#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/01/2220133.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_2220133_Fobs loop_ _publ_author_name 'Yu, Zhao-Lian' 'Hu, Jiang-Liang' _publ_section_title ; catena-Poly[[(1,10-phenanthroline)manganese(II)]-\m~3~-5-methylisophthalato] ; _journal_coeditor_code CV2471 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1522 _journal_volume 64 _journal_year 2008 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.372 _cell_angle_gamma 90.000 _cell_length_a 9.2837 _cell_length_b 10.3786 _cell_length_c 18.8240 _exptl_crystal_F_000 844.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file cv2471Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 307.73 _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+1/2' '-x, -y, -z' 'x, -y, 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 5494.56 5625.64 62.82 o 3 0 0 4831.20 4593.32 61.47 o 4 0 0 2126.66 1988.37 41.59 o 5 0 0 2383.23 2497.17 66.78 o 6 0 0 631.85 660.18 30.21 o 7 0 0 192.35 237.92 23.60 o 8 0 0 706.50 726.04 49.57 o 9 0 0 330.14 325.31 46.52 o 10 0 0 0.37 22.95 36.11 o 11 0 0 77.13 53.75 40.96 o 1 1 0 1713.57 1731.77 22.16 o 2 1 0 6354.51 6121.44 48.09 o 3 1 0 2802.87 2819.17 32.25 o 4 1 0 61.24 36.16 6.92 o 5 1 0 571.28 626.54 18.96 o 6 1 0 37.07 22.16 8.73 o 7 1 0 143.85 133.21 13.71 o 8 1 0 69.75 76.65 16.69 o 9 1 0 47.55 60.69 22.77 o 10 1 0 0.51 3.07 24.83 o 0 2 0 686.27 651.00 15.92 o 1 2 0 13.69 13.86 4.97 o 2 2 0 623.54 695.05 13.93 o 3 2 0 318.13 353.15 14.72 o 4 2 0 2762.15 2825.14 36.62 o 5 2 0 1626.45 1571.91 29.26 o 6 2 0 659.59 692.94 22.69 o 7 2 0 139.45 167.05 22.38 o 8 2 0 358.49 420.46 38.45 o 9 2 0 43.40 83.06 38.18 o 10 2 0 74.69 59.62 22.64 o 0 3 0 8049.63 7728.78 84.84 o 1 3 0 21.18 28.88 5.68 o 2 3 0 610.98 651.41 14.66 o 3 3 0 3569.23 3610.55 39.78 o 4 3 0 6731.33 6636.04 63.67 o 5 3 0 3136.51 3026.98 42.60 o 6 3 0 458.80 475.37 20.02 o 7 3 0 610.25 654.08 33.28 o 8 3 0 148.14 115.13 19.86 o 9 3 0 99.95 133.40 26.46 o 10 3 0 6.38 15.41 19.45 o 0 4 0 5318.21 5153.43 69.69 o 1 4 0 641.13 678.39 16.25 o 2 4 0 2591.78 2654.79 33.10 o 3 4 0 188.08 208.65 21.91 o 4 4 0 34.69 64.92 8.34 o 5 4 0 491.99 493.21 18.83 o 6 4 0 17.16 18.42 10.38 o 7 4 0 18.31 23.82 14.83 o 