#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210777.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_2210777_Fobs loop_ _publ_author_name 'Kooijman, Huub' _publ_section_title ; Hexakis(N-methyl-1H-imidazole-\kN^3^)manganese(II) dibromide dihydrate ; _journal_coeditor_code SG2063 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2681 _journal_page_last m2682 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.993 _cell_angle_gamma 90.000 _cell_length_a 8.1137 _cell_length_b 13.6259 _cell_length_c 16.0570 _exptl_crystal_F_000 758.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file sg2063Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3265A 310804 K-CCD 150K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.16 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 3273.78 3197.00 44.19 o 2 0 0 17096.34 16535.25 218.82 o 3 0 0 1123.38 959.43 11.49 o 4 0 0 4211.85 3820.52 61.80 o 5 0 0 2320.84 2216.50 33.96 o 6 0 0 65.56 67.35 3.98 o 7 0 0 2083.02 2194.11 73.68 o 8 0 0 539.70 606.50 18.17 o 9 0 0 314.73 299.50 17.74 o 1 1 0 4528.83 4544.92 40.79 o 2 1 0 827.91 902.35 7.38 o 3 1 0 3524.75 3585.99 29.66 o 4 1 0 1183.46 1268.32 12.95 o 5 1 0 825.37 836.87 8.49 o 6 1 0 2428.03 2482.66 24.68 o 7 1 0 192.10 199.24 5.26 o 8 1 0 531.14 522.85 10.94 o 9 1 0 9.75 8.31 6.43 o 0 2 0 256.19 294.13 4.92 o 1 2 0 1113.99 1165.74 10.76 o 2 2 0 1118.83 1156.62 9.49 o 3 2 0 1376.87 1378.97 10.81 o 4 2 0 3981.65 4104.97 34.11 o 5 2 0 39.85 34.98 2.57 o 6 2 0 521.04 536.62 8.34 o 7 2 0 248.32 255.89 6.28 o 8 2 0 0.76 0.43 4.30 o 9 2 0 243.95 226.56 10.60 o 1 3 0 16089.64 15975.56 144.79 o 2 3 0 5135.05 5254.96 52.03 o 3 3 0 3569.80 3393.82 31.33 o 4 3 0 767.52 703.13 8.18 o 5 3 0 2277.37 2322.10 23.79 o 6 3 0 1363.28 1350.88 15.15 o 7 3 0 434.47 406.14 7.60 o 8 3 0 323.95 309.36 9.81 o 9 3 0 2.27 6.64 7.13 o 0 4 0 11557.95 11098.59 178.36 o 1 4 0 2550.16 2474.42 22.38 o 2 4 0 17737.89 17725.21 199.29 o 3 4 0 48.99 28.48 2.44 o 4 4 0 757.56 749.73 9.45 o 5 4 0 7486.77 7554.88 88.48 o 6 4 0 795.45 790.36 9.71 o 7 4 0 142.07 156.75 7.46 o 8 4 0 187.54 171.03 7.62 o 9 4 0 1342.25 1324.62 33.09 o 1 5 0 2868.42 2706.21 26.52 o 2 5 0 1148.87 1290.81 14.70 o 3 5 0 724.89 625.67 5.90 o 4 5 0 