#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214620.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_2214620_Fobs loop_ _publ_author_name 'Li, Guang-Zhao' 'Zhang, Shu-Hua' 'Liu, Zheng' 'Jin, Li-Xia' _publ_section_title ; Aquabis(2,4-dichloro-6-formylphenolato-\k^2^O,O')(N,N'-dimethylformamide-\kO)manganese(II) ; _journal_coeditor_code DN2214 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2107 _journal_volume 63 _journal_year 2007 _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 92.515 _cell_angle_gamma 90.000 _cell_length_a 10.4794 _cell_length_b 8.9988 _cell_length_c 22.5606 _exptl_crystal_F_000 1060.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file dn2214Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mn in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.08 _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 7871.53 10594.73 341.57 o 2 0 0 7789.74 9920.98 320.79 o 3 0 0 13594.73 16191.90 522.90 o 4 0 0 2053.56 2440.32 87.10 o 5 0 0 14465.06 18016.31 584.60 o 6 0 0 4048.32 4406.42 153.91 o 7 0 0 10921.09 12516.99 413.96 o 8 0 0 2337.78 2248.41 91.75 o 9 0 0 82.15 91.85 32.07 o 10 0 0 1523.90 1590.15 136.05 o 11 0 0 125.26 103.45 69.24 o 12 0 0 393.72 424.25 90.84 o 1 1 0 10891.27 13423.13 1083.07 o 2 1 0 1414.28 2521.71 211.02 o 3 1 0 1275.85 1971.16 50.04 o 4 1 0 48.60 386.84 35.18 o 5 1 0 336.23 2931.72 204.16 o 6 1 0 149.66 525.62 38.88 o 7 1 0 4070.28 4265.39 108.09 o 8 1 0 552.90 602.13 31.59 o 9 1 0 69.55 114.98 27.13 o 10 1 0 241.04 369.96 42.78 o 11 1 0 40.72 28.17 40.94 o 12 1 0 78.58 26.45 66.81 o 0 2 0 2651.71 3207.31 191.86 o 1 2 0 3173.73 4284.47 762.03 o 2 2 0 41.73 889.52 50.81 o 3 2 0 332.76 722.16 37.21 o 4 2 0 1000.78 2297.44 161.45 o 5 2 0 3207.99 3884.43 147.24 o 6 2 0 8.65 128.77 50.31 o 7 2 0 20.64 96.66 19.88 o 8 2 0 42.54 41.87 21.32 o 9 2 0 137.75 113.93 28.58 o 10 2 0 65.01 62.20 35.85 o 11 2 0 457.67 468.22 66.02 o 12 2 0 6.58 19.90 66.97 o 1 3 0 3287.60 3481.66 174.35 o 2 3 0 10492.42 11541.55 348.70 o 3 3 0 442.59 715.03 85.10 o 4 3 0 4095.33 4669.30 139.21 o 5 3 0 595.59 946.69 77.99 o 6 3 0 6445.37 6758.47 179.22 o 7 3 0 2025.33 2128.09 85.37 o 8 3 0 147.27 251.87 39.60 o 9 3 0 1670.67 1589.84 79.25 o 10 3 0 46.86 55.43 37.95 o 11 3 0 384.02 364.81 49.96 o 0 4 0 979.58 1197.12 91.89 o 1 4 0 9743.97 9574.82 633.83 o 2 4 0 2407.26 3303.53 161.17 o 3 4 0 880.95 1349.03 76.68 o 4 4 0 119.75 813.45 108.97 o 5 4 0 1056.83 1298.22 46.69 o 6 4 0 25.37 112.41 33.12 o 7 4 0 1326.89 1334.34 68.46 o 8 4 0 120.30 112.96 39.46 o 9 4 0 169.69 455.47 52.01 o 10 4 0 1381.23 1186.93 76.51 o 11 4 0 2.14 157.27 45.41 o 1 5 0 153.88 318.97 43.23 o 2 5 0 10.84 -26.02 27.64 o 3 5 0 