8 4 0 96.04 71.30 18.08 o 9 4 0 0.25 -17.84 15.20 o 10 4 0 9.95 2.10 24.87 o 0 5 0 1776.69 1632.80 38.95 o 1 5 0 175.77 144.34 10.40 o 2 5 0 65.59 93.67 9.23 o 3 5 0 93.62 119.36 12.71 o 4 5 0 116.29 124.18 13.92 o 5 5 0 201.27 173.67 23.21 o 6 5 0 196.89 233.82 23.34 o 7 5 0 354.94 424.53 30.92 o 8 5 0 205.86 170.75 28.98 o 9 5 0 23.99 32.47 25.17 o 10 5 0 69.40 33.31 30.34 o 0 6 0 2523.52 2510.96 53.34 o 1 6 0 333.76 352.78 15.78 o 2 6 0 214.82 214.22 16.91 o 3 6 0 870.81 896.48 27.67 o 4 6 0 563.57 631.24 25.88 o 5 6 0 345.97 385.78 22.85 o 6 6 0 80.76 91.75 17.98 o 7 6 0 80.02 67.00 28.46 o 8 6 0 311.69 296.51 35.94 o 9 6 0 11.82 37.77 20.83 o 0 7 0 67.33 45.70 19.23 o 1 7 0 302.38 270.97 15.98 o 2 7 0 17.70 31.89 11.03 o 3 7 0 22.52 29.75 13.58 o 4 7 0 101.41 125.44 24.79 o 5 7 0 174.46 164.00 20.69 o 6 7 0 2.31 -12.37 19.03 o 7 7 0 4.51 17.07 17.45 o 8 7 0 1.12 -7.09 17.16 o 9 7 0 14.54 17.64 21.38 o 0 8 0 1530.82 1609.93 49.77 o 1 8 0 22.63 13.10 10.58 o 2 8 0 453.08 462.09 33.07 o 3 8 0 820.12 815.87 31.07 o 4 8 0 663.45 737.41 36.72 o 5 8 0 87.25 43.82 18.80 o 6 8 0 1.61 9.96 15.33 o 7 8 0 128.07 142.07 27.69 o 8 8 0 98.58 111.56 28.68 o 0 9 0 1123.07 1205.91 58.58 o 1 9 0 711.11 740.70 34.31 o 2 9 0 20.25 5.11 11.10 o 3 9 0 744.66 821.53 57.77 o 4 9 0 78.03 84.40 28.85 o 5 9 0 3.31 20.41 18.49 o 6 9 0 1.29 18.52 20.20 o 7 9 0 17.71 -7.44 18.50 o 0 10 0 0.39 -21.21 15.43 o 1 10 0 389.68 383.68 37.11 o 2 10 0 111.95 91.03 18.49 o 3 10 0 11.24 22.20 14.42 o 4 10 0 450.39 430.55 33.44 o 5 10 0 222.28 277.17 40.50 o 6 10 0 8.37 32.13 21.14 o 0 11 0 81.32 88.93 45.35 o 1 11 0 173.08 217.71 38.62 o 2 11 0 83.02 74.17 24.13 o 3 11 0 69.73 103.98 24.50 o 4 11 0 536.72 535.60 72.78 o 5 11 0 40.34 24.10 21.81 o 0 12 0 31.16 33.03 39.00 o 1 12 0 26.85 46.05 32.24 o 2 12 0 19.87 79.25 29.76 o 3 12 0 7.81 3.85 23.76 o -11 1 1 52.06 59.98 30.58 o -10 1 1 258.75 279.24 40.99 o -9 1 1 14.75 36.18 20.13 o -8 1 1 134.44 167.69 17.41 o -7 1 1 547.02 535.99 21.86 o -6 1 1 1219.67 1215.40 28.08 o -5 1 1 455.95 446.88 16.77 o -4 1 1 1597.06 1526.23 25.78 o -3 1 1 1216.58 1182.38 20.16 o -2 1 1 1476.94 1409.20 18.45 o -1 1 1 34.02 37.44 4.43 o 0 1 1 11045.18 11092.84 174.40 o 1 1 1 15533.06 15628.59 107.48 o 2 1 1 36.96 