#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/09/2220909.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_2220909_Fobs loop_ _publ_author_name 'Nabei, Atsuhiro' 'Kuroda-Sowa, Takayoshi' 'Okubo, Takashi' 'Maekawa, Masahiko' 'Munakata, Megumu' _publ_section_title ; {6,6'-Dimethoxy-2,2'-[o-phenylenebis(nitrilomethylidyne)]diphenolato}cobalt(II) dichloromethane disolvate ; _journal_coeditor_code SI2147 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m188 _journal_page_last m189 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.676 _cell_angle_gamma 90.000 _cell_length_a 13.3088 _cell_length_b 14.0875 _cell_length_c 14.1008 _exptl_crystal_F_000 1228.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file si2147Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Co(L)]_2CH2Cl2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 188.59 _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' '-x, -y, -z' 'x-1/2, -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 2 0 0 27.85 36.40 7.41 o 4 0 0 351.09 530.77 17.86 o 6 0 0 3268.31 3207.62 55.81 o 8 0 0 6210.57 6170.04 99.33 o 10 0 0 38.17 37.53 20.09 o 12 0 0 659.48 660.03 33.00 o 14 0 0 295.74 355.57 31.39 o 16 0 0 370.28 397.71 84.24 o 3 1 0 8746.14 8848.68 38.30 o 4 1 0 613.93 567.11 11.88 o 5 1 0 13.12 25.53 7.96 o 6 1 0 4077.02 3820.15 44.97 o 7 1 0 559.50 579.98 13.07 o 8 1 0 429.32 412.12 16.13 o 9 1 0 2035.88 2055.42 37.29 o 10 1 0 691.37 706.53 22.40 o 11 1 0 49.64 71.76 12.13 o 12 1 0 301.18 289.76 25.52 o 13 1 0 211.87 194.93 17.50 o 14 1 0 65.32 89.07 17.66 o 15 1 0 99.06 105.84 20.93 o 16 1 0 86.28 64.18 86.59 o 1 2 0 27.10 48.20 4.74 o 2 2 0 8970.99 9330.18 34.39 o 4 2 0 2097.20 1845.20 18.31 o 5 2 0 203.45 225.72 7.76 o 6 2 0 124.45 102.19 7.52 o 7 2 0 713.80 772.98 13.02 o 8 2 0 1006.78 934.85 15.44 o 9 2 0 935.32 943.40 33.96 o 10 2 0 162.23 162.23 13.22 o 11 2 0 64.55 76.09 11.14 o 12 2 0 175.12 205.62 20.83 o 13 2 0 2193.25 2176.21 64.58 o 14 2 0 63.19 93.33 20.40 o 15 2 0 2.16 30.02 25.95 o 16 2 0 952.91 848.58 82.31 o 1 3 0 1489.80 1429.88 9.53 o 2 3 0 5527.55 5670.60 19.66 o 3 3 0 8403.23 8675.19 44.55 o 4 3 0 1699.22 1663.99 17.70 o 5 3 0 150.80 148.40 6.85 o 6 3 0 539.54 551.71 12.18 o 7 3 0 3680.21 3572.56 37.72 