#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/49/2214979.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_2214979_Fobs loop_ _publ_author_name 'Gao, Yu-Xiang' 'Wang, Li-Bin' 'Niu, Yan-Ling' _publ_section_title ; Tetraaquabis(4,4'-bipyridine)manganese(II) pyridine-2,6-dicarboxylate tetrahydrate ; _journal_coeditor_code BI2217 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2283 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.400 _cell_angle_gamma 90.000 _cell_length_a 18.4070 _cell_length_b 6.8231 _cell_length_c 25.2925 _exptl_crystal_F_000 1412.00 _reflns_d_resolution_high 0.8350 _[local]_cod_data_source_file bi2217Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bi2217 in space group Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 467.86 _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+1/2, y+1/2, 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 -1 1 -29 158.11 161.39 19.76 o 1 1 -29 100.80 101.56 18.46 o 3 1 -29 491.58 545.12 27.75 o 5 1 -29 203.73 203.73 20.13 o 7 1 -29 395.33 405.65 25.58 o -4 0 -28 194.13 159.49 28.16 o -2 0 -28 235.67 216.27 29.41 o 0 0 -28 77.22 99.71 25.16 o 2 0 -28 632.84 736.60 44.37 o 4 0 -28 60.77 57.09 22.96 o 6 0 -28 40.38 43.88 24.53 o 8 0 -28 30.18 69.35 24.53 o 10 0 -28 74.29 72.34 25.16 o -3 1 -28 79.72 124.99 29.65 o -1 1 -28 365.77 460.87 26.43 o 1 1 -28 198.65 223.06 20.52 o 3 1 -28 150.97 123.09 17.98 o 5 1 -28 36.68 7.48 14.51 o 7 1 -28 91.63 108.40 26.03 o 9 1 -28 19.05 27.27 29.17 o -2 2 -28 166.65 160.91 20.02 o 0 2 -28 66.08 32.68 16.16 o 2 2 -28 596.47 606.03 62.31 o 4 2 -28 286.03 278.30 22.34 o 6 2 -28 362.16 390.31 48.22 o 8 2 -28 471.16 445.44 26.66 o -5 1 -27 501.24 528.96 28.15 o -3 1 -27 341.65 347.45 23.64 o -1 1 -27 942.19 1021.71 37.71 o 1 1 -27 882.07 887.02 34.27 o 3 1 -27 1030.58 975.55 43.27 o 5 1 -27 742.73 746.07 31.43 o 7 1 -27 734.23 728.25 64.90 o 9 1 -27 244.97 258.82 21.69 o 11 1 -27 987.40 1032.34 40.21 o -4 2 -27 92.86 85.40 22.96 o -2 2 -27 41.93 99.99 26.89 o 0 2 -27 100.62 117.44 17.85 o 2 2 -27 26.33 72.08 22.49 o 4 2 -27 72.11 75.11 16.11 o 6 2 -27 35.81 25.23 15.42 o 8 2 -27 426.43 447.57 32.65 o 10 2 -27 145.53 159.78 22.81 o -1 3 -27 224.92 222.50 20.56 o 1 3 -27 391.57 401.66 39.01 o 3 3 -27 36.21 35.25 16.15 o 5 3 -27 569.59 526.90 29.89 o 7 3 -27 76.78 79.36 32.17 o -6 0 -26 457.23 535.01 39.49 o -2 0 -26 189.32 218.79 29.56 