16.75 64.67 20.11 o 4 5 0 299.78 534.36 34.47 o 5 5 0 1258.37 1500.00 79.36 o 6 5 0 70.90 121.40 33.09 o 7 5 0 245.30 398.00 45.55 o 8 5 0 893.35 921.74 60.36 o 9 5 0 698.76 768.42 66.19 o 10 5 0 2.68 -9.72 39.29 o 11 5 0 669.55 929.93 193.93 o 0 6 0 1877.65 1613.44 126.99 o 1 6 0 314.51 588.41 53.45 o 2 6 0 1093.40 1620.28 91.57 o 3 6 0 263.74 642.25 57.24 o 4 6 0 1065.98 967.52 46.86 o 5 6 0 1535.05 1598.71 76.84 o 6 6 0 1312.06 1328.52 113.56 o 7 6 0 841.67 921.63 93.10 o 8 6 0 163.19 159.31 51.70 o 9 6 0 152.51 260.29 77.13 o 10 6 0 337.73 416.45 69.41 o 1 7 0 872.08 1003.90 91.89 o 2 7 0 478.52 578.26 82.42 o 3 7 0 1600.63 1806.35 91.18 o 4 7 0 3915.26 4239.10 163.37 o 5 7 0 2.95 113.83 52.74 o 6 7 0 55.39 72.08 50.25 o 7 7 0 2.96 26.17 104.99 o 8 7 0 344.51 436.05 122.50 o 9 7 0 274.80 162.31 58.40 o 0 8 0 180.02 267.73 70.53 o 1 8 0 28.24 28.03 41.80 o 2 8 0 404.56 532.60 73.66 o 3 8 0 599.25 809.76 95.75 o 4 8 0 550.50 851.35 144.14 o 5 8 0 117.67 149.68 59.19 o 6 8 0 55.37 68.00 51.57 o 7 8 0 7.12 66.37 52.04 o 8 8 0 54.48 -26.56 51.44 o 1 9 0 0.08 5.26 58.16 o 2 9 0 1.13 75.01 78.74 o 3 9 0 116.28 251.69 142.04 o 4 9 0 15.68 -9.79 51.64 o 5 9 0 7.83 -43.28 51.06 o 6 9 0 2.72 38.15 54.22 o 1 10 0 29.84 45.94 75.47 o 2 10 0 357.98 741.06 1322.33 o 3 10 0 239.47 597.10 235.46 o 4 10 0 18.70 -20.14 146.65 o -12 1 1 4.10 -28.23 61.15 o -11 1 1 179.24 130.57 49.15 o -10 1 1 630.02 845.95 50.59 o -9 1 1 286.43 346.72 32.73 o -8 1 1 62.14 116.68 20.01 o -7 1 1 1778.92 2540.75 69.79 o -6 1 1 425.66 1074.32 82.78 o -5 1 1 71.68 1078.41 52.20 o -4 1 1 3292.02 4094.61 105.78 o -3 1 1 1189.55 2196.27 79.69 o -2 1 1 7611.09 8684.32 200.01 o -1 1 1 8423.42 9801.36 321.91 o 0 1 1 23582.30 24323.40 982.72 o 1 1 1 899.70 860.30 39.01 o 2 1 1 2825.28 2746.95 71.61 o 3 1 1 4040.93 3923.16 93.73 o 4 1 1 2747.91 3035.57 75.15 o 5 1 1 23467.36 25684.68 586.07 o 6 1 1 1044.18 1149.98 37.37 o 7 1 1 101.00 437.52 62.85 o 8 1 1 129.96 163.00 22.01 o 9 1 1 577.00 699.81 39.25 o 10 1 1 261.00 351.19 44.30 o 11 1 1 220.57 256.68 54.52 o 12 1 1 130.05 80.24 72.31 o -12 2 1 85.15 187.74 81.13 o -11 2 1 57.97 46.47 37.82 o -10 2 1 5.29 -19.86 27.50 o -9 2 1 98.25 161.86 31.00 o -8 2 1 7.99 -14.18 21.33 o -7 2 1 182.31 462.55 47.29 o -6 2 1 247.17 734.18 81.17 o -5 2 1 2504.79 3421.50 86.61 o -4 2 1 1472.71 2680.49 283.19 o -3 2 1 1.66 59.49 25.24 o -2 2 1 609.92 1032.60 142.60 o 0 2 1 4.62 731.54 56.38 o 1 2 1 780.09 1032.03 155.04 o 2 2 1 7706.38 8173.27 230.71 o 3 2 1 4807.59 5666.42 147.06 o 4 2 1 7342.76 8456.22 197.80 o 5 2 1 12.50 502.21 255.92 o 6 2 1 1056.82 1300.92 41.67 o 7 2 1 1188.83 1253.42 43.02 o 8 2 1 37.00 8.84 19.92 o 9 2 1 3.56 -10.33 26.16 