#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/57/2225738.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_2225738_Fobs loop_ _publ_author_name 'Zhao, Qi-Hua' 'Zhao, Lei' 'Wang, Kun-Miao' 'Zhou, Hong' _publ_section_title ; catena-Poly[[[bis(\m-4-hydroxybenzoato)bis[(4-hydroxybenzoato)manganese(II)]]-di-\m-4,4'-bipyridine] 4,4'-bipyridine disolvate tetrahydrate] ; _journal_coeditor_code TK2614 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m358 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.957 _cell_angle_gamma 90.000 _cell_length_a 18.1031 _cell_length_b 11.6448 _cell_length_c 31.7709 _exptl_crystal_F_000 2808.00 _reflns_d_resolution_high 0.7511 _[local]_cod_data_source_file tk2614Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 625.31 _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' '-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 2 0 0 869.85 868.76 31.70 o 4 0 0 17156.67 17861.24 261.80 o 6 0 0 814.66 839.30 55.48 o 8 0 0 917.72 936.98 67.59 o 10 0 0 213.85 138.67 46.38 o 12 0 0 16879.59 16233.96 326.47 o 14 0 0 6234.04 5690.76 414.51 o 16 0 0 10016.46 8833.97 559.73 o 18 0 0 3810.97 3440.10 416.02 o 20 0 0 1345.93 566.92 274.57 o 22 0 0 70.85 97.20 235.24 o 1 1 0 5838.57 6276.17 88.43 o 3 1 0 8462.63 8742.27 108.87 o 5 1 0 13024.33 13480.45 158.78 o 7 1 0 20181.77 20043.79 228.70 o 9 1 0 1729.37 2090.44 73.69 o 11 1 0 2.99 22.96 33.31 o 13 1 0 416.62 575.29 76.20 o 15 1 0 115.35 115.75 110.47 o 17 1 0 245.56 471.29 153.37 o 19 1 0 616.90 818.41 244.88 o 21 1 0 12.15 -137.50 137.50 o 0 2 0 1546.95 1367.57 99.09 o 2 2 0 29328.60 28998.23 303.23 o 4 2 0 21227.34 20020.68 238.31 o 6 2 0 16815.18 16298.04 195.44 o 8 2 0 12566.19 12847.94 178.01 o 10 2 0 197.11 138.58 51.73 o 12 2 0 158.19 129.63 41.50 o 14 2 0 2.28 55.05 96.06 o 16 2 0 19.06 68.05 114.40 o 18 2 0 32.51 -63.99 180.78 o 20 2 0 28.64 128.59 150.16 o 22 2 0 103.56 -20.67 149.33 o 1 3 0 124621.83 120811.11 1273.13 o 3 3 0 16569.04 17271.15 216.14 o 5 3 0 919.07 739.16 47.89 o 7 3 0 10374.25 9469.60 147.81 o 9 3 0 144.36 208.88 38.77 o 11 3 0 145.14 287.61 44.01 o 13 3 0 1321.83 1360.33 138.55 o 15 3 0 345.46 525.23 127.10 o 17 3 0 1999.02 2060.57 283.46 o 19 3 0 587.97 856.53 205.98 o 21 3 0 12.76 225.79 176.15 o 0 4 0 104478.16 103100.81 1589.56 o 2 4 0 234.44 139.69 39.30 o 4 4 0 9155.86 9553.54 208.42 o 6 4 0 10640.44 9944.37 173.73 o 8 4 0 28816.80 31333.30 354.88 o 10 4 0 2936.09 3126.60 98.46 o 12 4 0 298.83 315.88 60.73 o 14 4 0 299.72 390.01 112.70 o 16 4 0 631.67 630.42 164.73 o 18 4 0 769.36 974.87 203.93 o 20 4 0 151.34 345.76 270.03 o 22 4 0 5.13 1.13 236.00 o 1 5 0 19286.08 20510.52 368.69 o 3 5 0 819.68 687.74 64.28 o 5 5 0 1.06 36.69 39.15 o 7 5 0 476.89 567.83 59.33 o 9 5 0 170.69 215.06 44.87 o 11 5 0 1642.35 1746.76 100.52 