#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:00 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180970 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205066.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_2205066_Fobs loop_ _publ_author_name 'Li, Dai-Xi' 'Xu, Duan-Jun' 'Xu, Yuan-Zhi' _publ_section_title ; Aqua(bromomaleato-\kO)bis(phenanthroline-\k^2^N,N')manganese(II) monohydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m271 _journal_page_last m273 _journal_volume 61 _journal_year 2005 _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 95.714 _cell_angle_gamma 90.000 _cell_length_a 12.2038 _cell_length_b 12.6561 _cell_length_c 16.9518 _exptl_crystal_F_000 1300.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file hb6135Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 256n in P 1 21/n 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.33 _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 4 0 0 16078.05 15542.36 15.95 o 6 0 0 95.88 80.93 13.09 o 8 0 0 292.93 258.97 17.14 o 10 0 0 260.82 262.78 24.75 o 12 0 0 1709.88 1754.49 46.18 o 14 0 0 8.76 -1.43 49.51 o 1 1 0 0.00 42.14 4.67 o 2 1 0 4.87 19.69 6.15 o 3 1 0 10212.23 9838.45 146.62 o 4 1 0 5027.80 4763.29 59.74 o 5 1 0 607.83 613.63 7.08 o 6 1 0 5298.93 5068.21 50.34 o 7 1 0 2803.64 2803.91 29.16 o 8 1 0 1569.53 1558.03 19.04 o 9 1 0 172.52 183.23 22.63 o 10 1 0 40.61 46.06 27.64 o 11 1 0 829.87 752.90 22.97 o 12 1 0 0.29 0.14 52.60 o 13 1 0 82.75 101.04 38.03 o 14 1 0 300.56 308.64 36.77 o 0 2 0 34.23 54.24 6.90 o 1 2 0 933.85 855.97 7.71 o 2 2 0 852.45 976.46 20.35 o 3 2 0 3085.45 3002.78 17.89 o 4 2 0 2016.52 1928.22 17.61 o 5 2 0 739.25 723.79 11.54 o 6 2 0 1340.92 1524.87 11.90 o 7 2 0 232.90 245.91 9.43 o 8 2 0 4043.79 4029.84 43.57 o 9 2 0 1267.73 1323.38 15.83 o 10 2 0 1496.85 1454.04 38.30 o 11 2 0 492.81 438.48 31.30 o 12 2 0 1070.17 1068.57 33.30 o 13 2 0 8.05 -9.77 25.89 o 14 2 0 18.63 40.69 36.66 o 1 3 0 35892.21 32895.26 121.63 o 2 3 0 23232.32 22105.58 162.93 o 3 3 0 1449.75 1351.28 13.54 o 4 3 0 1175.47 1044.41 9.09 o 5 3 0 8213.73 8100.01 42.89 o 6 3 0 1334.92 1421.47 19.44 o 7 3 0 22.95 3.96 9.49 o 8 3 0 2.79 4.26 10.74 o 9 3 0 3.79 -9.69 16.57 o 10 3 0 396.88 390.64 18.77 o 11 3 0 1.59 -5.10 27.58 