o 10 2 1 269.35 210.85 39.32 o 11 2 1 161.17 174.83 53.72 o 12 2 1 294.84 117.04 66.57 o -12 3 1 174.26 225.73 62.67 o -11 3 1 264.43 280.05 49.66 o -10 3 1 67.83 116.01 39.44 o -9 3 1 2.67 211.88 39.52 o -8 3 1 969.44 912.12 59.70 o -7 3 1 161.69 638.02 50.74 o -6 3 1 46.66 1114.57 97.06 o -5 3 1 4312.33 4509.75 122.40 o -4 3 1 3018.42 3902.17 106.32 o -3 3 1 2021.58 2288.40 103.46 o -2 3 1 3260.86 4383.46 235.18 o -1 3 1 434.62 1142.67 184.91 o 0 3 1 1407.51 1264.40 63.78 o 1 3 1 117.39 504.45 217.95 o 2 3 1 1218.55 2157.08 228.09 o 3 3 1 583.71 587.24 52.75 o 4 3 1 27.03 409.46 90.68 o 5 3 1 229.26 503.75 52.75 o 6 3 1 240.99 725.23 45.70 o 7 3 1 868.91 1034.06 60.95 o 8 3 1 808.87 709.45 52.34 o 9 3 1 597.56 735.08 58.78 o 10 3 1 529.86 600.76 69.41 o 11 3 1 17.11 16.30 37.08 o -11 4 1 597.08 705.07 66.04 o -10 4 1 101.47 178.09 44.44 o -9 4 1 734.02 906.22 64.35 o -8 4 1 925.72 929.56 62.96 o -7 4 1 571.75 750.16 51.17 o -6 4 1 476.71 616.48 39.26 o -5 4 1 1157.63 1515.13 51.54 o -4 4 1 3063.56 3403.64 111.13 o -3 4 1 429.36 987.45 61.77 o -2 4 1 1659.75 2531.95 143.63 o -1 4 1 962.19 1900.76 124.77 o 0 4 1 2946.74 3325.93 148.26 o 1 4 1 296.79 1066.51 389.63 o 2 4 1 3938.96 4632.40 199.99 o 3 4 1 1132.63 1315.89 89.01 o 4 4 1 15.98 309.37 35.30 o 5 4 1 259.99 541.15 43.69 o 6 4 1 468.58 594.24 32.51 o 7 4 1 25.57 54.53 30.32 o 8 4 1 42.98 33.90 32.52 o 9 4 1 1269.47 1274.22 72.16 o 10 4 1 15.29 123.63 47.77 o 11 4 1 732.19 841.34 71.58 o -11 5 1 158.73 194.10 60.41 o -10 5 1 176.43 212.05 55.68 o -9 5 1 3.79 153.62 51.53 o -8 5 1 7.27 258.05 53.46 o -7 5 1 642.77 838.07 72.57 o -6 5 1 56.00 368.76 76.84 o -5 5 1 231.30 953.26 55.14 o -4 5 1 456.66 647.13 36.69 o -3 5 1 213.94 307.08 27.46 o -2 5 1 45.95 -16.66 37.53 o -1 5 1 675.96 742.58 55.46 o 0 5 1 530.02 1196.60 114.49 o 1 5 1 585.27 710.58 124.93 o 2 5 1 18.48 75.08 30.88 o 3 5 1 96.02 89.25 23.48 o 4 5 1 780.70 787.45 40.74 o 5 5 1 835.23 1120.56 54.76 o 6 5 1 781.30 791.15 52.65 o 7 5 1 85.13 335.09 45.70 o 8 5 1 384.13 461.61 52.52 o 9 5 1 31.18 184.17 44.17 o 10 5 1 244.59 256.65 50.28 o 11 5 1 65.29 80.17 45.37 o -10 6 1 202.73 129.05 55.96 o -9 6 1 674.29 633.24 131.32 o -8 6 1 264.78 313.84 58.99 o -7 6 1 357.40 497.28 65.39 o -6 6 1 1575.27 1994.64 114.41 o -5 6 1 628.85 870.87 58.15 o -4 6 1 265.25 483.50 45.23 o -3 6 1 2497.79 2724.40 92.90 o -2 6 1 521.37 1009.48 208.82 o -1 6 1 51.05 250.17 70.74 o 0 6 1 34.87 223.29 44.16 o 1 6 1 2933.51 2745.46 132.79 o 2 6 1 6138.03 5843.24 255.79 o 3 6 1 172.58 350.88 37.67 o 4 6 1 865.70 856.44 46.24 o 5 6 1 94.55 221.07 63.13 o 6 6 1 161.95 339.48 71.99 o 7 6 1 629.60 708.73 120.40 o 8 6 1 15.42 76.82 51.03 o 9 6 1 1331.31 