#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013950.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_2013950_Fobs loop_ _publ_author_name 'Ma, Cheng-Bing' 'Hu, Ming-Qiang' 'Zhang, Chun-Xia' 'Chen, Feng' 'Chen, Chang-Neng' 'Liu, Qiu-Tian' _publ_section_title ; catena-Poly[[aqua(2,2'-bipyridine-\k^2^N,N')manganese(II)]-\m-terephthalato-\k^3^O,O':O''] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m288 _journal_page_last m290 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.726 _cell_angle_gamma 90.000 _cell_length_a 9.8637 _cell_length_b 16.3316 _cell_length_c 11.3110 _exptl_crystal_F_000 804.00 _reflns_d_resolution_high 0.8397 _[local]_cod_data_source_file fa1056Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.34 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 25765.71 25440.29 451.72 o 4 0 0 539.21 599.02 19.91 o 6 0 0 63.32 45.91 10.10 o 8 0 0 1379.45 1413.89 34.48 o 10 0 0 502.29 549.43 34.41 o 1 1 0 5985.73 5948.98 86.77 o 2 1 0 372.35 371.36 6.71 o 3 1 0 439.01 398.43 7.13 o 4 1 0 2871.93 3122.02 41.98 o 5 1 0 1918.22 2077.29 29.56 o 6 1 0 0.52 3.01 4.64 o 7 1 0 424.67 456.80 11.48 o 8 1 0 4.71 -3.78 10.27 o 9 1 0 295.13 277.37 38.11 o 10 1 0 19.38 -12.23 12.23 o 0 2 0 14504.75 13873.79 348.94 o 1 2 0 4293.41 4735.08 85.16 o 2 2 0 9529.79 9744.24 142.48 o 3 2 0 522.24 505.74 8.67 o 4 2 0 3417.41 3766.07 44.48 o 5 2 0 1.34 -4.09 4.09 o 6 2 0 640.41 686.68 17.49 o 7 2 0 198.40 200.58 11.86 o 8 2 0 419.41 479.30 20.60 o 9 2 0 252.47 261.25 14.13 o 10 2 0 491.50 490.28 31.85 o 1 3 0 1520.99 1649.80 31.23 o 2 3 0 569.56 552.53 12.11 o 3 3 0 2.16 12.05 4.88 o 4 3 0 3785.13 3792.93 50.32 o 5 3 0 719.76 738.73 13.20 o 6 3 0 1371.88 1499.98 29.72 o 7 3 0 1.64 -2.58 8.26 o 8 3 0 1.00 7.40 7.29 o 9 3 0 41.25 14.79 14.79 o 10 3 0 92.34 77.07 23.04 o 0 4 0 114.07 67.12 5.69 o 1 4 0 1212.98 1271.66 51.76 o 2 4 0 9.96 4.89 2.52 o 3 4 0 264.98 231.60 11.23 o 4 4 0 2062.70 2391.48 33.05 o 5 4 0 210.14 224.68 6.95 o 6 4 0 219.63 192.30 7.53 o 7 4 0 309.84 330.77 13.08 o 8 4 0 117.34 114.07 9.91 o 9 4 0 347.11 347.80 24.46 o 1 5 0 192.25 203.89 26.31 o 2 5 0 1163.63 1156.80 26.16 o 3 5 0 425.46 532.30 22.18 o 4 5 0 2157.41 2129.00 34.29 o 5 5 0 472.60 521.09 