o 8 3 0 2090.45 1969.06 25.33 o 9 3 0 2917.61 2841.88 37.32 o 10 3 0 445.33 397.50 16.09 o 11 3 0 1718.79 1738.79 31.54 o 12 3 0 169.28 136.82 13.64 o 13 3 0 95.54 107.31 20.91 o 14 3 0 622.42 570.67 34.06 o 15 3 0 755.47 759.46 40.22 o 16 3 0 11.03 53.03 29.14 o 1 4 0 2075.00 2019.04 14.18 o 2 4 0 3007.84 3450.00 35.11 o 3 4 0 1383.13 1377.68 17.69 o 4 4 0 11092.76 10631.47 87.07 o 5 4 0 1428.80 1427.36 54.10 o 6 4 0 187.39 179.47 5.45 o 7 4 0 3416.42 3398.10 26.93 o 8 4 0 181.24 167.12 12.26 o 9 4 0 1634.74 1521.01 23.27 o 10 4 0 345.80 328.57 14.00 o 11 4 0 414.44 393.98 17.09 o 12 4 0 11.95 20.07 21.59 o 13 4 0 3790.84 3797.57 80.42 o 14 4 0 155.30 106.51 22.45 o 15 4 0 85.66 99.04 23.38 o 1 5 0 4426.73 4425.04 36.65 o 2 5 0 172.43 170.63 5.95 o 3 5 0 3095.31 3134.45 16.74 o 4 5 0 2958.40 2841.06 35.05 o 5 5 0 3916.60 3871.40 39.14 o 6 5 0 16.26 33.44 12.20 o 7 5 0 2686.14 2712.84 39.64 o 8 5 0 513.32 475.26 7.09 o 9 5 0 28.39 41.47 8.24 o 10 5 0 712.98 661.76 23.04 o 11 5 0 3363.40 3439.06 82.31 o 12 5 0 38.31 51.44 21.29 o 13 5 0 592.88 527.84 36.04 o 14 5 0 9.99 39.28 20.18 o 15 5 0 518.58 557.63 38.70 o 0 6 0 6828.20 7251.34 43.63 o 1 6 0 89.30 117.42 6.85 o 2 6 0 18.58 22.30 3.79 o 3 6 0 37.18 15.64 7.09 o 4 6 0 924.65 851.89 23.97 o 5 6 0 5043.08 5011.90 51.19 o 6 6 0 1235.94 1245.76 28.80 o 7 6 0 974.49 939.20 29.49 o 8 6 0 946.87 941.93 35.58 o 9 6 0 1999.20 1930.37 40.95 o 10 6 0 261.49 245.39 25.58 o 11 6 0 148.58 118.59 21.52 o 12 6 0 385.22 361.97 31.68 o 13 6 0 8.84 84.18 32.58 o 14 6 0 119.41 112.25 24.82 o 15 6 0 4.85 52.68 25.74 o 1 7 0 129.13 190.06 8.08 o 2 7 0 8.92 36.47 8.39 o 3 7 0 549.94 527.96 8.93 o 4 7 0 5994.06 6475.27 70.40 o 5 7 0 1351.67 1146.32 27.13 o 6 7 0 1022.29 930.13 28.80 o 7 7 0 1025.24 1017.75 40.16 o 8 7 0 546.26 522.80 28.23 o 9 7 0 688.81 682.06 30.87 o 10 7 0 1063.50 1066.42 39.05 o 11 7 0 626.99 608.60 35.10 o 12 7 0 0.78 17.36 34.05 o 13 7 0 123.52 100.82 21.02 o 14 7 0 100.97 86.80 24.65 o 15 7 0 306.25 324.68 37.45 o 0 8 0 754.92 658.28 22.91 o 1 8 0 1.37 22.00 8.26 o 2 8 0 57.98 37.99 6.12 o 3 8 0 582.79 590.43 14.08 o 4 8 0 7072.10 6933.24 85.20 o 5 8 0 733.20 716.60 27.39 o 6 8 0 498.98 544.80 26.00 o 7 8 0 67.39 76.72 16.29 o 8 8 0 612.87 613.60 31.19 