#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/01/2230164.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_2230164_Fobs loop_ _publ_author_name 'Zheng, Xiao-Yong' _publ_section_title ; catena-Poly[[diaquabis[2-(4-tolylsulfanyl)acetato-\kO]manganese(II)]-\m-4,4'-bipyridine-\k^2^N:N'] ; _journal_coeditor_code WM2465 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m524 _journal_volume 67 _journal_year 2011 _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 93.237 _cell_angle_gamma 90.000 _cell_length_a 21.7502 _cell_length_b 11.6180 _cell_length_c 11.0284 _exptl_crystal_F_000 1268.00 _reflns_d_resolution_high 0.7722 _[local]_cod_data_source_file wm2465Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 455.67 _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 4 0 0 1181.96 1132.75 11.01 o 6 0 0 207638.05 215606.22 1631.85 o 8 0 0 1179.77 1312.88 14.84 o 10 0 0 55.92 39.32 4.26 o 12 0 0 11079.77 13424.83 122.04 o 14 0 0 17853.04 20149.26 234.83 o 16 0 0 779.67 787.39 14.84 o 18 0 0 230.98 226.34 17.75 o 20 0 0 3279.63 3287.03 75.59 o 22 0 0 457.08 461.66 28.26 o 24 0 0 1.71 -2.63 9.86 o 26 0 0 1039.63 1118.98 49.74 o 3 1 0 13330.63 14760.28 82.93 o 5 1 0 16933.85 19016.56 106.52 o 7 1 0 242.02 186.00 6.87 o 9 1 0 81.66 53.04 2.15 o 11 1 0 1222.47 1071.04 10.41 o 13 1 0 11693.22 12277.36 80.55 o 15 1 0 2907.86 2920.81 33.33 o 17 1 0 2301.71 2306.26 26.18 o 19 1 0 394.47 398.18 10.96 o 21 1 0 176.06 193.36 13.94 o 23 1 0 895.91 879.42 51.27 o 25 1 0 60.13 77.41 12.16 o 27 1 0 108.92 108.42 12.00 o 0 2 0 9260.92 9253.12 68.02 o 2 2 0 2563.82 2729.61 22.61 o 4 2 0 148.97 144.54 4.06 o 6 2 0 1973.86 2009.91 17.34 o 8 2 0 686.02 787.52 6.45 o 10 2 0 5602.87 5453.27 38.26 o 12 2 0 3408.28 3536.90 24.32 o 14 2 0 2680.29 2813.27 27.37 o 16 2 0 4174.65 4199.90 38.99 o 18 2 0 1214.78 1269.87 39.82 o 20 2 0 88.79 78.86 6.41 o 22 2 0 354.46 347.61 20.01 o 24 2 0 597.38 606.72 30.21 o 26 2 0 94.83 69.63 9.94 o 1 3 0 1872.43 1686.08 13.02 o 3 3 0 19917.74 19376.26 108.93 o 5 3 0 853.71 768.61 8.82 o 7 3 0 6980.39 6654.14 39.49 o 9 3 0 520.01 423.02 5.26 o 11 3 0 5745.73 5423.02 28.82 o 13 3 0 273.04 295.33 10.56 o 15 3 0 42.53 27.30 3.53 o 17 3 0 1635.54 1532.09 19.20 o 19 