -15.84 53.85 o 20 1 0 655.83 763.98 73.90 o 21 1 0 242.42 210.46 72.12 o 22 1 0 0.69 -0.56 83.58 o 23 1 0 176.97 159.72 100.02 o 24 1 0 501.04 660.23 117.54 o 0 2 0 14074.66 13286.85 279.79 o 1 2 0 14.44 88.62 9.97 o 2 2 0 31834.28 39342.61 644.46 o 3 2 0 139.47 246.15 17.40 o 4 2 0 7342.53 7276.23 72.37 o 5 2 0 5683.74 5712.79 61.82 o 6 2 0 19567.17 18807.64 158.18 o 7 2 0 2.87 2.25 12.80 o 8 2 0 13070.40 12979.10 114.29 o 9 2 0 7233.00 7422.77 79.80 o 10 2 0 732.65 616.06 27.58 o 11 2 0 3120.55 3042.57 52.77 o 12 2 0 2565.16 2635.91 72.74 o 13 2 0 1146.00 1103.00 45.15 o 14 2 0 4564.62 4594.28 87.41 o 15 2 0 637.39 461.10 59.06 o 16 2 0 2181.90 2299.49 78.73 o 17 2 0 1487.95 1607.83 93.67 o 18 2 0 102.84 59.51 53.95 o 19 2 0 847.41 808.68 76.31 o 20 2 0 489.06 456.94 73.32 o 21 2 0 16.31 16.10 69.75 o 22 2 0 480.12 609.74 85.54 o 23 2 0 191.76 169.32 85.22 o 24 2 0 23.36 -0.84 103.74 o 1 3 0 23908.97 23043.13 230.82 o 2 3 0 615.10 574.33 21.39 o 3 3 0 11058.96 12845.34 196.79 o 4 3 0 52.02 107.42 17.61 o 5 3 0 7343.00 7713.22 94.16 o 6 3 0 92.46 75.51 15.19 o 7 3 0 15477.46 15229.80 140.04 o 8 3 0 1129.44 1174.32 35.44 o 9 3 0 6916.59 6883.31 90.53 o 10 3 0 1617.10 1572.37 40.53 o 11 3 0 189.46 165.34 27.74 o 12 3 0 1943.75 1970.19 66.83 o 13 3 0 1470.19 1401.59 57.45 o 14 3 0 71.92 71.01 34.17 o 15 3 0 4908.42 5012.06 112.50 o 16 3 0 209.26 191.34 42.51 o 17 3 0 1464.76 1637.92 91.87 o 18 3 0 177.91 88.74 45.79 o 19 3 0 313.02 198.51 65.82 o 20 3 0 130.32 144.47 69.71 o 21 3 0 914.29 909.35 89.51 o 22 3 0 0.12 37.73 81.08 o 23 3 0 378.41 366.41 89.23 o 24 3 0 70.89 66.98 93.54 o 0 4 0 292.44 368.22 33.55 o 1 4 0 15155.67 15163.64 202.35 o 2 4 0 256.61 277.71 25.02 o 3 4 0 13424.98 12555.24 240.42 o 4 4 0 1045.68 1209.66 32.19 o 5 4 0 14061.93 14371.59 270.37 o 6 4 0 412.58 371.73 24.12 o 7 4 0 1609.44 1482.03 60.26 o 8 4 0 262.30 184.32 47.12 o 9 4 0 6398.80 6024.36 82.57 o 10 4 0 47.53 31.63 26.73 o 11 4 0 9393.03 9600.29 134.72 o 12 4 0 80.12 69.40 31.31 o 13 4 0 4595.52 4451.28 96.28 o 14 4 0 219.40 166.05 41.16 o 15 4 0 701.63 624.54 57.05 o 16 4 0 56.73 25.73 41.61 o 17 4 0 1521.61 1900.15 88.94 o 18 4 0 138.58 87.41 55.27 o 19 4 0 1372.26 1352.62 92.63 o 20 4 0 26.97 10.73 68.23 o 21 4 0 240.64 222.51 82.21 o 22 4 0 44.81 -8.01 82.78 o 23 4 0 71.43 60.16 88.65 o 1 5 0 13980.86 12854.74 157.64 o 2 5 0 149.93 