#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:32:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181250 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232885.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_2232885_Fobs loop_ _publ_author_name 'Ha, Kwang' _publ_section_title ; catena-Poly[[[dibromidomanganese(II)]-\m-2,2'-bipyrimidine-\k^4^N^1^,N^1'^:N^3^,N^3'^]dihydrate] ; _journal_coeditor_code PK2362 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1848 _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 123.888 _cell_angle_gamma 90.000 _cell_length_a 17.9502 _cell_length_b 8.2633 _cell_length_c 10.1875 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.7486 _cod_data_source_file pk2362Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [MnBr2(bpym)]n 2nH2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.43 _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 25599.97 24944.82 1261.19 o 4 0 0 46255.50 47735.88 1413.06 o 6 0 0 662.24 501.65 56.40 o 8 0 0 16052.42 16092.41 464.02 o 10 0 0 8284.85 8462.71 323.62 o 12 0 0 507.95 472.56 79.03 o 14 0 0 151.90 152.54 61.75 o 16 0 0 4054.54 4369.60 239.87 o 18 0 0 1777.88 1586.72 221.94 o 1 1 0 131.50 141.33 13.29 o 3 1 0 13414.41 14566.89 316.55 o 5 1 0 26876.01 28282.02 539.55 o 7 1 0 9150.78 9851.38 210.19 o 9 1 0 17955.85 19643.78 424.45 o 11 1 0 3201.89 3213.60 119.38 o 13 1 0 10838.10 11549.58 309.99 o 15 1 0 85.48 87.46 40.36 o 17 1 0 3099.36 3148.25 166.17 o 19 1 0 59.39 18.06 55.22 o 0 2 0 991.94 1144.44 167.37 o 2 2 0 982.81 758.35 71.97 o 4 2 0 23476.27 25059.56 540.57 o 6 2 0 5082.58 5610.47 147.11 o 8 2 0 416.19 364.32 34.33 o 10 2 0 759.45 688.81 54.67 o 12 2 0 6598.24 6984.87 244.43 o 14 2 0 3461.61 3338.85 160.22 o 16 2 0 13.01 9.34 46.68 o 18 2 0 2.02 -10.07 39.59 o 1 3 0 220.19 213.73 35.96 o 3 3 0 615.42 595.40 33.97 o 5 3 0 4790.38 4847.09 131.34 o 7 3 0 1265.22 1253.02 57.68 o 9 3 0 2701.30 2667.45 96.39 o 11 3 0 2076.41 2276.38 115.07 o 13 3 0 486.39 513.16 68.84 o 15 3 0 391.05 298.69 63.06 o 17 3 0 67.71 18.98 33.87 o 19 3 0 434.84 498.42 109.42 o 0 4 0 217.28 189.28 25.95 o 2 4 0 2682.67 1768.34 154.69 o 4 4 0 9765.43 9239.57 388.83 o 6 4 0 831.37 803.89 45.64 o 8 4 0 3436.06 3226.53 146.00 o 10 4 0 161.26 168.19 33.26 o 12 4 0 5525.68 5561.56 208.00 o 14 4 0 502.72 551.31 74.27 o 16 4 0 529.04 432.56 273.48 o 18 4 0 4.68 -38.75 38.75 o 3 5 0 2253.83 1992.51 185.75 o 5 5 0 1936.30 1855.92 80.15 o 7 5 0 10025.92 10459.60 278.14 o 9 5 0 10461.93 10674.69 438.50 o 11 5 0 5.77 5.68 33.20 o 13 5 0 781.35 846.26 100.37 o 15 5 0 994.95 1122.24 122.91 o 17 5 0 2353.06 2699.14 287.54 o 0 6 0 9602.24 6567.43 576.19 o 2 6 0 57.65 42.18 