o 12 3 0 170.42 129.20 37.73 o 13 3 0 12.40 61.11 35.58 o 14 3 0 252.97 259.13 38.75 o 0 4 0 140.17 225.71 9.51 o 1 4 0 29272.74 27440.64 181.94 o 2 4 0 847.81 858.78 9.00 o 3 4 0 1248.44 1292.19 15.50 o 4 4 0 1.34 10.42 12.10 o 5 4 0 1569.72 1597.79 19.11 o 6 4 0 954.85 1138.17 23.15 o 7 4 0 795.87 841.89 13.80 o 8 4 0 13.23 9.85 13.32 o 9 4 0 3.70 5.32 14.69 o 10 4 0 837.62 860.08 15.47 o 11 4 0 1036.26 1089.32 21.37 o 12 4 0 493.68 523.54 36.04 o 13 4 0 308.79 333.84 29.31 o 1 5 0 3226.64 3309.93 26.25 o 2 5 0 939.24 885.45 13.61 o 3 5 0 431.27 397.27 20.16 o 4 5 0 2516.90 2491.86 36.18 o 5 5 0 770.21 784.43 22.47 o 6 5 0 1543.10 1612.62 29.05 o 7 5 0 909.78 874.27 24.10 o 8 5 0 250.27 246.93 15.96 o 9 5 0 648.39 655.98 23.45 o 10 5 0 77.50 70.97 15.82 o 11 5 0 49.10 35.79 17.38 o 12 5 0 0.00 4.15 23.04 o 13 5 0 74.12 82.49 26.48 o 0 6 0 2160.79 2474.08 19.96 o 1 6 0 1428.42 1584.66 11.33 o 2 6 0 321.75 261.49 12.96 o 3 6 0 1040.68 999.99 22.46 o 4 6 0 1025.90 1071.77 16.98 o 5 6 0 156.46 149.37 19.05 o 6 6 0 985.34 1015.24 13.98 o 7 6 0 8.96 14.65 17.28 o 8 6 0 203.81 194.78 18.17 o 9 6 0 377.40 398.89 20.93 o 10 6 0 144.79 151.21 22.24 o 11 6 0 138.89 155.78 35.82 o 12 6 0 3.07 -25.59 25.59 o 13 6 0 356.40 354.80 29.98 o 1 7 0 1532.34 1540.17 17.15 o 2 7 0 355.14 372.11 18.70 o 3 7 0 7538.43 7595.16 56.77 o 4 7 0 62.24 84.99 16.62 o 5 7 0 191.05 195.82 19.04 o 6 7 0 110.96 101.61 19.82 o 7 7 0 24.10 34.99 15.72 o 8 7 0 544.06 581.00 18.24 o 9 7 0 162.64 158.28 19.94 o 10 7 0 29.28 41.82 29.80 o 11 7 0 219.94 217.56 27.85 o 12 7 0 0.39 47.00 19.54 o 0 8 0 2953.03 2973.99 43.44 o 1 8 0 1069.85 1027.04 20.40 o 2 8 0 335.19 355.93 13.75 o 3 8 0 1.22 14.74 16.79 o 4 8 0 1755.28 1699.17 38.52 o 5 8 0 69.55 76.14 20.59 o 6 8 0 1277.16 1264.01 25.93 o 7 8 0 276.16 250.85 26.65 o 8 8 0 0.16 1.27 22.07 o 9 8 0 340.53 364.59 29.91 o 10 8 0 1.50 17.71 17.89 o 11 8 0 769.62 742.77 17.72 o 12 8 0 135.81 171.36 34.87 o 1 9 0 94.91 97.46 9.98 o 2 9 0 387.29 379.57 24.04 o 3 9 0 125.87 107.73 18.31 o 4 9 0 333.45 360.71 21.27 o 5 9 0 2615.45 2482.95 36.33 o 6 9 0 478.27 455.81 26.25 o 7 9 0 851.06 916.64 32.36 o 8 9 0 428.80 461.22 25.65 o 9 9 0 105.89 96.04 15.77 o 10 9 0 44.69 53.65 16.69 o 11 9 0 122.18 97.49 19.68 o 0 10 0 