#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:18:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180998 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/78/2207876.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_2207876_Fobs loop_ _publ_author_name 'Chen, Yue' _publ_section_title ; {6,6'-Dimethyl-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}cobalt(II) ; _journal_coeditor_code SG6048 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m144 _journal_page_last m145 _journal_volume 62 _journal_year 2006 _space_group_IT_number 36 _symmetry_space_group_name_Hall 'A -2 2a' _symmetry_space_group_name_H-M 'A 21 a m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.5288 _cell_length_b 10.3980 _cell_length_c 21.5534 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.7493 _cod_data_source_file sg6048Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in A 21 a m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.34 _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, -z' 'x+1/2, -y, z' 'x, y, -z' 'x, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' '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 -8 0 0 421.02 495.35 53.48 o -6 0 0 1083.46 1048.46 42.04 o -4 0 0 9764.22 9732.61 351.35 o -2 0 0 67671.80 58862.77 2108.64 o -8 2 0 632.09 680.79 31.10 o -7 2 0 357.97 406.84 21.51 o -6 2 0 1255.74 1337.95 46.70 o -5 2 0 991.38 991.07 32.18 o -4 2 0 315.76 289.16 10.64 o -3 2 0 3983.01 3957.77 121.26 o -2 2 0 3233.73 3136.35 91.35 o -1 2 0 152.91 198.44 8.70 o 0 2 0 69.34 48.51 3.53 o 2 2 0 2902.54 2888.29 157.11 o 3 2 0 4419.68 4457.21 209.08 o 4 2 0 234.81 228.65 18.61 o 5 2 0 1064.95 998.98 55.82 o 6 2 0 1340.63 1258.04 134.27 o 7 2 0 416.50 368.07 28.72 o 9 2 0 117.44 132.87 17.32 o -8 4 0 65.42 92.11 12.34 o -7 4 0 1135.06 1146.98 46.70 o -6 4 0 61.39 69.64 8.27 o -5 4 0 1382.38 1378.14 54.13 o -4 4 0 786.19 835.12 33.18 o -3 4 0 340.28 337.36 16.53 o -2 4 0 1685.49 1680.01 64.27 o -1 4 0 631.88 606.54 21.45 o 0 4 0 764.69 802.11 31.01 o 2 4 0 1778.29 1780.13 90.40 o 3 4 0 200.82 196.88 18.68 o 4 4 0 735.44 738.18 45.27 o 5 4 0 1377.66 1353.53 75.06 o 6 4 0 54.43 69.81 14.00 o 7 4 0 1076.00 1030.06 63.40 o 9 4 0 340.22 344.95 34.66 o -8 6 0 68.62 61.95 13.18 o -7 6 0 465.09 485.16 30.09 o -6 6 0 