o 9 8 0 1105.32 1097.55 37.24 o 10 8 0 651.59 616.62 33.56 o 11 8 0 415.00 402.67 31.23 o 12 8 0 342.92 368.91 31.83 o 13 8 0 202.58 199.22 30.44 o 14 8 0 44.08 35.11 22.44 o 1 9 0 63.15 71.26 10.32 o 2 9 0 7481.43 7768.59 51.10 o 3 9 0 440.86 517.34 11.61 o 4 9 0 289.49 269.01 8.61 o 5 9 0 195.86 157.60 18.30 o 6 9 0 3757.15 3831.80 52.20 o 7 9 0 977.30 1021.33 35.00 o 8 9 0 252.30 235.18 25.18 o 9 9 0 293.34 278.02 27.99 o 10 9 0 1640.94 1547.65 43.95 o 11 9 0 24.33 37.79 25.12 o 12 9 0 854.86 774.79 39.49 o 13 9 0 209.51 146.73 22.46 o 14 9 0 506.37 616.37 42.09 o 0 10 0 2394.33 2284.46 45.12 o 1 10 0 0.94 13.21 12.73 o 2 10 0 40.91 38.76 8.12 o 3 10 0 194.92 223.04 9.44 o 4 10 0 2085.79 2161.94 34.62 o 5 10 0 314.48 262.87 19.64 o 6 10 0 570.62 629.07 41.97 o 7 10 0 60.88 101.42 20.06 o 8 10 0 3783.41 3860.96 58.84 o 9 10 0 59.12 82.11 19.52 o 10 10 0 34.07 51.87 22.89 o 11 10 0 76.66 95.68 21.63 o 12 10 0 19.20 34.81 20.46 o 13 10 0 29.37 53.15 22.00 o 1 11 0 282.69 279.15 14.58 o 2 11 0 2023.92 2025.27 25.59 o 3 11 0 1979.79 2016.26 20.54 o 4 11 0 21.11 45.44 7.15 o 5 11 0 880.03 879.61 64.55 o 6 11 0 495.09 445.62 27.47 o 7 11 0 589.32 563.37 35.31 o 8 11 0 357.11 354.86 29.75 o 9 11 0 3974.12 4061.11 102.50 o 10 11 0 3.41 53.41 29.11 o 11 11 0 47.46 63.82 27.02 o 12 11 0 78.29 59.68 21.39 o 13 11 0 30.44 49.95 17.67 o 0 12 0 3091.43 3016.19 58.79 o 1 12 0 434.19 362.00 16.67 o 2 12 0 698.30 598.05 18.78 o 3 12 0 499.27 480.40 17.26 o 4 12 0 302.73 316.36 21.39 o 5 12 0 2276.13 2423.48 47.75 o 6 12 0 102.92 127.96 25.81 o 7 12 0 85.74 74.48 17.93 o 8 12 0 1080.04 1077.41 40.42 o 9 12 0 448.11 414.63 29.63 o 10 12 0 840.16 815.85 45.42 o 11 12 0 29.48 34.99 20.06 o 12 12 0 179.78 174.78 26.80 o 1 13 0 3038.45 3183.39 35.53 o 2 13 0 3.65 28.34 15.96 o 3 13 0 734.83 655.34 22.52 o 4 13 0 166.02 180.70 23.11 o 5 13 0 50.22 85.53 22.86 o 6 13 0 68.60 93.62 18.11 o 7 13 0 369.05 369.38 30.54 o 8 13 0 1.08 43.90 23.84 o 9 13 0 494.36 461.50 32.50 o 10 13 0 34.70 52.74 20.82 o 11 13 0 892.20 859.58 42.95 o 0 14 0 350.09 407.34 24.63 o 1 14 0 1765.61 1715.11 32.87 o 2 14 0 0.65 51.32 12.71 o 3 14 0 3.55 20.53 20.42 o 4 14 0 0.11 68.51 25.65 o 5 14 0 83.08 154.53 22.37 o 6 14 0 125.89 90.20 17.12 o 7 14 0 