222.91 205.50 11.66 o 1 10 0 275.68 282.01 11.65 o 2 10 0 140.29 146.50 13.84 o 3 10 0 236.96 250.20 23.05 o 4 10 0 826.59 814.75 17.90 o 5 10 0 1548.77 1568.21 30.44 o 6 10 0 334.27 298.18 20.80 o 7 10 0 29.44 27.06 12.22 o 8 10 0 111.51 129.79 13.49 o 9 10 0 44.24 71.65 18.69 o 10 10 0 266.52 286.85 17.81 o 1 11 0 43.75 56.79 13.69 o 2 11 0 686.85 703.89 14.81 o 3 11 0 534.48 549.64 18.63 o 4 11 0 545.83 543.56 22.77 o 5 11 0 20.05 21.89 18.43 o 6 11 0 171.76 166.50 32.43 o 7 11 0 9.34 15.12 12.23 o 8 11 0 35.90 25.88 13.81 o 9 11 0 82.62 50.94 40.94 o 0 12 0 1548.44 1557.28 25.64 o 1 12 0 17.72 27.56 14.81 o 2 12 0 269.57 260.89 22.73 o 3 12 0 29.06 43.49 12.45 o 4 12 0 86.46 88.63 17.39 o 5 12 0 33.86 27.26 19.74 o 6 12 0 126.98 125.53 13.33 o 7 12 0 32.88 23.36 13.69 o 8 12 0 0.46 -3.20 14.49 o 1 13 0 5.69 14.20 12.84 o 2 13 0 243.38 253.02 17.10 o 3 13 0 1.23 -6.03 16.30 o 4 13 0 131.21 126.37 15.32 o 5 13 0 37.73 63.13 20.11 o 6 13 0 324.45 281.17 11.89 o 7 13 0 45.92 38.13 12.21 o 0 14 0 130.68 118.81 10.10 o 1 14 0 2.60 9.73 14.93 o 2 14 0 120.22 119.56 16.42 o 3 14 0 0.14 -7.59 20.75 o 4 14 0 0.05 -6.98 20.82 o 5 14 0 3.50 13.74 25.85 o 1 15 0 5.32 9.73 17.79 o -13 0 1 295.31 284.92 42.61 o -11 0 1 142.86 134.48 46.18 o -9 0 1 296.73 307.05 19.76 o -7 0 1 228.23 257.78 18.09 o -5 0 1 9094.89 8756.01 18.09 o -3 0 1 7236.96 7161.00 12.62 o -1 0 1 251.28 286.58 0.95 o 1 0 1 3013.38 3098.62 39.75 o 3 0 1 7095.92 6859.90 13.33 o 5 0 1 4680.67 5074.94 16.66 o 7 0 1 751.26 576.26 14.28 o 9 0 1 819.82 822.62 23.33 o 11 0 1 306.68 377.51 35.47 o 13 0 1 106.27 76.64 43.08 o -14 1 1 58.35 61.33 33.99 o -13 1 1 146.17 160.73 37.97 o -12 1 1 359.82 353.44 41.65 o -11 1 1 623.17 607.22 38.60 o -10 1 1 250.00 217.84 24.09 o -9 1 1 1876.05 1776.46 95.92 o -8 1 1 129.64 169.96 12.91 o -7 1 1 406.96 411.21 16.62 o -6 1 1 3794.88 3615.27 186.97 o -5 1 1 346.47 326.26 12.50 o -4 1 1 389.72 359.26 6.31 o -3 1 1 781.06 889.45 8.34 o -2 1 1 306.08 331.11 4.76 o -1 1 1 5739.55 5582.32 23.15 o 0 1 1 39.64 3.82 2.38 o 1 1 1 33617.10 28782.37 117.90 o 2 1 1 12147.16 11303.38 56.77 o 3 1 1 17520.31 16832.63 268.73 o 4 1 1 436.64 469.97 7.35 o 5 1 1 2737.13 2846.39 44.03 o 6 1 1 5165.54 5616.45 76.41 o 7 1 1 687.06 658.48 14.95 o 8 1 1 27.40 