29.03 20.84 5.98 o -5 6 0 1315.94 1302.41 52.95 o -4 6 0 96.32 87.73 10.65 o -3 6 0 2706.33 2529.36 98.33 o -2 6 0 4.44 21.12 5.19 o -1 6 0 1095.16 1056.88 34.75 o 0 6 0 981.72 944.78 36.76 o 1 6 0 1314.50 1302.47 62.81 o 2 6 0 0.78 11.65 5.86 o 3 6 0 2872.33 2831.31 138.77 o 4 6 0 98.22 99.05 12.25 o 5 6 0 1355.97 1327.79 73.43 o 6 6 0 23.20 17.61 7.10 o 7 6 0 456.33 472.49 33.74 o 8 6 0 65.50 35.10 15.43 o -8 8 0 25.88 25.31 11.87 o -7 8 0 99.52 96.60 16.36 o -6 8 0 401.01 377.98 33.78 o -5 8 0 847.34 791.91 40.78 o -4 8 0 1436.14 1291.06 59.43 o -3 8 0 2821.76 2713.14 121.11 o -2 8 0 5890.88 5449.65 289.32 o -1 8 0 1768.95 1773.92 109.42 o 0 8 0 6183.60 5872.48 245.99 o 1 8 0 1944.06 2176.74 77.87 o 2 8 0 5787.84 5705.92 238.74 o 3 8 0 2904.95 2932.07 170.36 o 4 8 0 1344.98 1239.06 72.40 o 5 8 0 827.99 809.20 49.67 o 6 8 0 384.05 429.67 40.77 o 7 8 0 89.10 95.61 34.46 o -6 10 0 154.07 178.16 23.29 o -5 10 0 121.54 146.81 18.61 o -4 10 0 315.16 313.53 30.02 o -3 10 0 43.86 51.45 21.38 o -2 10 0 501.17 511.84 36.73 o -1 10 0 49.44 47.92 11.49 o 0 10 0 642.18 703.10 56.72 o 1 10 0 42.37 74.68 13.70 o 2 10 0 548.86 528.60 50.56 o 3 10 0 40.63 52.16 7.95 o 4 10 0 353.99 363.10 21.46 o 5 10 0 108.40 90.70 10.65 o 6 10 0 176.53 165.97 14.98 o -4 12 0 312.80 294.29 30.56 o -3 12 0 1.05 -0.38 8.66 o -2 12 0 270.17 240.96 56.41 o -1 12 0 21.32 46.65 11.52 o 0 12 0 183.35 195.94 37.94 o 1 12 0 21.27 64.90 14.15 o 2 12 0 249.48 280.27 61.23 o 3 12 0 0.16 -6.48 9.32 o 4 12 0 278.32 308.21 31.32 o 5 12 0 7.06 11.45 8.96 o -8 1 1 516.32 562.98 25.70 o -7 1 1 114.22 131.12 7.10 o -6 1 1 1115.20 1111.11 24.69 o -5 1 1 512.45 516.16 11.96 o -4 1 1 3385.87 3635.84 68.68 o -3 1 1 1077.75 1115.77 23.65 o -2 1 1 15207.59 16076.31 330.96 o -1 1 1 6593.96 6525.65 147.93 o 0 1 1 37522.82 33767.07 855.80 o 1 1 1 6432.45 6454.43 190.25 o 2 1 1 14354.88 15425.77 649.84 o 3 1 1 1109.93 1243.93 82.64 o 4 1 1 3184.84 3456.50 255.97 o 5 1 1 542.04 478.89 42.68 o 6 1 1 1112.72 1112.32 61.11 o 7 1 1 136.16 126.92 9.40 o 8 1 1 507.42 486.19 25.66 o -9 3 1 258.39 278.92 38.72 o -8 3 1 238.56 240.29 15.58 o -7 3 1 738.08 727.57 22.88 o -6 3 1 320.54 331.47 13.08 o -5 3 1 1949.46 1861.94 48.72 o -4 3 1 392.09 411.21 10.84 o -3 3 1 3022.42 2781.52 67.66 o -2 3 1 1471.85 1620.45 