#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224155.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_2224155_Fobs loop_ _publ_author_name 'Cong, Fang-Di' 'Yu, Feng-Yang' 'Wei, Zhen' 'Ng, Seik Weng' _publ_section_title ; Poly[aquabis(\m~4~-naphthalene-1,4-dicarboxylato)(1,10-phenanthroline-5,6-dione)dimanganese(II)] ; _journal_coeditor_code CI2963 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1543 _journal_volume 65 _journal_year 2009 _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 101.781 _cell_angle_gamma 90.000 _cell_length_a 8.4393 _cell_length_b 19.2477 _cell_length_c 19.2504 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.8091 _[local]_cod_data_source_file ci2963Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 347.56 _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 24537.56 25833.54 455.22 o 2 0 0 554.10 535.34 14.81 o 3 0 0 13905.89 13283.40 175.74 o 4 0 0 42.26 26.71 8.33 o 5 0 0 15961.27 16481.25 225.19 o 6 0 0 6169.62 6361.28 107.13 o 7 0 0 44.04 58.71 32.00 o 8 0 0 977.50 1013.96 58.09 o 9 0 0 902.50 922.99 61.23 o 10 0 0 41.94 41.91 31.87 o 1 1 0 4223.37 4292.02 46.76 o 2 1 0 1901.27 1962.32 27.37 o 3 1 0 849.20 850.56 16.20 o 4 1 0 388.06 476.56 14.26 o 5 1 0 810.73 881.66 33.36 o 6 1 0 63.61 65.79 11.38 o 7 1 0 188.99 146.71 15.57 o 8 1 0 215.61 235.79 19.79 o 9 1 0 34.03 33.98 17.61 o 10 1 0 153.63 130.87 26.40 o 0 2 0 31157.39 31430.72 569.15 o 1 2 0 311.20 276.06 10.68 o 2 2 0 3933.87 4085.57 48.64 o 3 2 0 790.40 635.79 15.89 o 4 2 0 1005.25 987.30 22.44 o 5 2 0 13085.91 13896.68 158.06 o 6 2 0 6122.06 6391.18 87.72 o 7 2 0 127.73 133.52 15.24 o 8 2 0 583.72 632.29 27.79 o 9 2 0 428.38 404.60 26.01 o 10 2 0 61.61 61.88 23.77 o 1 3 0 6050.02 7011.38 66.06 o 2 3 0 1.34 3.62 4.31 o 3 3 0 994.48 1101.72 21.47 o 4 3 0 1463.70 1516.26 28.87 o 5 3 0 9194.13 9795.02 117.54 o 6 3 0 36.16 17.80 9.88 o 7 3 0 649.54 626.58 25.63 o 8 3 0 3.03 1.83 12.53 o 9 3 0 185.52 202.69 21.10 o 10 3 0 330.67 305.53 29.01 o 0 4 0 23634.01 25066.51 446.57 o 1 4 0 6504.87 6917.25 66.26 o 2 4 0 1791.34 1796.44 22.19 o 3 4 0 80.21 88.85 13.34 o 4 4 0 1474.54 1499.31 28.82 o 5 4 0 1344.06 1321.80 33.14 o 6 4 0 726.71 712.01 24.70 o 7 4 0 118.99 112.00 14.45 o 8 