24.61 o 4 6 0 14121.06 13566.67 402.86 o 6 6 0 245.73 240.92 41.03 o 8 6 0 10864.62 11174.32 621.94 o 10 6 0 392.38 350.12 56.36 o 12 6 0 3684.59 3764.09 332.08 o 14 6 0 1170.37 1083.93 124.85 o 16 6 0 1131.95 1238.93 140.57 o 1 7 0 2538.37 2223.69 225.87 o 3 7 0 5024.32 4575.03 782.87 o 5 7 0 12723.08 14004.64 1009.36 o 7 7 0 1309.68 1334.59 86.42 o 9 7 0 1435.59 1417.51 94.88 o 11 7 0 538.14 541.63 82.60 o 13 7 0 3091.34 2913.36 259.28 o 15 7 0 0.88 23.15 72.25 o 0 8 0 1959.73 1890.76 323.83 o 2 8 0 45.74 20.15 75.74 o 4 8 0 198.83 135.59 55.48 o 6 8 0 644.49 591.25 92.37 o 8 8 0 1606.46 1678.60 139.75 o 10 8 0 302.12 172.47 87.20 o 12 8 0 103.91 94.47 102.45 o 1 9 0 29.50 92.53 105.34 o 3 9 0 600.86 561.09 164.38 o 5 9 0 99.14 89.48 64.05 o 7 9 0 86.05 69.30 62.50 o 9 9 0 230.65 221.41 82.78 o 11 9 0 537.86 797.85 179.14 o 2 10 0 163.14 83.17 123.57 o 4 10 0 188.41 -18.45 185.42 o 6 10 0 369.56 465.19 171.34 o 8 10 0 1944.38 2237.34 182.17 o 1 11 0 1248.31 1142.66 341.52 o -19 1 1 2595.56 2456.29 190.89 o -17 1 1 1327.24 1562.95 99.52 o -15 1 1 134.24 128.33 40.78 o -13 1 1 59.49 59.40 29.02 o -11 1 1 9974.96 10172.32 261.43 o -9 1 1 12751.00 12311.20 273.25 o -7 1 1 36.51 13.06 8.34 o -5 1 1 1845.85 1630.42 47.81 o -3 1 1 10402.22 10729.79 235.38 o -1 1 1 21959.11 24398.50 599.11 o 1 1 1 7306.16 8545.67 236.59 o 3 1 1 6877.53 7314.50 186.13 o 5 1 1 16260.43 16057.39 362.87 o 7 1 1 27846.94 29478.61 700.82 o 9 1 1 602.55 514.54 50.77 o 11 1 1 291.32 320.38 58.07 o 13 1 1 1126.92 1135.03 92.88 o 15 1 1 3910.31 3981.43 191.00 o 17 1 1 172.70 112.29 85.65 o -20 2 1 46.09 10.06 51.65 o -18 2 1 894.50 542.07 186.55 o -16 2 1 438.61 405.81 76.25 o -14 2 1 11021.33 11360.62 356.35 o -12 2 1 697.86 595.72 62.40 o -10 2 1 5776.21 5661.67 154.56 o -8 2 1 29.06 55.26 19.43 o -6 2 1 22642.73 20794.73 1937.72 o -4 2 1 3839.59 3732.82 108.26 o -2 2 1 46605.48 45800.73 1958.84 o 0 2 1 5392.06 5685.99 200.29 o 2 2 1 80797.59 80672.75 1670.28 o 4 2 1 8338.30 8949.67 212.56 o 6 2 1 9229.18 9526.25 233.58 o 8 2 1 3860.10 4134.94 127.96 o 10 2 1 9382.52 10015.92 285.69 o 12 2 1 5904.58 6255.21 233.97 o 14 2 1 424.99 416.03 71.43 o 16 2 1 678.83 713.25 96.10 o 18 2 1 358.48 380.23 83.40 o -19 3 1 478.39 106.02 142.09 o -17 3 1 194.87 183.52 57.58 o -15 3 1 5642.74 5671.54 221.16 o -13 3 1 4800.48 4798.22 186.10 o -11 3 1 5673.97 5599.46 201.31 o -9 3 1 3720.99 3523.62 131.54 o -7 3 1 44398.74 42955.85 1284.30 o -5 3 1 55562.86 46865.28 4283.98 o -3 3 1 3893.54 3504.26 200.16 o -1 3 1 20571.70 20652.19 626.82 o 1 3 1 5768.68 5674.35 198.90 o 3 3 1 32050.71 33995.86 723.62 o 5 3 1 338.89 375.73 32.95 o 7 3 1 6914.89 6954.40 188.18 o 9 3 1 1731.59 1746.19 79.18 