1053.43 84.48 o 10 6 1 41.14 70.79 51.26 o -9 7 1 122.20 173.63 68.71 o -8 7 1 3.89 26.41 47.79 o -7 7 1 233.05 291.32 63.36 o -6 7 1 333.85 459.55 65.65 o -5 7 1 761.54 1014.39 84.14 o -4 7 1 1321.85 1946.70 92.16 o -3 7 1 395.53 491.82 48.22 o -2 7 1 238.82 516.63 47.08 o -1 7 1 247.30 466.19 55.62 o 0 7 1 552.39 707.39 61.83 o 1 7 1 325.96 478.48 54.57 o 2 7 1 964.24 1024.31 74.64 o 3 7 1 57.23 259.24 39.67 o 4 7 1 0.23 622.99 180.70 o 5 7 1 36.11 108.58 48.62 o 6 7 1 20.73 73.54 49.44 o 7 7 1 164.72 165.02 58.10 o 8 7 1 68.91 -16.75 45.47 o 9 7 1 27.05 -8.93 50.63 o -8 8 1 24.27 26.61 53.22 o -7 8 1 121.30 142.68 57.10 o -6 8 1 295.86 330.12 65.38 o -5 8 1 273.70 321.77 59.97 o -4 8 1 988.36 1059.31 68.48 o -3 8 1 415.73 759.36 80.89 o -2 8 1 407.75 488.20 52.86 o -1 8 1 158.35 165.82 40.32 o 0 8 1 165.23 159.88 47.82 o 1 8 1 74.73 99.68 41.09 o 2 8 1 1090.49 1052.41 77.81 o 3 8 1 333.70 552.45 109.03 o 4 8 1 1069.01 1090.19 86.89 o 5 8 1 28.70 99.44 54.73 o 6 8 1 12.25 25.76 48.28 o 7 8 1 87.39 86.69 53.01 o 8 8 1 21.44 -16.95 53.37 o -6 9 1 43.50 -58.83 52.46 o -5 9 1 422.11 622.01 82.42 o -4 9 1 121.59 135.56 90.80 o -3 9 1 104.87 161.92 42.30 o -2 9 1 288.69 529.03 409.89 o -1 9 1 90.35 289.55 532.15 o 0 9 1 921.53 886.25 74.81 o 1 9 1 591.60 621.46 75.83 o 2 9 1 488.34 776.52 399.57 o 3 9 1 825.79 1000.79 446.29 o 4 9 1 15.86 166.32 57.03 o 5 9 1 192.76 170.01 96.01 o 6 9 1 3.68 -73.68 49.12 o -4 10 1 36.43 88.73 145.84 o -3 10 1 2.65 -12.54 187.58 o -2 10 1 7.71 59.06 385.50 o -1 10 1 7.47 -6.47 59.53 o 0 10 1 53.16 47.08 68.51 o 1 10 1 59.82 42.38 71.75 o 3 10 1 6.96 276.55 206.83 o 4 10 1 8.55 -8.17 51.16 o -12 0 2 536.61 499.39 96.66 o -11 0 2 17.60 -30.41 61.07 o -10 0 2 848.43 867.18 74.87 o -9 0 2 732.88 864.18 56.33 o -8 0 2 710.87 813.05 48.66 o -7 0 2 4650.81 5729.36 198.94 o -6 0 2 236.04 482.16 44.33 o -5 0 2 4237.44 5538.23 188.21 o -4 0 2 7762.10 9158.75 300.85 o -3 0 2 15008.82 17534.05 564.35 o -2 0 2 11383.01 12555.98 405.81 o -1 0 2 11.10 0.20 5.77 o 0 0 2 3887.40 3668.07 146.57 o 1 0 2 854.36 726.04 46.59 o 2 0 2 16072.76 16581.40 533.27 o 3 0 2 750.49 816.20 40.71 o 4 0 2 2465.33 2808.12 98.81 o 5 0 2 343.38 429.62 30.40 o 6 0 2 289.45 302.27 29.06 o 7 0 2 255.65 368.30 42.58 o 8 0 2 664.38 649.25 43.22 o 9 0 2 77.26 9.94 33.25 o 10 0 2 40.01 79.41 39.34 o 11 0 2 17.01 126.67 66.49 o -12 1 2 166.74 216.42 56.31 o -11 1 2 42.46 88.83 41.27 o -10 1 2 1899.07 2111.65 82.68 o -9 1 2 136.93 148.35 26.87 o -8 1 2 1.95 146.63 37.66 o -7 1 2 53.55 1193.24 101.56 o -6 1 2 5052.27 5677.49 137.66 o -5 1 2 3.89 483.15 83.37 o -4 1 2 659.59 1079.26 67.40 o -3 1 2 11625.74 12840.61 294.39 o -1 1 2 1104.54 1293.50 95.35 o 0 