4 0 38.34 9.04 12.09 o 9 4 0 661.57 676.06 31.53 o 10 4 0 0.00 15.59 24.79 o 1 5 0 3229.26 3123.24 39.15 o 2 5 0 1335.91 1469.06 20.99 o 3 5 0 2581.87 2765.44 39.68 o 4 5 0 2149.65 1739.10 40.75 o 5 5 0 5296.64 5504.71 74.85 o 6 5 0 397.04 390.30 20.75 o 7 5 0 577.07 548.78 34.35 o 8 5 0 76.82 57.25 13.95 o 9 5 0 171.58 195.10 22.86 o 0 6 0 2650.34 2779.15 69.01 o 1 6 0 13176.29 14344.93 152.43 o 2 6 0 138.24 121.97 8.05 o 3 6 0 18.95 20.98 6.72 o 4 6 0 248.46 207.46 15.92 o 5 6 0 201.29 183.73 13.77 o 6 6 0 39.44 43.61 10.89 o 7 6 0 0.09 0.31 10.35 o 8 6 0 72.03 64.74 19.49 o 9 6 0 0.50 -6.11 16.72 o 1 7 0 12353.76 12639.71 136.79 o 2 7 0 2156.04 2113.33 24.15 o 3 7 0 2701.93 2766.80 31.03 o 4 7 0 6144.96 6261.53 69.35 o 5 7 0 3793.84 3780.26 98.80 o 6 7 0 534.58 499.60 21.66 o 7 7 0 1580.89 1524.82 66.80 o 8 7 0 53.64 64.80 15.35 o 9 7 0 151.22 128.99 19.24 o 0 8 0 3222.91 3147.30 47.83 o 1 8 0 6265.42 6710.21 79.07 o 2 8 0 9135.83 10373.99 89.57 o 3 8 0 1353.29 1295.38 19.17 o 4 8 0 38.11 23.17 7.08 o 5 8 0 652.62 613.87 33.11 o 6 8 0 569.43 534.82 22.10 o 7 8 0 40.61 30.79 11.94 o 8 8 0 971.91 970.12 43.04 o 9 8 0 10.28 -0.89 16.53 o 1 9 0 20461.51 22094.01 232.90 o 2 9 0 1437.65 1328.18 18.33 o 3 9 0 354.28 362.65 11.65 o 4 9 0 246.48 238.67 12.21 o 5 9 0 125.77 115.78 10.89 o 6 9 0 988.68 994.23 65.00 o 7 9 0 2099.68 2073.09 48.41 o 8 9 0 1.65 -9.99 11.46 o 9 9 0 18.01 34.64 15.64 o 0 10 0 2661.62 2761.08 80.30 o 1 10 0 902.70 836.12 20.18 o 2 10 0 1538.26 1520.24 30.82 o 3 10 0 2409.35 2318.35 35.80 o 4 10 0 1253.04 1223.60 46.53 o 5 10 0 529.51 495.86 22.12 o 6 10 0 564.15 516.00 24.20 o 7 10 0 0.34 5.02 12.72 o 8 10 0 286.98 288.23 22.86 o 9 10 0 1.46 7.27 14.05 o 1 11 0 1.39 5.20 6.58 o 2 11 0 250.35 219.82 11.10 o 3 11 0 555.09 612.10 17.46 o 4 11 0 18.67 25.95 10.69 o 5 11 0 48.63 68.96 18.44 o 6 11 0 13.17 31.97 12.60 o 7 11 0 609.24 610.20 28.67 o 8 11 0 26.17 10.09 13.89 o 9 11 0 89.65 77.50 27.82 o 0 12 0 23.91 19.07 20.70 o 1 12 0 222.01 217.68 13.02 o 2 12 0 917.68 929.04 21.01 o 3 12 0 375.37 399.84 25.72 o 4 12 0 144.69 135.78 13.99 o 5 12 0 210.20 200.88 24.87 o 6 12 0 330.86 299.06 21.02 o 7 12 0 59.40 78.43 15.88 o 8 12 0 105.62 103.58 17.91 o 1 13 0 101.05 133.43 