#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/82/2208262.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_2208262_Fobs loop_ _publ_author_name 'Zhang, Hui' 'Chen, Pu' 'Fang, Liang' _publ_section_title ; Hexaimidazolium tetrachloromanganate(II) hexachloromanganate(II) ; _journal_coeditor_code BT2012 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m658 _journal_page_last m660 _journal_volume 62 _journal_year 2006 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.1117 _cell_length_b 12.1117 _cell_length_c 24.4746 _exptl_crystal_F_000 1768.00 _reflns_d_resolution_high 0.7473 _[local]_cod_data_source_file bt2012Isup2.hkl _[local]_cod_data_source_block I loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 49184.68 47778.02 937.68 o 2 2 0 194947.80 155484.06 3239.24 o -2 4 0 13756.81 14491.04 303.65 o 0 4 0 177743.53 156915.55 3051.03 o 2 4 0 85735.49 80929.05 1586.52 o 4 4 0 111355.38 108300.70 2122.96 o -4 6 0 87569.09 88739.56 1752.57 o -2 6 0 4583.59 4469.77 119.33 o 0 6 0 78724.11 77846.38 1534.77 o 2 6 0 40059.11 41302.91 829.93 o 4 6 0 67424.51 67080.77 1333.93 o 6 6 0 7488.67 6973.82 197.93 o -6 8 0 7.00 -35.73 59.92 o -4 8 0 10055.04 9609.78 251.25 o -2 8 0 30433.72 31104.92 643.69 o 0 8 0 57401.13 58132.27 1164.33 o 2 8 0 8786.40 9068.56 218.46 o 4 8 0 12655.46 12706.38 311.99 o 6 8 0 7164.13 6574.21 222.96 o 8 8 0 4311.08 3968.23 198.18 o -8 10 0 13033.21 12126.66 446.59 o -6 10 0 6243.19 6490.84 231.21 o -4 10 0 39173.10 39185.31 944.79 o -2 10 0 25072.54 25042.60 624.60 o 0 10 0 54019.29 52229.80 1347.75 o 2 10 0 11052.59 11124.26 318.59 o 4 10 0 4423.65 4566.54 180.46 o 6 10 0 31923.46 31353.19 775.49 o 8 10 0 5518.25 4446.77 222.30 o 10 10 0 12017.88 11496.82 435.05 o -10 12 0 434.86 424.61 162.00 o -8 12 0 3811.56 3702.83 328.87 o -6 12 0 1285.53 1237.84 131.45 o -4 12 0 4498.24 4630.35 344.06 o -2 12 0 122.55 140.57 91.48 o 0 12 0 5344.90 5555.90 236.77 o 2 12 0 2257.24 2084.49 151.39 o 4 12 0 3607.14 3692.95 258.80 o 6 12 0 4001.56 4501.86 287.78 o 8 12 0 593.61 368.19 155.88 o 10 12 0 1748.18 1633.45 174.67 o -8 14 0 3231.51 2914.97 239.81 o -6 14 0 3605.84 3279.40 240.50 o -4 14 0 6790.33 6728.17 482.94 o -2 14 0 2138.35 2069.68 184.98 o 0 14 0 15451.60 15666.54 560.11 o 2 14 0 10322.70 10146.04 413.45 o 4 14 0 8111.78 8077.58 321.84 o 6 14 0 4860.82 4708.92 280.96 o 8 14 0 1239.48 1214.35 193.57 o -2 16 0 333.90 320.31 127.44 o 0 16 0 2195.23 2369.16 266.09 o 2 16 0 1710.70 1875.67 194.72 o 0 1 1 3105.74 15.24 5.03 o -1 2 1 21.43 31.36 7.38 o 1 2 1 4116.37 4142.53 60.60 o -2 3 1 11827.46 12448.19 189.59 o 0 3 1 1151.55 837.87 23.57 o 2 3 1 12702.56 13026.44 