#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:29:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181243 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/21/2232131.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_2232131_Fobs loop_ _publ_author_name 'Ha, Kwang' _publ_section_title ; Diaquaiodido(2,3,5,6-tetra-2-pyridylpyrazine-\k^3^N^2^,N^1^,N^6^)manganese(II) iodide monohydrate ; _journal_coeditor_code ZQ2121 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1333 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.944 _cell_angle_gamma 90.000 _cell_length_a 7.9769 _cell_length_b 13.8796 _cell_length_c 12.1340 _exptl_crystal_F_000 726.00 _reflns_d_resolution_high 0.7474 _cod_data_source_file zq2121Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HKNo3-m in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 325.57 _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+1/2, -z' 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 -18 0 42.56 15.15 31.47 o 2 -18 0 548.20 589.68 76.85 o 2 -17 0 39.22 20.33 37.48 o 3 -17 0 799.39 804.57 81.32 o 4 -17 0 93.04 61.50 27.69 o 1 -16 0 6.87 11.57 25.36 o 2 -16 0 2401.68 2877.04 121.08 o 3 -16 0 67.05 97.40 29.98 o 4 -16 0 1037.52 1229.05 95.87 o 5 -16 0 364.89 434.97 82.51 o 1 -15 0 4506.14 4856.98 217.63 o 2 -15 0 99.20 52.05 22.23 o 3 -15 0 3112.83 3361.94 129.12 o 4 -15 0 214.92 220.21 39.79 o 5 -15 0 1580.88 1698.55 109.52 o 6 -15 0 291.93 129.60 130.75 o 0 -14 0 4099.73 4288.28 163.18 o 1 -14 0 31.90 27.62 17.16 o 2 -14 0 2161.00 2222.37 97.01 o 3 -14 0 276.69 262.27 39.87 o 4 -14 0 1836.88 1866.24 96.60 o 5 -14 0 231.70 224.09 39.70 o 6 -14 0 494.17 485.03 62.01 o 1 -13 0 1233.09 1232.20 82.43 o 2 -13 0 184.40 157.57 30.65 o 3 -13 0 987.47 969.36 62.75 o 4 -13 0 78.45 87.86 21.21 o 5 -13 0 160.47 137.85 26.69 o 6 -13 0 23.22 24.49 20.63 o 7 -13 0 81.71 54.45 41.54 o 0 -12 0 2803.46 2652.88 163.36 o 1 -12 0 40.82 29.10 19.93 o 2 -12 0 2815.00 2776.10 118.74 o 3 -12 0 61.14 31.06 13.95 o 4 -12 0 1576.91 1570.51 67.16 o 5 -12 0 39.95 54.27 17.97 o 6 -12 0 912.86 937.14 80.50 o 7 -12 0 85.80 42.81 32.77 o 8 -12 0 205.97 94.70 96.21 o 1 -11 0 3379.30 3249.45 121.59 o 2 -11 0 148.53 141.51 24.83 o 3 -11 0 3344.99 3246.28 101.08 o 4 -11 0 326.34 325.40 30.72 o 5 -11 0 2020.50 1874.30 80.61 o 6 -11 0 219.50 227.73 39.89 o 7 -11 0 723.23 729.64 72.85 o 8 -11 0 170.51 -13.38 23.11 o 0 -10 0 1673.81 1710.64 114.33 o 1 -10 0 66.64 71.38 15.35 o 2 -10 0 1595.66 1525.95 61.45 o 3 -10 0 325.36 313.88 29.59 o 4 -10 0 1054.56 1089.75 