23.97 o 2 13 0 2.54 19.69 10.70 o 3 13 0 1474.59 1562.27 35.55 o 4 13 0 2356.05 2234.86 45.37 o 5 13 0 570.92 572.79 25.25 o 6 13 0 454.05 399.45 23.60 o 7 13 0 545.36 566.59 28.53 o 8 13 0 149.70 163.55 21.86 o 0 14 0 119.56 161.24 33.38 o 1 14 0 603.48 658.72 36.14 o 2 14 0 185.72 194.96 16.28 o 3 14 0 187.51 206.01 23.02 o 4 14 0 92.10 88.76 14.11 o 5 14 0 23.80 22.77 15.21 o 6 14 0 73.93 50.30 15.49 o 7 14 0 23.71 11.82 13.64 o 8 14 0 8.31 5.44 15.78 o 1 15 0 4835.38 4759.94 75.46 o 2 15 0 3181.81 3211.94 65.03 o 3 15 0 81.04 63.86 20.40 o 4 15 0 2170.40 2059.28 59.06 o 5 15 0 165.66 200.89 25.18 o 6 15 0 147.80 165.28 20.62 o 7 15 0 730.55 783.26 34.47 o 0 16 0 1173.93 1034.42 62.49 o 1 16 0 1193.79 1242.92 36.96 o 2 16 0 1074.40 1098.83 46.83 o 3 16 0 433.32 417.75 30.28 o 4 16 0 80.40 83.06 20.03 o 5 16 0 24.64 5.30 17.57 o 6 16 0 2.32 29.07 18.06 o 7 16 0 0.96 -17.98 27.42 o 1 17 0 1584.84 1726.81 63.59 o 2 17 0 601.52 615.25 35.89 o 3 17 0 254.83 266.54 27.90 o 4 17 0 3030.12 3052.10 78.55 o 5 17 0 386.41 359.17 31.06 o 6 17 0 52.49 108.62 22.71 o 7 17 0 782.96 821.14 46.06 o 0 18 0 17.62 8.03 28.86 o 1 18 0 23.36 48.14 14.80 o 2 18 0 36.43 47.60 21.80 o 3 18 0 115.88 99.38 23.43 o 4 18 0 9.60 12.10 42.54 o 5 18 0 74.43 107.80 24.68 o 6 18 0 26.45 26.23 43.98 o 1 19 0 1122.12 1180.63 50.87 o 2 19 0 722.30 802.84 43.07 o 3 19 0 122.72 121.16 25.60 o 4 19 0 718.82 681.10 41.97 o 5 19 0 676.40 704.35 44.98 o 6 19 0 0.44 -21.27 27.79 o 0 20 0 25.33 -15.31 28.86 o 1 20 0 545.10 567.67 39.29 o 2 20 0 80.32 106.45 25.22 o 3 20 0 38.12 66.96 23.99 o 4 20 0 4.96 2.24 24.97 o 5 20 0 141.76 126.47 26.68 o 1 21 0 77.98 53.82 24.80 o 2 21 0 64.07 61.56 26.55 o 3 21 0 3.58 -8.86 21.87 o 4 21 0 156.71 164.88 31.28 o 0 22 0 2050.22 2237.59 101.13 o 1 22 0 318.24 344.80 35.73 o 2 22 0 357.99 387.34 36.59 o 3 22 0 494.20 536.25 42.65 o 1 23 0 0.40 3.51 37.02 o 2 23 0 31.82 40.49 27.74 o -10 1 1 164.21 132.86 25.63 o -9 1 1 37.12 31.99 18.41 o -8 1 1 515.57 531.28 38.87 o -7 1 1 748.41 798.19 30.63 o -6 1 1 13.33 -2.16 7.12 o -5 1 1 325.13 336.40 13.36 o -4 1 1 757.45 799.70 17.29 o -3 1 1 542.02 498.19 19.94 o -2 1 1 231.56 253.90 9.64 o -1 1 1 3876.38 4202.49 45.83 o 0 1 1 1.16 3.43 1.46 o 1 1 1 32103.59 