17.72 o 6 5 0 2096.28 2246.30 37.50 o 7 5 0 26.17 16.26 15.78 o 8 5 0 149.85 163.24 20.19 o 9 5 0 14.64 -12.23 12.23 o 10 5 0 50.91 20.48 18.20 o 0 6 0 0.99 1.42 4.83 o 1 6 0 351.58 420.52 36.97 o 2 6 0 8.50 11.09 5.69 o 3 6 0 103.77 78.41 6.22 o 4 6 0 668.02 756.12 18.16 o 5 6 0 0.89 -4.09 4.09 o 6 6 0 114.95 108.21 35.26 o 7 6 0 233.09 241.92 13.28 o 8 6 0 26.53 17.63 15.07 o 9 6 0 197.10 167.50 20.19 o 10 6 0 3.24 -15.36 15.36 o 1 7 0 1.34 7.99 4.85 o 2 7 0 3121.34 3275.78 124.28 o 3 7 0 1917.95 2235.96 44.69 o 4 7 0 2149.14 2043.79 41.39 o 5 7 0 402.57 414.81 21.56 o 6 7 0 1783.38 1794.65 39.55 o 7 7 0 28.64 19.91 11.94 o 8 7 0 744.55 691.91 34.41 o 9 7 0 30.09 38.96 16.78 o 10 7 0 0.09 -6.83 17.63 o 0 8 0 100.31 94.99 9.38 o 1 8 0 1171.72 1153.26 25.68 o 2 8 0 12.03 10.51 20.05 o 3 8 0 1309.57 1271.05 28.22 o 4 8 0 271.35 257.47 11.23 o 5 8 0 64.19 52.33 12.51 o 6 8 0 319.47 337.57 23.60 o 7 8 0 233.66 205.90 21.61 o 8 8 0 104.61 132.52 21.04 o 9 8 0 152.43 92.43 19.91 o 1 9 0 710.08 761.30 19.57 o 2 9 0 1768.27 1784.62 37.95 o 3 9 0 1837.55 2037.22 42.54 o 4 9 0 2221.11 2306.43 47.53 o 5 9 0 809.83 842.07 35.55 o 6 9 0 3125.91 3566.77 105.79 o 7 9 0 826.10 756.18 35.83 o 8 9 0 323.45 325.05 28.15 o 9 9 0 28.80 32.42 20.76 o 0 10 0 880.06 857.42 31.00 o 1 10 0 5112.73 5519.42 104.66 o 2 10 0 4230.17 4624.86 88.98 o 3 10 0 730.77 760.68 37.97 o 4 10 0 164.78 129.11 16.49 o 5 10 0 45.01 43.51 15.36 o 6 10 0 768.13 778.93 35.55 o 7 10 0 5.85 29.29 15.36 o 8 10 0 16.89 26.73 17.35 o 9 10 0 27.68 9.95 17.63 o 1 11 0 693.15 699.73 22.18 o 2 11 0 771.48 818.47 22.31 o 3 11 0 1816.41 2014.48 44.22 o 4 11 0 334.99 346.95 23.89 o 5 11 0 1752.78 1968.52 66.55 o 6 11 0 50.94 83.61 17.63 o 7 11 0 512.26 514.74 32.14 o 8 11 0 158.66 139.63 23.32 o 0 12 0 4490.14 5033.92 138.21 o 1 12 0 38.30 53.26 9.44 o 2 12 0 1226.63 1293.08 54.18 o 3 12 0 222.09 235.78 12.91 o 4 12 0 232.50 197.65 22.47 o 5 12 0 394.29 370.84 26.73 o 6 12 0 6.18 20.76 16.21 o 7 12 0 293.31 298.04 28.72 o 8 12 0 409.91 415.49 32.70 o 1 13 0 82.33 89.61 13.08 o 2 13 0 30.57 19.14 8.91 o 3 13 0 492.19 484.03 28.72 o 4 13 0 3.22 -12.23 12.23 o 5 13 0 186.78 174.61 22.47 o 6 13 0 77.68 93.28 20.19 o 7 13 0 83.54 100.67 