51.44 o 5 -10 0 541.65 548.30 42.48 o 6 -10 0 139.68 141.15 30.23 o 7 -10 0 453.19 348.74 46.99 o 8 -10 0 95.73 1.03 20.87 o 1 -9 0 444.03 407.20 28.59 o 2 -9 0 57.62 36.28 11.81 o 3 -9 0 313.13 270.32 28.13 o 4 -9 0 416.60 355.49 32.17 o 5 -9 0 7.94 3.53 10.50 o 6 -9 0 80.09 99.77 26.28 o 7 -9 0 14.73 14.02 16.83 o 8 -9 0 102.07 -15.19 20.81 o 9 -9 0 72.77 19.05 28.00 o 0 -8 0 383.67 358.81 45.71 o 1 -8 0 9.49 4.80 6.80 o 2 -8 0 27.20 42.82 12.25 o 3 -8 0 178.35 163.25 21.67 o 4 -8 0 220.20 157.13 24.36 o 5 -8 0 592.22 491.56 33.61 o 6 -8 0 293.93 232.44 27.07 o 7 -8 0 426.18 385.50 69.91 o 8 -8 0 140.48 87.13 37.53 o 9 -8 0 178.77 66.12 85.04 o 1 -7 0 1623.93 1521.63 88.07 o 2 -7 0 10.78 21.15 9.05 o 3 -7 0 3091.15 3082.59 83.14 o 4 -7 0 53.01 72.02 16.57 o 5 -7 0 785.98 796.86 41.58 o 6 -7 0 102.32 132.64 21.49 o 7 -7 0 382.54 345.38 40.63 o 8 -7 0 6.49 31.42 27.15 o 9 -7 0 67.14 24.33 28.51 o 0 -6 0 3130.48 3236.19 131.07 o 1 -6 0 542.23 540.31 27.06 o 2 -6 0 1353.02 1205.73 44.69 o 3 -6 0 1000.02 1027.47 43.40 o 4 -6 0 212.91 207.09 21.60 o 5 -6 0 297.45 293.24 24.67 o 6 -6 0 94.80 108.44 19.82 o 7 -6 0 812.13 870.18 68.41 o 8 -6 0 44.18 12.59 23.82 o 9 -6 0 89.27 115.94 42.52 o 1 -5 0 14841.35 14807.92 201.62 o 2 -5 0 1569.03 1516.20 47.14 o 3 -5 0 7733.63 7321.14 129.98 o 4 -5 0 3466.80 3606.98 87.72 o 5 -5 0 3101.25 2954.94 75.46 o 6 -5 0 1642.64 1752.78 60.71 o 7 -5 0 838.91 756.31 54.28 o 8 -5 0 1352.04 1611.74 114.52 o 9 -5 0 48.05 28.02 26.88 o 10 -5 0 463.80 611.31 79.48 o 0 -4 0 30729.13 30308.17 922.01 o 1 -4 0 523.45 520.74 22.82 o 2 -4 0 15100.16 14826.42 202.94 o 3 -4 0 1495.04 1609.73 49.24 o 4 -4 0 15211.10 15346.55 225.58 o 5 -4 0 1129.78 1140.05 43.53 o 6 -4 0 3980.67 4138.65 103.31 o 7 -4 0 817.15 1016.65 82.40 o 8 -4 0 1520.56 1629.82 112.31 o 9 -4 0 194.22 266.41 84.48 o 10 -4 0 194.56 237.22 79.10 o 1 -3 0 27170.17 26756.54 318.02 o 2 -3 0 4463.82 4432.28 79.23 o 3 -3 0 14315.84 14303.12 199.87 o 4 -3 0 2324.51 2322.13 56.61 o 5 -3 0 4939.63 4992.36 129.93 o 6 -3 0 1226.77 1232.88 56.24 o 7 -3 0 933.86 1059.94 81.17 o 8 -3 0 508.78 532.54 62.39 o 9 -3 0 359.19 454.08 62.19 o 10 -3 0 166.31 196.93 70.55 o 0 -2 0 3942.48 4015.66 101.09 o 1 -2 0 1349.80 1380.79 31.13 o 2 -2 0 22951.03 22775.50 278.22 o 3 -2 0 95.00 59.62 13.76 o 4 -2 0 3452.78 3303.62 83.27 o 5 -2 0 1132.50 1070.47 67.10 o 6 -2 0 2764.04 2640.13 118.31 o 7 -2 0 550.97 627.19 60.67 o 8 -2 0 617.75 655.77 66.64 o 9 -2 0 412.85 403.70 82.97 o 10 -2 0 121.52 100.07 55.56 o 1 -1 0 6367.02 6510.56 95.98 o 2 -1 0 8271.02 