37.46 o -1 3 1 6610.17 6810.36 164.50 o 0 3 1 65.32 85.59 3.46 o 1 3 1 6802.62 6945.78 219.37 o 2 3 1 1156.75 1329.44 114.05 o 3 3 1 3402.59 3140.98 86.85 o 4 3 1 255.58 273.07 16.02 o 5 3 1 2150.81 2040.87 72.56 o 6 3 1 293.82 279.20 16.55 o 7 3 1 770.27 737.24 35.89 o 8 3 1 226.76 244.64 24.39 o 9 3 1 249.22 291.50 35.14 o -8 5 1 18.84 2.12 5.25 o -7 5 1 898.86 924.04 32.99 o -6 5 1 107.01 119.96 7.77 o -5 5 1 1922.96 1862.40 51.32 o -4 5 1 665.48 660.00 20.13 o -3 5 1 1934.55 1928.21 53.00 o -2 5 1 2428.59 2493.47 66.56 o -1 5 1 196.17 212.09 7.47 o 0 5 1 1439.82 1367.90 36.36 o 1 5 1 376.28 391.97 20.57 o 2 5 1 2449.98 2630.36 93.81 o 3 5 1 2100.36 2093.34 74.44 o 4 5 1 668.62 669.33 27.87 o 5 5 1 1947.80 1891.41 71.44 o 6 5 1 110.60 125.42 10.28 o 7 5 1 911.64 949.28 55.95 o 8 5 1 20.82 15.83 9.90 o 9 5 1 294.15 280.09 23.09 o -8 7 1 100.95 133.70 25.38 o -7 7 1 155.22 144.33 14.00 o -6 7 1 354.59 349.77 17.05 o -5 7 1 1040.77 1029.60 32.77 o -4 7 1 919.01 818.48 25.90 o -3 7 1 3572.09 3545.91 100.20 o -2 7 1 2231.83 2037.60 67.86 o -1 7 1 5035.65 5285.55 158.28 o 0 7 1 3131.87 3077.58 86.10 o 1 7 1 5158.67 5363.30 172.38 o 2 7 1 2117.65 1982.88 68.55 o 3 7 1 3665.42 3641.91 132.43 o 4 7 1 834.30 765.17 33.65 o 5 7 1 1055.63 1034.79 42.40 o 6 7 1 315.64 286.10 16.72 o 7 7 1 142.58 129.79 12.36 o 8 7 1 84.26 95.88 23.19 o -7 9 1 87.19 108.67 14.85 o -6 9 1 189.15 183.41 15.50 o -5 9 1 324.82 334.78 18.61 o -4 9 1 533.91 503.61 23.06 o -3 9 1 219.92 216.46 13.46 o -2 9 1 1159.80 1053.58 46.28 o -1 9 1 0.46 -2.26 4.18 o 0 9 1 1045.00 1077.09 51.04 o 1 9 1 5.00 9.90 3.74 o 2 9 1 1184.56 1187.87 38.19 o 3 9 1 207.20 203.43 19.87 o 4 9 1 536.04 522.42 21.32 o 5 9 1 289.64 293.07 15.93 o 6 9 1 203.11 179.19 12.36 o 7 9 1 73.36 62.53 10.21 o -5 11 1 44.28 45.71 11.60 o -4 11 1 345.92 304.58 21.17 o -3 11 1 14.26 18.12 9.36 o -2 11 1 487.15 443.94 26.33 o -1 11 1 18.94 11.80 6.75 o 0 11 1 554.38 605.75 30.87 o 1 11 1 19.68 17.47 8.02 o 2 11 1 471.82 507.29 34.78 o 3 11 1 17.44 25.62 6.71 o 4 11 1 322.00 317.30 14.73 o 5 11 1 49.92 58.26 6.61 o 6 11 1 156.95 169.41 22.41 o -1 13 1 13.39 5.11 6.09 o 0 13 1 268.78 341.04 24.02 o 1 13 1 22.14 14.28 7.89 o 2 13 1 198.76 239.03 19.44 o 3 13 1 45.38 57.64 14.00 o -8 0 2 250.70 213.47 17.88 o -6 0 2 1854.54 