198.34 o -3 4 1 3587.72 3422.97 83.71 o -1 4 1 62918.83 62530.97 869.41 o 1 4 1 69920.70 70976.45 1051.67 o 3 4 1 2282.30 2467.24 54.26 o -4 5 1 13064.06 12994.62 207.06 o -2 5 1 233.43 320.19 24.38 o 0 5 1 51194.69 54144.12 758.00 o 2 5 1 31.38 24.78 23.21 o 4 5 1 1.09 1.19 22.90 o -5 6 1 12461.62 13048.96 214.24 o -3 6 1 5802.68 5649.04 102.61 o -1 6 1 7071.15 7306.86 125.57 o 1 6 1 16063.98 16487.72 246.62 o 3 6 1 7512.49 7435.72 126.94 o 5 6 1 2178.65 2276.50 73.31 o -6 7 1 284.93 321.38 47.92 o -4 7 1 8.18 -4.01 30.97 o -2 7 1 8066.93 8076.76 136.86 o 0 7 1 34.76 83.84 28.19 o 2 7 1 5482.16 5423.19 103.65 o 4 7 1 54.41 40.37 32.71 o 6 7 1 229.10 255.80 46.84 o -7 8 1 667.46 681.02 64.37 o -5 8 1 1473.83 1688.67 82.12 o -3 8 1 68.29 20.68 33.57 o -1 8 1 1.65 20.85 30.76 o 1 8 1 53.59 86.91 32.77 o 3 8 1 913.83 1087.26 50.28 o 5 8 1 6316.99 6036.17 138.40 o 7 8 1 516.87 606.78 66.50 o -8 9 1 678.03 532.24 75.78 o -6 9 1 4545.55 4390.56 127.20 o -4 9 1 6185.55 5689.72 142.86 o -2 9 1 552.89 603.03 50.57 o 0 9 1 772.14 725.49 43.66 o 2 9 1 7001.23 7143.23 138.03 o 4 9 1 4690.44 4124.38 143.58 o 6 9 1 6331.78 5995.69 151.74 o 8 9 1 13.54 -60.52 60.52 o -9 10 1 4715.71 4394.46 167.45 o -7 10 1 0.61 11.03 60.51 o -5 10 1 6433.67 6143.47 161.04 o -3 10 1 272.71 333.42 57.46 o -1 10 1 376.60 364.83 49.23 o 1 10 1 13679.47 13956.28 257.32 o 3 10 1 2948.66 2871.68 92.72 o 5 10 1 3551.63 3591.50 115.68 o 7 10 1 60.87 -32.21 53.77 o 9 10 1 38.98 12.58 62.12 o -10 11 1 950.82 906.89 90.46 o -8 11 1 140.93 186.97 69.80 o -6 11 1 37.86 23.91 58.66 o -4 11 1 4132.32 4087.02 134.59 o -2 11 1 1283.40 1300.15 81.78 o 0 11 1 1155.21 1165.02 79.75 o 2 11 1 0.46 -38.52 45.68 o 4 11 1 287.26 306.55 66.31 o 6 11 1 24.68 44.32 58.25 o 8 11 1 355.63 429.25 75.11 o 10 11 1 207.35 326.90 98.72 o -9 12 1 251.16 275.25 73.45 o -7 12 1 1047.72 1274.94 96.27 o -5 12 1 210.07 172.95 60.96 o -3 12 1 52.89 47.35 61.52 o -1 12 1 29.59 15.56 60.96 o 1 12 1 1156.61 1196.87 76.79 o 3 12 1 1772.43 1554.22 98.53 o 5 12 1 3.10 -0.17 62.45 o 7 12 1 1435.40 1449.22 112.92 o 9 12 1 154.15 223.67 81.78 o -8 13 1 86.12 51.51 82.42 o -6 13 1 454.83 306.03 84.94 o -4 13 1 1198.15 1289.21 94.35 o -2 13 1 182.24 108.89 66.83 o 0 13 1 87.66 -25.29 61.17 o 2 13 1 22.09 35.99 62.70 o 4 13 1 354.88 507.20 75.95 o 6 13 1 1000.78 1094.00 89.37 o 8 13 1 51.84 -2.68 120.47 o -7 14 1 45.42 -49.27 76.09 o -5 14 1 1013.94 1181.71 111.70 o -3 14 1 2317.54 2266.20 122.76 o -1 14 1 1056.70 1043.12 88.61 o 1 14 1 1575.88 1604.92 125.45 o 3 14 1 0.47 -48.55 70.15 o 5 14 1 1436.32 1622.65 107.49 o 7 14 1 1204.76 1046.20 113.48 o -6 15 1 300.41 301.71 98.84 o -4 15 1 1394.50 1590.35 156.08 o -2 15 1 59.53 23.29 75.04 o 0 15 1 793.09 691.02 101.47 o 2 15 1 105.29 112.02 82.82 o 4 15 1 27.70 22.85 76.16 o 6 15 1 1514.15 2022.78 442.68 o -1 16 1 95.05 10.53 80.87 o 1 16 1 120.38 255.76 90.93 o 1 1 2 41767.64 44821.04 601.73 o 0 2 2 48.67 24.89 7.86 o 2 2 2 7586.14 8813.46 137.00 o -1 3 2 11665.27 12090.68 184.08 o 1 3 2 225.18 332.51 23.51 o 3 3 2 3313.53 3128.71 78.50 o -2 4 2 2131.60 2264.91 46.64 o 0 4 2 11115.75 10894.22 158.77 o 2 4 2 10896.70 11354.10 166.16 o 4 4 2 1197.13 1197.55 42.05 o -3 5 2 17125.88 18075.00 276.56 o -1 5 2 10902.69 11531.52 182.20 o 1 5 2 46817.72 47546.16 667.79 o 3 5 2 35657.34 36270.32 534.27 o 5 5 2 108583.13 106990.23 1535.36 o -4 6 2 2321.46 2280.41 81.28 o -2 6 2 9398.14 9576.15 153.32 o 0 6 2 631.97 769.33 35.55 o 2 6 2 2422.13 2584.69 60.13 o 4 6 2 855.90 1073.93 46.95 o 6 6 2 13.49 17.00 31.08 o -5 7 2 3438.78 3365.08 89.83 o -3 7 2 3749.61 3759.71 80.25 o -1 7 2 251.00 225.27 33.54 o 1 7 2 4897.17 5112.93 96.69 o 3 7 2 1006.33 1133.47 47.92 o 5 7 2 8521.65 8601.42 178.31 o 7 7 2 379.68 301.84 55.57 o -6 8 2 319.70 328.11 54.54 o -4 8 2 811.00 914.61 59.12 o -2 8 2 209.52 224.91 37.76 o 0 8 2 1545.65 1601.62 67.23 o 2 8 2 132.50 152.65 35.01 o 4 8 2 22.89 -37.06 37.06 o 6 8 2 2449.33 2339.53 88.14 o 8 8 2 26.33 24.85 55.66 o -7 9 2 537.72 549.43 68.65 o -5 9 2 10280.78 9898.94 208.86 o -3 9 2 12760.56 12141.35 275.12 o -1 9 2 20703.26 20912.02 341.23 o 1 9 2 17579.09 18156.38 281.28 o 3 9 2 487.18 598.54 51.15 o 5 9 2 22235.34 22216.38 398.51 o 7 9 2 7093.67 7367.70 307.00 o 9 9 2 10572.92 9908.00 271.99 o -8 10 2 55.63 11.68 66.66 o -6 10 2 54.47 62.85 56.40 o -4 10 2 2085.45 1990.19 96.70 o -2 10 2 253.77 253.42 55.64 o 0 10 2 1143.39 1104.61 65.71 o 2 10 2 9.29 16.94 45.72 o 4 10 2 555.99 631.36 63.58 o 6 10 2 0.04 25.67 53.66 o 8 10 2 182.28 267.97 69.25 o 10 10 2 290.04 222.57 83.56 o -9 11 2 4866.90 4857.79 172.25 o -7 11 2 1047.51 985.03 87.91 o -5 11 2 5104.30 5281.25 169.35 o -3 11 2 2596.82 2601.37 107.71 o -1 11 2 78.90 111.27 51.11 o 1 11 2 2625.55 2763.69 100.53 o 3 11 2 668.68 857.55 78.02 o 5 11 2 4991.19 5337.44 154.23 o 7 11 2 1019.24 1192.75 89.44 o 9 11 2 401.83 468.19 94.15 o 11 11 2 32.32 44.24 66.93 o -10 12 2 65.50 74.10 66.42 o -8 12 2 126.55 129.04 63.13 o -6 12 2 313.07 286.92 83.20 o -4 12 2 7.28 -0.32 56.68 o -2 12 2 50.60 90.39 65.21 o 0 12 2 1103.81 1224.90 81.80 o 2 12 2 161.07 117.24 61.95 o 4 12 2 241.30 246.45 67.83 o 6 12 2 1148.79 1208.01 92.24 o 8 12 2 145.00 122.11 80.87 o 10 12 2 64.99 46.61 76.00 o -9 13 2 1111.63 1131.79 110.30 o -7 13 2 346.83 291.03 88.38 o -5 13 2 1998.55 