61.48 6.81 o 3 1 1 977.76 1002.44 18.45 o 4 1 1 3163.46 3114.92 38.06 o 5 1 1 726.97 675.60 19.39 o 6 1 1 669.32 669.61 21.51 o 7 1 1 321.51 317.48 24.43 o 8 1 1 852.90 912.74 38.97 o 9 1 1 208.24 156.31 22.59 o 10 1 1 30.55 31.61 25.47 o -10 2 1 117.68 150.33 27.83 o -9 2 1 0.34 26.25 17.83 o -8 2 1 46.51 50.85 15.90 o -7 2 1 446.40 471.64 22.57 o -6 2 1 870.78 934.75 25.19 o -5 2 1 627.79 662.81 19.44 o -4 2 1 1504.77 1499.70 25.62 o -3 2 1 3597.68 3476.94 37.20 o -2 2 1 1735.22 1639.19 24.86 o -1 2 1 363.59 341.37 10.32 o 0 2 1 6610.75 6549.43 48.25 o 1 2 1 32802.55 32417.34 194.34 o 2 2 1 522.65 527.63 13.00 o 3 2 1 1506.49 1539.13 23.79 o 4 2 1 4576.69 4513.12 48.85 o 5 2 1 1184.09 1192.65 25.64 o 6 2 1 1046.70 1040.24 26.41 o 7 2 1 47.72 44.21 12.84 o 8 2 1 264.28 267.28 43.10 o 9 2 1 88.80 100.72 24.71 o 10 2 1 62.79 81.83 24.63 o -10 3 1 1.80 -6.20 18.48 o -9 3 1 39.86 -0.94 17.77 o -8 3 1 73.13 46.62 16.41 o -7 3 1 176.97 213.84 23.04 o -6 3 1 48.40 50.98 10.44 o -5 3 1 64.40 62.21 9.34 o -4 3 1 254.49 197.88 11.13 o -3 3 1 996.86 936.87 27.42 o -2 3 1 26.01 13.33 6.53 o -1 3 1 32.40 44.33 5.96 o 0 3 1 796.40 793.22 15.61 o 1 3 1 7795.23 7944.99 56.87 o 2 3 1 391.42 378.32 12.64 o 3 3 1 1084.60 1051.81 20.64 o 4 3 1 98.07 87.70 9.85 o 5 3 1 200.85 177.42 12.93 o 6 3 1 29.75 12.71 10.10 o 7 3 1 730.78 760.95 35.88 o 8 3 1 24.40 30.88 18.04 o 9 3 1 46.75 47.73 22.77 o 10 3 1 17.43 10.62 19.44 o -10 4 1 0.35 -10.19 22.04 o -9 4 1 85.66 101.99 24.49 o -8 4 1 59.66 62.46 17.67 o -7 4 1 819.69 844.11 38.13 o -6 4 1 323.51 299.19 20.42 o -5 4 1 185.98 216.48 16.73 o -4 4 1 2562.48 2548.38 34.94 o -3 4 1 5423.97 5486.70 52.87 o -2 4 1 116.23 135.79 13.01 o -1 4 1 423.06 398.45 12.87 o 0 4 1 1774.73 1713.50 39.96 o 1 4 1 2894.41 2607.78 32.70 o 2 4 1 1822.25 1887.07 25.02 o 3 4 1 1037.60 1045.58 22.04 o 4 4 1 2310.02 2302.67 35.30 o 5 4 1 1673.61 1696.74 32.80 o 6 4 1 141.61 133.78 18.99 o 7 4 1 388.49 382.57 33.21 o 8 4 1 28.82 16.70 15.43 o 9 4 1 186.97 190.64 31.31 o 10 4 1 0.18 4.02 22.41 o -10 5 1 69.72 44.45 29.64 o -9 5 1 40.48 29.37 20.69 o -8 5 1 238.04 311.60 35.16 o -7 5 1 270.12 246.77 25.50 o -6 5 1 1.51 -4.14 9.90 o -5 5 1 267.59 283.08 19.59 o -4 5 1 382.64 419.07 20.68 o -3 5 1 17.21 34.53 