119.63 27.99 o 3 5 0 989.73 1167.53 45.55 o 4 5 0 28.96 18.05 23.10 o 5 5 0 5162.41 5180.24 72.94 o 6 5 0 273.39 281.81 26.92 o 7 5 0 8748.64 8652.15 159.50 o 8 5 0 86.71 155.11 37.75 o 9 5 0 4411.39 4353.36 107.72 o 10 5 0 1942.84 2038.91 106.87 o 11 5 0 162.38 98.32 49.47 o 12 5 0 696.54 612.97 68.22 o 13 5 0 1952.86 2037.06 83.26 o 14 5 0 208.48 89.90 51.12 o 15 5 0 4117.97 4061.00 118.87 o 16 5 0 26.75 -5.31 57.52 o 17 5 0 475.77 512.42 74.13 o 18 5 0 240.03 218.39 71.59 o 19 5 0 197.13 146.88 73.02 o 20 5 0 11.45 47.56 81.51 o 21 5 0 618.50 722.93 99.90 o 22 5 0 6.32 11.23 88.70 o 0 6 0 7572.19 7916.04 192.28 o 1 6 0 3456.87 3419.71 128.55 o 2 6 0 1197.77 1094.29 49.21 o 3 6 0 5915.39 5454.50 98.59 o 4 6 0 892.01 759.46 41.73 o 5 6 0 5793.58 6005.71 93.82 o 6 6 0 802.43 990.27 73.65 o 7 6 0 7.34 5.05 37.69 o 8 6 0 814.56 833.35 56.72 o 9 6 0 2306.67 2091.17 90.42 o 10 6 0 556.56 619.14 65.81 o 11 6 0 1566.09 1722.86 116.05 o 12 6 0 47.96 28.34 62.43 o 13 6 0 1201.78 1211.35 93.63 o 14 6 0 1440.81 1333.84 82.22 o 15 6 0 268.44 121.22 66.56 o 16 6 0 130.13 144.79 67.03 o 17 6 0 824.70 843.09 88.07 o 18 6 0 9.45 13.55 77.44 o 19 6 0 689.50 641.44 95.74 o 20 6 0 228.31 239.91 91.17 o 21 6 0 31.43 40.09 96.16 o 1 7 0 1285.45 1144.30 92.95 o 2 7 0 2644.89 2416.87 122.84 o 3 7 0 451.81 545.70 51.83 o 4 7 0 5399.91 5681.05 146.77 o 5 7 0 216.82 235.00 61.31 o 6 7 0 1015.56 1105.29 90.30 o 7 7 0 1851.33 1882.80 137.18 o 8 7 0 428.44 381.70 97.57 o 9 7 0 321.91 353.48 68.96 o 10 7 0 2699.49 3209.33 291.00 o 11 7 0 160.99 73.25 70.23 o 12 7 0 1780.02 1800.90 157.08 o 13 7 0 487.37 442.17 129.09 o 14 7 0 30.52 24.64 85.31 o 15 7 0 566.89 598.83 112.70 o 16 7 0 27.78 21.70 100.89 o 17 7 0 5.35 27.98 108.92 o 18 7 0 1048.40 1205.11 145.70 o 19 7 0 80.68 77.21 125.27 o 3 8 0 407.63 402.22 128.55 o 4 8 0 137.95 41.72 110.20 o 5 8 0 0.50 11.96 109.25 o 6 8 0 3704.38 3971.54 226.52 o 13 8 0 154.24 131.95 165.92 o 14 8 0 1718.94 1677.11 220.27 o 15 8 0 49.55 -16.31 174.61 o 16 8 0 545.81 726.58 218.91 o 17 8 0 0.82 -16.31 177.47 o 1 9 0 237.28 277.34 131.67 o 2 9 0 3081.19 3099.02 238.07 o 3 9 0 117.82 63.73 133.03 o 4 9 0 3279.31 3528.96 244.32 o 12 9 0 1353.88 908.40 214.70 o 13 9 0 15.53 16.44 185.48 o 14 9 0 10.61 -50.01 174.61 o 0 10 0 1566.81 1374.76 209.40 o 1 10 0 217.22 273.27 166.73 o 2 10 0 697.89 549.12 177.33 o 3 10 0 