#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222075.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_2222075_Fobs loop_ _publ_author_name 'Jia, Jia' 'Feng, Wen' 'Zhao, Hong-Kun' 'Yang, En-Cui' _publ_section_title ; catena-Poly[[[bis(1,10-phenanthroline-\k^2^N,N')manganese(II)]-\m-9,10-dioxoanthracene-1,5-disulfonato-\k^2^O^1^:O^5^] tetrahydrate] ; _journal_coeditor_code IM2118 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m695 _journal_page_last m696 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.962 _cell_angle_beta 103.050 _cell_angle_gamma 93.120 _cell_length_a 8.8882 _cell_length_b 9.5776 _cell_length_c 11.0158 _exptl_crystal_F_000 439.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file im2118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61102E in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 108.33 _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 4427.91 4277.05 56.98 o 2 0 0 75.57 87.54 1.72 o 3 0 0 746.16 695.69 9.84 o 4 0 0 819.50 769.77 11.09 o 5 0 0 7.23 7.68 0.99 o 6 0 0 54.25 41.42 1.93 o 7 0 0 483.53 468.11 8.16 o 8 0 0 119.02 126.28 3.80 o 9 0 0 10.75 9.58 1.82 o 10 0 0 78.59 72.94 3.60 o -10 1 0 132.97 127.07 4.39 o -9 1 0 287.09 294.52 6.43 o -8 1 0 748.79 759.17 12.19 o -7 1 0 748.42 762.51 11.86 o -6 1 0 65.97 73.85 2.37 o -5 1 0 144.20 143.36 3.13 o -4 1 0 1424.13 1565.05 21.12 o -3 1 0 514.82 463.74 6.75 o -2 1 0 2781.21 2603.50 33.89 o -1 1 0 3946.27 3674.34 33.16 o 0 1 0 6038.85 5355.49 70.77 o 1 1 0 88.76 103.13 0.97 o 2 1 0 1361.14 1305.91 9.94 o 3 1 0 206.41 229.28 3.97 o 4 1 0 20.65 13.63 1.17 o 5 1 0 1732.47 1605.41 15.28 o 6 1 0 306.53 284.39 5.54 o 7 1 0 55.89 59.72 2.55 o 8 1 0 1.63 0.84 1.38 o 9 1 0 4.60 3.61 1.71 o 10 1 0 1.17 1.47 1.94 o -10 2 0 80.68 79.64 3.55 o -9 2 0 188.89 178.76 4.71 o -8 2 0 473.60 463.11 8.24 o -7 2 0 58.73 56.16 2.30 o -6 2 0 12.50 12.63 1.34 o -5 2 0 1.83 3.71 0.77 o -4 2 0 663.50 634.53 9.18 o -3 2 0 319.83 298.80 8.95 o -2 2 0 483.04 477.17 4.69 o -1 2 0 325.15 308.68 4.36 o 0 2 0 605.57 606.32 5.69 o 1 2 0 428.75 404.56 3.27 o 2 2 0 511.46 497.49 4.06 o 3 2 0 241.69 201.47 2.02 o 4 2 0 1115.92 1037.08 8.32 o 5 2 0 5.03 5.46 0.66 o 6 2 0 5.30 5.18 0.75 o 7 2 0 0.16 0.39 0.75 o 8 2 0 65.45 65.01 2.93 o 9 2 0 55.18 42.53 2.81 o -10 3 0 12.80 12.92 1.48 o -9 3 0 9.46 7.15 1.26 o -8 3 0 0.58 0.66 0.88 o -7 3 0 21.27 22.36 1.20 