22.47 o 8 13 0 150.33 172.05 26.45 o 0 14 0 905.02 946.15 38.68 o 1 14 0 408.38 418.65 23.89 o 2 14 0 632.84 662.72 22.66 o 3 14 0 14.53 23.32 14.79 o 4 14 0 31.15 1.42 15.93 o 5 14 0 1.49 34.70 18.49 o 6 14 0 56.97 75.08 20.19 o 7 14 0 77.57 43.23 21.61 o 1 15 0 6.17 19.71 13.65 o 2 15 0 411.51 463.83 28.44 o 3 15 0 1.22 -11.38 11.38 o 4 15 0 12.32 20.19 17.63 o 5 15 0 83.56 104.09 22.47 o 6 15 0 83.44 40.67 21.33 o 0 16 0 144.49 149.87 21.33 o 1 16 0 357.97 402.88 23.04 o 2 16 0 3.62 21.04 18.49 o 3 16 0 0.58 -12.51 12.51 o 4 16 0 0.43 -16.21 16.21 o 5 16 0 46.04 28.44 19.05 o 6 16 0 4.44 -11.38 22.18 o 1 17 0 0.07 -11.94 15.07 o 2 17 0 308.90 342.40 30.43 o 3 17 0 0.48 47.78 24.46 o 4 17 0 203.80 236.04 28.44 o 5 17 0 15.94 54.03 24.17 o 0 18 0 203.41 182.29 25.03 o 1 18 0 316.38 336.71 32.14 o 2 18 0 2.46 -5.12 17.92 o 3 18 0 188.21 235.47 30.14 o 4 18 0 0.24 13.08 21.04 o 1 19 0 10.18 34.70 22.47 o 2 19 0 4.43 6.26 21.04 o -11 0 1 187.28 224.10 28.15 o -9 0 1 963.14 1131.29 44.36 o -7 0 1 53.85 48.94 8.11 o -5 0 1 104.27 78.74 7.96 o -3 0 1 194.68 206.50 6.40 o -1 0 1 9550.60 8863.75 222.67 o 1 0 1 6589.33 6861.68 174.04 o 3 0 1 3109.96 2999.70 56.18 o 5 0 1 1308.71 1361.66 58.16 o 7 0 1 222.79 260.49 13.05 o 9 0 1 2.71 -12.51 12.51 o -11 1 1 0.71 51.47 21.33 o -10 1 1 48.78 102.53 39.39 o -9 1 1 16.42 10.52 32.85 o -8 1 1 995.72 996.84 22.15 o -7 1 1 27.95 23.81 5.95 o -6 1 1 2281.20 2418.84 34.36 o -5 1 1 1708.06 1908.31 27.22 o -4 1 1 5436.78 5843.40 75.57 o -3 1 1 139.57 158.87 5.88 o -2 1 1 1656.14 1745.44 34.62 o -1 1 1 420.93 379.79 8.61 o 0 1 1 3748.37 3915.88 70.38 o 1 1 1 19790.19 19566.49 283.67 o 2 1 1 1190.78 1160.01 20.71 o 3 1 1 34.28 39.12 3.12 o 4 1 1 7080.24 7993.29 103.04 o 5 1 1 1849.22 2203.35 31.52 o 6 1 1 3283.78 3664.74 50.66 o 7 1 1 46.23 25.82 6.38 o 8 1 1 3604.15 4069.35 57.94 o 9 1 1 277.71 247.42 24.46 o -11 2 1 60.26 20.76 21.33 o -10 2 1 16.56 39.31 13.05 o -9 2 1 2283.52 2409.48 53.95 o -8 2 1 169.53 172.38 13.06 o -7 2 1 443.36 454.02 11.14 o -6 2 1 248.92 270.79 9.44 o -5 2 1 2037.36 2252.29 31.53 o -4 2 1 83.67 74.71 5.85 o -3 2 1 131.68 103.09 3.74 o -2 2 1 1928.39 1865.85 29.83 o -1 2 1 4117.85 4229.08 62.16 o 0 2 1 20.58 24.58 1.90 o 