35.74 13.12 o 9 1 1 1020.52 998.28 15.03 o 10 1 1 965.46 984.45 18.13 o 11 1 1 64.04 59.33 25.23 o 12 1 1 235.45 236.94 34.20 o 13 1 1 496.11 539.26 29.81 o 14 1 1 1.58 10.32 34.36 o -14 2 1 61.55 87.73 35.75 o -13 2 1 767.06 755.86 33.20 o -12 2 1 922.64 851.85 41.06 o -11 2 1 249.16 216.00 33.44 o -10 2 1 304.93 324.55 23.56 o -9 2 1 431.69 404.41 24.87 o -8 2 1 1600.73 1553.15 15.11 o -7 2 1 3310.64 3282.45 17.61 o -6 2 1 1984.30 2099.81 19.16 o -5 2 1 1350.67 1571.69 9.69 o -4 2 1 2126.43 2229.27 9.51 o -3 2 1 782.72 722.54 10.26 o -2 2 1 1087.95 1065.69 12.83 o -1 2 1 13039.58 12245.70 49.09 o 0 2 1 14358.05 13007.63 45.01 o 1 2 1 14186.27 13404.07 76.53 o 2 2 1 12413.17 11858.51 53.58 o 3 2 1 31877.88 29363.74 115.01 o 4 2 1 17057.03 16737.73 133.89 o 5 2 1 6188.93 6085.53 25.92 o 6 2 1 1870.63 2233.06 22.54 o 7 2 1 110.27 117.95 31.54 o 8 2 1 301.46 294.91 11.85 o 9 2 1 325.46 308.80 23.21 o 10 2 1 3.42 24.70 19.47 o 11 2 1 580.93 573.04 24.87 o 12 2 1 128.14 111.90 25.05 o 13 2 1 0.15 -19.69 24.56 o 14 2 1 36.93 51.75 40.90 o -14 3 1 0.25 -7.75 36.77 o -13 3 1 132.24 153.87 25.83 o -12 3 1 127.32 122.79 47.37 o -11 3 1 174.67 159.10 26.79 o -10 3 1 1912.21 1877.38 29.55 o -9 3 1 1672.25 1680.95 18.33 o -8 3 1 836.94 843.60 13.81 o -7 3 1 1712.74 1693.46 14.04 o -6 3 1 207.60 261.02 9.59 o -5 3 1 1092.01 1154.16 19.04 o -4 3 1 196.98 195.33 10.71 o -3 3 1 11.92 53.84 10.07 o -2 3 1 2226.37 2309.50 15.32 o -1 3 1 33226.39 30026.67 136.75 o 0 3 1 43963.20 38483.20 173.40 o 1 3 1 4589.44 4212.20 19.90 o 2 3 1 10828.80 10877.79 58.32 o 3 3 1 2.59 5.36 7.78 o 4 3 1 4462.19 4683.14 41.65 o 5 3 1 4402.76 4485.15 32.30 o 6 3 1 296.69 332.74 14.13 o 7 3 1 907.02 924.41 15.84 o 8 3 1 72.80 103.60 11.32 o 9 3 1 1162.35 1085.08 24.62 o 10 3 1 316.29 352.21 18.24 o 11 3 1 1366.28 1370.87 37.97 o 12 3 1 332.11 296.26 27.75 o 13 3 1 366.48 372.48 48.92 o 14 3 1 44.30 69.26 31.55 o -13 4 1 149.33 154.36 37.10 o -12 4 1 23.80 48.49 28.19 o -11 4 1 2.67 -2.05 17.90 o -10 4 1 62.26 70.69 17.05 o -9 4 1 85.02 85.87 17.13 o -8 4 1 54.64 50.67 11.61 o -7 4 1 7.39 6.19 10.84 o -6 4 1 4148.17 4099.63 30.08 o -5 4 1 3974.00 4043.22 26.04 o -4 4 1 5906.83 5616.92 32.19 o -3 4 1 1131.39 1082.93 15.99 o -2 4 1 5265.70 5644.47 35.02 o -1 