1869.52 57.69 o -4 0 2 6411.87 6671.69 170.99 o -2 0 2 72388.78 65457.83 1922.62 o 0 0 2 23109.56 20025.20 715.41 o 2 0 2 73084.90 67283.00 3357.35 o 6 0 2 1882.40 1696.32 144.04 o -9 2 2 50.58 77.08 14.12 o -8 2 2 377.65 414.37 23.10 o -7 2 2 357.49 383.82 17.18 o -6 2 2 840.82 861.85 23.57 o -5 2 2 1077.48 1095.14 28.42 o -4 2 2 2735.03 2731.95 62.83 o -3 2 2 1093.72 1143.56 27.73 o -2 2 2 1322.17 1297.67 31.77 o -1 2 2 3188.79 3428.67 90.71 o 0 2 2 4796.48 5074.02 129.23 o 1 2 2 3412.51 3668.39 90.69 o 2 2 2 991.45 1031.40 43.98 o 3 2 2 1121.34 1174.79 35.41 o 4 2 2 2572.67 2603.45 80.43 o 5 2 2 1235.64 1229.76 36.58 o 6 2 2 784.31 836.70 35.14 o 7 2 2 376.93 372.20 26.64 o 8 2 2 378.12 393.63 23.28 o 9 2 2 61.30 93.78 25.06 o -9 4 2 323.31 381.81 28.12 o -8 4 2 70.36 73.49 10.55 o -7 4 2 713.26 703.58 26.35 o -6 4 2 181.53 185.15 11.42 o -5 4 2 1475.11 1476.85 43.54 o -4 4 2 196.68 197.71 8.71 o -3 4 2 1817.41 1770.99 42.10 o -2 4 2 1264.66 1422.80 37.10 o -1 4 2 242.28 252.07 9.14 o 0 4 2 2727.98 2957.08 76.18 o 1 4 2 384.65 379.97 11.44 o 2 4 2 1200.83 1347.30 52.51 o 3 4 2 1828.97 1787.78 66.32 o 4 4 2 231.27 205.54 12.54 o 5 4 2 1396.32 1443.07 56.34 o 6 4 2 178.11 145.60 11.15 o 7 4 2 698.48 739.09 32.42 o 8 4 2 64.22 51.49 8.25 o 9 4 2 314.34 324.75 31.45 o -9 6 2 158.41 190.68 39.00 o -8 6 2 52.07 43.58 8.83 o -7 6 2 396.34 393.82 24.30 o -6 6 2 89.37 98.50 8.43 o -5 6 2 1208.86 1172.53 38.72 o -4 6 2 110.30 122.01 9.64 o -3 6 2 1732.12 1741.56 59.17 o -2 6 2 674.65 652.93 22.33 o -1 6 2 2334.11 2363.58 62.07 o 0 6 2 224.20 237.34 8.42 o 1 6 2 2340.04 2372.68 72.01 o 2 6 2 652.17 653.40 22.61 o 3 6 2 1833.19 1690.89 59.45 o 4 6 2 88.67 98.45 9.84 o 5 6 2 1252.61 1142.31 41.79 o 6 6 2 78.59 81.03 7.37 o 7 6 2 420.15 414.32 23.29 o 8 6 2 43.99 47.92 17.28 o -8 8 2 97.60 73.26 16.14 o -7 8 2 163.86 181.04 13.06 o -6 8 2 295.42 310.83 17.79 o -5 8 2 525.69 545.10 21.57 o -4 8 2 1387.57 1336.17 43.90 o -3 8 2 968.09 920.80 32.13 o -2 8 2 1764.63 1545.26 50.10 o -1 8 2 2537.70 2570.94 87.77 o 0 8 2 3392.75 3274.89 108.68 o 1 8 2 2487.55 2685.79 81.05 o 2 8 2 1736.82 1604.70 50.45 o 3 8 2 979.49 976.70 32.40 o 4 8 2 1369.68 1321.31 43.80 o 5 8 2 528.14 509.66 20.78 o 6 8 2 287.79 275.94 19.19 o 7 8 2 161.59 184.01 15.42 o -6 10 2 164.77 