1 2 1 396.01 385.39 7.79 o 2 2 1 2006.45 1887.02 29.17 o 3 2 1 2761.15 2912.37 46.78 o 4 2 1 665.27 610.43 11.00 o 5 2 1 698.42 669.46 12.72 o 6 2 1 62.21 64.07 6.85 o 7 2 1 713.33 727.15 33.29 o 8 2 1 177.58 168.19 13.38 o 9 2 1 77.41 65.98 17.92 o -11 3 1 43.65 79.34 25.03 o -10 3 1 247.90 180.02 25.31 o -9 3 1 127.33 113.71 13.95 o -8 3 1 0.45 12.72 17.31 o -7 3 1 144.40 146.24 9.04 o -6 3 1 1.37 -8.28 9.94 o -5 3 1 1349.30 1336.83 20.26 o -4 3 1 5196.75 5205.13 70.89 o -3 3 1 1264.28 1203.08 19.66 o -2 3 1 9487.58 9261.51 135.46 o -1 3 1 15223.68 15941.16 231.72 o 0 3 1 17.98 17.25 2.59 o 1 3 1 1052.09 1111.41 22.08 o 2 3 1 2.88 6.31 2.05 o 3 3 1 5781.22 6414.37 95.37 o 4 3 1 615.46 584.02 12.40 o 5 3 1 465.02 447.13 11.98 o 6 3 1 186.57 170.85 13.42 o 7 3 1 1.92 1.45 6.22 o 8 3 1 149.06 188.83 19.62 o 9 3 1 112.98 107.21 21.04 o -10 4 1 138.09 187.70 24.17 o -9 4 1 559.68 544.86 18.09 o -8 4 1 117.63 127.13 16.89 o -7 4 1 1074.42 1106.69 23.02 o -6 4 1 1191.47 1235.08 34.89 o -5 4 1 130.37 113.11 5.21 o -4 4 1 1102.14 1119.81 21.54 o -3 4 1 1150.15 1236.11 20.49 o -2 4 1 1408.93 1405.30 23.29 o -1 4 1 4947.49 5176.68 171.77 o 0 4 1 2542.87 2478.57 46.54 o 1 4 1 460.13 467.66 11.35 o 2 4 1 2123.85 1973.34 72.09 o 3 4 1 1850.52 1993.92 41.24 o 4 4 1 809.04 727.46 14.19 o 5 4 1 93.53 87.11 6.34 o 6 4 1 53.46 48.14 6.07 o 7 4 1 353.80 375.99 17.62 o 8 4 1 0.19 -8.82 11.94 o 9 4 1 0.08 2.56 14.50 o -10 5 1 63.79 96.12 21.61 o -9 5 1 80.80 87.52 13.17 o -8 5 1 29.78 26.50 8.06 o -7 5 1 19.10 12.53 6.54 o -6 5 1 73.29 73.56 7.22 o -5 5 1 1086.05 999.52 16.31 o -4 5 1 278.13 261.09 7.25 o -3 5 1 2829.17 2879.50 44.69 o -2 5 1 254.30 316.10 20.48 o -1 5 1 986.89 1078.65 22.43 o 0 5 1 529.53 636.28 18.77 o 1 5 1 133.01 160.41 6.72 o 2 5 1 55.51 50.10 9.38 o 3 5 1 1488.34 1612.81 49.20 o 4 5 1 60.62 81.36 10.12 o 5 5 1 78.49 87.43 9.96 o 6 5 1 4.65 1.15 6.37 o 7 5 1 10.34 -9.10 9.10 o 8 5 1 52.86 76.22 17.92 o 9 5 1 128.97 155.56 20.48 o 10 5 1 18.29 34.70 22.47 o -10 6 1 233.61 302.02 27.59 o -9 6 1 22.23 1.42 14.50 o -8 6 1 1761.59 1899.84 36.33 o -7 6 1 283.81 264.63 14.44 o -6 6 1 1987.56 1990.59 35.15 o -5 6 1 230.76 232.94 7.90 o -4 6 1 2020.92 2191.87 43.03 o -3 6 1 383.22 417.99 