o 0 0 -26 840.73 799.98 45.01 o 2 0 -26 580.13 494.33 35.56 o 4 0 -26 648.90 662.99 41.53 o 6 0 -26 102.62 79.27 23.12 o 8 0 -26 872.67 820.45 46.57 o 10 0 -26 220.16 229.33 29.41 o 12 0 -26 535.98 579.86 42.47 o -7 1 -26 40.09 58.79 17.78 o -5 1 -26 8.50 17.00 15.45 o -3 1 -26 47.58 48.80 15.62 o -1 1 -26 182.63 224.15 22.96 o 1 1 -26 152.31 189.69 18.50 o 3 1 -26 49.26 76.67 15.99 o 5 1 -26 38.56 20.44 14.68 o 7 1 -26 9.61 3.51 19.27 o 9 1 -26 5.58 -26.50 26.50 o 11 1 -26 51.06 48.19 16.71 o 13 1 -26 79.53 74.60 18.80 o -6 2 -26 237.99 204.54 30.04 o -4 2 -26 253.39 260.27 21.17 o -2 2 -26 328.34 295.25 22.24 o 0 2 -26 224.86 256.63 21.16 o 2 2 -26 1286.17 1290.10 97.98 o 4 2 -26 665.02 679.21 43.10 o 6 2 -26 895.38 876.94 34.09 o 8 2 -26 904.50 877.91 36.19 o 10 2 -26 805.29 815.09 33.52 o 12 2 -26 147.61 102.71 19.06 o -3 3 -26 75.65 77.59 17.01 o -1 3 -26 196.89 220.27 20.73 o 1 3 -26 62.47 53.02 27.68 o 3 3 -26 76.92 71.31 26.42 o 5 3 -26 160.05 144.27 18.05 o 7 3 -26 129.90 157.20 18.96 o 9 3 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-2 4 -25 81.81 92.00 24.22 o 0 4 -25 322.12 346.37 31.30 o 2 4 -25 83.35 100.50 24.69 o 4 4 -25 160.12 113.56 30.35 o 6 4 -25 9.56 -19.03 19.03 o 8 4 -25 78.04 92.32 25.32 o -8 0 -24 676.57 734.27 45.93 o -6 0 -24 1465.27 1602.50 69.44 o -4 0 -24 83.29 88.86 23.44 o -2 0 -24 1543.66 1565.76 66.90 o 0 0 -24 1287.04 1063.01 52.10 o 2 0 -24 10753.36 10000.27 305.00 o 4 0 -24 2280.50 1857.13 74.46 o 6 0 -24 2813.20 2607.28 96.14 o 8 0 -24 285.37 284.23 28.93 o 10 0 -24 1043.15 1193.53 57.12 o 12 0 -24 40.13 28.62 23.44 o 14 0 -24 1712.86 2004.99 83.02 o -9 1 -24 96.42 45.69 17.73 o -7 1 -24 30.67 60.24 16.51 o -5 1 -24 234.12 232.49 19.73 o -3 1 -24 3.81 23.28 14.40 o -1 1 -24 461.66 509.26 25.62 o 1 1 -24 10.14 61.78 14.66 o 3 1 -24 109.96 137.70 17.51 o 5 1 -24 100.16 72.87 15.61 o 7 1 -24 88.17 76.29 15.30 o 9 1 -24 121.93 87.11 16.06 o 11 1 -24 65.83 42.27 15.95 o 13 1 -24 183.29 146.25 54.65 o 15 1 -24 35.38 4.13 25.55 o -8 2 -24 481.97 489.35 43.89 o -6 2 -24 162.03 174.46 41.99 o -4 2 -24 985.34 1015.11 38.16 o -2 2 -24 425.41 432.52 60.24 o 0 2 -24 1628.99 1606.25 52.12 o 2 2 -24 2028.45 1841.67 52.12 o 4 2 -24 2584.64 2537.86 104.79 o 6 2 -24 877.69 829.25 32.05 o 8 2 -24 2049.07 2210.50 60.32 o 10 2 -24 484.39 513.69 26.36 o 12 2 -24 465.77 509.76 27.47 o 14 2 -24 337.12 389.20 76.05 o -7 3 -24 