33899.30 342.99 o 2 1 1 8124.57 8657.14 94.12 o 3 1 1 1081.28 983.99 20.35 o 4 1 1 743.81 728.87 17.01 o 5 1 1 41.13 28.51 7.60 o 6 1 1 703.43 695.88 51.16 o 7 1 1 313.00 298.92 19.31 o 8 1 1 16.49 17.45 12.53 o 9 1 1 63.81 86.43 21.87 o 10 1 1 5.96 8.99 20.96 o -10 2 1 106.90 103.03 25.05 o -9 2 1 188.35 206.74 21.42 o -8 2 1 715.22 660.88 27.54 o -7 2 1 22.59 14.65 9.90 o -6 2 1 154.80 135.37 13.13 o -5 2 1 2350.23 2358.70 46.52 o -4 2 1 2012.46 2171.55 43.42 o -3 2 1 10320.35 10541.08 115.91 o -2 2 1 24753.75 26516.53 268.91 o -1 2 1 345.64 294.10 7.09 o 0 2 1 17304.29 18301.85 191.82 o 1 2 1 1332.86 1273.84 20.01 o 2 2 1 50.49 49.94 6.92 o 3 2 1 2577.49 2518.97 36.91 o 4 2 1 974.71 972.91 23.07 o 5 2 1 223.56 201.54 13.66 o 6 2 1 1850.52 1766.29 52.47 o 7 2 1 230.26 218.97 17.42 o 8 2 1 966.84 1004.03 34.13 o 9 2 1 90.65 68.73 16.33 o 10 2 1 51.39 84.91 45.30 o -10 3 1 1.51 -11.87 13.68 o -9 3 1 25.52 51.38 15.24 o -8 3 1 216.53 191.66 18.38 o -7 3 1 40.51 32.57 11.20 o -6 3 1 428.65 398.52 18.69 o -5 3 1 5681.01 5703.78 76.11 o -4 3 1 4237.45 4606.19 61.05 o -3 3 1 8234.66 8202.18 115.42 o -2 3 1 120800.04 125331.46 1291.22 o -1 3 1 2180.33 2110.55 22.70 o 0 3 1 1335.80 1531.83 19.83 o 1 3 1 7795.00 8354.31 69.63 o 2 3 1 3758.79 3832.52 46.97 o 3 3 1 2995.04 2825.99 40.15 o 4 3 1 279.20 260.04 12.75 o 5 3 1 65.53 72.69 10.68 o 6 3 1 90.85 101.05 12.90 o 7 3 1 51.92 60.68 12.53 o 8 3 1 52.69 36.80 13.57 o 9 3 1 296.18 269.75 41.13 o 10 3 1 0.51 -12.66 20.24 o -10 4 1 28.75 31.72 17.15 o -9 4 1 661.52 715.21 31.99 o -8 4 1 544.69 531.88 25.71 o -7 4 1 0.10 2.01 9.41 o -6 4 1 2599.52 2685.17 53.83 o -5 4 1 7565.79 7917.04 98.59 o -4 4 1 75.91 95.02 8.79 o -3 4 1 14301.38 14898.06 159.25 o -2 4 1 30744.63 34819.90 276.93 o -1 4 1 4667.84 4836.07 53.30 o 0 4 1 16695.44 18414.06 163.69 o 1 4 1 2497.74 2722.99 26.41 o 2 4 1 6426.09 6704.84 65.99 o 3 4 1 4822.48 4421.41 82.94 o 4 4 1 108.84 94.00 9.38 o 5 4 1 2482.23 2453.88 43.28 o 6 4 1 2332.38 2496.18 47.23 o 7 4 1 39.21 52.45 13.13 o 8 4 1 108.97 149.27 17.72 o 9 4 1 354.50 349.69 36.20 o -10 5 1 40.82 30.30 17.02 o -9 5 1 447.14 402.58 35.65 o -8 5 1 301.14 294.11 21.31 o -7 5 1 143.24 106.93 14.22 o -6 5 1 532.55 553.53 25.89 o -5 5 