591.67 470.71 172.44 o 1 11 0 411.91 395.84 132.62 o 2 11 0 176.60 96.62 167.14 o -25 0 1 100.06 105.04 157.22 o -23 0 1 1208.67 1422.18 166.87 o -21 0 1 1424.41 1468.52 159.12 o -19 0 1 0.45 7.92 71.18 o -17 0 1 1638.56 2019.37 167.41 o -15 0 1 10369.94 9920.90 161.28 o -13 0 1 5903.97 6517.39 117.79 o -11 0 1 7714.26 9864.34 180.15 o -9 0 1 13465.06 11711.90 149.09 o -7 0 1 48668.86 49004.70 480.21 o -5 0 1 29817.14 31643.84 311.96 o -3 0 1 1853.43 1718.68 49.46 o 3 0 1 53008.61 56611.38 617.95 o 5 0 1 77.44 45.87 18.81 o 7 0 1 49086.30 48784.12 519.52 o 9 0 1 9713.52 10527.06 139.46 o 11 0 1 103.30 86.42 43.48 o 13 0 1 6706.38 6376.51 117.05 o 15 0 1 5221.82 5425.05 240.99 o 17 0 1 476.95 498.61 75.94 o 19 0 1 364.17 445.38 84.84 o 21 0 1 1681.21 1623.02 167.55 o 23 0 1 702.57 908.94 168.63 o -25 1 1 366.85 382.51 111.66 o -24 1 1 76.92 112.86 104.32 o -23 1 1 145.29 120.24 96.08 o -22 1 1 397.71 461.44 94.04 o -21 1 1 393.01 459.80 73.28 o -20 1 1 130.01 93.39 60.92 o -19 1 1 2597.83 2831.72 134.75 o -18 1 1 38.83 35.27 51.10 o -17 1 1 2370.00 2382.62 77.16 o -16 1 1 436.37 511.86 43.17 o -15 1 1 124.84 112.45 28.80 o -14 1 1 1507.75 1567.87 50.01 o -13 1 1 4616.30 4381.08 67.77 o -12 1 1 81.40 48.67 17.64 o -11 1 1 16793.69 17378.95 171.93 o -10 1 1 2238.41 2272.61 43.24 o -9 1 1 6640.26 6012.63 102.04 o -8 1 1 1989.75 1923.82 35.07 o -7 1 1 685.32 579.76 30.16 o -6 1 1 403.95 354.96 20.17 o -5 1 1 13594.26 13063.75 110.83 o -4 1 1 7031.80 7318.59 75.14 o -3 1 1 16446.83 16903.19 175.75 o -2 1 1 7309.47 7469.56 58.70 o 0 1 1 10906.08 11073.91 153.58 o 1 1 1 13455.82 13891.34 166.06 o 2 1 1 23121.92 24386.29 219.74 o 3 1 1 38237.60 39344.34 286.54 o 4 1 1 11762.00 12206.51 103.30 o 5 1 1 26663.55 27120.21 194.52 o 6 1 1 8206.87 8530.54 76.70 o 7 1 1 2164.84 2385.07 36.92 o 8 1 1 8285.10 8841.49 84.52 o 9 1 1 17643.15 17426.93 144.82 o 10 1 1 87.56 53.32 14.98 o 11 1 1 7811.09 7680.18 127.29 o 12 1 1 107.74 44.74 17.77 o 13 1 1 1171.20 1205.17 45.26 o 14 1 1 420.80 510.88 39.81 o 15 1 1 966.35 960.83 46.76 o 16 1 1 133.18 93.11 40.05 o 17 1 1 3288.17 3422.81 111.23 o 18 1 1 0.11 -2.78 53.56 o 19 1 1 1721.19 1792.65 90.94 o 20 1 1 119.58 97.70 63.92 o 21 1 1 89.48 31.90 70.45 o 22 1 1 212.14 165.79 91.76 o 23 1 1 651.72 693.45 111.04 o 24 1 1 14.36 -4.08 104.53 o -24 2 1 131.15 88.97 100.77 o -23 2 1 360.07 267.10 