2586.92 2535.89 27.45 o 5 5 0 1113.73 1059.94 14.64 o 6 5 0 862.79 828.10 10.18 o 7 5 0 349.84 330.61 10.60 o 8 5 0 411.64 418.38 11.19 o 9 5 0 68.44 63.94 8.25 o 0 6 0 13.87 33.83 1.95 o 1 6 0 262.49 260.17 4.63 o 2 6 0 608.73 547.06 6.59 o 3 6 0 1151.39 1240.01 14.55 o 4 6 0 245.48 259.48 4.22 o 5 6 0 917.72 888.76 9.94 o 6 6 0 1701.38 1615.75 20.27 o 7 6 0 204.05 198.37 10.12 o 8 6 0 22.88 20.83 6.83 o 9 6 0 120.87 108.04 9.41 o 1 7 0 1059.06 878.56 10.22 o 2 7 0 3080.80 3172.44 33.26 o 3 7 0 2554.76 2540.27 36.02 o 4 7 0 2704.45 2642.41 30.43 o 5 7 0 455.89 440.05 6.19 o 6 7 0 1163.73 1197.38 22.31 o 7 7 0 9.48 5.63 5.55 o 8 7 0 541.70 530.56 15.58 o 9 7 0 9.15 16.11 10.30 o 0 8 0 14000.95 13647.79 255.90 o 1 8 0 390.54 447.64 4.82 o 2 8 0 2927.04 2967.67 32.68 o 3 8 0 5210.08 5306.61 65.21 o 4 8 0 5976.90 5985.25 63.69 o 5 8 0 531.81 489.21 9.46 o 6 8 0 192.80 173.00 7.34 o 7 8 0 2102.71 2144.50 34.30 o 8 8 0 153.26 148.77 14.06 o 1 9 0 830.81 752.84 7.50 o 2 9 0 1314.81 1375.74 19.23 o 3 9 0 1080.56 1037.77 12.45 o 4 9 0 448.60 430.20 9.75 o 5 9 0 1134.47 1058.31 18.95 o 6 9 0 380.41 353.14 9.46 o 7 9 0 66.06 78.55 8.65 o 8 9 0 91.41 91.60 9.69 o 0 10 0 2962.68 2874.62 42.73 o 1 10 0 1219.64 1255.22 14.68 o 2 10 0 81.74 94.40 3.22 o 3 10 0 943.74 991.12 13.88 o 4 10 0 156.25 139.54 4.65 o 5 10 0 2.69 -2.53 4.73 o 6 10 0 38.90 39.34 5.85 o 7 10 0 352.78 319.93 10.29 o 8 10 0 67.39 64.66 10.11 o 1 11 0 2700.69 2754.87 32.76 o 2 11 0 322.55 349.27 5.90 o 3 11 0 1086.92 1080.52 15.09 o 4 11 0 660.51 642.39 13.66 o 5 11 0 218.84 229.02 11.42 o 6 11 0 918.65 911.03 21.03 o 7 11 0 34.21 33.55 8.98 o 0 12 0 5408.09 5378.51 96.61 o 1 12 0 1638.90 1628.12 23.96 o 2 12 0 6936.63 6979.06 90.92 o 3 12 0 268.06 255.61 8.17 o 4 12 0 594.10 585.28 12.17 o 5 12 0 819.19 827.96 15.72 o 6 12 0 226.77 226.94 9.34 o 7 12 0 206.67 179.37 12.63 o 1 13 0 366.34 374.68 8.03 o 2 13 0 150.55 152.87 7.27 o 3 13 0 633.11 613.90 13.67 o 4 13 0 31.89 39.22 8.74 o 5 13 0 119.20 136.56 17.28 o 6 13 0 204.73 205.92 13.76 o 0 14 0 125.10 111.33 9.61 o 1 14 0 504.18 517.33 14.45 o 2 14 0 440.76 445.54 9.91 o 3 14 0 134.91 152.32 7.68 o 4 14 0 16.75 13.83 8.31 o 5 14 0 223.65 223.05 10.75 o 6 14 0 226.85 221.03 26.48 o 1 15 0 