107.59 175.25 24.79 o 8 14 0 345.49 341.68 30.41 o 9 14 0 174.43 198.87 27.22 o 10 14 0 160.05 155.95 26.39 o 1 15 0 548.73 508.18 19.82 o 2 15 0 148.26 179.48 20.39 o 3 15 0 403.16 451.53 27.08 o 4 15 0 148.90 140.61 20.45 o 5 15 0 2.56 35.86 22.74 o 6 15 0 253.20 194.37 32.64 o 7 15 0 1032.35 956.55 38.47 o 8 15 0 61.83 64.41 24.07 o 9 15 0 174.54 207.45 33.47 o 0 16 0 626.65 590.75 36.69 o 1 16 0 768.50 858.86 45.32 o 2 16 0 9.29 42.47 40.01 o 3 16 0 118.08 124.86 35.58 o 4 16 0 363.81 309.31 39.48 o 5 16 0 10.41 45.43 28.15 o 6 16 0 104.00 145.56 35.73 o 7 16 0 20.23 61.61 43.37 o 2 17 0 273.13 228.86 34.51 o 3 17 0 442.66 410.61 42.19 o 4 17 0 137.86 122.58 34.06 o 5 17 0 22.61 72.60 32.85 o 6 17 0 483.87 523.90 52.91 o -16 0 1 205.40 218.67 67.02 o -14 0 1 2.47 8.20 21.05 o -12 0 1 856.73 930.30 36.26 o -10 0 1 2259.94 2235.82 43.30 o -8 0 1 364.13 391.52 27.00 o -6 0 1 778.11 697.55 16.37 o -2 0 1 170.08 271.32 8.61 o 2 0 1 1107.54 1371.41 15.84 o 4 0 1 4571.41 4465.13 39.41 o 6 0 1 2559.52 2302.94 34.70 o 8 0 1 694.88 638.98 26.05 o 10 0 1 605.71 614.90 29.42 o 12 0 1 19.57 80.26 25.56 o 14 0 1 20.59 28.23 21.71 o -16 1 1 15.21 64.67 45.48 o -15 1 1 190.21 169.13 23.45 o -14 1 1 62.40 82.69 13.67 o -13 1 1 495.78 487.66 21.99 o -12 1 1 216.99 201.75 15.99 o -11 1 1 9.12 50.02 12.99 o -10 1 1 1336.41 1329.38 25.59 o -9 1 1 21.81 64.26 20.98 o -8 1 1 1.06 22.77 16.24 o -7 1 1 4905.34 4949.58 42.19 o -6 1 1 6826.53 6726.71 60.45 o -5 1 1 3121.26 3242.45 18.43 o -4 1 1 2497.74 2631.60 14.40 o -3 1 1 406.12 432.15 6.90 o 2 1 1 4676.10 4688.15 23.05 o 3 1 1 2232.58 2374.73 19.71 o 4 1 1 327.09 327.66 8.13 o 5 1 1 2728.09 2689.07 25.20 o 6 1 1 2777.38 2672.40 29.55 o 7 1 1 253.21 213.95 12.92 o 8 1 1 2588.53 2497.98 48.15 o 9 1 1 575.15 567.56 24.52 o 10 1 1 98.93 117.67 13.60 o 11 1 1 7.69 22.52 13.09 o 12 1 1 41.10 52.40 12.59 o 13 1 1 96.65 71.35 13.57 o 14 1 1 21.62 38.02 19.94 o 15 1 1 45.01 74.19 19.00 o -16 2 1 187.50 179.67 26.71 o -15 2 1 133.08 151.77 24.66 o -14 2 1 6.51 34.43 23.58 o -13 2 1 1316.57 1425.40 56.90 o -12 2 1 124.48 153.28 20.39 o -11 2 1 2558.20 2643.06 39.02 o -10 2 1 424.49 380.43 16.87 o -9 2 1 1085.78 1072.91 21.21 o -8 2 1 711.99 604.14 20.15 o -7 2 1 9912.15 10297.40 58.56 