175.80 16.47 o -5 10 2 13.79 27.95 6.53 o -4 10 2 339.24 324.43 18.96 o -3 10 2 56.16 66.77 7.93 o -2 10 2 738.47 705.43 32.52 o -1 10 2 3.25 -3.90 4.27 o 0 10 2 870.55 857.24 37.74 o 1 10 2 6.54 6.16 5.67 o 2 10 2 755.86 735.47 29.28 o 3 10 2 46.28 47.23 6.70 o 4 10 2 358.31 372.21 17.95 o 5 10 2 9.51 1.07 4.78 o 6 10 2 169.56 175.10 13.95 o -4 12 2 231.68 226.02 19.23 o -3 12 2 2.70 7.35 6.28 o -2 12 2 300.69 314.71 21.58 o -1 12 2 0.72 -5.00 5.05 o 0 12 2 323.16 369.32 40.94 o 1 12 2 0.43 0.37 12.32 o 2 12 2 274.14 315.93 22.02 o 3 12 2 2.09 -2.60 6.12 o 4 12 2 217.04 289.83 20.70 o -9 1 3 91.61 100.02 16.22 o -8 1 3 215.13 196.52 21.12 o -7 1 3 235.13 231.48 12.26 o -6 1 3 1742.13 1785.14 45.35 o -5 1 3 529.05 547.58 15.38 o -4 1 3 5551.85 5952.62 134.78 o -3 1 3 1516.46 1623.22 38.44 o -2 1 3 17960.09 18487.77 447.66 o -1 1 3 12160.31 12952.17 329.12 o 0 1 3 6795.84 7489.72 190.30 o 1 1 3 12545.62 13008.44 352.53 o 2 1 3 18360.87 18930.12 547.68 o 3 1 3 1561.34 1643.70 49.42 o 4 1 3 5511.90 5713.61 189.78 o 5 1 3 586.01 609.46 21.56 o 6 1 3 1690.78 1721.81 54.96 o 7 1 3 256.78 234.26 17.67 o 8 1 3 204.04 188.30 14.53 o 9 1 3 103.30 147.31 27.11 o -9 3 3 124.01 107.79 13.32 o -8 3 3 183.99 186.96 15.16 o -7 3 3 276.99 263.38 15.67 o -6 3 3 421.54 402.71 21.97 o -5 3 3 932.45 932.84 25.35 o -4 3 3 1870.05 1963.56 51.63 o -3 3 3 3906.47 3848.19 99.65 o -2 3 3 679.68 677.83 20.73 o -1 3 3 4333.88 4437.12 115.03 o 0 3 3 8.08 8.82 1.75 o 1 3 3 4537.36 4554.10 114.94 o 2 3 3 865.73 852.81 20.88 o 3 3 3 3909.62 3879.51 99.52 o 4 3 3 1846.60 1930.98 55.02 o 5 3 3 869.22 814.58 31.83 o 6 3 3 365.71 361.17 15.60 o 7 3 3 257.61 261.04 19.11 o 8 3 3 179.68 183.72 14.80 o 9 3 3 123.59 145.41 18.78 o -9 5 3 220.79 246.68 25.90 o -8 5 3 16.40 12.17 5.80 o -7 5 3 658.70 656.71 24.69 o -6 5 3 62.47 69.48 6.94 o -5 5 3 1235.32 1217.09 39.27 o -4 5 3 146.11 160.67 13.33 o -3 5 3 1889.88 1787.77 52.42 o -2 5 3 231.51 259.40 8.77 o -1 5 3 3803.75 3838.49 96.01 o 0 5 3 2171.24 2634.33 68.60 o 1 5 3 3578.52 3594.38 95.78 o 2 5 3 215.05 229.47 10.45 o 3 5 3 1647.26 1565.87 51.88 o 4 5 3 155.55 159.56 8.98 o 5 5 3 1204.80 1168.92 38.72 o 6 5 3 64.31 65.18 8.02 o 7 5 3 655.96 636.57 35.42 o 8 5 3 16.45 23.54 6.66 o 9 5 3 224.49 191.84 24.00 o -8 7 3 43.41 30.04 