o -6 3 0 30.73 36.28 1.22 o -5 3 0 219.87 206.63 2.81 o -4 3 0 14.03 5.59 0.52 o -3 3 0 197.46 175.78 2.21 o -2 3 0 1.34 6.05 2.14 o -1 3 0 452.94 464.12 4.55 o 0 3 0 1662.68 1609.54 14.67 o 1 3 0 1440.65 1442.93 13.19 o 2 3 0 241.28 209.02 2.00 o 3 3 0 117.53 113.56 1.38 o 4 3 0 151.02 167.62 1.93 o 5 3 0 19.15 26.43 1.14 o 6 3 0 32.13 30.79 1.30 o 7 3 0 182.18 176.23 4.88 o 8 3 0 254.94 245.14 3.97 o 9 3 0 0.89 0.73 2.12 o -9 4 0 2.73 3.82 1.12 o -8 4 0 71.33 73.83 2.16 o -7 4 0 484.47 460.35 12.26 o -6 4 0 260.14 266.82 3.58 o -5 4 0 422.23 460.14 5.18 o -4 4 0 845.45 833.85 9.29 o -3 4 0 2.92 5.33 0.80 o -2 4 0 15.68 12.40 0.58 o -1 4 0 282.23 203.93 2.36 o 0 4 0 306.98 275.07 3.02 o 1 4 0 264.05 287.49 3.30 o 2 4 0 6.62 11.51 0.50 o 3 4 0 989.46 1031.59 8.91 o 4 4 0 362.68 369.36 3.53 o 5 4 0 119.17 99.60 1.58 o 6 4 0 793.53 769.71 8.47 o 7 4 0 157.50 169.58 7.98 o 8 4 0 60.66 61.37 2.19 o 9 4 0 177.15 177.52 3.64 o -9 5 0 123.19 119.41 3.95 o -8 5 0 219.58 223.50 3.67 o -7 5 0 453.90 455.04 12.46 o -6 5 0 194.21 203.44 3.09 o -5 5 0 242.57 240.98 4.12 o -4 5 0 253.96 262.09 8.40 o -3 5 0 119.19 121.92 1.85 o -2 5 0 1716.80 1694.61 15.72 o -1 5 0 191.70 273.40 3.11 o 0 5 0 0.32 0.56 0.45 o 1 5 0 77.24 81.51 1.16 o 2 5 0 38.15 31.13 1.05 o 3 5 0 121.90 135.10 1.71 o 4 5 0 989.82 934.83 9.62 o 5 5 0 4.11 2.88 0.80 o 6 5 0 10.44 12.90 1.13 o 7 5 0 11.26 9.71 1.22 o 8 5 0 24.15 22.62 1.64 o -9 6 0 57.04 53.79 3.00 o -8 6 0 0.23 -0.09 1.43 o -7 6 0 40.46 36.15 2.24 o -6 6 0 0.46 2.21 1.24 o -5 6 0 160.34 159.67 3.81 o -4 6 0 485.41 467.51 7.61 o -3 6 0 547.82 553.66 5.85 o -2 6 0 109.30 100.89 1.68 o -1 6 0 7.04 11.35 1.94 o 0 6 0 30.98 27.36 0.98 o 1 6 0 408.87 420.12 3.82 o 2 6 0 113.71 110.84 1.98 o 3 6 0 292.64 279.83 3.74 o 4 6 0 13.80 15.01 1.09 o 5 6 0 54.32 54.17 1.81 o 6 6 0 8.76 9.15 1.17 o 7 6 0 48.86 50.95 2.02 o -8 7 0 0.11 -1.59 1.51 o -7 7 0 0.20 0.65 1.41 o -6 7 0 165.34 176.09 4.39 o -5 7 0 146.03 156.94 3.94 o -4 7 0 149.51 154.50 3.77 o -3 7 0 1.06 0.75 1.00 o -2 7 0 3.29 4.29 1.07 o -1 7 0 7.18 6.97 1.07 o 0 7 0 302.31 292.36 5.25 o 1 7 0 258.80 270.87 5.01 o 2 7 0 669.34 669.70 7.24 o 3 7 0 90.26 101.81 3.24 o 4 7 0 6.63 8.80 1.02 o 5 7 0 2.08 1.93 0.98 o 6 7 0 142.38 140.06 3.04 o 7 7 0 196.99 209.01 4.07 o -7 8 0 166.77 166.20 4.86 o -6 8 0 111.50 116.13 3.68 o -5 8 0 99.26 103.31 3.51 o -4 8 0 64.77 75.20 2.78 