#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:49:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181103 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/83/2218349.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_2218349_Fobs loop_ _publ_author_name 'Li, Sheng' 'Wang, Shou-Bin' 'Tang, Kun' 'Ma, Yuan-Fang' _publ_section_title ; Tris[2-(propyliminomethyl)phenolato-\k^2^N,O]cobalt(III) ; _journal_coeditor_code CF2198 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m823 _journal_volume 64 _journal_year 2008 _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 19.5885 _cell_length_b 19.5885 _cell_length_c 29.8770 _exptl_crystal_F_000 4608.00 _reflns_d_resolution_high 0.8315 _cod_data_source_file cf2198Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1215.55 _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+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 1477554.25 1474974.25 40088.59 o 2 2 0 231164.78 226206.22 5590.02 o -2 4 0 564432.56 615225.94 12030.76 o 2 4 0 259.90 90.82 100.71 o 4 4 0 218145.72 230361.41 5024.95 o -4 6 0 123525.23 126989.69 2832.88 o -2 6 0 4608.26 4271.62 142.81 o 2 6 0 62234.90 64059.55 1074.33 o 4 6 0 108228.56 104453.27 2643.54 o 6 6 0 205000.67 218351.39 3931.36 o -6 8 0 38251.26 40718.17 627.44 o -4 8 0 38438.88 41063.97 1227.77 o -2 8 0 25565.40 24183.35 620.77 o 2 8 0 343.33 315.42 110.51 o 4 8 0 23329.54 25088.82 578.13 o 6 8 0 26746.84 28974.32 738.74 o 8 8 0 684.35 722.22 135.73 o -8 10 0 613.67 881.23 149.15 o -6 10 0 4.07 85.30 91.28 o -4 10 0 2093.98 1801.61 191.32 o -2 10 0 4101.38 4126.82 235.25 o 0 10 0 1978.76 2544.00 218.63 o 2 10 0 13358.20 11735.37 443.97 o 4 10 0 14983.20 15949.19 560.58 o 6 10 0 25.01 17.28 78.08 o 8 10 0 465.96 303.03 111.54 o 10 10 0 3048.35 2647.11 280.75 o -10 12 0 36.92 44.67 129.51 o -8 12 0 82.75 179.18 119.80 o -4 12 0 20.48 66.98 91.45 o -2 12 0 3907.13 4627.95 276.17 o 2 12 0 15.99 61.14 79.69 o 4 12 0 599.30 638.15 139.11 o 6 12 0 622.58 548.54 132.40 o 8 12 0 188.28 160.04 130.29 o 10 12 0 131.61 250.26 141.29 o 12 12 0 66.71 216.86 172.18 o -12 14 0 681.89 524.91 243.29 o -10 14 0 132.18 156.12 177.38 o -8 14 0 887.71 625.37 215.14 o -6 14 0 108.31 46.67 108.66 o -4 14 0 445.66 499.41 149.31 o -2 14 0 6295.16 6343.29 315.29 o 0 14 0 3101.63 3568.85 327.10 o 2 14 0 1962.50 1700.54 247.32 o 4 14 0 2068.78 1954.59 211.31 o 6 14 0 2250.42 1733.33 293.19 o 8 14 0 1026.05 750.19 235.18 o 10 14 0 22.54 25.11 151.59 o 12 14 0 150.52 40.51 203.77 o 14 14 0 2.20 169.88 248.51 o -14 16 0 5.33 153.16 273.86 o -12 16 0 1325.21 1426.92 393.27 o -10 16 0 3842.63 4660.06 490.66 o -8 16 0 812.78 476.63 223.32 o -6 16 0 1999.68 2403.63 