175.75 201.20 20.68 o -5 3 -24 15.16 0.60 14.87 o -3 3 -24 297.11 284.54 21.02 o -1 3 -24 11.53 57.24 15.95 o 1 3 -24 369.78 336.84 44.52 o 3 3 -24 30.90 40.28 14.22 o 5 3 -24 313.18 310.37 21.07 o 7 3 -24 306.17 280.38 61.11 o 9 3 -24 96.14 76.82 16.88 o 11 3 -24 86.18 51.44 26.97 o -4 4 -24 1156.61 1178.26 56.97 o -2 4 -24 446.31 542.56 37.13 o 0 4 -24 44.15 48.60 21.86 o 2 4 -24 87.66 55.33 20.28 o 4 4 -24 62.30 63.01 26.03 o 6 4 -24 26.14 18.47 15.26 o 8 4 -24 262.46 195.20 28.62 o 10 4 -24 113.80 115.28 27.05 o -9 1 -23 187.42 182.57 20.79 o -5 1 -23 1252.15 1269.91 58.72 o -3 1 -23 990.96 1050.76 36.71 o -1 1 -23 1229.77 1231.57 39.96 o 1 1 -23 1545.71 1569.46 65.56 o 3 1 -23 1220.25 1190.32 54.47 o 5 1 -23 2199.90 2104.92 106.72 o 7 1 -23 611.14 607.31 27.03 o 9 1 -23 469.97 452.54 24.47 o 13 1 -23 157.87 143.09 18.61 o 15 1 -23 503.95 549.81 40.27 o -8 2 -23 1.03 -0.21 21.31 o -6 2 -23 371.42 327.52 48.06 o -4 2 -23 118.77 122.57 16.95 o -2 2 -23 249.37 246.26 19.66 o 0 2 -23 520.79 437.90 23.64 o 2 2 -23 1504.12 1247.71 90.29 o 4 2 -23 3069.68 2684.93 132.54 o 6 2 -23 259.23 206.99 18.52 o 8 2 -23 120.93 106.67 16.68 o 10 2 -23 805.51 787.86 45.17 o 12 2 -23 91.62 120.76 18.99 o 14 2 -23 6.33 -2.67 31.22 o -7 3 -23 263.10 301.76 22.85 o -5 3 -23 442.37 453.20 24.79 o -3 3 -23 349.54 393.93 23.24 o -1 3 -23 1506.32 1423.66 44.31 o 1 3 -23 232.55 225.56 28.54 o 3 3 -23 653.34 585.79 44.45 o 5 3 -23 461.77 495.16 24.47 o 7 3 -23 787.74 799.08 60.49 o 9 3 -23 152.26 142.38 17.46 o 11 3 -23 1243.77 1248.39 87.19 o 13 3 -23 297.02 300.13 40.11 o -6 4 -23 71.13 90.27 26.26 o -4 4 -23 122.76 212.01 27.69 o -2 4 -23 117.23 115.91 24.69 o 0 4 -23 59.80 40.10 20.91 o 2 4 -23 56.27 53.68 46.08 o 4 4 -23 239.80 229.55 24.06 o 6 4 -23 72.02 99.44 16.94 o 8 4 -23 125.87 111.50 25.48 o 10 4 -23 6.84 -8.16 21.15 o -10 0 -22 1172.09 1142.28 57.92 o -8 0 -22 936.68 1034.35 53.98 o -6 0 -22 8318.19 9250.48 285.48 o -4 0 -22 2866.06 2877.18 103.68 o -2 0 -22 4228.04 4007.38 134.75 o 2 0 -22 2122.26 2325.59 86.16 o 4 0 -22 2659.86 2202.04 83.10 o 6 0 -22 1087.12 1143.95 53.36 o 8 0 -22 658.26 593.64 38.07 o 10 0 -22 8482.55 9203.90 282.97 o 12 0 -22 641.47 637.04 41.07 o 14 0 -22 2872.90 3479.98 123.28 o 16 0 -22 48.65 64.00 23.75 o -11 1 -22 87.98 99.45 18.80 o -9 1 -22 15.44 19.20 21.47 o -7 1 -22 162.69 211.40 21.15 o -5 1 -22 60.33 47.82 14.62 o -3 1 -22 