8582.59 181.02 o 3 -1 0 12917.47 12063.54 177.50 o 4 -1 0 1807.17 1819.02 76.22 o 5 -1 0 5092.01 5052.58 153.30 o 6 -1 0 1959.29 1862.49 95.38 o 7 -1 0 2494.47 2649.06 123.34 o 8 -1 0 1025.74 1134.77 133.37 o 9 -1 0 421.05 426.05 84.07 o 10 -1 0 471.70 521.53 99.89 o 1 0 0 306.14 396.25 25.02 o 2 0 0 105993.55 90299.60 1832.56 o 3 0 0 3663.10 3662.12 98.79 o 4 0 0 39748.19 40920.15 683.35 o 5 0 0 3203.96 3226.69 114.79 o 6 0 0 7976.37 8338.95 221.56 o 7 0 0 2312.99 2388.97 245.36 o 8 0 0 1977.42 2282.57 173.38 o 9 0 0 366.28 374.82 75.98 o 10 0 0 480.02 477.28 92.35 o 1 1 0 5313.13 5557.35 106.27 o 2 1 0 7906.96 8433.21 183.73 o 3 1 0 12074.42 11411.99 468.68 o 4 1 0 1647.51 1680.11 68.72 o 5 1 0 4918.26 4911.64 142.69 o 6 1 0 1833.74 1843.99 88.17 o 7 1 0 2382.62 2389.20 114.15 o 8 1 0 983.17 989.80 112.68 o 9 1 0 417.72 421.82 81.68 o 10 1 0 474.38 500.09 92.07 o 1 2 0 1398.94 1420.35 44.43 o 2 2 0 23397.60 23297.60 372.15 o 3 2 0 107.14 73.73 12.75 o 4 2 0 3523.85 3448.79 98.19 o 5 2 0 1263.47 1279.61 62.51 o 6 2 0 2838.46 2743.54 132.86 o 7 2 0 626.41 693.71 83.89 o 8 2 0 624.58 625.28 87.84 o 9 2 0 452.84 449.14 79.75 o 10 2 0 117.32 76.34 38.72 o 1 3 0 27473.94 27254.46 616.45 o 2 3 0 4312.20 4433.98 126.47 o 3 3 0 14328.66 14597.33 253.17 o 4 3 0 2210.24 2185.93 72.12 o 5 3 0 4764.77 4922.23 202.13 o 6 3 0 1142.44 1158.95 64.87 o 7 3 0 989.21 1121.05 105.13 o 8 3 0 474.12 592.99 82.51 o 9 3 0 372.42 400.48 79.65 o 10 3 0 138.62 205.76 68.34 o 2 4 0 15252.89 15119.83 338.67 o 3 4 0 1719.32 1723.43 76.80 o 4 4 0 15160.59 15639.54 279.74 o 5 4 0 1197.49 1238.73 75.79 o 6 4 0 3876.20 4334.92 196.01 o 7 4 0 932.28 1205.21 107.62 o 8 4 0 1481.69 1695.00 139.44 o 9 4 0 211.24 344.74 70.36 o 2 5 0 1550.33 1603.95 53.35 o 3 5 0 7327.05 7200.28 197.76 o 4 5 0 3389.32 3614.35 138.43 o 5 5 0 3175.29 3284.60 145.79 o 6 5 0 1597.13 1617.56 112.68 o 7 5 0 877.13 914.19 93.36 o 8 5 0 1324.23 1508.29 129.69 o 3 6 0 1014.07 994.76 50.86 o 4 6 0 158.13 144.96 27.69 o 5 6 0 276.82 273.46 40.38 o 6 6 0 80.33 90.88 32.47 o 3 7 0 3057.25 3226.38 94.19 o 4 7 0 71.23 75.79 20.42 o 5 7 0 724.23 801.05 64.29 o 0 8 0 299.65 259.60 20.41 o 0 10 0 1633.39 1615.99 77.45 o 1 11 0 3338.08 2845.49 137.88 o -2 -18 1 6.63 -3.28 25.53 o -1 -18 1 11.37 -0.19 28.44 o 0 -18 1 5.64 -4.91 29.46 o 1 -18 1 34.35 -1.30 25.85 o 2 -18 1 1.66 -14.84 29.39 o -4 -17 1 29.92 17.58 23.58 o -3 -17 1 64.11 18.68 22.31 o -2 -17 1 23.93 15.84 21.27 o -1 -17 1 25.75 3.19 21.63 o 0 -17 1 110.53 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