355.80 o -4 16 0 4030.73 4060.29 418.71 o -2 16 0 5295.01 5303.54 410.11 o 0 16 0 12908.91 13363.44 533.29 o 2 16 0 4374.23 4868.73 463.69 o 4 16 0 449.02 726.67 229.81 o 6 16 0 30.60 165.63 183.76 o 8 16 0 82.45 95.06 186.01 o 10 16 0 954.49 1287.39 358.31 o 12 16 0 76.13 56.77 233.27 o 14 16 0 53.54 128.93 259.57 o 16 16 0 190.32 232.52 306.54 o -14 18 0 1.88 67.95 327.26 o -12 18 0 5.49 91.18 288.86 o -10 18 0 5.53 106.00 259.83 o -8 18 0 629.18 621.22 284.95 o -6 18 0 193.51 349.51 250.94 o -4 18 0 1374.77 1520.97 315.20 o -2 18 0 1968.35 2249.68 354.99 o 0 18 0 1263.70 1268.51 346.94 o 2 18 0 2871.66 2655.81 394.98 o 4 18 0 7709.60 8201.23 593.03 o 6 18 0 4878.61 4847.97 505.50 o 8 18 0 1376.18 1601.03 335.83 o 10 18 0 3.48 4.38 216.25 o 12 18 0 235.09 322.17 312.61 o 14 18 0 0.07 100.69 300.58 o -12 20 0 3.08 38.81 320.96 o -10 20 0 0.27 187.89 267.10 o -8 20 0 21.04 70.56 233.22 o -6 20 0 28.81 249.49 256.13 o -4 20 0 999.30 301.94 361.33 o -2 20 0 400.69 876.52 325.39 o 0 20 0 717.00 955.60 329.67 o 2 20 0 833.36 891.46 350.56 o 4 20 0 2497.60 2891.28 512.36 o 6 20 0 3345.55 3703.16 497.52 o 8 20 0 699.58 465.35 301.80 o 10 20 0 2.51 37.46 263.06 o 12 20 0 129.91 126.16 295.86 o -8 22 0 4.72 22.54 358.55 o -6 22 0 101.32 62.41 347.90 o -4 22 0 10.29 256.73 378.24 o -2 22 0 105.44 606.83 410.40 o 0 22 0 242.86 560.13 328.67 o 2 22 0 3644.56 4047.90 610.95 o 4 22 0 3511.54 3225.87 582.27 o 6 22 0 2295.43 2648.56 513.33 o 8 22 0 666.88 616.69 459.57 o 0 1 1 63919.99 71333.20 1107.34 o -2 3 1 19513.98 21772.58 310.43 o -3 4 1 73470.75 75328.67 984.28 o -1 4 1 32439.26 34994.72 509.06 o 1 4 1 12952.77 14613.62 173.28 o 3 4 1 981.20 942.75 38.20 o -4 5 1 7205.46 7715.99 168.78 o -2 5 1 53162.15 54978.31 830.24 o 0 5 1 4193.40 3823.69 130.26 o 2 5 1 7018.34 7366.34 160.36 o 4 5 1 7057.26 6637.90 132.12 o -5 6 1 8554.96 9031.21 198.07 o -3 6 1 6597.11 6037.30 145.81 o -1 6 1 21949.06 21290.90 240.23 o 1 6 1 11117.75 10209.19 182.68 o 3 6 1 40699.52 41695.31 634.10 o -6 7 1 31123.03 32053.08 477.61 o -4 7 1 28119.99 30072.74 644.64 o -2 7 1 12677.80 12412.40 229.02 o 0 7 1 2891.62 2852.73 119.88 o 2 7 1 26167.87 25806.07 286.05 o 6 7 1 23033.65 25045.27 351.81 o -5 8 1 2932.25 3181.50 141.50 o -3 8 1 1239.92 1073.59 89.08 o -1 8 1 1610.84 1811.70 109.03 o 1 8 1 4238.03 4318.61 134.08 o 3 8 1 2065.21 1884.75 113.26 o 5 8 1 47877.11 52103.16 875.73 o 7 8 1 35005.01 36176.67 618.59 o -8 9 1 685.77 734.02 101.27 o -6 9 1 8124.35 8369.35 236.68 o -4 9 1 57376.24 61682.40 932.29 o -2 9 1 25702.30 26456.77 364.47 o 0 9 1 4705.61 4201.02 137.24 o 2 9 1 21912.93 22426.32 316.05 o 4 9 1 41958.21 40554.56 879.18 o 6 9 1 15662.50 15785.99 283.10 