2834.02 2873.39 49.79 o 2 15 0 141.26 132.09 11.50 o 3 15 0 598.54 610.97 15.88 o 4 15 0 352.12 342.29 17.91 o 5 15 0 357.26 342.39 15.52 o 0 16 0 3055.98 3114.65 91.25 o 1 16 0 0.32 7.44 7.72 o 2 16 0 516.60 570.82 21.68 o 3 16 0 768.42 785.50 22.86 o 4 16 0 1073.38 999.72 35.39 o 1 17 0 92.94 87.57 9.37 o 2 17 0 4.15 15.47 9.57 o -10 1 1 141.00 104.52 31.11 o -9 1 1 1960.11 2024.59 49.58 o -8 1 1 60.62 63.27 4.45 o -7 1 1 19.60 20.43 3.31 o -6 1 1 3479.65 3441.11 41.12 o -5 1 1 4334.99 4411.85 44.14 o -4 1 1 2320.47 2502.08 24.44 o -3 1 1 80.48 92.76 1.48 o -2 1 1 1344.03 1290.97 11.48 o -1 1 1 759.42 855.75 7.00 o 0 1 1 1695.97 1696.15 24.56 o 1 1 1 6714.66 6731.85 64.22 o 2 1 1 20327.48 20070.37 206.25 o 3 1 1 57.65 42.71 1.21 o 4 1 1 75.64 81.37 1.73 o 5 1 1 3807.22 3695.38 43.54 o 6 1 1 1785.86 1751.63 21.77 o 7 1 1 938.70 955.67 13.35 o 8 1 1 783.74 811.77 18.24 o 9 1 1 459.90 461.15 13.25 o -9 2 1 122.75 122.44 8.00 o -8 2 1 3170.55 3257.37 69.34 o -7 2 1 661.18 643.86 9.68 o -6 2 1 1089.08 1095.46 11.02 o -5 2 1 679.56 600.43 7.50 o -4 2 1 194.40 217.90 4.13 o -3 2 1 8395.13 8116.01 68.88 o -2 2 1 125.82 147.24 2.46 o -1 2 1 336.48 353.69 3.01 o 0 2 1 602.90 624.69 5.11 o 1 2 1 12738.03 12676.12 103.76 o 2 2 1 22734.81 22330.28 220.53 o 3 2 1 3455.72 3343.05 26.60 o 4 2 1 3269.24 3120.37 29.64 o 5 2 1 2.60 4.41 1.64 o 6 2 1 4443.43 4470.38 52.62 o 7 2 1 495.55 453.14 9.64 o 8 2 1 1909.78 1980.81 41.66 o 9 2 1 145.37 167.15 14.21 o -9 3 1 131.00 133.87 11.74 o -8 3 1 831.70 837.48 21.51 o -7 3 1 1459.31 1524.43 21.56 o -6 3 1 627.10 648.25 7.77 o -5 3 1 230.00 247.21 4.42 o -4 3 1 17331.24 18361.45 173.15 o -3 3 1 2121.17 2051.59 16.66 o -2 3 1 5504.94 5527.57 44.69 o -1 3 1 6895.89 7106.64 63.66 o 0 3 1 5387.93 5274.19 50.44 o 1 3 1 990.36 1041.77 8.07 o 2 3 1 992.41 1050.65 9.71 o 3 3 1 5642.10 5520.69 49.58 o 4 3 1 5894.14 6367.77 70.86 o 5 3 1 239.04 233.54 3.73 o 6 3 1 62.52 61.52 2.41 o 7 3 1 2868.20 2844.65 46.83 o 8 3 1 24.82 21.78 5.72 o 9 3 1 8.97 -0.82 7.98 o -9 4 1 66.37 62.70 11.00 o -8 4 1 64.16 55.54 6.99 o -7 4 1 2.29 9.52 3.61 o -6 4 1 148.63 138.76 3.81 o -5 4 1 6.10 8.04 2.21 o -4 4 1 271.58 309.43 3.60 o -3 4 1 1439.17 1603.58 13.06 o -2 4 1 0.00 6.32 1.17 o -1 4 1 