3 0 48.86 49.37 4.99 o 21 3 0 205.46 180.87 8.05 o 23 3 0 155.92 166.22 15.31 o 25 3 0 168.40 179.81 12.66 o 27 3 0 23.87 23.00 8.64 o 0 4 0 45.25 48.63 3.11 o 2 4 0 3266.57 2922.51 19.23 o 4 4 0 3845.10 3693.65 22.41 o 6 4 0 960.20 1082.22 14.26 o 8 4 0 949.33 922.28 9.60 o 10 4 0 912.32 861.10 9.68 o 12 4 0 1.13 4.05 2.30 o 14 4 0 1697.19 1602.69 18.62 o 16 4 0 46.89 44.23 4.34 o 18 4 0 1.14 3.89 3.16 o 20 4 0 445.11 425.70 11.23 o 22 4 0 4.67 4.85 4.20 o 24 4 0 22.04 19.68 5.92 o 26 4 0 40.93 34.38 8.74 o 1 5 0 0.34 3.51 1.88 o 3 5 0 0.38 4.10 2.01 o 5 5 0 319.17 328.05 4.62 o 7 5 0 3069.06 2996.07 23.29 o 9 5 0 146.85 151.08 5.64 o 11 5 0 267.56 190.24 7.40 o 13 5 0 634.92 593.84 10.96 o 15 5 0 3.01 5.82 3.18 o 17 5 0 228.73 205.28 7.78 o 19 5 0 24.03 27.21 5.45 o 21 5 0 329.65 331.78 10.65 o 23 5 0 104.55 109.99 7.90 o 25 5 0 22.15 20.52 6.82 o 0 6 0 4315.75 4481.41 40.55 o 2 6 0 566.05 515.44 8.35 o 4 6 0 1483.61 1564.71 15.24 o 6 6 0 111.17 120.68 3.60 o 8 6 0 152.43 167.39 6.00 o 10 6 0 72.21 85.60 5.03 o 12 6 0 407.12 388.58 9.97 o 14 6 0 409.14 420.87 11.01 o 16 6 0 761.61 728.91 15.06 o 18 6 0 6.25 8.43 4.08 o 20 6 0 33.30 35.38 5.81 o 22 6 0 368.17 378.43 13.19 o 24 6 0 16.01 15.07 7.91 o 1 7 0 5342.16 5492.70 34.89 o 3 7 0 3.31 5.17 1.76 o 5 7 0 39.79 41.25 2.38 o 7 7 0 422.40 405.36 9.14 o 9 7 0 0.95 -1.01 2.47 o 11 7 0 10.50 24.02 4.97 o 13 7 0 2505.22 2458.54 28.59 o 15 7 0 1236.48 1213.39 19.75 o 17 7 0 24.35 23.99 4.86 o 19 7 0 431.85 464.24 15.43 o 21 7 0 181.89 194.00 10.21 o 23 7 0 55.01 59.93 7.91 o 0 8 0 11997.77 11840.64 103.01 o 2 8 0 5342.63 5524.23 36.26 o 4 8 0 257.24 309.16 6.53 o 6 8 0 343.75 340.24 8.89 o 8 8 0 114.78 126.21 6.14 o 10 8 0 292.44 284.80 9.05 o 12 8 0 176.07 172.97 7.82 o 14 8 0 467.67 461.58 12.33 o 16 8 0 151.46 171.55 8.58 o 18 8 0 153.46 176.91 9.38 o 20 8 0 6.18 -1.10 5.13 o 22 8 0 52.43 42.08 8.67 o 1 9 0 926.79 951.47 12.04 o 3 9 0 6590.32 6543.95 42.68 o 5 9 0 626.91 589.72 17.45 o 7 9 0 754.25 704.59 13.70 o 9 9 0 2469.72 2452.29 40.81 o 11 9 0 4160.31 4039.01 51.23 o 13 9 0 776.47 806.69 16.46 o 15 9 0 2153.78 2152.92 29.09 o 17 9 0 1938.51 1873.03 36.88 o 19 9 0 449.75 442.70 14.38 o 21 9 0 208.79 191.34 11.23 o 0 10 0 286.34 