o 8 9 1 5464.08 5387.05 188.90 o -9 10 1 1410.86 1293.88 128.95 o -7 10 1 1101.78 1479.57 131.19 o -5 10 1 2952.25 2918.65 153.42 o -3 10 1 365.97 219.45 71.39 o -1 10 1 161.05 79.17 49.37 o 1 10 1 162.86 59.93 51.46 o 3 10 1 9808.09 9637.80 221.41 o 5 10 1 47205.12 48696.34 764.81 o 7 10 1 799.59 890.46 102.59 o 9 10 1 161.52 218.94 74.75 o -10 11 1 369.17 426.78 111.92 o -8 11 1 16.60 70.02 70.43 o -6 11 1 28.93 113.87 68.52 o -4 11 1 1295.91 1194.83 117.38 o -2 11 1 7531.25 6599.56 191.77 o 0 11 1 5885.83 5320.59 183.81 o 2 11 1 24216.37 23568.36 364.96 o 4 11 1 12916.16 11716.38 260.73 o 6 11 1 3969.11 4184.36 181.48 o 8 11 1 5755.48 5618.09 230.96 o 10 11 1 2798.65 2347.98 196.39 o -11 12 1 439.90 266.17 124.66 o -9 12 1 217.45 74.22 82.33 o -7 12 1 669.20 800.49 106.81 o -5 12 1 2717.85 2643.49 168.56 o -3 12 1 2901.46 2634.26 156.44 o -1 12 1 5020.39 4494.66 185.13 o 1 12 1 85.47 186.08 72.06 o 3 12 1 3111.09 3377.72 171.10 o 5 12 1 16264.12 15241.49 425.98 o 7 12 1 2160.59 2009.60 165.45 o 9 12 1 241.92 304.45 105.07 o 11 12 1 464.16 458.47 122.12 o -12 13 1 50.37 101.44 129.97 o -10 13 1 1.27 50.54 106.23 o -8 13 1 2.87 49.39 88.50 o -6 13 1 129.60 235.58 84.46 o -4 13 1 1653.24 1660.89 145.68 o -2 13 1 9153.98 8611.26 251.09 o 0 13 1 21626.40 22581.96 368.77 o 2 13 1 20619.07 20334.65 362.62 o 4 13 1 5016.39 5038.73 200.06 o 6 13 1 11215.44 10712.36 291.85 o 8 13 1 9195.92 8315.22 329.41 o 10 13 1 1860.71 1824.37 203.01 o 12 13 1 22.89 128.47 137.13 o -13 14 1 352.99 284.74 178.44 o -11 14 1 277.51 489.81 162.87 o -9 14 1 814.93 682.34 161.49 o -7 14 1 21.34 128.06 91.97 o -5 14 1 524.14 521.07 104.88 o -3 14 1 7888.35 7697.15 251.25 o -1 14 1 9861.10 9683.06 264.77 o 1 14 1 4119.13 4018.32 218.68 o 3 14 1 4053.18 4051.04 214.74 o 5 14 1 28.71 88.35 96.79 o 7 14 1 1.79 58.20 97.77 o 9 14 1 0.59 48.62 111.04 o 11 14 1 731.21 807.32 194.55 o 13 14 1 373.20 409.65 184.21 o -14 15 1 455.43 493.62 211.33 o -12 15 1 1.31 63.12 142.54 o -10 15 1 148.46 98.08 128.01 o -8 15 1 20.27 43.86 116.22 o -6 15 1 1.34 58.71 87.38 o -4 15 1 1281.77 1318.05 144.29 o -2 15 1 4468.67 4842.93 245.68 o 0 15 1 10620.40 10516.74 313.16 o 2 15 1 8075.06 7560.73 321.12 o 4 15 1 3444.44 3712.73 285.37 o 6 15 1 1908.15 1750.16 219.83 o 8 15 1 2427.08 2552.21 254.07 o 10 15 1 1790.47 1639.27 237.85 o 12 15 1 100.82 131.09 167.99 o 14 15 1 155.14 177.05 173.67 o -15 16 1 2.28 111.91 190.18 o -13 16 1 507.24 229.19 182.54 o -11 16 1 14.70 208.20 142.86 o -9 16 1 1327.24 1175.37 210.15 o -7 16 1 721.05 610.56 163.17 o -5 16 1 26.35 81.82 100.27 o -3 16 1 1365.50 1655.31 193.15 o -1 16 1 10719.85 10086.79 340.12 o 1 16 1 3816.99 4068.23 274.81 o 3 16 1 