4 1 37034.55 35180.61 98.11 o 0 4 1 409.10 412.05 11.23 o 1 4 1 6.62 18.28 10.50 o 2 4 1 21.10 35.96 11.10 o 3 4 1 171.31 192.98 11.35 o 4 4 1 140.48 203.32 12.43 o 5 4 1 2239.84 2149.69 22.72 o 6 4 1 419.36 334.85 19.37 o 7 4 1 1635.63 1722.01 40.46 o 8 4 1 1898.17 1911.32 28.71 o 9 4 1 0.82 1.05 8.09 o 10 4 1 159.70 188.99 32.85 o 11 4 1 23.67 61.01 20.69 o 12 4 1 13.98 0.73 38.44 o 13 4 1 10.95 13.40 31.07 o -13 5 1 17.49 6.94 27.85 o -12 5 1 281.11 259.66 36.77 o -11 5 1 133.08 137.91 21.57 o -10 5 1 1495.69 1453.02 51.89 o -9 5 1 432.78 411.48 12.26 o -8 5 1 0.29 -2.15 17.50 o -7 5 1 1021.34 1052.39 20.44 o -6 5 1 63.96 65.95 17.48 o -5 5 1 7.34 15.92 14.61 o -4 5 1 589.92 612.81 16.90 o -3 5 1 4486.14 4520.84 37.37 o -2 5 1 1563.06 1644.66 18.09 o -1 5 1 390.65 416.36 15.37 o 0 5 1 16502.00 16676.95 124.84 o 1 5 1 7277.53 6934.13 42.58 o 2 5 1 8304.91 8353.56 66.05 o 3 5 1 1428.93 1422.76 16.21 o 4 5 1 1749.51 1711.64 20.37 o 5 5 1 7520.69 8036.16 47.71 o 6 5 1 34.49 51.10 15.03 o 7 5 1 121.59 118.94 10.03 o 8 5 1 1014.85 1030.38 20.77 o 9 5 1 121.15 116.44 14.12 o 10 5 1 0.23 -8.84 16.90 o 11 5 1 77.24 62.85 28.74 o 12 5 1 272.59 234.77 32.43 o 13 5 1 305.35 261.35 50.58 o -13 6 1 1.78 3.75 24.97 o -12 6 1 473.80 452.28 25.68 o -11 6 1 104.09 104.57 19.15 o -10 6 1 7.63 7.38 13.08 o -9 6 1 436.74 405.79 16.13 o -8 6 1 2469.75 2510.71 27.82 o -7 6 1 1825.80 1919.68 37.01 o -6 6 1 1923.24 1954.09 26.53 o -5 6 1 0.04 6.16 13.63 o -4 6 1 29.88 50.25 13.60 o -3 6 1 231.05 241.31 16.18 o -2 6 1 1522.05 1451.26 17.20 o -1 6 1 1474.53 1650.10 29.87 o 0 6 1 9130.61 9146.29 83.55 o 1 6 1 3651.59 3880.93 41.45 o 2 6 1 3134.97 3150.01 26.45 o 3 6 1 140.12 136.78 17.44 o 4 6 1 15517.93 15660.58 50.07 o 5 6 1 104.19 113.02 11.79 o 6 6 1 136.09 155.45 16.35 o 7 6 1 239.90 233.34 14.13 o 8 6 1 1.27 8.53 14.73 o 9 6 1 393.45 400.94 18.69 o 10 6 1 155.78 156.81 20.23 o 11 6 1 65.64 52.53 27.21 o 12 6 1 16.94 69.05 38.36 o 13 6 1 162.06 157.27 33.38 o -12 7 1 232.71 249.24 23.46 o -11 7 1 285.04 279.39 25.59 o -10 7 1 716.21 732.56 29.40 o -9 7 1 114.01 112.87 15.94 o -8 7 1 299.15 326.66 25.99 o -7 7 1 447.75 472.15 22.21 o -6 7 1 17.15 14.79 20.39 o -5 7 1 38.79 53.28 16.73 o -4 7 1 266.38 242.86 17.42 o -3 7 1 1647.69 1630.00 