772.43 879.97 11.10 o 0 4 1 6.96 8.31 0.97 o 1 4 1 1036.53 1055.85 9.24 o 2 4 1 1907.51 1834.45 16.09 o 3 4 1 204.12 230.95 2.70 o 4 4 1 168.14 171.63 2.55 o 5 4 1 242.30 300.36 5.12 o 6 4 1 5.47 17.40 3.41 o 7 4 1 74.89 64.53 4.13 o 8 4 1 60.17 52.69 7.00 o 9 4 1 15.01 16.55 7.70 o -9 5 1 495.60 490.91 23.92 o -8 5 1 698.50 674.74 15.05 o -7 5 1 2416.64 2456.61 37.33 o -6 5 1 727.32 661.90 10.65 o -5 5 1 3.29 5.57 3.27 o -4 5 1 6236.40 6150.85 55.76 o -3 5 1 802.95 787.87 8.76 o -2 5 1 91.23 87.10 1.94 o -1 5 1 7048.75 7008.18 66.60 o 0 5 1 16213.05 15580.44 183.48 o 1 5 1 57.86 53.37 1.50 o 2 5 1 541.55 521.61 6.32 o 3 5 1 10735.93 11250.44 135.53 o 4 5 1 1008.01 884.66 10.78 o 5 5 1 1502.07 1491.34 14.79 o 6 5 1 51.06 57.91 3.96 o 7 5 1 2228.99 2278.43 35.61 o 8 5 1 11.10 14.52 7.05 o 9 5 1 5.67 6.63 8.57 o -9 6 1 90.55 95.08 8.63 o -8 6 1 1372.94 1323.84 25.05 o -7 6 1 322.16 327.16 7.18 o -6 6 1 323.21 309.71 5.88 o -5 6 1 1402.02 1399.55 14.81 o -4 6 1 72.15 72.42 2.00 o -3 6 1 9900.98 10453.87 100.48 o -2 6 1 1717.08 1927.81 19.96 o -1 6 1 13955.92 13950.89 155.27 o 0 6 1 3078.00 3117.06 38.92 o 1 6 1 8683.28 8578.33 83.16 o 2 6 1 3323.66 3072.76 31.43 o 3 6 1 3192.11 3251.22 37.11 o 4 6 1 4112.95 4109.94 51.75 o 5 6 1 627.06 625.26 9.57 o 6 6 1 4017.82 4093.25 54.18 o 7 6 1 74.60 89.29 7.82 o 8 6 1 1327.44 1327.64 39.17 o 9 6 1 23.12 27.21 10.99 o -9 7 1 543.15 468.46 23.13 o -8 7 1 29.55 45.56 9.01 o -7 7 1 74.50 82.79 5.70 o -6 7 1 2363.13 2415.13 31.09 o -5 7 1 601.59 568.59 8.27 o -4 7 1 111.73 127.53 2.50 o -3 7 1 3231.35 3573.48 45.12 o -2 7 1 4094.79 4105.10 50.29 o -1 7 1 970.18 921.80 8.39 o 0 7 1 27.33 29.53 2.27 o 1 7 1 899.96 776.86 7.20 o 2 7 1 2094.26 2027.69 24.39 o 3 7 1 801.02 837.52 9.91 o 4 7 1 2.78 1.99 1.86 o 5 7 1 3679.71 3755.67 41.72 o 6 7 1 1329.03 1310.26 19.18 o 7 7 1 227.92 218.93 12.46 o 8 7 1 206.57 213.04 14.17 o -8 8 1 69.29 51.37 7.67 o -7 8 1 79.10 86.27 6.34 o -6 8 1 7.24 8.84 4.72 o -5 8 1 42.58 45.08 3.27 o -4 8 1 236.93 220.60 5.77 o -3 8 1 6.01 12.54 2.18 o -2 8 1 52.31 52.05 2.79 o -1 8 1 3.69 4.41 1.52 o 0 8 1 292.50 345.64 4.02 o 1 8 1 53.16 60.92 2.33 o 2 8 1 598.73 604.44 7.47 o 3 8 1 137.79 131.30 2.80 o 4 8 1 138.38 127.21 3.29 o 5 8 1 0.57 -3.86 3.86 o 6 8 1 89.75 83.19 6.82 o 7 8 1 0.37 0.43 7.24 o 8 8 1 104.37 109.03 11.07 o -8 9 1 30.83 28.22 7.44 o -7 9 1 7.48 20.94 5.64 o -6 9 1 2735.52 2587.17 42.32 o -5 9 1 926.10 921.68 14.14 o -4 9 1 1448.72 1446.16 21.67 o -3 9 1 378.96 388.64 5.77 o -2 9 1 9003.30 8995.02 107.31 o -1 9 1 90.52 100.13 2.41 o 0 9 1 836.60 819.99 8.31 o 1 9 1 2825.74 2714.63 26.92 o 2 9 1 8494.39 8726.38 88.45 o 3 9 1 290.19 272.55 4.73 o 4 9 1 920.82 911.23 14.52 o 5 9 1 3073.67 3056.75 43.69 o 6 9 1 583.01 575.13 12.79 o 7 9 1 366.32 342.57 13.48 o 8 9 1 311.31 284.62 14.18 o -8 10 1 710.73 678.02 25.11 o -7 10 1 811.75 776.75 15.79 o -6 10 1 845.44 826.01 15.52 o -5 10 1 437.59 468.29 9.17 o -4 10 1 637.34 609.23 9.50 o -3 10 1 767.18 771.76 10.11 o -2 10 1 1400.23 1427.65 16.29 o -1 10 1 2922.98 2825.48 46.16 o 0 10 1 600.25 536.00 7.12 o 1 10 1 4562.30 4554.83 49.59 o 2 10 1 2337.84 2274.55 26.86 o 3 10 1 14.35 15.68 2.89 o 4 10 1 3253.20 3410.31 71.60 o 5 10 1 106.29 112.99 5.73 o 6 10 1 1919.84 1948.97 29.52 o 7 10 1 16.11 17.92 7.04 o -7 11 1 759.79 709.86 17.32 o -6 11 1 195.41 209.77 9.67 o -5 11 1 265.90 251.93 9.11 o -4 11 1 2743.52 2754.94 37.09 o -3 11 1 306.19 290.32 6.05 o -2 11 1 21.36 22.59 2.70 o -1 11 1 763.78 751.70 15.77 o 0 11 1 958.14 942.01 16.55 o 1 11 1 68.60 66.54 3.24 o 2 11 1 4.39 2.16 2.99 o 3 11 1 3011.87 2956.30 36.46 o 4 11 1 1682.27 1673.49 27.28 o 5 11 1 4.42 11.40 5.17 o 6 11 1 3.80 5.28 6.97 o 7 11 1 356.09 320.00 16.26 o -7 12 1 2.16 -14.01 14.69 o -6 12 1 2.22 12.07 11.11 o -5 12 1 497.36 448.93 13.01 o -4 12 1 4.73 7.09 4.22 o -3 12 1 811.37 803.38 13.80 o -2 12 1 7.46 30.99 7.40 o -1 12 1 3.85 -0.09 4.33 o 0 12 1 21.03 30.08 6.93 o 1 12 1 109.85 99.13 3.81 o 2 12 1 61.98 69.02 4.53 o 3 12 1 450.98 448.72 8.95 o 4 12 1 106.30 97.86 6.05 o 5 12 1 22.46 21.66 5.63 o 6 12 1 160.50 158.15 11.23 o 7 12 1 1.02 13.65 12.26 o -6 13 1 50.13 75.86 11.92 o -5 13 1 119.44 129.87 7.78 o -4 13 1 1968.87 2011.69 37.66 o -3 13 1 375.96 377.20 8.75 o -2 13 1 639.99 618.97 10.70 o -1 13 1 635.17 604.74 10.28 o 0 13 1 3062.66 3046.17 52.34 o 1 13 1 95.93 95.23 5.60 o 2 13 1 46.14 45.14 5.08 o 3 13 1 2979.86 3027.23 49.56 o 4 13 1 288.73 278.98 11.77 o 5 13 1 100.95 103.66 6.95 o 6 