7.28 o -2 5 1 98.78 95.72 8.90 o -1 5 1 388.46 340.98 13.74 o 0 5 1 2079.23 2237.59 32.62 o 1 5 1 427.71 430.71 15.62 o 2 5 1 91.12 70.45 8.82 o 3 5 1 252.45 291.00 13.98 o 4 5 1 1252.35 1294.86 27.13 o 5 5 1 326.42 397.42 21.97 o 6 5 1 252.69 230.29 23.74 o 7 5 1 723.17 812.47 39.03 o 8 5 1 609.68 590.87 43.28 o 9 5 1 26.34 50.34 28.06 o 10 5 1 7.39 20.33 39.10 o -9 6 1 1.92 -10.04 17.86 o -8 6 1 89.77 80.93 23.38 o -7 6 1 106.12 95.28 22.45 o -6 6 1 259.78 259.46 24.50 o -5 6 1 8.34 24.85 11.01 o -4 6 1 8.27 5.04 8.99 o -3 6 1 645.53 616.78 28.37 o -2 6 1 875.20 897.46 22.16 o -1 6 1 30.06 31.42 8.03 o 0 6 1 1295.49 1348.23 27.45 o 1 6 1 502.18 504.68 18.34 o 2 6 1 25.36 11.75 9.23 o 3 6 1 83.88 72.26 12.62 o 4 6 1 71.76 57.27 12.39 o 5 6 1 2.19 -3.27 9.47 o 6 6 1 27.94 20.26 14.65 o 7 6 1 12.75 22.17 15.30 o 8 6 1 168.04 150.94 43.40 o 9 6 1 42.89 -6.67 21.05 o -9 7 1 0.11 -16.06 18.09 o -8 7 1 110.58 114.85 31.60 o -7 7 1 225.80 186.61 29.63 o -6 7 1 166.74 205.11 28.79 o -5 7 1 36.29 46.79 14.84 o -4 7 1 231.90 284.27 24.54 o -3 7 1 1806.63 1649.23 38.71 o -2 7 1 1234.31 1229.51 33.00 o -1 7 1 143.71 129.87 14.56 o 0 7 1 2630.54 2663.23 44.75 o 1 7 1 1628.33 1707.34 61.58 o 2 7 1 26.00 23.21 10.51 o 3 7 1 366.77 407.09 22.44 o 4 7 1 791.88 798.86 30.30 o 5 7 1 4.86 4.78 12.42 o 6 7 1 16.52 17.18 15.99 o 7 7 1 0.50 -6.97 15.26 o 8 7 1 117.73 121.25 27.30 o 9 7 1 81.85 45.32 28.95 o -8 8 1 1.26 6.36 19.86 o -7 8 1 127.15 94.19 24.27 o -6 8 1 70.23 46.93 19.40 o -5 8 1 3.91 11.39 12.77 o -4 8 1 20.27 39.58 14.12 o -3 8 1 35.52 43.56 14.28 o -2 8 1 50.16 38.23 12.36 o -1 8 1 87.90 117.63 26.40 o 0 8 1 555.61 589.33 27.36 o 1 8 1 1.09 10.30 10.36 o 2 8 1 0.68 -8.20 12.35 o 3 8 1 306.66 337.65 23.82 o 4 8 1 260.68 291.87 22.09 o 5 8 1 84.28 63.27 20.25 o 6 8 1 15.83 22.46 17.76 o 7 8 1 9.60 -5.37 16.65 o 8 8 1 0.14 43.48 21.97 o -7 9 1 229.34 255.41 37.17 o -6 9 1 278.70 295.58 37.03 o -5 9 1 11.45 0.95 13.56 o -4 9 1 124.76 171.14 22.71 o -3 9 1 559.61 548.76 33.50 o -2 9 1 7.97 -3.51 17.08 o -1 9 1 8.02 10.84 10.89 o 0 9 1 43.75 45.50 13.94 o 1 9 1 2.65 -13.77 9.18 o 2 9 1 292.73 281.62 21.85 o 3 9 1 1.03 4.50 10.48 o 4 9 1 593.76 630.99 35.81 o 5 9 1 646.54 720.19 48.28 o 6 9 1 1.56 -21.50 14.57 o 7 