128.55 160.73 29.88 o -1 1 -22 491.24 489.59 24.41 o 1 1 -22 185.43 347.33 53.72 o 3 1 -22 52.90 55.52 14.40 o 5 1 -22 636.62 640.95 31.16 o 7 1 -22 100.50 97.78 15.73 o 9 1 -22 217.17 213.20 19.76 o 11 1 -22 211.88 170.91 18.69 o 13 1 -22 164.60 169.16 19.02 o 15 1 -22 25.91 18.10 16.22 o -10 2 -22 454.73 477.19 27.68 o -8 2 -22 135.36 133.86 18.34 o -6 2 -22 1285.92 1426.53 44.96 o -4 2 -22 923.36 977.26 35.16 o -2 2 -22 1960.52 1938.42 54.15 o 0 2 -22 535.16 518.87 28.40 o 2 2 -22 3613.69 3503.27 84.55 o 4 2 -22 398.50 394.95 22.41 o 6 2 -22 2022.84 2122.87 96.15 o 8 2 -22 1099.70 1178.03 38.77 o 10 2 -22 2003.32 2113.79 58.38 o 12 2 -22 169.33 145.70 18.19 o 14 2 -22 1104.14 1223.02 41.89 o 16 2 -22 26.98 21.14 29.72 o -9 3 -22 149.39 117.77 24.21 o -7 3 -22 50.95 58.97 16.45 o -5 3 -22 525.19 483.25 25.52 o -3 3 -22 121.85 108.21 15.90 o -1 3 -22 155.80 138.78 16.96 o 1 3 -22 88.58 75.49 28.31 o 3 3 -22 386.48 339.59 20.91 o 5 3 -22 137.16 109.85 18.96 o 7 3 -22 406.81 378.32 31.93 o 9 3 -22 312.61 304.71 18.22 o 11 3 -22 931.15 1027.08 51.45 o 13 3 -22 65.05 49.10 16.73 o -6 4 -22 47.72 64.48 23.75 o -4 4 -22 85.63 115.44 24.53 o -2 4 -22 493.52 452.90 33.50 o 0 4 -22 469.66 503.72 34.60 o 2 4 -22 1746.32 1700.54 105.80 o 4 4 -22 1019.84 1006.18 35.17 o 6 4 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0 -20 55.10 69.04 24.21 o -8 0 -20 7264.10 7793.63 244.27 o -6 0 -20 325.50 290.54 28.93 o -4 0 -20 11569.03 11896.14 357.80 o -2 0 -20 524.29 477.34 33.50 o 0 0 -20 6655.68 6668.66 208.10 o 2 0 -20 31.89 7.70 17.61 o 4 0 -20 2707.29 2695.17 96.03 o 6 0 -20 632.60 508.55 33.67 o 8 0 -20 6609.50 6331.20 199.37 o 10 0 -20 419.26 419.40 33.19 o 12 0 -20 3183.68 3308.00 115.81 o 14 0 -20 338.08 266.94 29.09 o 16 0 -20 1259.75 1335.79 63.12 o 18 0 -20 181.50 199.43 31.93 o -13 1 -20 100.39 111.92 35.39 o -11 1 -20 139.36 147.42 19.27 o -9 1 -20 103.51 142.85 19.27 o -7 1 -20 352.67 358.12 22.64 o -5 1 -20 277.20 276.53 28.00 o -3 1 -20 935.07 924.32 56.82 o -1 1 -20 618.00 724.14 28.48 o 1 1 -20 868.08 824.31 61.46 o 3 1 -20 1353.01 1371.58 41.18 o 5 1 -20 481.25 444.96 41.60 o 7 1 -20 771.69 745.18 57.21 o 9 1 -20 189.12 142.48 17.12 o 11 1 -20 861.57 897.79 33.71 o 13 1 -20 160.92 183.65 18.80 o 15 1 -20 195.99 205.72 20.64 o 17 1 -20 129.12 136.09 19.86 o -12 2 -20 252.98 279.43 22.46 o 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