402.09 11.93 o 2 10 0 2223.56 2333.63 21.40 o 4 10 0 1156.00 1201.12 21.76 o 6 10 0 22.43 9.80 3.79 o 8 10 0 159.76 164.70 9.04 o 10 10 0 1226.49 1247.67 20.42 o 12 10 0 1924.63 1863.00 37.89 o 14 10 0 1073.53 1094.13 20.53 o 16 10 0 911.60 953.82 22.49 o 18 10 0 998.29 982.24 20.94 o 20 10 0 247.12 202.97 13.05 o 1 11 0 4270.72 3873.22 53.29 o 3 11 0 4136.09 3781.04 38.08 o 5 11 0 1905.75 1675.12 23.88 o 7 11 0 516.26 558.99 13.65 o 9 11 0 1189.44 1153.55 20.17 o 11 11 0 1117.37 1045.44 19.75 o 13 11 0 586.59 632.23 16.00 o 15 11 0 543.92 549.41 25.17 o 17 11 0 192.61 187.13 10.97 o 19 11 0 71.50 83.89 12.82 o 0 12 0 1661.21 1870.29 49.52 o 2 12 0 367.34 387.84 21.92 o 4 12 0 89.36 95.33 7.05 o 6 12 0 579.76 644.66 27.36 o 8 12 0 235.24 238.89 10.19 o 10 12 0 74.07 76.74 8.94 o 12 12 0 505.17 546.94 23.39 o 14 12 0 616.89 613.99 25.72 o 16 12 0 64.21 65.76 24.32 o 3 13 0 11.65 10.41 7.13 o 5 13 0 168.90 197.70 14.80 o 7 13 0 152.74 180.09 19.28 o 9 13 0 1.13 -6.41 7.80 o 11 13 0 126.34 122.86 14.24 o 13 13 0 127.53 113.38 14.71 o 6 14 0 32.18 18.19 20.27 o 8 14 0 67.23 86.70 12.70 o 10 14 0 168.74 195.73 16.89 o -27 1 1 0.32 10.93 7.54 o -25 1 1 83.69 70.09 9.51 o -23 1 1 0.78 2.07 6.93 o -21 1 1 19.65 25.90 9.09 o -19 1 1 461.04 422.61 17.08 o -17 1 1 276.73 290.48 7.52 o -15 1 1 762.03 701.73 10.82 o -13 1 1 1301.57 1245.56 12.42 o -11 1 1 5290.50 5082.53 31.67 o -9 1 1 2573.16 2556.97 17.71 o -7 1 1 1.79 7.17 2.44 o -5 1 1 20254.76 19030.79 97.52 o -3 1 1 1722.11 1779.17 12.53 o -1 1 1 5287.32 4936.87 45.78 o 1 1 1 22462.13 21789.11 135.18 o 3 1 1 1318.41 1304.27 10.90 o 5 1 1 20082.24 19384.08 141.49 o 7 1 1 741.33 750.04 6.65 o 9 1 1 5280.27 4752.31 26.65 o 11 1 1 427.72 489.47 6.44 o 13 1 1 306.48 319.25 5.57 o 15 1 1 3696.86 3608.05 31.23 o 17 1 1 155.59 170.53 7.68 o 19 1 1 197.73 161.14 9.18 o 21 1 1 18.41 10.35 6.77 o 23 1 1 123.02 147.41 14.02 o 25 1 1 3.98 14.15 9.44 o 27 1 1 0.78 -0.27 9.61 o -26 2 1 178.34 165.53 12.63 o -24 2 1 52.43 54.32 8.38 o -22 2 1 649.71 617.94 16.73 o -20 2 1 1045.44 1025.82 18.60 o -18 2 1 283.23 299.19 8.45 o -16 2 1 505.22 544.06 10.76 o -14 2 1 2060.57 2126.96 22.95 o -12 2 1 2595.11 2518.94 17.68 o -10 2 1 315.63 344.92 4.89 o -8 2 1 