13 1 18.43 10.79 8.36 o -6 14 1 387.69 331.88 15.34 o -5 14 1 449.12 488.87 16.87 o -4 14 1 290.00 274.84 13.36 o -3 14 1 995.98 1043.14 19.82 o -2 14 1 248.16 238.75 7.48 o -1 14 1 581.58 553.75 11.54 o 0 14 1 70.19 79.40 7.63 o 1 14 1 1674.98 1778.83 30.30 o 2 14 1 681.76 687.78 14.36 o 3 14 1 359.78 380.11 15.00 o 4 14 1 1048.65 1088.10 36.27 o 5 14 1 89.18 80.18 8.95 o -5 15 1 146.20 135.59 13.36 o -4 15 1 6.87 5.64 10.45 o -3 15 1 66.89 83.75 7.91 o -2 15 1 604.46 576.70 13.95 o -1 15 1 98.60 102.07 7.02 o 0 15 1 12.53 26.88 7.64 o 1 15 1 465.45 489.03 17.41 o 2 15 1 419.64 413.73 11.97 o 3 15 1 1.69 2.09 8.59 o 4 15 1 2.26 -0.94 8.45 o 5 15 1 503.50 472.08 20.84 o -4 16 1 105.49 104.51 10.43 o -3 16 1 9.82 3.69 9.74 o -2 16 1 0.42 4.99 8.06 o -1 16 1 6.00 5.46 8.65 o 0 16 1 6.68 25.73 10.73 o 1 16 1 25.64 12.55 7.85 o 2 16 1 85.46 91.70 8.45 o 3 16 1 8.81 21.85 9.22 o 4 16 1 51.55 46.89 15.10 o -2 17 1 1382.19 1460.63 42.69 o -1 17 1 77.15 67.41 9.48 o 0 17 1 172.95 195.33 11.30 o 1 17 1 301.87 300.43 20.96 o 2 17 1 1142.09 1197.88 97.79 o -10 0 2 10.79 34.10 33.13 o -9 0 2 13.22 -0.24 10.99 o -8 0 2 2514.76 2750.10 61.41 o -7 0 2 1985.21 2026.20 62.93 o -6 0 2 3873.39 3813.92 57.21 o -5 0 2 941.98 1051.49 18.11 o -4 0 2 17205.90 16497.97 245.24 o -3 0 2 889.28 855.22 11.95 o -2 0 2 36161.82 36040.38 1815.79 o -1 0 2 17049.67 15934.72 729.91 o 0 0 2 16981.59 16203.35 285.50 o 1 0 2 1682.43 1676.09 28.49 o 2 0 2 5296.96 5484.72 72.22 o 3 0 2 25405.47 24796.45 317.90 o 4 0 2 213.40 294.29 5.52 o 5 0 2 2418.93 2454.83 29.70 o 6 0 2 503.21 555.73 14.75 o 7 0 2 1836.23 1834.32 62.76 o 8 0 2 8.65 12.90 7.61 o 9 0 2 52.39 60.36 19.29 o -10 1 2 167.68 160.25 14.16 o -9 1 2 22.67 14.78 7.13 o -8 1 2 91.56 107.69 7.45 o -7 1 2 1040.84 1050.35 18.70 o -6 1 2 66.90 76.32 2.46 o -5 1 2 2787.35 2813.10 28.40 o -4 1 2 28.94 37.14 1.39 o -3 1 2 7305.55 7613.29 61.81 o -2 1 2 191.46 214.51 2.28 o -1 1 2 889.84 852.53 7.24 o 0 1 2 2533.85 2509.96 21.26 o 1 1 2 12950.94 12887.02 141.16 o 2 1 2 16661.37 16330.72 158.13 o 3 1 2 90.12 118.05 1.97 o 4 1 2 10568.90 10711.12 104.68 o 5 1 2 2.47 3.79 1.56 o 6 1 2 935.97 921.04 13.24 o 7 1 2 154.96 150.30 6.17 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