9 1 62.62 77.73 25.08 o -6 10 1 63.27 73.72 24.28 o -5 10 1 25.21 28.63 19.82 o -4 10 1 5.28 2.35 17.08 o -3 10 1 777.54 765.16 40.89 o -2 10 1 294.12 266.70 26.70 o -1 10 1 221.14 193.57 28.31 o 0 10 1 451.52 426.18 40.63 o 1 10 1 311.17 274.36 26.65 o 2 10 1 8.59 6.03 14.02 o 3 10 1 26.85 38.13 15.54 o 4 10 1 230.14 294.13 34.81 o 5 10 1 72.87 70.90 23.37 o 6 10 1 4.73 12.21 18.23 o -5 11 1 0.79 15.34 25.77 o -4 11 1 77.90 125.55 35.31 o -3 11 1 42.30 51.25 20.98 o -2 11 1 37.37 40.81 24.86 o -1 11 1 4.84 36.12 18.36 o 0 11 1 9.53 -27.55 19.07 o 1 11 1 0.78 -13.27 21.14 o 2 11 1 39.68 50.75 25.83 o 3 11 1 18.67 24.69 20.27 o 4 11 1 9.75 0.67 19.02 o 5 11 1 7.37 13.04 20.57 o -3 12 1 81.28 79.12 24.90 o -2 12 1 0.21 -20.41 21.87 o -1 12 1 11.34 16.38 23.07 o 0 12 1 90.84 65.23 29.67 o 1 12 1 108.46 109.58 34.95 o 2 12 1 100.36 93.19 31.70 o 3 12 1 37.98 86.50 44.98 o -11 0 2 12.08 -16.14 33.59 o -10 0 2 300.48 285.91 62.99 o -9 0 2 574.89 498.80 75.72 o -8 0 2 99.50 68.69 17.37 o -7 0 2 35.76 10.95 12.81 o -6 0 2 3.99 11.14 10.80 o -5 0 2 5690.93 5868.11 86.14 o -4 0 2 2926.47 2983.31 60.21 o -3 0 2 1778.11 1746.79 34.93 o -2 0 2 21423.41 21452.97 188.82 o -1 0 2 1627.59 1495.51 42.64 o 1 0 2 8249.89 8138.35 99.35 o 2 0 2 380.18 311.14 25.19 o 3 0 2 547.27 526.67 24.01 o 4 0 2 893.60 937.11 28.14 o 5 0 2 757.43 708.63 46.43 o 6 0 2 1737.25 1614.77 47.37 o 7 0 2 36.39 12.09 17.93 o 8 0 2 409.89 481.06 55.24 o 9 0 2 840.71 856.31 82.81 o 10 0 2 247.15 207.21 37.91 o -11 1 2 4.55 -4.11 27.11 o -10 1 2 20.21 34.33 19.57 o -9 1 2 159.79 151.18 25.18 o -8 1 2 9.88 10.03 9.34 o -7 1 2 170.05 177.17 15.01 o -6 1 2 1207.76 1271.43 28.67 o -5 1 2 2045.09 2089.62 33.72 o -4 1 2 544.92 543.34 15.89 o -3 1 2 4206.73 4013.59 40.18 o -2 1 2 386.53 407.25 12.07 o -1 1 2 3666.94 3549.15 37.88 o 0 1 2 5949.94 5500.12 57.61 o 1 1 2 6698.79 6294.75 52.24 o 2 1 2 515.58 508.49 14.25 o 3 1 2 0.05 -3.37 4.59 o 4 1 2 1658.46 1768.96 27.50 o 5 1 2 2325.29 2333.62 41.42 o 6 1 2 487.10 500.68 22.93 o 7 1 2 46.64 29.58 14.20 o 8 1 2 0.65 -1.62 11.29 o 9 1 2 161.60 179.36 23.95 o 10 1 2 5.21 21.37 20.28 o -11 2 2 59.91 4.82 51.69 o -10 2 2 148.90 182.58 34.03 o -9 2 2 11.07 38.80 32.36 o -8 2 2 147.46 194.29 22.41 o -7 2 2 552.87 