o 11 3 1 14201.17 15817.53 464.51 o 13 3 1 330.59 313.58 63.61 o 15 3 1 2327.63 2626.52 149.72 o 17 3 1 230.75 296.81 91.33 o -18 4 1 1979.92 1920.72 240.72 o -16 4 1 339.36 345.81 81.49 o -14 4 1 825.85 710.91 75.38 o -12 4 1 2706.07 2723.31 125.38 o -10 4 1 19103.39 19730.02 562.79 o -8 4 1 3059.21 2928.17 96.20 o -6 4 1 6523.52 5986.36 418.15 o -4 4 1 304.48 282.58 45.88 o -2 4 1 35476.89 31660.46 1511.32 o 0 4 1 21906.37 22239.16 774.24 o 2 4 1 6180.07 6206.99 197.94 o 4 4 1 404.29 438.88 34.26 o 6 4 1 19062.45 20341.26 465.81 o 8 4 1 3466.51 3823.97 128.19 o 10 4 1 1520.57 1465.41 85.91 o 12 4 1 173.62 210.51 53.11 o 14 4 1 3503.75 3688.31 177.32 o -17 5 1 1052.27 1212.12 194.17 o -15 5 1 330.05 201.02 70.30 o -13 5 1 215.55 258.43 69.35 o -11 5 1 1507.42 1531.30 104.01 o -9 5 1 13.72 14.09 26.22 o -7 5 1 747.97 704.18 55.27 o -5 5 1 34.15 44.19 23.76 o -3 5 1 3668.70 3030.33 345.99 o -1 5 1 2424.72 2160.71 134.75 o 1 5 1 1706.16 1658.84 86.99 o 3 5 1 2603.71 2480.28 82.03 o 5 5 1 266.96 234.80 31.38 o 7 5 1 11049.65 10891.97 276.79 o 9 5 1 1564.81 1543.60 80.03 o 11 5 1 2004.96 2165.62 152.71 o 13 5 1 72.15 70.87 77.25 o 15 5 1 81.84 54.82 85.81 o -16 6 1 1695.85 1870.36 154.95 o -14 6 1 278.94 250.95 71.84 o -12 6 1 634.29 534.67 85.81 o -10 6 1 441.25 464.89 59.26 o -8 6 1 114.64 118.95 36.60 o -6 6 1 1161.41 1142.36 71.82 o -4 6 1 1748.08 1448.48 111.74 o -2 6 1 1775.91 1602.68 159.84 o 0 6 1 3156.59 2822.00 154.98 o 2 6 1 1784.68 1738.24 88.79 o 4 6 1 837.43 847.68 68.02 o 6 6 1 3531.61 3469.35 225.08 o 8 6 1 2704.67 2721.86 135.29 o 10 6 1 62.25 69.39 46.69 o 12 6 1 765.74 715.54 99.99 o 14 6 1 691.62 790.68 111.21 o -15 7 1 891.48 752.95 167.69 o -13 7 1 1336.73 1340.73 125.38 o -11 7 1 109.35 88.68 48.67 o -9 7 1 1610.98 1677.72 100.03 o -7 7 1 60.60 132.03 38.91 o -5 7 1 2768.02 2471.19 343.94 o -3 7 1 588.33 392.58 161.37 o -1 7 1 1582.75 1261.02 327.91 o 1 7 1 4079.12 3361.34 593.97 o 3 7 1 3158.05 3099.59 393.43 o 5 7 1 228.43 221.13 62.98 o 7 7 1 588.48 605.24 65.70 o 9 7 1 671.80 678.51 77.94 o 11 7 1 1726.16 2022.81 286.77 o 13 7 1 14.92 19.09 53.36 o -14 8 1 1875.36 2410.77 259.87 o -12 8 1 334.34 389.72 126.82 o -10 8 1 1676.84 1820.09 147.26 o -8 8 1 749.52 790.27 104.58 o -6 8 1 12069.43 13062.29 858.92 o -4 8 1 1046.24 872.51 166.35 o -2 8 1 1768.62 1612.12 217.08 o 0 8 1 2.83 24.00 66.13 o 2 8 1 6765.94 7077.68 782.88 o 4 8 1 2188.88 2190.91 230.85 o 6 8 1 1507.52 1509.33 185.11 o 8 8 1 119.70 60.99 61.19 o 10 8 1 1883.12 2015.80 192.00 o 12 8 1 1574.46 1702.17 222.21 o -11 9 1 2306.59 2788.11 228.34 o -9 9 1 2337.87 2590.67 289.93 o -7 9 1 51.27 117.48 66.21 o -5 9 1 464.39 637.43 169.38 o -3 9 1 2509.18 2817.73 