98.31 o -22 2 1 10.15 11.87 70.90 o -21 2 1 401.43 428.38 78.50 o -20 2 1 518.93 414.98 69.09 o -19 2 1 1.04 11.17 58.91 o -18 2 1 1701.23 1716.70 75.88 o -17 2 1 981.94 1183.16 64.96 o -16 2 1 1325.34 1232.10 61.42 o -15 2 1 4061.12 3703.86 86.39 o -14 2 1 179.25 141.23 28.00 o -13 2 1 1735.87 2061.24 58.43 o -12 2 1 2836.00 2993.37 55.19 o -11 2 1 3.73 29.21 18.81 o -10 2 1 1193.19 1111.74 33.57 o -9 2 1 32.82 68.12 17.49 o -8 2 1 60.67 49.13 15.92 o -7 2 1 21323.93 21240.68 218.86 o -6 2 1 16206.04 16367.03 139.95 o -5 2 1 23.10 26.74 11.13 o -4 2 1 29398.27 28218.68 336.82 o -3 2 1 9603.29 9784.92 208.77 o -2 2 1 559.01 693.55 18.89 o -1 2 1 39087.19 39948.14 426.02 o 0 2 1 431.66 545.16 66.11 o 1 2 1 12673.99 14739.97 387.03 o 2 2 1 24836.93 26376.89 242.45 o 3 2 1 961.99 1039.58 33.92 o 4 2 1 4695.11 4201.06 94.22 o 5 2 1 8020.92 8155.25 80.35 o 6 2 1 118.95 115.73 16.79 o 7 2 1 24316.44 23245.99 194.59 o 8 2 1 14242.38 14512.02 147.34 o 9 2 1 1541.06 1573.37 36.45 o 10 2 1 5295.86 4984.29 87.64 o 11 2 1 169.43 156.27 22.43 o 12 2 1 3477.55 3604.42 69.26 o 13 2 1 5096.24 5187.93 89.16 o 14 2 1 1.37 -0.97 27.12 o 15 2 1 4238.47 4403.86 108.89 o 16 2 1 2180.16 2153.51 75.31 o 17 2 1 115.45 95.49 55.12 o 18 2 1 1255.96 1447.02 85.59 o 19 2 1 390.80 411.85 69.25 o 20 2 1 99.86 60.53 66.18 o 21 2 1 601.24 587.66 80.25 o 22 2 1 121.50 100.60 78.59 o 23 2 1 103.62 119.10 85.80 o 24 2 1 238.71 378.54 122.31 o -24 3 1 258.14 160.29 97.81 o -23 3 1 37.41 48.99 78.17 o -22 3 1 969.12 978.13 94.73 o -21 3 1 118.92 45.47 71.20 o -20 3 1 374.83 372.65 75.46 o -19 3 1 184.42 175.83 56.09 o -18 3 1 598.12 823.12 64.78 o -17 3 1 199.90 156.94 41.70 o -16 3 1 3635.93 3455.61 115.41 o -15 3 1 1.05 6.99 31.53 o -14 3 1 1917.53 2114.47 69.05 o -13 3 1 1045.71 1020.10 86.46 o -12 3 1 20.57 2.45 24.27 o -11 3 1 1197.58 1295.46 42.50 o -10 3 1 1889.59 1782.61 52.05 o -9 3 1 107.15 81.65 18.11 o -8 3 1 37954.46 38661.65 306.27 o -7 3 1 5594.87 5427.88 68.18 o -6 3 1 26238.55 25794.79 211.48 o -5 3 1 3550.47 3098.13 58.19 o -4 3 1 1381.18 1486.05 34.84 o -3 3 1 3876.42 3915.04 43.97 o -2 3 1 35197.45 35931.00 274.87 o -1 3 1 3837.24 3976.79 65.35 o 0 3 1 4556.08 3767.63 127.39 o 1 3 1 683.62 707.09 30.41 o 2 3 1 10309.59 10945.47 193.96 o 3 3 1 1361.68 1158.28 42.93 o 4 3 1 2576.47 2340.59 43.04 o 5 3 1 743.72 1039.13 41.60 o 6 3 1 24177.69 