1218.74 1167.99 189.29 o 5 16 1 807.35 724.77 162.79 o 7 16 1 0.41 106.83 115.11 o 9 16 1 714.47 607.76 164.99 o 11 16 1 11.49 0.00 144.98 o 13 16 1 316.62 599.83 214.62 o 15 16 1 1528.57 1476.61 297.33 o -16 17 1 294.75 314.06 245.00 o -14 17 1 307.13 259.03 210.43 o -12 17 1 209.16 405.55 199.65 o -10 17 1 429.92 398.04 170.89 o -8 17 1 798.99 716.35 215.79 o -6 17 1 74.09 90.91 137.70 o -4 17 1 177.10 326.79 138.51 o -2 17 1 94.88 212.51 113.28 o 0 17 1 110.83 195.80 123.37 o 2 17 1 325.74 386.10 147.09 o 4 17 1 1750.18 2087.70 246.81 o 6 17 1 553.45 628.55 166.82 o 8 17 1 1107.13 1273.47 215.78 o 10 17 1 1127.99 1370.67 268.05 o 12 17 1 1771.01 1832.82 305.46 o 14 17 1 1137.74 1114.40 284.20 o 16 17 1 5.95 141.94 216.55 o -15 18 1 12.62 212.03 255.65 o -13 18 1 0.40 56.58 215.52 o -11 18 1 229.10 382.97 229.64 o -9 18 1 112.06 128.74 167.40 o -7 18 1 624.41 748.24 211.06 o -5 18 1 44.22 115.61 135.71 o -3 18 1 284.80 413.08 144.49 o -1 18 1 2679.43 3173.62 319.63 o 1 18 1 498.07 622.08 184.90 o 3 18 1 2.34 83.45 127.78 o 5 18 1 10.87 79.85 130.21 o 7 18 1 6.77 42.55 130.36 o 9 18 1 102.61 228.77 158.60 o 11 18 1 9.17 89.36 181.64 o 13 18 1 492.15 789.54 234.72 o 15 18 1 662.51 807.47 276.21 o -12 19 1 616.11 490.46 264.57 o -10 19 1 564.34 755.57 233.50 o -8 19 1 108.26 263.97 174.72 o -6 19 1 241.64 275.16 188.98 o -4 19 1 21.95 72.60 137.66 o -2 19 1 185.52 422.10 189.41 o 0 19 1 1.63 86.87 161.68 o 2 19 1 124.57 237.31 155.51 o 4 19 1 247.56 353.90 173.06 o 6 19 1 914.28 1055.74 205.76 o 8 19 1 2340.09 2562.37 319.63 o 10 19 1 847.60 1090.73 261.05 o 12 19 1 1233.55 1382.01 295.96 o -11 20 1 77.94 251.64 216.48 o -9 20 1 564.91 720.28 241.65 o -7 20 1 780.95 812.64 237.89 o -5 20 1 15.49 259.96 212.81 o -3 20 1 1418.05 1577.29 317.88 o -1 20 1 578.32 555.95 210.76 o 1 20 1 2.41 62.78 169.90 o 3 20 1 114.75 267.73 178.73 o 5 20 1 14.52 67.10 152.90 o 7 20 1 40.50 159.56 161.17 o 9 20 1 119.88 230.68 202.47 o 11 20 1 106.30 256.99 216.14 o -10 21 1 953.97 1381.51 294.84 o -8 21 1 209.20 278.94 202.40 o -6 21 1 7.70 36.69 195.09 o -4 21 1 50.69 205.62 229.78 o -2 21 1 0.20 37.36 161.17 o 0 21 1 103.83 116.55 179.06 o 2 21 1 290.78 240.04 191.69 o 4 21 1 568.18 1033.82 250.71 o 6 21 1 791.09 874.39 251.67 o 8 21 1 540.64 641.52 277.95 o 10 21 1 206.32 82.63 193.53 o -7 22 1 462.43 702.70 323.16 o -5 22 1 145.79 263.22 266.87 o -3 22 1 179.79 325.75 267.20 o -1 22 1 0.99 84.59 186.95 o 1 22 1 98.02 190.78 208.08 o 3 22 1 1.52 89.40 181.98 o 5 22 1 2.73 224.39 207.37 o 7 22 1 8.01 67.99 228.92 o -4 23 1 179.57 435.49 304.32 o -2 23 1 1.81 69.91 233.71 o 0 23 1 0.96 75.98 189.57 o 2 23 1 7.58 138.21 210.75 o 4 23 1 0.37 109.80 188.69 