o -6 2 1 3045.93 3302.66 29.65 o -5 2 1 1488.05 1360.53 12.83 o -4 2 1 891.45 917.57 9.24 o -3 2 1 361.97 423.89 6.69 o -2 2 1 1033.30 1093.34 8.36 o -1 2 1 725.02 787.98 7.97 o 0 2 1 1578.19 1607.63 8.65 o 1 2 1 3981.41 4257.43 16.00 o 2 2 1 1826.55 1922.93 12.30 o 3 2 1 309.41 259.88 6.93 o 4 2 1 1817.85 1770.07 17.30 o 5 2 1 5.25 19.73 9.01 o 6 2 1 1449.21 1496.14 15.75 o 7 2 1 1989.29 1893.54 19.15 o 8 2 1 23.74 41.09 14.21 o 9 2 1 4726.56 4817.00 40.38 o 10 2 1 153.11 138.38 13.64 o 11 2 1 88.42 91.39 12.31 o 12 2 1 1756.11 1799.94 41.56 o 13 2 1 9.88 20.94 19.19 o 14 2 1 46.17 75.39 18.96 o 15 2 1 33.04 30.21 19.51 o -16 3 1 0.51 25.27 26.71 o -15 3 1 312.92 328.51 31.38 o -14 3 1 145.08 169.77 31.53 o -13 3 1 998.69 969.39 36.76 o -12 3 1 381.54 345.00 17.64 o -11 3 1 574.97 526.23 18.37 o -10 3 1 36.98 40.27 17.42 o -9 3 1 7.99 33.66 9.94 o -8 3 1 26.51 30.97 7.23 o -7 3 1 6264.66 6263.35 39.41 o -6 3 1 14.70 34.06 9.40 o -5 3 1 6439.63 6274.48 30.48 o -4 3 1 192.41 177.88 7.39 o -3 3 1 490.63 579.92 6.55 o -2 3 1 20586.18 21523.50 181.47 o -1 3 1 1221.50 1299.26 9.25 o 0 3 1 8152.01 8294.53 24.86 o 1 3 1 945.89 805.37 7.71 o 2 3 1 5247.25 5407.81 26.04 o 3 3 1 14759.45 14708.75 79.86 o 4 3 1 7304.91 7127.48 25.51 o 5 3 1 1954.54 1881.02 15.03 o 6 3 1 1566.00 1478.34 15.05 o 7 3 1 6472.79 6550.52 34.35 o 8 3 1 1714.48 1751.84 21.58 o 9 3 1 90.76 88.96 10.84 o 10 3 1 145.54 146.45 13.71 o 11 3 1 1120.58 1176.67 45.77 o 12 3 1 268.47 295.19 17.95 o 13 3 1 48.73 106.50 27.67 o 14 3 1 2318.69 2179.34 125.78 o 15 3 1 790.64 770.96 38.88 o -16 4 1 7.73 44.58 29.07 o -15 4 1 123.25 78.69 19.70 o -14 4 1 407.81 416.86 32.84 o -13 4 1 1323.58 1477.66 45.55 o -12 4 1 62.09 61.95 18.14 o -11 4 1 1102.92 1065.10 22.94 o -10 4 1 293.91 279.26 15.17 o -9 4 1 492.00 449.88 14.89 o -8 4 1 3359.42 3270.88 27.77 o -7 4 1 760.53 784.77 9.44 o -6 4 1 4151.30 4116.38 49.47 o -5 4 1 616.91 532.89 33.30 o -4 4 1 13182.01 13202.44 139.20 o -3 4 1 1138.65 1118.61 9.06 o -2 4 1 396.39 483.74 8.94 o -1 4 1 19.18 36.02 5.40 o 0 4 1 18034.85 18227.63 90.44 o 1 4 1 681.41 634.59 7.98 o 2 4 1 9134.31 8896.77 40.08 o 3 4 1 4351.20 4207.09 17.61 o 4 4 1 26.42 27.87 3.87 o 5 4 1 512.87 473.55 7.78 o 6 4 1 260.29 238.18 11.07 o 