570.96 22.95 o -6 2 2 886.93 874.59 24.58 o -5 2 2 2.53 -3.44 6.35 o -4 2 2 1325.90 1390.19 24.60 o -3 2 2 1484.64 1511.28 23.76 o -2 2 2 37.76 26.63 6.11 o -1 2 2 3928.83 3893.07 52.52 o 0 2 2 2.88 -2.74 3.23 o 1 2 2 30942.32 31537.13 190.94 o 2 2 2 2.10 6.08 4.84 o 3 2 2 107.09 143.90 10.54 o 4 2 2 1774.82 1742.89 27.94 o 5 2 2 1324.77 1191.18 25.46 o 6 2 2 358.56 365.67 21.04 o 7 2 2 103.83 112.24 18.41 o 8 2 2 450.61 459.37 39.44 o 9 2 2 49.87 59.43 21.86 o 10 2 2 16.84 15.53 20.19 o -10 3 2 1.32 7.06 22.44 o -9 3 2 30.23 38.26 16.16 o -8 3 2 66.53 58.50 16.76 o -7 3 2 761.79 787.07 30.17 o -6 3 2 810.12 822.36 28.41 o -5 3 2 261.16 242.63 13.49 o -4 3 2 3882.65 3967.97 44.08 o -3 3 2 998.10 875.46 21.48 o -2 3 2 4.86 11.40 6.23 o -1 3 2 1247.98 1159.04 20.77 o 0 3 2 1977.15 2075.97 25.69 o 1 3 2 28651.56 28737.93 165.59 o 2 3 2 3971.38 4129.73 42.51 o 3 3 2 305.68 327.93 13.10 o 4 3 2 1968.66 1896.26 30.79 o 5 3 2 2142.69 2125.38 35.41 o 6 3 2 624.39 690.47 27.46 o 7 3 2 5.92 2.73 13.04 o 8 3 2 1.15 -15.22 15.59 o 9 3 2 115.93 100.36 30.05 o 10 3 2 52.98 69.15 33.21 o -10 4 2 202.09 151.61 36.84 o -9 4 2 316.61 244.12 46.21 o -8 4 2 95.30 75.06 21.40 o -7 4 2 0.55 -8.38 10.14 o -6 4 2 2.49 6.76 13.11 o -5 4 2 17.43 24.27 10.02 o -4 4 2 136.06 187.05 18.29 o -3 4 2 1673.46 1869.29 33.79 o -2 4 2 1.75 -2.57 5.88 o -1 4 2 0.57 6.93 5.04 o 0 4 2 705.14 715.24 16.91 o 1 4 2 213.68 208.61 11.01 o 2 4 2 0.76 -0.87 8.18 o 3 4 2 402.65 453.91 16.16 o 4 4 2 638.72 682.18 20.37 o 5 4 2 29.65 14.73 8.47 o 6 4 2 4.59 7.50 17.71 o 7 4 2 129.06 139.85 20.76 o 8 4 2 686.78 638.89 70.20 o 9 4 2 144.85 125.62 34.40 o 10 4 2 0.25 -8.45 18.96 o -10 5 2 213.94 136.86 61.91 o -9 5 2 137.62 111.77 26.50 o -8 5 2 20.55 19.77 18.81 o -7 5 2 425.14 423.06 36.24 o -6 5 2 336.67 332.00 22.23 o -5 5 2 97.34 90.46 19.01 o -4 5 2 254.79 251.18 17.02 o -3 5 2 1545.49 1465.37 35.48 o -2 5 2 378.28 383.49 13.49 o -1 5 2 121.38 110.39 9.25 o 0 5 2 270.59 307.58 13.56 o 1 5 2 1612.30 1452.96 26.68 o 2 5 2 14.15 20.88 6.42 o 3 5 2 75.88 111.08 12.65 o 4 5 2 156.32 153.61 12.64 o 5 5 2 1402.73 1470.90 43.70 o 6 5 2 33.16 42.27 14.94 o 7 5 2 657.69 706.33 56.65 o 8 5 2 372.46 350.51 59.48 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