513.64 542.53 8.52 o -6 2 1 4395.74 4263.14 25.72 o -4 2 1 336.62 269.50 4.37 o -2 2 1 1837.29 1999.19 13.77 o 0 2 1 21077.69 22243.12 137.49 o 2 2 1 3938.65 3941.29 24.70 o 4 2 1 18209.36 18515.06 191.71 o 6 2 1 109.46 93.56 4.65 o 8 2 1 484.66 429.74 5.35 o 10 2 1 500.67 658.65 8.66 o 12 2 1 1596.02 1593.32 12.73 o 14 2 1 3130.07 3380.11 26.51 o 16 2 1 1251.86 1196.69 18.60 o 18 2 1 372.05 325.45 9.99 o 20 2 1 23.53 14.28 4.25 o 22 2 1 246.76 258.98 16.19 o 24 2 1 410.52 445.76 21.69 o 26 2 1 3.39 -7.00 7.00 o -27 3 1 27.94 30.83 9.02 o -25 3 1 0.90 4.73 6.63 o -23 3 1 230.26 284.47 15.42 o -21 3 1 992.86 1150.60 18.68 o -19 3 1 6.77 2.56 3.17 o -17 3 1 511.72 506.52 11.64 o -15 3 1 1437.30 1352.92 16.78 o -13 3 1 207.17 221.24 5.40 o -11 3 1 1545.22 1791.19 15.57 o -9 3 1 509.29 396.42 6.04 o -7 3 1 1556.48 1607.27 14.08 o -5 3 1 92.57 92.50 2.71 o -3 3 1 34.03 71.03 2.23 o -1 3 1 28286.59 30794.79 143.49 o 1 3 1 32853.46 35734.55 183.19 o 3 3 1 3675.85 4199.47 60.05 o 5 3 1 3166.79 3346.16 29.89 o 7 3 1 1159.48 1197.29 12.05 o 9 3 1 2157.81 2482.21 21.21 o 11 3 1 3124.52 2987.78 25.43 o 13 3 1 5231.55 5410.02 32.64 o 15 3 1 423.50 426.20 9.33 o 17 3 1 83.14 69.54 5.07 o 19 3 1 77.26 73.06 7.04 o 21 3 1 159.01 156.10 7.70 o 23 3 1 61.06 53.47 8.27 o 25 3 1 287.29 308.04 15.62 o 27 3 1 34.88 40.43 11.54 o -26 4 1 4.15 4.12 7.47 o -24 4 1 115.79 103.81 9.08 o -22 4 1 2646.45 2796.61 32.84 o -20 4 1 440.27 454.50 12.96 o -18 4 1 14.97 20.54 3.87 o -16 4 1 3671.75 3715.88 33.17 o -14 4 1 2689.97 2698.40 25.63 o -12 4 1 270.08 299.43 8.25 o -10 4 1 3036.06 3184.29 25.05 o -8 4 1 7490.13 7801.28 49.70 o -6 4 1 2472.11 2598.91 21.48 o -4 4 1 240.11 210.42 5.70 o -2 4 1 20134.19 20734.82 98.57 o 0 4 1 34175.31 37190.90 187.14 o 2 4 1 4902.83 5183.79 30.31 o 4 4 1 20.44 76.05 2.36 o 6 4 1 5084.12 5303.13 35.45 o 8 4 1 540.62 546.34 7.36 o 10 4 1 138.88 222.92 5.18 o 12 4 1 13878.35 14567.18 90.53 o 14 4 1 6923.41 7426.68 53.18 o 16 4 1 214.83 190.06 6.98 o 18 4 1 1582.00 1668.94 23.49 o 20 4 1 301.57 323.60 14.28 o 22 4 1 5.24 13.23 4.59 o 24 4 1 168.57 154.39 10.03 o 26 4 1 574.29 628.03 21.67 o -25 5 1 618.59 668.02 18.44 o -23 5 1 693.91 690.02 15.76 o -21 5 1 863.51 873.88 16.63 o -19 5 1 2563.30 2487.61 27.96 o -17 5 1 604.21 551.41 11.86 o -15 5 1 589.69 615.21 12.96 o -13 5 1 6475.08 6480.16 64.80 o -11 5 1 2337.86 2426.85 25.47 o -9 5 1 1958.77 2128.85 19.03 o -7 5 1 8006.55 8405.49 51.81 o -5 5 1 3580.64 3500.30 22.95 o -3 5 1 19658.10 20795.65 99.95 o -1 5 1 35322.91 38127.64 192.80 o 1 5 1 17949.65 18797.19 98.20 o 3 5 1 37070.64 40958.35 206.90 o 5 5 1 8209.10 9071.28 51.44 o 7 5 1 65.50 39.97 2.20 o 9 5 1 10393.61 10757.89 90.73 o 11 5 1 8736.90 9103.85 81.75 o 13 5 1 2955.21 3129.07 28.49 o 15 5 1 5487.22 5670.98 44.69 o 17 5 1 2821.72 2830.33 28.98 o 19 5 1 199.20 196.11 8.11 o 21 5 1 2.94 2.73 4.04 o 23 5 1 697.30 619.56 23.56 o 25 5 1 681.34 690.04 18.91 o -24 6 1 986.30 931.88 21.09 o -22 6 1 65.32 53.73 7.06 o -20 6 1 614.19 584.56 18.34 o -18 6 1 2601.67 2609.35 41.97 o -16 6 1 897.34 906.58 22.11 o -14 6 1 186.34 172.18 7.54 o -12 6 1 5755.42 5279.87 45.76 o -10 6 1 8533.34 8332.66 63.56 o -8 6 1 157.33 163.04 5.03 o -6 6 1 1380.93 1190.01 14.26 o -4 6 1 13837.05 13510.05 67.96 o -2 6 1 25.49 43.14 2.25 o 0 6 1 891.22 803.91 9.02 o 2 6 1 10729.83 10139.34 57.00 o 4 6 1 77.87 87.68 3.18 o 6 6 1 2704.32 2649.36 19.64 o 8 6 1 446.16 370.38 7.38 o 10 6 1 2789.22 2507.74 36.22 o 12 6 1 407.71 368.80 9.81 o 14 6 1 2435.11 2331.19 27.57 o 16 6 1 5419.60 5024.40 47.29 o 18 6 1 4.39 1.20 3.71 o 20 6 1 29.00 35.03 5.39 o 22 6 1 977.03 919.29 18.02 o 24 6 1 21.33 25.44 6.20 o -23 7 1 451.69 412.31 18.09 o -21 7 1 77.20 62.31 12.03 o -19 7 1 748.39 715.53 19.29 o -17 7 1 1310.89 1249.41 21.54 o -15 7 1 228.92 219.34 11.01 o -13 7 1 1202.55 1132.63 18.12 o -11 7 1 3848.83 3688.78 35.91 o -9 7 1 2025.37 1948.85 22.98 o -7 7 1 314.24 350.26 7.21 o -5 7 1 1505.96 1353.54 11.97 o -3 7 1 4964.62 4776.37 28.81 o -1 7 1 1181.22 1212.44 12.23 o 1 7 1 982.30 838.61 9.85 o 3 7 1 4850.09 4652.38 32.79 o 5 7 1 142.33 134.08 4.11 o 7 7 1 123.16 127.70 5.50 o 9 7 1 1843.18 1720.71 21.27 o 11 7 1 1365.74 1270.72 18.60 o 13 7 1 1453.27 1460.28 21.08 o 15 7 1 2338.13 2209.78 50.73 o 17 7 1 534.80 515.72 19.42 o 19 7 1 244.62 222.47 10.21 o 21 7 1 212.60 199.27 10.38 o 23 7 1 124.96 134.60 9.81 o -22 8 1 29.90 42.20 10.34 o -20 8 1 22.36 11.74 5.55 o -18 8 1 60.19 48.77 