1 506.83 479.07 18.50 o -4 5 1 6866.50 7666.50 102.27 o -3 5 1 6643.73 6738.35 79.17 o -2 5 1 174.70 171.62 10.50 o -1 5 1 440.79 481.97 12.92 o 0 5 1 14912.09 16867.95 150.95 o 1 5 1 1441.70 1297.33 15.85 o 2 5 1 171.63 148.83 6.18 o 3 5 1 4744.40 4831.81 61.01 o 4 5 1 388.76 313.27 14.15 o 5 5 1 982.92 986.67 26.12 o 6 5 1 1577.96 1617.42 50.24 o 7 5 1 12.75 23.39 11.20 o 8 5 1 160.11 129.93 16.92 o 9 5 1 19.29 -2.34 14.13 o -9 6 1 200.00 213.38 21.41 o -8 6 1 1096.85 1073.86 37.93 o -7 6 1 197.45 199.09 17.02 o -6 6 1 3782.40 3789.34 60.67 o -5 6 1 8381.71 8411.24 104.12 o -4 6 1 419.28 424.52 15.76 o -3 6 1 23933.90 25768.03 266.51 o -2 6 1 6272.59 6249.94 55.96 o -1 6 1 3639.59 3375.25 43.67 o 0 6 1 5838.81 6168.16 59.52 o 1 6 1 2300.79 2516.60 25.91 o 2 6 1 7970.85 8453.30 74.05 o 3 6 1 1137.19 878.53 17.95 o 4 6 1 1571.22 1491.78 29.70 o 5 6 1 1652.01 1622.72 34.34 o 6 6 1 2344.04 2310.20 45.61 o 7 6 1 1003.08 1020.72 32.25 o 8 6 1 746.70 709.34 29.46 o 9 6 1 888.37 825.00 40.16 o -9 7 1 12.81 13.71 14.38 o -8 7 1 23.78 40.40 13.49 o -7 7 1 402.40 371.00 20.81 o -6 7 1 1078.57 1052.35 29.27 o -5 7 1 199.56 188.25 17.65 o -4 7 1 89.37 103.79 8.34 o -3 7 1 2250.63 2201.06 28.54 o -2 7 1 121.37 128.06 7.22 o -1 7 1 3256.52 3283.11 43.85 o 0 7 1 9950.07 10663.54 98.82 o 1 7 1 1129.60 1115.30 14.92 o 2 7 1 10280.13 10999.14 94.49 o 3 7 1 370.97 336.29 10.33 o 4 7 1 135.29 142.07 10.02 o 5 7 1 5479.26 5541.18 76.52 o 6 7 1 442.75 473.31 21.85 o 7 7 1 729.52 756.92 28.39 o 8 7 1 8.05 33.00 19.05 o 9 7 1 380.93 367.18 26.39 o -9 8 1 0.27 -2.50 16.90 o -8 8 1 5.73 12.99 15.04 o -7 8 1 406.19 377.77 20.97 o -6 8 1 383.91 397.27 19.45 o -5 8 1 3058.99 2992.91 43.24 o -4 8 1 171.52 162.88 10.00 o -3 8 1 2850.72 3001.95 42.39 o -2 8 1 10829.99 11079.42 94.81 o -1 8 1 5150.20 5759.45 69.76 o 0 8 1 11321.20 11723.37 108.67 o 1 8 1 7.70 41.09 7.43 o 2 8 1 1725.19 1926.87 23.75 o 3 8 1 4676.24 4559.51 46.61 o 4 8 1 2709.26 2641.70 43.18 o 5 8 1 327.31 325.85 14.82 o 6 8 1 2126.60 1951.51 41.64 o 7 8 1 135.58 146.21 16.63 o 8 8 1 46.95 39.98 18.04 o 9 8 1 146.54 156.40 25.33 o -9 9 1 184.45 182.66 21.80 o -8 9 1 460.87 403.46 25.28 o -7 9 1 1576.11 1433.78 39.48 o -6 9 1 1102.45 1101.18 32.56 o -5 9 1 