7 4 1 419.33 452.12 11.81 o 8 4 1 183.25 181.41 8.89 o 9 4 1 8694.40 9332.72 85.34 o 10 4 1 529.95 495.89 20.21 o 11 4 1 71.45 63.62 11.76 o 12 4 1 77.92 97.15 21.53 o 13 4 1 1322.82 1273.95 43.85 o 14 4 1 273.50 318.63 63.61 o 15 4 1 96.07 102.45 23.00 o -15 5 1 1639.70 1626.53 66.50 o -14 5 1 43.74 66.61 19.98 o -13 5 1 24.41 43.55 20.70 o -12 5 1 277.15 299.35 29.34 o -11 5 1 1342.46 1342.55 45.25 o -10 5 1 0.14 15.62 11.16 o -9 5 1 1038.86 966.69 12.11 o -8 5 1 11.56 8.44 19.23 o -7 5 1 1170.67 1171.55 30.46 o -6 5 1 84.56 57.84 17.81 o -5 5 1 3399.18 3327.92 36.80 o -4 5 1 734.28 612.44 43.20 o -3 5 1 6471.57 6800.67 66.97 o -2 5 1 6.30 25.53 5.52 o -1 5 1 1717.04 1673.21 11.65 o 0 5 1 13227.47 13164.39 48.20 o 1 5 1 4161.37 4125.18 34.62 o 2 5 1 1038.75 1069.49 10.47 o 3 5 1 8338.80 8401.54 32.77 o 4 5 1 769.56 747.75 10.31 o 5 5 1 80.87 86.13 5.19 o 6 5 1 3141.37 3144.01 39.55 o 7 5 1 3731.27 3890.09 24.57 o 8 5 1 277.70 233.26 14.81 o 9 5 1 1658.22 1615.75 32.37 o 10 5 1 62.98 76.93 8.53 o 11 5 1 2810.51 2882.70 55.31 o 12 5 1 121.23 89.49 19.29 o 13 5 1 261.99 256.94 27.82 o 14 5 1 35.54 47.99 25.23 o 15 5 1 676.22 732.38 42.04 o -15 6 1 7.29 34.90 30.76 o -14 6 1 73.60 107.98 40.41 o -13 6 1 129.54 157.01 24.06 o -12 6 1 265.69 295.66 27.49 o -11 6 1 2021.97 1959.44 52.12 o -10 6 1 8.25 46.20 24.82 o -9 6 1 4361.45 4324.57 56.57 o -8 6 1 218.40 210.20 22.81 o -7 6 1 73.52 51.11 13.59 o -6 6 1 203.91 237.30 19.61 o -5 6 1 20.13 47.45 18.43 o -4 6 1 1812.53 1903.39 13.13 o -3 6 1 161.00 145.22 6.05 o -2 6 1 249.78 221.82 7.45 o -1 6 1 1626.02 1422.85 12.42 o 0 6 1 1818.53 1654.96 19.93 o 1 6 1 5063.33 5174.94 34.87 o 2 6 1 4109.35 4453.48 33.70 o 3 6 1 29.06 38.26 4.29 o 4 6 1 156.67 177.16 8.55 o 5 6 1 9128.37 8992.33 73.16 o 6 6 1 475.45 519.57 24.73 o 7 6 1 1886.14 1824.38 48.28 o 8 6 1 620.41 599.87 29.88 o 9 6 1 13.70 35.37 21.81 o 10 6 1 679.01 723.83 53.73 o 11 6 1 33.96 48.06 20.60 o 12 6 1 141.71 182.91 28.17 o 13 6 1 1695.49 1825.26 52.42 o 14 6 1 4.11 22.03 24.26 o 15 6 1 3.39 39.49 27.60 o -15 7 1 397.04 412.76 32.54 o -14 7 1 49.57 68.53 20.45 o -13 7 1 125.02 140.08 21.54 o -12 7 1 86.66 130.68 22.45 o -11 7 1 1461.96 1467.25 43.46 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