7.24 o -16 8 1 18.19 14.99 4.71 o -14 8 1 11.99 10.13 4.22 o -12 8 1 178.52 161.19 7.61 o -10 8 1 51.84 43.79 4.86 o -8 8 1 1233.11 1118.37 18.69 o -6 8 1 160.58 114.97 4.78 o -4 8 1 67.20 57.51 3.05 o -2 8 1 8752.16 8395.30 46.68 o 0 8 1 857.22 852.20 10.69 o 2 8 1 151.71 182.74 5.26 o 4 8 1 6076.27 5790.29 56.46 o 6 8 1 1094.23 1064.96 13.97 o 8 8 1 2.30 0.54 2.79 o 10 8 1 288.43 283.21 9.26 o 12 8 1 1058.19 973.20 26.06 o 14 8 1 187.50 177.39 8.38 o 16 8 1 92.91 87.16 7.09 o 18 8 1 2.50 2.08 4.43 o 20 8 1 12.53 8.39 5.39 o 22 8 1 56.08 45.39 7.47 o -21 9 1 342.99 408.92 14.85 o -19 9 1 104.61 110.44 8.72 o -17 9 1 29.98 22.40 5.60 o -15 9 1 1152.74 1213.65 21.14 o -13 9 1 58.75 68.04 12.24 o -11 9 1 59.88 49.97 5.53 o -9 9 1 1796.31 1820.23 23.82 o -7 9 1 27.12 28.30 4.24 o -5 9 1 83.98 97.21 6.92 o -3 9 1 260.79 226.72 6.02 o -1 9 1 603.41 640.75 9.75 o 1 9 1 315.88 317.14 7.01 o 3 9 1 234.37 236.14 7.08 o 5 9 1 2060.28 2051.66 35.14 o 7 9 1 305.66 315.68 9.52 o 9 9 1 536.57 537.92 12.55 o 11 9 1 830.44 859.36 16.49 o 13 9 1 402.45 414.17 12.73 o 15 9 1 16.18 16.91 4.90 o 17 9 1 43.50 53.07 6.79 o 19 9 1 345.56 349.35 13.14 o 21 9 1 131.98 139.69 9.94 o -20 10 1 0.03 12.31 8.74 o -18 10 1 62.35 54.76 7.44 o -16 10 1 20.17 4.72 5.19 o -14 10 1 14.87 13.60 5.15 o -12 10 1 460.07 444.29 12.71 o -10 10 1 0.07 2.05 5.13 o -8 10 1 7.99 7.27 3.85 o -6 10 1 246.49 233.80 8.66 o -4 10 1 50.35 32.09 4.39 o -2 10 1 16.58 8.17 2.71 o 0 10 1 133.56 129.10 5.16 o 2 10 1 189.17 181.34 6.60 o 4 10 1 101.56 84.81 5.74 o 6 10 1 13.31 11.17 3.93 o 8 10 1 386.80 368.37 10.90 o 10 10 1 39.31 29.43 5.06 o 12 10 1 8.05 10.45 4.50 o 14 10 1 3.36 3.71 4.67 o 16 10 1 0.23 2.96 4.89 o 18 10 1 28.27 30.98 7.34 o 20 10 1 3.81 7.51 6.28 o -19 11 1 0.09 3.72 11.61 o -17 11 1 7.37 12.50 6.87 o -15 11 1 22.93 27.27 7.25 o -13 11 1 14.33 17.63 6.15 o -11 11 1 21.28 30.83 6.42 o -9 11 1 77.64 74.16 8.12 o -7 11 1 168.81 174.70 10.00 o -5 11 1 91.76 113.84 9.95 o -3 11 1 374.83 378.71 13.10 o -1 11 1 1138.07 1126.84 17.24 o 1 11 1 27.75 22.68 4.93 o 3 11 1 217.21 181.50 9.76 o 5 11 1 236.93 249.40 11.23 o 7 11 1 10.90 11.60 5.27 o 9 11 1 0.15 3.35 5.38 o 11 11 1 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