15.64 o -2 6 1 218.57 209.40 16.64 o -1 6 1 0.00 2.22 6.11 o 0 6 1 3119.04 3219.07 61.29 o 1 6 1 292.40 295.58 9.54 o 2 6 1 2281.50 2334.59 45.69 o 3 6 1 501.29 492.56 18.20 o 4 6 1 2080.44 2016.17 33.13 o 5 6 1 139.08 156.87 9.68 o 6 6 1 278.92 281.63 12.91 o 7 6 1 20.64 9.95 11.66 o 8 6 1 21.49 22.47 13.93 o 9 6 1 2.13 39.53 16.49 o 10 6 1 120.76 40.10 21.04 o -10 7 1 6.06 11.38 18.77 o -9 7 1 0.12 -12.80 12.80 o -8 7 1 8.99 17.35 14.22 o -7 7 1 0.54 -0.04 24.60 o -6 7 1 637.94 605.51 19.43 o -5 7 1 359.29 314.82 20.48 o -4 7 1 146.80 149.24 8.82 o -3 7 1 5446.96 5734.39 106.24 o -2 7 1 335.71 393.30 21.90 o -1 7 1 641.02 570.28 16.35 o 0 7 1 3.38 5.08 4.41 o 1 7 1 13.68 12.05 4.55 o 2 7 1 512.34 569.88 25.31 o 3 7 1 303.39 319.79 36.69 o 4 7 1 13.14 0.09 5.10 o 5 7 1 67.36 61.30 6.30 o 6 7 1 73.97 90.43 15.64 o 7 7 1 5.03 22.47 13.37 o 8 7 1 15.42 16.21 13.65 o 9 7 1 62.11 43.80 18.20 o -10 8 1 49.52 29.01 21.33 o -9 8 1 150.07 158.12 24.17 o -8 8 1 424.08 393.31 25.88 o -7 8 1 1365.32 1493.18 83.75 o -6 8 1 2748.33 2833.95 58.76 o -5 8 1 39.69 68.54 12.51 o -4 8 1 107.13 119.53 17.92 o -3 8 1 847.19 928.49 21.70 o -2 8 1 1326.27 1458.41 38.25 o -1 8 1 299.40 322.69 11.20 o 0 8 1 4036.68 3972.73 75.69 o 1 8 1 253.53 254.47 17.77 o 2 8 1 6942.90 6906.46 127.78 o 3 8 1 280.77 288.80 21.19 o 4 8 1 2535.95 2629.47 53.13 o 5 8 1 379.10 408.36 22.61 o 6 8 1 233.62 195.66 19.62 o 7 8 1 52.35 37.54 15.64 o 8 8 1 16.12 19.05 15.64 o 9 8 1 103.68 117.74 23.04 o -9 9 1 78.20 47.21 20.76 o -8 9 1 13.06 6.26 13.37 o -7 9 1 757.15 652.67 32.70 o -6 9 1 281.95 292.92 23.60 o -5 9 1 204.73 216.70 20.19 o -4 9 1 1299.74 1425.48 31.90 o -3 9 1 307.31 285.24 25.17 o -2 9 1 1193.72 1136.20 34.41 o -1 9 1 1461.27 1549.23 33.67 o 0 9 1 438.67 505.58 15.42 o 1 9 1 271.02 335.64 12.74 o 2 9 1 103.63 108.82 8.36 o 3 9 1 63.07 65.09 7.51 o 4 9 1 0.79 7.53 6.20 o 5 9 1 194.01 170.35 18.77 o 6 9 1 436.23 413.50 26.73 o 7 9 1 1660.76 1654.28 58.87 o 8 9 1 107.95 83.61 19.62 o 9 9 1 285.98 276.42 27.30 o -9 10 1 242.17 228.93 28.44 o -8 10 1 17.19 20.19 16.49 o -7 10 1 174.25 174.04 21.04 o -6 10 1 6.44 1.14 12.51 o -5 10 1 564.97 579.86 31.28 o -4 10 1 223.53 222.39 21.61 o -3 10 1 59.18 60.69 7.78 