9.09 o -7 7 3 387.98 392.62 21.91 o -6 7 3 163.38 169.73 11.51 o -5 7 3 683.76 655.54 25.13 o -4 7 3 783.83 698.98 25.55 o -3 7 3 1263.75 1198.91 41.59 o -2 7 3 1149.25 995.39 34.19 o -1 7 3 2948.79 3041.81 84.20 o 0 7 3 838.69 803.25 23.00 o 1 7 3 2903.88 2979.44 100.73 o 2 7 3 1190.56 1110.43 34.69 o 3 7 3 1412.56 1387.70 42.18 o 4 7 3 772.20 743.36 25.61 o 5 7 3 772.27 728.66 25.23 o 6 7 3 148.90 139.50 14.60 o 7 7 3 438.01 402.14 27.11 o 8 7 3 45.29 67.11 9.68 o -7 9 3 66.02 56.62 8.12 o -6 9 3 271.14 279.82 16.18 o -5 9 3 91.94 109.00 9.23 o -4 9 3 591.54 593.22 22.55 o -3 9 3 460.84 451.54 18.38 o -2 9 3 974.12 912.23 31.01 o -1 9 3 884.94 808.25 38.31 o 0 9 3 2370.11 2321.43 89.05 o 1 9 3 847.54 740.49 26.84 o 2 9 3 921.06 891.80 31.20 o 3 9 3 395.37 410.19 18.45 o 4 9 3 615.56 575.57 23.87 o 5 9 3 78.87 91.46 8.63 o 6 9 3 275.51 284.49 19.84 o 7 9 3 60.42 39.97 14.27 o -5 11 3 34.14 51.95 9.58 o -4 11 3 270.32 279.62 20.22 o -3 11 3 22.36 19.67 6.08 o -2 11 3 421.88 362.48 22.62 o -1 11 3 0.32 4.40 5.37 o 0 11 3 441.95 489.90 26.56 o 1 11 3 0.71 -0.95 5.75 o 2 11 3 412.16 369.05 23.48 o 3 11 3 22.87 22.05 6.70 o 4 11 3 271.81 285.78 16.50 o 5 11 3 32.91 26.09 10.69 o -1 13 3 115.12 136.85 14.77 o 0 13 3 84.66 94.76 12.37 o 1 13 3 110.13 116.22 13.91 o 2 13 3 126.25 189.10 23.98 o 3 13 3 41.92 51.98 14.25 o -8 0 4 491.56 510.56 29.76 o -6 0 4 1380.50 1420.65 44.28 o -4 0 4 8294.90 8498.35 251.38 o -2 0 4 8584.65 8270.66 273.96 o 0 0 4 483.53 323.07 12.70 o 2 0 4 9941.79 8997.00 434.15 o 4 0 4 8685.32 8655.25 438.80 o 6 0 4 1354.29 1286.06 138.50 o -9 2 4 88.63 95.27 11.49 o -8 2 4 121.16 138.34 13.63 o -7 2 4 123.57 131.84 15.06 o -6 2 4 1498.36 1538.68 41.84 o -5 2 4 754.77 733.55 25.13 o -4 2 4 4153.88 4237.99 106.71 o -3 2 4 3114.86 3246.47 85.51 o -2 2 4 6784.35 7086.66 180.75 o -1 2 4 5347.09 5594.22 143.61 o 0 2 4 9.16 16.60 1.72 o 1 2 4 5383.90 5672.45 143.53 o 2 2 4 6739.41 7094.28 194.04 o 3 2 4 3222.67 3369.67 85.49 o 4 2 4 3898.30 4006.04 106.47 o 5 2 4 738.01 703.64 20.74 o 6 2 4 1342.50 1486.51 59.80 o 7 2 4 144.94 139.43 11.68 o 8 2 4 98.72 97.27 10.84 o 9 2 4 100.81 123.98 12.79 o -9 4 4 168.18 218.48 17.71 o -8 4 4 50.50 48.58 9.70 o -7 4 4 434.90 438.31 24.58 o -6 4 4 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