2007.46 123.36 o -3 13 2 76.42 132.88 66.36 o -1 13 2 30.12 51.32 67.36 o 1 13 2 3398.96 3463.81 157.60 o 3 13 2 1300.76 1236.49 92.84 o 5 13 2 5675.22 5635.31 180.24 o 7 13 2 726.70 934.80 101.36 o 9 13 2 921.40 888.33 107.63 o -8 14 2 0.15 -49.28 90.13 o -6 14 2 93.91 -77.25 77.25 o -4 14 2 0.19 -25.32 101.91 o -2 14 2 305.70 331.80 71.87 o 0 14 2 0.71 -10.06 73.65 o 2 14 2 0.80 -9.07 72.32 o 4 14 2 268.12 188.78 67.92 o 6 14 2 342.59 413.37 82.24 o 8 14 2 7.46 16.88 90.80 o -5 15 2 3170.90 2924.28 170.06 o -3 15 2 2338.37 2482.09 140.09 o -1 15 2 701.11 910.21 133.33 o 1 15 2 6296.98 5805.58 218.87 o 3 15 2 665.49 873.60 130.58 o 5 15 2 2385.90 2420.70 138.48 o -2 16 2 10.09 113.90 83.59 o 0 16 2 86.84 78.55 82.64 o 2 16 2 8.55 3.45 87.69 o 0 1 3 2807.10 2287.36 35.32 o -1 2 3 143.16 303.46 14.94 o 1 2 3 1056.29 1809.37 39.28 o -2 3 3 97089.54 96038.09 1289.95 o 0 3 3 17368.04 17987.54 250.09 o 2 3 3 122.88 191.33 18.19 o -3 4 3 8.28 9.98 22.41 o -1 4 3 15438.94 15921.97 241.97 o 1 4 3 853.04 812.82 35.05 o 3 4 3 1122.22 1185.19 36.23 o -4 5 3 2648.43 2658.65 76.81 o -2 5 3 4273.74 4352.14 91.95 o 0 5 3 3166.09 3389.93 62.73 o 2 5 3 3526.26 3605.88 74.56 o 4 5 3 656.58 695.31 38.08 o -5 6 3 0.40 -17.98 32.11 o -3 6 3 13524.37 13611.33 225.66 o -1 6 3 4405.90 4553.38 90.34 o 1 6 3 6073.53 6171.25 106.96 o 3 6 3 4420.76 4404.81 94.77 o 5 6 3 1129.59 1144.88 59.67 o -6 7 3 2670.66 2779.88 84.60 o -4 7 3 1744.59 1576.05 64.07 o -2 7 3 14213.92 14374.27 232.14 o 0 7 3 7028.08 7266.05 125.06 o 2 7 3 22273.57 22118.66 340.20 o 4 7 3 3501.95 3505.43 109.98 o 6 7 3 277.83 339.82 54.62 o -7 8 3 3277.39 3045.80 111.61 o -5 8 3 209.40 233.58 51.16 o -3 8 3 2117.27 1998.22 64.99 o -1 8 3 2860.96 3105.01 79.55 o 1 8 3 5361.76 5351.89 123.46 o 3 8 3 2473.04 2516.38 74.35 o 5 8 3 519.39 584.72 58.96 o 7 8 3 2939.65 2804.77 107.45 o -8 9 3 270.00 312.03 70.56 o -6 9 3 32.99 31.50 56.95 o -4 9 3 358.34 355.85 53.47 o -2 9 3 2531.79 2408.14 73.79 o 0 9 3 456.43 490.17 46.10 o 2 9 3 2.06 46.53 39.02 o 4 9 3 4305.20 4395.52 114.46 o 6 9 3 1659.03 1751.57 86.21 o 8 9 3 81.51 146.51 60.91 o -9 10 3 45.00 199.75 67.45 o -7 10 3 31.63 77.19 64.76 o -5 10 3 3185.61 3115.42 109.20 o -3 10 3 685.86 755.85 66.92 o -1 10 3 55.62 35.24 51.25 o 1 10 3 2280.58 2537.38 85.17 o 3 10 3 189.64 321.15 56.58 o 5 10 3 1084.97 1238.83 77.82 o 7 10 3 721.27 719.33 74.66 o 9 10 3 376.37 499.21 78.37 o -10 11 3 83.39 177.47 76.97 o -8 11 3 261.93 194.99 70.84 o -6 11 3 1300.95 1310.25 87.83 o -4 11 3 4.06 71.21 50.03 o -2 11 3 1878.55 1760.29 93.69 o 0 11 3 841.97 999.83 67.56 o 2 11 3 0.08 40.46 54.11 o 4 11 3 746.88 715.03 71.26 o 6 