o 13 5 0 22.22 1.79 64.70 o 15 5 0 254.26 204.42 104.07 o 17 5 0 199.78 130.43 144.90 o 19 5 0 54.97 91.26 160.62 o 21 5 0 12.01 -187.21 231.84 o 0 6 0 21763.87 19592.65 893.12 o 2 6 0 231.04 485.42 88.98 o 4 6 0 20.94 33.87 43.92 o 6 6 0 10967.27 10406.22 280.44 o 8 6 0 8572.33 8633.24 193.27 o 10 6 0 1248.74 1486.76 85.81 o 12 6 0 3290.72 3222.31 139.52 o 14 6 0 1334.73 1282.89 147.62 o 16 6 0 50.14 -88.07 113.11 o 18 6 0 977.50 1455.31 358.53 o 20 6 0 106.02 145.23 266.63 o 1 7 0 11828.35 11406.59 251.29 o 3 7 0 478.58 499.00 72.11 o 5 7 0 347.72 324.23 67.56 o 7 7 0 12863.05 13079.74 278.36 o 9 7 0 39.07 -18.27 52.58 o 11 7 0 7729.48 8067.98 232.40 o 13 7 0 1639.83 1775.96 160.07 o 15 7 0 98.47 -106.61 147.69 o 17 7 0 570.56 772.90 195.75 o 19 7 0 385.21 594.15 297.26 o 0 8 0 0.31 -8.37 84.82 o 2 8 0 594.38 669.90 86.83 o 4 8 0 8.21 30.02 53.88 o 6 8 0 108.49 90.73 54.10 o 8 8 0 1269.93 1134.37 108.14 o 10 8 0 11.59 -15.89 63.87 o 12 8 0 67.45 28.75 69.04 o 14 8 0 189.63 462.99 162.31 o 16 8 0 43.80 -3.29 141.19 o 18 8 0 0.91 -124.05 215.57 o 1 9 0 8105.63 8298.27 240.17 o 3 9 0 3806.41 3655.97 206.98 o 5 9 0 2383.24 2304.25 142.83 o 7 9 0 9043.64 9198.78 304.20 o 9 9 0 3.48 28.04 80.35 o 11 9 0 2472.31 2561.69 189.32 o 13 9 0 1659.00 1726.98 175.45 o 15 9 0 34.35 72.35 155.79 o 17 9 0 386.95 561.33 194.39 o 0 10 0 6994.63 8100.86 288.65 o 2 10 0 791.11 716.89 103.18 o 4 10 0 238.28 169.41 112.45 o 6 10 0 3351.23 3852.59 222.65 o 8 10 0 3345.79 3301.19 345.63 o 10 10 0 1401.43 1707.59 171.90 o 12 10 0 2888.45 3319.48 223.54 o 14 10 0 587.39 293.10 266.25 o 16 10 0 83.67 43.49 253.77 o 1 11 0 0.05 101.20 72.58 o 3 11 0 289.42 316.35 88.05 o 5 11 0 0.67 -6.12 78.72 o 7 11 0 0.06 2.63 83.97 o 9 11 0 125.38 201.25 99.50 o 11 11 0 5.62 32.84 86.67 o 13 11 0 94.29 14.37 222.00 o 15 11 0 55.50 178.51 256.04 o 0 12 0 3715.15 4044.74 307.72 o 2 12 0 164.67 222.89 78.78 o 4 12 0 1149.71 1238.31 142.64 o 6 12 0 1004.19 800.84 142.77 o 8 12 0 64.12 190.69 109.35 o 10 12 0 13.72 -59.46 102.88 o 12 12 0 307.32 233.86 337.54 o 1 13 0 1854.75 2015.68 178.52 o 3 13 0 89.57 113.16 95.19 o 5 13 0 55.61 48.64 97.96 o 7 13 0 317.80 357.06 126.68 o 9 13 0 230.43 278.62 129.45 o 11 13 0 72.47 161.66 162.99 o 0 14 0 121.69 167.09 149.39 o 2 14 0 4.72 -91.62 91.62 o 4 14 0 46.29 50.78 126.24 o 6 14 0 0.40 97.14 103.93 o 8 14 0 218.53 102.96 139.37 o 10 14 0 3.16 -42.36 181.16 o 1 15 0 744.72 731.74 205.79 o -21 1 1 36.59 -81.22 144.48 o -19 1 1 621.28 446.40 321.47 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750.22 o 2 2 1 1549.05 1388.47 48.26 o 4 2 1 10238.07 9631.32 156.51 o 6 2 1 22213.74 22546.87 249.67 o 8 2 1 33565.73 36248.23 379.62 o 10 2 1 5992.15 6829.29 187.37 o 12 2 1 5300.89 5385.70 144.98 o 14 2 1 1102.89 1097.04 122.69 o 16 2 1 756.60 480.53 