469.34 o -1 9 1 5508.34 5908.30 644.64 o 1 9 1 274.69 231.68 121.49 o 3 9 1 2483.35 2261.64 327.91 o 5 9 1 819.21 835.07 112.13 o 7 9 1 4254.24 4630.26 251.35 o 9 9 1 0.42 6.65 80.84 o -8 10 1 53.31 32.52 70.05 o -6 10 1 1402.28 1559.50 146.56 o -4 10 1 9.63 3.21 69.09 o -2 10 1 2677.79 3562.05 500.68 o 2 10 1 450.83 598.73 273.43 o 4 10 1 167.10 116.78 183.36 o 6 10 1 1057.51 1262.00 230.49 o -1 11 1 47.17 27.84 76.41 o -20 0 2 3350.00 3514.13 322.27 o -18 0 2 971.30 970.67 198.61 o -16 0 2 2781.55 2839.60 175.38 o -14 0 2 1477.87 1341.44 108.24 o -12 0 2 36296.78 36357.72 1126.97 o -10 0 2 17754.34 17685.08 643.63 o -8 0 2 7346.91 7065.80 247.14 o -6 0 2 4858.97 4119.52 146.82 o -4 0 2 77286.78 73986.49 3151.99 o -2 0 2 15650.58 17646.96 771.64 o 0 0 2 17707.28 21213.04 931.27 o 2 0 2 86.05 106.57 34.18 o 4 0 2 39495.14 40587.93 1226.16 o 6 0 2 34760.69 36250.11 1122.10 o 8 0 2 1181.05 1107.43 97.30 o 10 0 2 2726.95 2762.79 167.84 o 12 0 2 6306.25 6679.40 451.93 o 14 0 2 8467.56 9582.15 602.21 o 16 0 2 220.07 166.31 121.96 o -21 1 2 656.42 587.25 114.80 o -19 1 2 398.67 486.45 69.03 o -17 1 2 3530.32 3476.52 143.01 o -15 1 2 5372.73 5236.49 172.96 o -13 1 2 2444.43 2462.03 114.85 o -11 1 2 8195.78 8023.89 209.91 o -9 1 2 14674.68 15150.83 322.65 o -7 1 2 32790.30 32445.87 688.33 o -5 1 2 2224.77 2274.99 61.10 o -3 1 2 25170.45 26065.79 708.16 o -1 1 2 1845.64 1950.16 65.60 o 1 1 2 25346.52 27140.04 712.36 o 3 1 2 87.56 103.70 18.90 o 5 1 2 15735.67 16037.07 484.42 o 7 1 2 494.65 384.15 52.38 o 9 1 2 17805.64 18490.99 477.39 o 11 1 2 1527.24 1597.24 109.14 o 13 1 2 3818.93 4166.38 192.86 o 15 1 2 95.18 187.11 63.58 o 17 1 2 1508.78 1302.70 152.84 o -20 2 2 47.08 6.36 42.55 o -18 2 2 596.78 668.58 88.07 o -16 2 2 1019.98 1003.77 122.46 o -14 2 2 671.45 633.06 72.98 o -12 2 2 355.26 428.47 42.31 o -10 2 2 2185.73 2041.20 64.37 o -8 2 2 10305.56 10280.23 225.22 o -6 2 2 4066.29 4035.04 127.02 o -4 2 2 6797.16 6929.98 185.65 o -2 2 2 366.60 377.65 17.57 o 0 2 2 90054.95 87930.17 1657.29 o 2 2 2 48225.68 51360.88 1079.74 o 4 2 2 422.91 418.69 34.85 o 6 2 2 399.87 354.08 37.08 o 8 2 2 802.36 765.36 53.24 o 10 2 2 1539.61 1563.03 107.70 o 12 2 2 555.23 603.29 80.95 o 14 2 2 23.99 66.45 53.16 o 16 2 2 511.35 261.28 155.28 o -19 3 2 218.94 52.88 60.87 o -17 3 2 2.81 24.32 41.39 o -15 3 2 17.00 -4.43 32.78 o -13 3 2 1742.31 1584.24 92.42 o -11 3 2 1331.58 1346.88 60.94 o -9 3 2 2192.49 1985.65 77.70 o -7 3 2 2465.65 2206.53 71.30 o -5 3 2 1326.87 1143.04 46.37 o -3 3 2 144.79 99.18 22.90 o -1 3 2 1810.83 1884.71 57.17 o 1 3 2 23063.90 25931.26 560.55 o 3 3 2 1853.95 2079.02 73.60 o 5 3 2 1158.82 1081.63 55.78 o 7 3 2 1549.17 1532.73 73.24 o 9 3 2 