246.73 255.50 19.83 o -4 9 1 526.01 418.96 14.52 o -3 9 1 600.23 708.07 13.87 o -2 9 1 2583.11 2698.10 42.03 o -1 9 1 24990.29 26851.72 280.15 o 0 9 1 7630.30 8228.95 79.48 o 1 9 1 214.01 172.99 12.73 o 2 9 1 8763.15 9934.44 87.39 o 3 9 1 163.22 165.20 9.19 o 4 9 1 625.26 588.36 20.63 o 5 9 1 3380.65 3478.88 84.99 o 6 9 1 15.19 19.82 16.92 o 7 9 1 909.81 844.07 31.51 o 8 9 1 397.40 398.62 25.57 o 9 9 1 38.19 32.66 16.08 o -9 10 1 51.47 65.14 16.67 o -8 10 1 0.74 12.83 13.31 o -7 10 1 1031.15 1005.30 74.71 o -6 10 1 138.98 131.63 15.62 o -5 10 1 73.17 72.15 12.52 o -4 10 1 18.95 22.99 9.68 o -3 10 1 439.27 446.67 14.30 o -2 10 1 256.75 213.43 13.27 o -1 10 1 1201.71 1138.80 41.94 o 0 10 1 73.69 57.11 6.59 o 1 10 1 679.36 675.20 16.19 o 2 10 1 2755.80 2911.15 32.40 o 3 10 1 19.41 11.95 6.83 o 4 10 1 2232.58 2015.23 40.50 o 5 10 1 521.08 517.12 22.96 o 6 10 1 25.88 21.75 15.40 o 7 10 1 605.69 531.98 40.30 o 8 10 1 3.42 9.82 13.38 o 9 10 1 132.47 128.60 20.93 o -9 11 1 559.06 511.32 46.49 o -8 11 1 58.44 53.87 16.02 o -7 11 1 3537.13 3690.62 68.73 o -6 11 1 1664.05 1712.57 51.95 o -5 11 1 18.27 16.61 10.71 o -4 11 1 623.30 642.27 23.19 o -3 11 1 13.43 19.74 7.32 o -2 11 1 7159.15 6976.18 76.00 o -1 11 1 6033.78 6376.65 79.60 o 0 11 1 589.46 575.47 28.05 o 1 11 1 2397.03 2186.15 31.70 o 2 11 1 2786.13 2756.98 51.80 o 3 11 1 445.16 423.99 20.05 o 4 11 1 303.46 291.94 17.65 o 5 11 1 817.75 833.84 35.36 o 6 11 1 1147.20 1041.79 45.39 o 7 11 1 1330.65 1479.32 78.87 o 8 11 1 229.47 257.15 23.09 o -8 12 1 1.64 -3.34 12.81 o -7 12 1 345.62 330.35 23.14 o -6 12 1 101.08 83.12 14.67 o -5 12 1 700.98 666.22 41.60 o -4 12 1 1855.99 1769.28 38.42 o -3 12 1 2620.39 2513.75 44.76 o -2 12 1 59.54 59.09 8.05 o -1 12 1 7693.92 8176.27 98.80 o 0 12 1 1885.93 2061.84 59.73 o 1 12 1 562.63 530.67 15.63 o 2 12 1 6231.07 6289.06 71.81 o 3 12 1 245.70 273.40 13.26 o 4 12 1 965.26 969.72 41.75 o 5 12 1 1320.79 1252.08 35.08 o 6 12 1 115.02 98.20 15.54 o 7 12 1 651.16 649.74 30.22 o 8 12 1 295.08 308.07 42.06 o -8 13 1 43.78 54.90 16.12 o -7 13 1 1834.83 1911.32 48.79 o -6 13 1 629.36 610.31 36.85 o -5 13 1 379.76 419.62 22.00 o -4 13 1 2575.05 2604.36 49.57 o -3 13 1 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