231.08 o 18 2 1 296.73 213.54 141.30 o 20 2 1 295.39 73.65 150.35 o 22 2 1 48.18 -56.09 147.37 o -21 3 1 66.70 84.95 172.10 o -19 3 1 439.64 440.77 195.53 o -17 3 1 92.48 130.30 127.20 o -15 3 1 23.52 -24.69 75.42 o -13 3 1 166.64 86.32 90.59 o -11 3 1 2284.35 2490.45 88.79 o -9 3 1 1757.15 1777.72 71.38 o -7 3 1 2474.80 2513.71 74.70 o -5 3 1 4497.23 4578.79 109.97 o -3 3 1 37948.83 37934.50 450.49 o -1 3 1 113504.06 112046.48 1376.01 o 1 3 1 47147.33 45610.13 531.36 o 3 3 1 4781.73 4482.64 142.19 o 5 3 1 11683.80 11033.28 172.43 o 7 3 1 964.04 1052.54 54.34 o 9 3 1 395.81 373.33 51.47 o 11 3 1 527.84 680.83 66.77 o 13 3 1 343.07 403.21 65.99 o 15 3 1 1659.20 1563.46 295.75 o 17 3 1 796.49 988.81 199.21 o 19 3 1 102.59 16.42 152.78 o 21 3 1 87.18 49.06 174.90 o -22 4 1 103.86 -141.07 281.76 o -20 4 1 14.25 133.33 164.82 o -18 4 1 1702.32 1694.21 237.79 o -16 4 1 1399.32 1426.31 159.02 o -14 4 1 17.90 175.54 87.40 o -12 4 1 780.31 764.40 76.67 o -10 4 1 4063.06 4062.60 109.79 o -8 4 1 6.39 74.60 31.33 o -6 4 1 23679.71 24260.32 346.64 o -4 4 1 30988.64 31331.18 428.19 o -2 4 1 2217.27 2258.15 162.78 o 0 4 1 110454.88 108400.52 1177.32 o 2 4 1 6767.62 6865.35 147.89 o 4 4 1 15584.05 14745.97 190.70 o 6 4 1 125.52 117.55 36.85 o 8 4 1 6160.38 6083.56 125.96 o 10 4 1 532.18 636.37 56.61 o 12 4 1 3754.26 4173.35 140.97 o 14 4 1 2335.20 2432.82 207.91 o 16 4 1 25.79 110.20 125.55 o 18 4 1 640.37 663.32 198.48 o 20 4 1 198.47 256.65 181.51 o 22 4 1 10.06 20.42 248.10 o -21 5 1 0.74 -4.92 239.78 o -19 5 1 1049.30 919.01 219.04 o -17 5 1 2685.80 2469.89 260.63 o -15 5 1 74.16 19.94 89.72 o -13 5 1 3424.38 3080.19 186.86 o -11 5 1 10067.95 10183.45 188.86 o -9 5 1 2194.24 2246.92 88.77 o -7 5 1 18171.19 18791.22 276.19 o -5 5 1 3655.39 3521.55 114.27 o -3 5 1 7997.58 7925.95 177.09 o -1 5 1 63550.19 65969.17 779.58 o 1 5 1 132104.08 137083.27 1333.92 o 3 5 1 281.29 284.26 56.59 o 5 5 1 33379.70 30900.29 383.40 o 7 5 1 13197.84 12972.84 222.94 o 9 5 1 11958.64 12977.78 208.08 o 11 5 1 2825.73 2848.08 122.62 o 13 5 1 2580.93 2830.65 149.78 o 15 5 1 531.51 433.51 116.75 o 17 5 1 2312.08 2693.32 281.19 o 19 5 1 2136.32 1941.75 612.68 o 21 5 1 51.05 -225.03 225.41 o -20 6 1 63.37 -93.04 217.46 o -18 6 1 1.33 56.35 221.62 o -16 6 1 706.61 751.44 285.73 o -14 6 1 4.36 -110.95 110.95 o -12 6 1 123.14 63.41 57.71 o -10 6 1 0.44 -28.17 41.73 o -8 6 1 1000.76 1024.15 76.52 o -6 6 1 2627.67 2738.99 115.63 o -4 6 1 1937.76 1941.98 117.86 o -2 6 1 960.90 1219.57 131.01 o 0 6 1 14599.29 14137.74 268.02 o 2 6 1 3086.11 2939.59 121.38 o 4 6 1 6894.15 7427.96 159.73 o 6 6 1 4234.86 4106.85 210.20 o 8 6 1 3518.91 3577.52 124.07 o 10 6 1 894.86 996.39 86.91 o 12 6 1 1236.42 1467.37 106.27 o 14 6 1 291.80 401.60 115.07 o 16 6 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