22.36 o -2 7 1 4246.62 4376.69 31.39 o -1 7 1 1339.17 1237.32 20.82 o 0 7 1 107.33 171.86 16.36 o 1 7 1 2082.74 2030.31 22.97 o 2 7 1 312.65 322.90 17.27 o 3 7 1 28.98 23.04 14.78 o 4 7 1 24.81 40.22 18.12 o 5 7 1 1932.66 1892.02 31.69 o 6 7 1 138.93 137.62 16.78 o 7 7 1 62.22 50.48 13.31 o 8 7 1 0.75 1.55 15.10 o 9 7 1 65.47 86.80 16.19 o 10 7 1 720.14 719.40 46.77 o 11 7 1 110.71 127.41 36.18 o 12 7 1 699.79 750.64 49.75 o -12 8 1 160.04 170.73 41.54 o -11 8 1 15.82 22.69 23.79 o -10 8 1 56.88 43.58 28.83 o -9 8 1 126.41 127.91 21.48 o -8 8 1 264.30 210.65 18.10 o -7 8 1 129.50 117.20 25.11 o -6 8 1 50.33 65.74 14.14 o -5 8 1 1426.80 1452.26 26.23 o -4 8 1 2362.71 2420.38 29.72 o -3 8 1 63.25 57.79 21.31 o -2 8 1 965.66 969.06 16.74 o -1 8 1 193.20 194.84 16.47 o 0 8 1 172.93 195.50 14.96 o 1 8 1 167.14 178.58 14.41 o 2 8 1 29.44 42.37 13.45 o 3 8 1 42.40 49.06 13.32 o 4 8 1 436.05 401.29 25.41 o 5 8 1 0.08 17.43 10.94 o 6 8 1 1228.54 1266.88 14.64 o 7 8 1 259.62 267.49 13.71 o 8 8 1 225.49 277.16 19.40 o 9 8 1 277.89 247.63 15.81 o 10 8 1 93.76 98.61 26.42 o 11 8 1 38.91 57.75 18.38 o 12 8 1 101.27 123.30 64.74 o -11 9 1 133.88 115.68 26.70 o -10 9 1 903.21 882.23 27.37 o -9 9 1 43.27 69.54 25.62 o -8 9 1 31.33 11.55 22.73 o -7 9 1 82.83 80.45 30.72 o -6 9 1 747.05 773.37 33.03 o -5 9 1 414.67 456.67 25.60 o -4 9 1 4.55 0.48 21.23 o -3 9 1 11.44 14.62 19.71 o -2 9 1 0.42 -3.20 14.31 o -1 9 1 276.73 240.52 16.60 o 0 9 1 864.23 878.40 21.88 o 1 9 1 599.77 636.24 17.92 o 2 9 1 1344.51 1421.45 20.14 o 3 9 1 375.51 390.11 16.16 o 4 9 1 36.94 47.89 15.97 o 5 9 1 7.70 6.62 11.80 o 6 9 1 2817.57 2759.25 17.53 o 7 9 1 46.66 34.14 13.59 o 8 9 1 73.80 86.12 14.71 o 9 9 1 76.81 86.29 33.92 o 10 9 1 32.86 48.79 29.40 o 11 9 1 8.37 17.53 18.67 o -10 10 1 52.00 50.29 15.80 o -9 10 1 3.13 30.32 21.19 o -8 10 1 370.20 362.73 30.37 o -7 10 1 1486.43 1398.31 34.40 o -6 10 1 285.31 269.49 25.50 o -5 10 1 45.16 35.04 26.31 o -4 10 1 457.37 425.05 24.64 o -3 10 1 98.79 109.62 20.54 o -2 10 1 522.46 511.49 21.05 o -1 10 1 1563.05 1529.59 24.75 o 0 10 1 73.92 67.52 12.58 o 1 10 1 268.95 287.36 16.18 o 2 10 1 172.70 202.68 17.42 o 3 10 1 198.37 202.29 15.53 o 4 10 1 2088.94 2181.93 25.45 o 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