o -3 8 0 5.83 7.43 1.33 o -2 8 0 540.43 548.08 8.87 o -1 8 0 1370.22 1361.00 18.82 o 0 8 0 569.56 562.88 8.95 o 1 8 0 169.40 164.34 3.86 o 2 8 0 15.82 16.96 1.52 o 3 8 0 33.86 36.20 2.11 o 4 8 0 0.13 -0.18 1.25 o 5 8 0 110.06 112.86 3.71 o 6 8 0 125.71 134.33 4.27 o -6 9 0 11.58 14.64 2.26 o -5 9 0 10.49 11.57 1.77 o -4 9 0 40.76 47.82 2.49 o -3 9 0 212.48 200.84 4.71 o -2 9 0 361.38 342.00 6.52 o -1 9 0 354.45 361.03 6.70 o 0 9 0 291.52 300.36 5.90 o 1 9 0 0.74 0.10 1.16 o 2 9 0 66.10 58.90 2.58 o 3 9 0 59.07 51.64 2.63 o 4 9 0 449.14 436.50 8.18 o -5 10 0 55.01 53.53 3.22 o -4 10 0 112.72 109.52 3.72 o -3 10 0 80.38 75.38 3.09 o -2 10 0 38.83 37.15 2.35 o -1 10 0 42.84 46.15 2.46 o 0 10 0 15.21 12.90 1.68 o 1 10 0 6.67 5.81 1.56 o 2 10 0 66.45 74.48 3.13 o 3 10 0 19.43 19.51 2.14 o 0 -11 1 47.95 47.90 2.75 o 1 -11 1 2.24 3.34 1.62 o 2 -11 1 3.73 4.12 1.65 o -3 -10 1 107.33 116.40 3.81 o -2 -10 1 7.23 7.97 1.62 o -1 -10 1 0.09 -0.17 1.29 o 0 -10 1 40.64 41.42 2.38 o 1 -10 1 241.79 231.21 5.24 o 2 -10 1 43.85 54.85 2.64 o 3 -10 1 75.02 75.42 3.07 o 4 -10 1 4.22 4.07 1.60 o 5 -10 1 1.67 1.64 1.62 o -5 -9 1 26.33 24.16 2.21 o -4 -9 1 160.30 155.60 4.26 o -3 -9 1 12.04 11.49 1.63 o -2 -9 1 114.16 113.67 3.52 o -1 -9 1 61.04 63.37 2.54 o 0 -9 1 93.72 94.15 3.01 o 1 -9 1 135.22 131.05 3.60 o 2 -9 1 8.06 3.86 1.28 o 3 -9 1 2.33 4.35 1.38 o 4 -9 1 25.14 24.07 1.99 o 5 -9 1 31.25 30.47 2.24 o 6 -9 1 63.47 66.36 3.13 o -6 -8 1 16.58 17.99 2.02 o -5 -8 1 30.16 28.53 2.10 o -4 -8 1 9.53 10.64 1.72 o -3 -8 1 39.77 36.81 2.03 o -2 -8 1 117.65 118.27 3.21 o -1 -8 1 400.41 394.83 6.78 o 0 -8 1 52.05 49.25 2.11 o 1 -8 1 113.03 105.92 3.04 o 2 -8 1 468.56 477.03 7.95 o 3 -8 1 0.21 0.66 1.13 o 4 -8 1 176.30 167.75 4.17 o 5 -8 1 343.08 337.31 6.62 o 6 -8 1 96.98 89.42 3.34 o 7 -8 1 24.38 26.83 2.33 o -7 -7 1 20.77 17.84 1.50 o -6 -7 1 213.45 217.33 3.71 o -5 -7 1 0.22 -0.15 1.03 o -4 -7 1 165.48 178.04 2.95 o -3 -7 1 285.06 285.18 3.82 o -2 -7 1 178.29 175.95 3.76 o -1 -7 1 147.43 137.99 5.44 o 0 -7 1 37.99 39.80 1.78 o 1 -7 1 4.50 4.06 1.04 o 2 -7 1 224.64 220.30 4.44 o 3 -7 1 828.74 836.83 12.28 o 4 -7 1 261.58 254.53 5.14 o 5 -7 1 213.04 190.41 4.45 o 6 -7 1 69.17 67.63 2.81 o 7 -7 1 7.87 8.16 1.69 o 8 -7 1 4.90 6.23 1.82 o -8 -6 1 7.34 6.94 2.65 o -7 -6 1 19.05 20.44 1.62 o -6 -6 1 10.48 8.01 1.04 o -5 -6 1 123.11 132.73 2.53 o -4 -6 1 599.88 600.80 