o -2 10 1 31.61 20.94 6.15 o -1 10 1 1127.73 1212.72 58.01 o 0 10 1 2218.02 2477.33 50.66 o 1 10 1 846.15 820.60 22.12 o 2 10 1 2353.58 2407.40 49.85 o 3 10 1 2381.51 2431.96 77.78 o 4 10 1 1234.95 1221.72 29.14 o 5 10 1 331.18 321.64 23.32 o 6 10 1 209.20 211.58 23.60 o 7 10 1 166.53 138.50 24.17 o 8 10 1 38.17 13.08 17.63 o -9 11 1 33.90 19.05 21.04 o -8 11 1 86.96 50.91 18.49 o -7 11 1 31.88 13.08 14.79 o -6 11 1 283.68 315.95 25.88 o -5 11 1 466.64 384.21 27.59 o -4 11 1 703.87 810.79 37.82 o -3 11 1 502.28 550.67 30.57 o -2 11 1 2487.14 2736.14 116.60 o -1 11 1 89.93 98.39 9.80 o 0 11 1 624.78 660.53 22.61 o 1 11 1 118.06 99.52 9.85 o 2 11 1 476.73 509.12 41.66 o 3 11 1 252.12 244.27 13.11 o 4 11 1 0.54 -0.57 12.23 o 5 11 1 742.37 821.59 38.11 o 6 11 1 1292.44 1190.73 48.35 o 7 11 1 27.84 16.21 17.63 o 8 11 1 790.11 755.33 40.95 o -8 12 1 48.53 41.24 19.91 o -7 12 1 717.90 774.95 39.81 o -6 12 1 11.87 -13.08 13.08 o -5 12 1 6.88 18.49 15.93 o -4 12 1 21.14 50.91 17.06 o -3 12 1 162.99 167.79 19.62 o -2 12 1 270.66 302.88 25.17 o -1 12 1 14.50 -3.46 12.37 o 0 12 1 1.08 -5.62 5.62 o 1 12 1 713.93 729.95 23.75 o 2 12 1 31.86 25.59 8.79 o 3 12 1 1445.56 1534.13 36.49 o 4 12 1 499.25 503.08 29.29 o 5 12 1 237.55 240.02 25.03 o 6 12 1 4.96 -3.70 13.65 o 7 12 1 4.70 2.56 17.06 o 8 12 1 42.61 24.46 19.91 o -8 13 1 14.08 22.75 20.48 o -7 13 1 2.04 1.42 18.49 o -6 13 1 202.25 185.14 25.03 o -5 13 1 153.74 141.62 21.61 o -4 13 1 790.16 701.87 34.13 o -3 13 1 178.07 197.36 22.18 o -2 13 1 882.17 924.45 26.03 o -1 13 1 7.58 3.82 7.63 o 0 13 1 1977.11 2202.21 48.35 o 1 13 1 289.45 299.73 14.88 o 2 13 1 75.45 63.18 10.36 o 3 13 1 30.51 26.16 15.64 o 4 13 1 1337.68 1391.22 52.33 o 5 13 1 36.39 13.08 16.78 o 6 13 1 101.63 101.81 20.19 o 7 13 1 27.44 21.61 19.91 o -7 14 1 71.62 93.85 23.89 o -6 14 1 0.25 4.83 17.92 o -5 14 1 44.04 83.61 19.91 o -4 14 1 34.18 -4.27 15.36 o -3 14 1 80.51 39.25 15.93 o -2 14 1 87.97 80.77 17.06 o -1 14 1 61.22 85.15 11.84 o 0 14 1 130.81 149.45 12.29 o 1 14 1 251.34 273.66 15.54 o 2 14 1 239.32 251.12 14.88 o 3 14 1 276.07 220.12 23.04 o 4 14 1 0.57 2.56 15.64 o 5 14 1 15.47 65.69 21.90 o 6 14 1 1.54 -14.50 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