11 3 453.62 458.58 69.11 o 8 11 3 3162.41 3233.23 161.52 o 10 11 3 44.69 -33.26 68.80 o -9 12 3 79.45 85.41 65.03 o -7 12 3 2815.41 2788.23 142.97 o -5 12 3 236.28 197.53 66.35 o -3 12 3 247.51 282.21 64.57 o -1 12 3 1506.24 1740.63 99.99 o 1 12 3 1278.27 1186.12 75.33 o 3 12 3 848.17 884.38 82.30 o 5 12 3 201.82 220.89 67.27 o 7 12 3 497.21 603.98 82.65 o 9 12 3 755.50 885.34 115.30 o -8 13 3 155.83 261.20 89.67 o -6 13 3 648.56 577.80 84.01 o -4 13 3 37.87 94.77 62.68 o -2 13 3 407.98 452.03 74.55 o 0 13 3 426.89 438.64 87.03 o 2 13 3 448.19 431.28 78.28 o 4 13 3 1214.51 1294.96 97.33 o 6 13 3 59.64 33.63 67.64 o 8 13 3 6.95 93.68 78.21 o -7 14 3 99.23 55.66 83.96 o -5 14 3 75.42 126.17 79.21 o -3 14 3 502.67 486.67 78.40 o -1 14 3 195.83 184.34 64.88 o 1 14 3 2181.50 1967.38 126.91 o 3 14 3 10.04 -63.60 63.60 o 5 14 3 1491.78 1402.06 102.90 o 7 14 3 3.06 -77.45 78.51 o -4 15 3 1085.21 1323.09 139.24 o -2 15 3 71.50 27.34 69.00 o 0 15 3 10.34 -36.47 78.15 o 2 15 3 138.22 93.21 82.91 o 4 15 3 9.94 1.61 77.57 o -1 16 3 1.98 101.34 93.34 o 1 16 3 39.35 97.29 82.34 o 0 0 4 20816.13 24486.15 802.72 o 1 1 4 198.54 208.18 16.42 o 0 2 4 136703.89 116321.83 1653.55 o 2 2 4 28359.57 29988.83 422.02 o -1 3 4 28971.24 30009.16 410.61 o 1 3 4 32085.84 35900.77 488.79 o 3 3 4 3845.80 3927.62 69.44 o -2 4 4 55.46 32.59 19.90 o 0 4 4 40961.47 42103.87 591.60 o 2 4 4 3778.99 3792.31 74.68 o 4 4 4 39623.80 41620.08 608.93 o -3 5 4 232.39 308.14 30.12 o -1 5 4 940.25 1128.45 40.01 o 1 5 4 5687.20 5930.38 109.94 o 3 5 4 0.50 -16.65 25.79 o 5 5 4 3196.20 3230.60 78.82 o -4 6 4 2876.38 2617.87 74.20 o -2 6 4 1909.09 2451.75 69.45 o 0 6 4 13299.03 13129.59 209.80 o 2 6 4 1278.73 1625.82 52.90 o 4 6 4 250.03 196.17 34.16 o 6 6 4 2652.59 2623.79 96.24 o -5 7 4 18.99 70.05 40.19 o -3 7 4 8746.61 8478.90 151.24 o -1 7 4 5888.39 5731.78 111.88 o 1 7 4 19700.58 19164.73 287.86 o 3 7 4 873.21 979.12 50.06 o 5 7 4 1893.98 1840.18 70.73 o 7 7 4 504.36 533.62 58.86 o -6 8 4 1919.73 1863.72 79.69 o -4 8 4 5693.30 5797.45 128.02 o -2 8 4 1965.34 2062.38 76.61 o 0 8 4 10869.03 10887.73 186.46 o 2 8 4 97.84 168.56 39.48 o 4 8 4 210.71 212.61 48.61 o 6 8 4 3684.86 3663.24 118.99 o 8 8 4 111.25 268.31 56.04 o -7 9 4 193.62 189.87 62.20 o -5 9 4 145.89 83.85 48.99 o -3 9 4 352.02 466.61 49.04 o -1 9 4 167.91 118.73 40.13 o 1 9 4 295.95 348.76 48.56 o 3 9 4 32.34 64.00 42.44 o 5 9 4 2436.62 2356.37 90.87 o 7 9 4 437.29 357.74 68.07 o 9 9 4 1074.30 1260.00 95.57 o -8 10 4 4703.59 4479.64 157.30 o -6 10 4 2120.80 1995.97 99.42 o -4 10 4 9666.81 9386.13 202.23 o -2 10 4 2770.81 2814.53 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