6.67 o -3 -6 1 180.89 177.25 3.58 o -2 -6 1 283.50 278.62 3.14 o -1 -6 1 1.15 1.71 0.46 o 0 -6 1 268.06 299.40 3.45 o 1 -6 1 397.88 376.62 4.06 o 2 -6 1 1465.38 1507.95 20.10 o 3 -6 1 341.40 315.07 5.51 o 4 -6 1 158.97 157.02 3.65 o 5 -6 1 212.75 204.92 4.48 o 6 -6 1 14.27 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510.43 540.68 7.24 o 2 -2 1 104.31 102.34 1.34 o 3 -2 1 537.69 558.38 7.95 o 4 -2 1 464.84 501.15 7.55 o 5 -2 1 0.52 0.65 0.85 o 6 -2 1 272.00 261.54 4.99 o 7 -2 1 361.32 356.28 6.63 o 8 -2 1 124.72 135.11 3.84 o 9 -2 1 18.10 20.07 2.11 o 10 -2 1 16.24 18.47 2.71 o -10 -1 1 16.01 14.61 2.28 o -9 -1 1 58.79 62.97 3.06 o -8 -1 1 180.46 182.34 4.62 o -7 -1 1 377.59 373.21 6.91 o -6 -1 1 1169.79 1153.87 16.67 o -5 -1 1 139.72 143.90 2.15 o -4 -1 1 14.94 12.95 0.80 o -3 -1 1 762.57 727.82 5.79 o -2 -1 1 56.99 42.34 0.58 o -1 -1 1 3.06 1.49 0.26 o 0 -1 1 4760.10 4594.74 60.75 o 1 -1 1 1633.59 1613.14 21.16 o 2 -1 1 1477.73 1469.36 19.43 o 3 -1 1 4.09 3.74 0.59 o 4 -1 1 13.10 12.45 0.94 o 5 -1 1 680.99 693.49 10.43 o 6 -1 1 748.46 723.49 11.14 o 7 -1 1 123.53 117.02 3.37 o 8 -1 1 129.30 124.33 3.93 o 9 -1 1 201.04 200.41 5.19 o 10 -1 1 0.58 0.45 1.90 o -10 0 1 24.67 19.00 2.30 o -9 0 1 131.38 129.29 4.07 o -8 0 1 445.15 447.00 8.16 o -7 0 1 402.74 415.37 7.40 o -6 0 1 114.98 120.05 3.08 o -5 0 1 473.09 540.95 8.37 o -4 0 1 258.17 264.98 4.51 o -3 0 1 412.23 348.88 3.77 o -2 0 1 2330.55 2364.34 31.43 o -1 0 1 61.29 56.53 0.75 o 0 0 1 271.79 256.23 3.57 o 1 0 1 10.93 17.24 0.70 o 2 0 1 1361.55 1386.82 12.78 o 3 0 1 1187.93 1099.59 15.15 o 4 0 1 67.90 61.96 1.93 o 5 0 1 2188.64 2242.11 30.35 o 6 0 1 5.23 2.40 1.04 o 7 0 1 6.36 5.00 1.34 o 8 0 1 49.42 49.69 2.89 o 9 0 1 24.08 25.44 2.35 o -10 1 1 209.42 205.48 5.50 o -9 1 1 111.61 104.24 3.63 o -8 1 1 61.62 54.92 2.55 o -7 1 1 218.06 199.15 4.42 o -6 1 1 48.37 47.06 1.92 o -5 1 1 12.08 24.15 1.33 o -4 1 1 2053.29 2094.85 27.84 o -3 1 1 1046.86 1012.68 13.79 o -2 1 1 8911.31 7601.07 72.14 o -1 1 1 2182.73 2054.46 18.60 o 0 1 1 37.98 44.47 0.63 o 1 1 1 8.08 13.63 0.40 o 2 1 1 2887.18 3225.51 29.15 o 3 1 1 95.82 85.42 1.43 o 4 1 1 1525.09 1535.14 14.57 o 5 1 1 434.72 448.21 5.15 o 6 1 1 138.02 137.36 3.61 o 7 1 1 6.10 7.82 1.45 o 8 1 1 133.94 128.63 4.03 o 9 1 1 96.87 101.14 3.90 o -10 2 1 228.41 218.79 8.30 o -9 2 1 31.14 27.00 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