212.96 199.68 36.68 o 11 3 2 75.86 70.89 44.19 o 13 3 2 558.65 563.29 82.12 o 15 3 2 733.14 731.34 120.82 o -20 4 2 174.34 8.23 42.16 o -18 4 2 101.20 -13.42 39.17 o -16 4 2 4434.21 4466.69 237.42 o -14 4 2 1074.94 961.08 76.16 o -12 4 2 963.67 897.48 61.26 o -10 4 2 90.21 67.35 20.45 o -8 4 2 4829.70 4505.50 147.37 o -6 4 2 6037.74 5778.77 250.81 o -4 4 2 1771.88 1614.42 87.39 o -2 4 2 56.34 35.71 11.74 o 0 4 2 8221.29 8094.01 174.72 o 2 4 2 2157.02 2032.91 71.03 o 4 4 2 2264.82 2147.79 80.32 o 6 4 2 895.51 804.96 53.85 o 8 4 2 7794.80 7936.67 221.68 o 10 4 2 4201.90 4475.55 268.51 o 12 4 2 194.41 191.70 56.15 o 14 4 2 203.67 111.32 53.94 o 16 4 2 132.70 43.08 48.68 o -19 5 2 2611.03 2909.07 295.70 o -17 5 2 15.02 14.39 48.78 o -15 5 2 497.78 460.49 86.75 o -13 5 2 4362.39 4582.06 224.21 o -11 5 2 9896.79 10413.42 312.43 o -9 5 2 261.17 300.68 44.15 o -7 5 2 2043.86 1729.06 185.67 o -5 5 2 14561.98 15092.01 578.87 o -3 5 2 32836.62 33066.36 1028.67 o -1 5 2 31.85 32.67 12.87 o 1 5 2 8793.58 9345.98 227.18 o 3 5 2 569.72 552.43 41.25 o 5 5 2 19351.09 20978.41 518.87 o 7 5 2 4763.70 4899.74 157.10 o 9 5 2 1101.85 1110.79 73.53 o 11 5 2 239.97 220.07 67.60 o 13 5 2 4798.33 5295.84 394.43 o 15 5 2 418.80 104.32 172.41 o -18 6 2 200.29 240.02 123.84 o -16 6 2 2215.56 2172.36 167.50 o -14 6 2 46.29 37.75 53.01 o -12 6 2 6694.94 7424.62 408.74 o -10 6 2 749.83 685.90 79.26 o -8 6 2 12178.26 13185.38 585.17 o -6 6 2 2742.46 2256.08 277.99 o -4 6 2 7690.35 7362.32 607.34 o -2 6 2 5926.03 6024.55 437.03 o 0 6 2 6049.23 5886.05 159.19 o 2 6 2 4373.49 4485.46 131.46 o 4 6 2 6521.84 6764.29 217.73 o 6 6 2 2212.99 2260.79 115.78 o 8 6 2 2914.60 3050.61 142.14 o 10 6 2 3095.52 3326.17 195.14 o 12 6 2 592.01 763.60 116.21 o 14 6 2 2150.37 2462.47 566.20 o -17 7 2 1913.54 2172.60 308.57 o -15 7 2 2073.69 2368.77 208.37 o -13 7 2 252.30 254.41 69.42 o -11 7 2 190.84 178.06 46.71 o -9 7 2 2495.73 2652.17 127.22 o -7 7 2 8480.55 8801.82 829.64 o -5 7 2 272.92 327.46 157.98 o -3 7 2 1795.63 1517.84 392.01 o -1 7 2 2806.06 2674.39 637.90 o 1 7 2 11779.36 12085.05 2414.80 o 3 7 2 567.34 540.34 79.65 o 5 7 2 2547.00 2754.01 165.14 o 7 7 2 277.85 275.71 72.41 o 9 7 2 6648.39 7311.32 717.17 o 11 7 2 997.83 987.02 118.36 o 13 7 2 102.43 93.78 74.20 o -14 8 2 358.58 431.26 102.22 o -12 8 2 1148.31 1288.62 148.33 o -10 8 2 179.69 159.57 67.03 o -8 8 2 468.05 479.99 85.47 o -6 8 2 17.42 -27.86 74.59 o -4 8 2 2826.80 2691.29 422.98 o -2 8 2 968.52 1002.07 273.39 o 0 8 2 215.16 184.47 103.43 o 2 8 2 121.00 161.53 60.32 o 4 8 2 643.98 635.01 96.56 o 6 8 2 1495.85 1731.89 142.54 o 8 8 2 92.54 172.41 73.78 o 10 8 2 125.04 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