23820.76 215.30 o 7 3 1 3002.11 3225.81 67.06 o 8 3 1 11518.49 11247.91 107.17 o 9 3 1 3418.57 3102.55 52.85 o 10 3 1 22.48 2.47 19.46 o 11 3 1 2842.29 2987.42 63.32 o 12 3 1 1778.60 1646.80 51.18 o 13 3 1 2.09 2.32 26.49 o 14 3 1 7457.13 8043.24 173.13 o 15 3 1 134.92 91.25 35.84 o 16 3 1 1733.89 1521.09 69.60 o 17 3 1 397.93 326.54 53.32 o 18 3 1 12.72 20.64 58.44 o 19 3 1 250.81 210.71 66.06 o 20 3 1 888.02 976.21 88.19 o 21 3 1 14.35 -41.56 71.44 o 22 3 1 682.89 769.31 95.20 o 23 3 1 150.06 84.70 84.85 o -23 4 1 17.46 3.19 92.84 o -22 4 1 73.07 56.03 85.31 o -21 4 1 25.23 -2.27 73.81 o -20 4 1 972.40 1019.46 80.01 o -19 4 1 25.38 54.40 53.79 o -18 4 1 1933.51 2197.29 89.47 o -17 4 1 277.64 138.11 48.40 o -16 4 1 799.90 805.82 60.92 o -15 4 1 36.36 26.82 39.99 o -14 4 1 2304.22 2344.09 77.93 o -13 4 1 0.32 15.76 34.01 o -12 4 1 13440.72 13665.06 192.01 o -11 4 1 777.25 886.37 56.02 o -10 4 1 9845.43 9338.36 124.82 o -9 4 1 806.69 772.66 35.10 o -8 4 1 1282.15 1132.98 42.75 o -7 4 1 314.64 271.67 32.17 o -6 4 1 8162.56 8918.60 136.16 o -5 4 1 4.57 7.98 14.32 o -4 4 1 14404.68 12841.91 117.00 o -3 4 1 102.81 130.61 20.07 o -2 4 1 8363.94 8794.27 98.01 o -1 4 1 1019.16 1052.37 47.90 o 0 4 1 899.49 899.91 46.43 o 1 4 1 1313.45 1456.80 43.11 o 2 4 1 12567.96 12860.28 150.98 o 3 4 1 948.58 1052.32 35.50 o 4 4 1 21945.13 20800.54 175.14 o 5 4 1 161.64 176.97 20.71 o 6 4 1 2238.66 2493.60 53.27 o 7 4 1 63.98 66.39 20.96 o 8 4 1 4376.39 4160.45 84.08 o 9 4 1 1094.80 918.87 40.95 o 10 4 1 5706.59 5412.48 91.71 o 11 4 1 676.79 620.71 49.83 o 12 4 1 5311.34 5207.94 113.47 o 13 4 1 2.93 11.28 41.98 o 14 4 1 23.43 23.93 44.55 o 15 4 1 74.61 59.71 50.03 o 16 4 1 2547.85 2846.76 103.56 o 17 4 1 310.95 161.49 59.38 o 18 4 1 1801.14 1946.38 134.06 o 19 4 1 42.97 58.13 68.04 o 20 4 1 433.13 406.21 81.42 o 21 4 1 18.76 19.40 80.97 o 22 4 1 88.14 29.55 84.79 o 23 4 1 0.33 -5.10 92.02 o -22 5 1 636.30 782.60 114.96 o -21 5 1 2.68 9.62 83.03 o -20 5 1 158.83 251.22 82.67 o -19 5 1 74.33 34.80 73.17 o -18 5 1 272.98 265.54 71.05 o -17 5 1 1.68 -14.13 54.23 o -16 5 1 2547.82 2566.58 100.92 o -15 5 1 244.52 196.97 55.92 o -14 5 1 2929.46 3062.11 102.16 o -13 5 1 185.51 188.56 74.38 o -12 5 1 816.88 705.57 63.47 o -11 5 1 876.08 959.62 67.82 o -10 5 1 1587.82 1607.55 68.79 o -9 5 1 91.31 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