1 2 8.37 -4.92 15.49 o 1 1 2 2.48 -4.16 5.82 o 2 1 2 4657.11 4667.41 119.42 o 3 1 2 1.37 22.48 9.35 o 4 1 2 22.91 20.76 10.86 o 5 1 2 1915.80 2986.59 112.18 o 6 1 2 200.21 381.93 22.65 o 7 1 2 1134.02 1043.80 37.06 o 8 1 2 707.88 739.56 34.03 o 9 1 2 1004.98 931.84 42.57 o 10 1 2 102.24 100.02 36.40 o 11 1 2 35.06 -16.25 40.57 o 12 1 2 59.87 61.07 70.13 o -12 2 2 482.54 525.68 104.51 o -11 2 2 253.06 324.33 47.04 o -10 2 2 538.61 531.76 71.71 o -9 2 2 58.58 67.47 24.65 o -8 2 2 469.17 535.84 36.39 o -7 2 2 2582.40 2807.24 76.29 o -6 2 2 2752.96 3316.82 93.59 o -5 2 2 259.98 1234.95 77.91 o -4 2 2 10895.06 12638.69 319.77 o -3 2 2 851.38 973.29 34.86 o -2 2 2 4756.65 6421.55 197.00 o -1 2 2 69737.38 77739.66 2522.66 o 0 2 2 6260.15 5875.71 192.97 o 1 2 2 414.44 466.80 20.30 o 2 2 2 5068.92 5317.01 152.89 o 3 2 2 12745.75 13479.08 378.27 o 4 2 2 2948.81 3215.12 141.64 o 5 2 2 6163.09 6184.06 148.17 o 6 2 2 5526.13 5408.60 132.10 o 7 2 2 1170.57 1186.57 41.19 o 8 2 2 256.95 286.51 28.92 o 9 2 2 1103.31 1009.56 59.11 o 10 2 2 277.36 331.42 45.46 o 11 2 2 528.48 480.75 67.53 o 12 2 2 68.03 17.18 48.33 o -12 3 2 0.19 -12.98 50.17 o -11 3 2 933.60 1023.96 73.44 o -10 3 2 190.26 275.33 46.02 o -9 3 2 317.23 564.73 52.24 o -8 3 2 114.07 212.53 30.85 o -7 3 2 2106.62 2247.80 82.05 o -6 3 2 3913.81 4515.28 124.14 o -5 3 2 2279.48 2867.92 84.04 o -4 3 2 3621.30 4292.87 129.14 o -3 3 2 2445.55 2880.71 90.06 o -2 3 2 3816.02 4272.42 373.01 o -1 3 2 1830.49 2535.09 197.54 o 0 3 2 98.78 158.08 55.61 o 1 3 2 1369.15 1299.04 51.74 o 2 3 2 366.53 570.35 30.54 o 3 3 2 546.94 541.24 32.32 o 4 3 2 1470.38 1513.61 50.45 o 5 3 2 1.19 24.45 17.05 o 6 3 2 2.69 52.86 30.27 o 7 3 2 1.76 6.08 19.70 o 8 3 2 68.06 111.16 33.30 o 9 3 2 32.77 111.51 37.63 o 10 3 2 623.58 672.74 59.83 o 11 3 2 98.26 100.07 73.28 o -11 4 2 680.24 860.73 87.31 o -10 4 2 90.76 105.64 53.34 o -9 4 2 194.02 340.35 60.10 o -8 4 2 384.32 517.60 49.29 o -7 4 2 26.34 209.59 34.78 o -6 4 2 1091.51 1122.24 59.70 o -5 4 2 1746.01 1632.69 59.73 o -4 4 2 3703.42 4049.31 159.15 o -3 4 2 3292.81 3511.21 108.56 o -2 4 2 785.05 1655.70 170.11 o -1 4 2 118.67 1243.88 90.08 o 0 4 2 71.64 251.56 47.32 o 1 4 2 1049.06 1268.14 68.53 o 2 4 2 2386.52 2771.19 109.57 o 3 4 2 1712.41 1715.38 62.22 o 4 4 2 3005.32 2918.49 84.86 o 5 4 2 3578.74 3374.41 96.77 o 6 4 2 141.61 140.90 28.93 o 7 4 2 2.01 -12.08 29.64 o 8 4 2 20.48 19.06 30.40 o 9 4 2 589.14 879.58 66.41 o 10 4 2 5.16 -25.26 35.88 o 11 4 2 160.38 172.14 46.02 o -11 5 2 155.87 192.26 63.05 o -10 5 2 144.22 100.83 58.43 o -9 5 2 330.71 360.60 61.89 o -8 5 2 1369.43 1320.82 88.77 o -7 5 2 87.69 156.54 47.74 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