o 0 2 2 22890.96 24641.55 220.74 o 1 3 2 10458.71 9726.33 123.17 o 3 3 2 10999.86 12134.61 232.26 o -2 4 2 73263.27 74714.28 818.01 o 0 4 2 31301.35 34739.04 404.05 o 2 4 2 5558.73 6439.28 105.64 o 4 4 2 67533.61 74938.31 1008.22 o -1 5 2 3731.50 3295.85 98.51 o 1 5 2 3152.34 3506.06 88.16 o 3 5 2 6365.58 6772.79 136.98 o 5 5 2 9581.47 9796.39 177.12 o -4 6 2 81344.81 79878.18 1376.44 o 0 6 2 2757.19 2878.06 89.14 o 4 6 2 88733.16 90346.38 1558.45 o 6 6 2 93156.93 94142.29 1479.02 o -5 7 2 1.33 77.55 51.86 o -3 7 2 21245.35 22913.06 410.86 o -1 7 2 8.31 46.40 38.36 o 1 7 2 200.05 307.82 54.30 o 3 7 2 307.90 313.06 49.86 o -6 8 2 70535.60 73630.33 1047.79 o -2 8 2 11012.42 11557.50 240.78 o 0 8 2 1403.86 1539.45 101.35 o 2 8 2 5817.48 5874.07 145.73 o 4 8 2 48866.01 47761.34 798.70 o 6 8 2 23712.59 22805.88 519.85 o 8 8 2 38615.91 36435.95 603.65 o -7 9 2 1644.84 2139.54 140.09 o -5 9 2 3057.41 3155.30 151.80 o -3 9 2 2946.94 3186.55 142.03 o -1 9 2 2872.80 3156.76 135.88 o 1 9 2 3582.86 3848.82 137.18 o 3 9 2 5241.95 5334.96 160.06 o 7 9 2 1786.11 2148.02 134.65 o 9 9 2 403.95 400.41 84.23 o -8 10 2 38816.72 38141.64 513.86 o -6 10 2 50796.96 49757.30 805.28 o -4 10 2 11145.07 11594.30 249.03 o -2 10 2 455.49 352.47 64.69 o 0 10 2 1423.71 1688.67 110.27 o 2 10 2 2726.23 2776.06 141.52 o 4 10 2 4541.01 4867.38 168.64 o 6 10 2 12410.40 11520.88 250.64 o 8 10 2 16441.25 14606.24 295.14 o 10 10 2 12293.71 11817.00 313.13 o -9 11 2 178.53 181.66 83.58 o -7 11 2 3218.74 3645.78 186.46 o -5 11 2 304.52 358.33 78.12 o -3 11 2 282.20 160.59 65.32 o -1 11 2 1210.30 1159.15 106.90 o 1 11 2 2375.68 2703.91 146.42 o 3 11 2 94.08 155.50 61.13 o 5 11 2 997.65 1109.81 107.11 o 7 11 2 819.79 954.76 123.68 o 9 11 2 61.21 174.34 82.77 o 11 11 2 6.26 69.96 103.83 o -10 12 2 5942.64 6120.09 308.09 o -8 12 2 14624.05 13867.81 363.54 o -6 12 2 8654.46 8329.11 247.60 o -4 12 2 8873.31 9030.15 240.83 o -2 12 2 19572.87 20341.87 351.45 o 2 12 2 231.49 251.67 68.62 o 4 12 2 4591.11 4697.76 188.37 o 6 12 2 8825.16 8724.81 262.16 o 8 12 2 11576.95 10613.05 294.78 o 10 12 2 8984.76 8999.49 314.15 o 12 12 2 2720.30 3218.75 283.58 o -11 13 2 15.55 89.84 106.58 o -9 13 2 50.14 105.33 92.91 o -7 13 2 2707.86 3157.95 200.50 o -5 13 2 1506.09 1585.72 142.25 o -3 13 2 6.53 151.01 75.78 o -1 13 2 27.09 82.15 69.26 o 1 13 2 3789.00 3837.96 183.53 o 3 13 2 40.96 113.74 71.42 o 5 13 2 507.23 449.86 111.26 o 7 13 2 249.34 381.85 123.52 o 9 13 2 97.54 81.35 99.10 o 11 13 2 10.81 34.74 111.10 o 13 13 2 212.14 142.37 141.81 o -12 14 2 1743.63 2434.54 285.90 o -10 14 2 2321.32 2866.43 272.20 o -8 14 2 2080.97 2320.21 199.27 o -6 14 2 3636.68 3948.99 228.86 o -4 14 2 13480.18 12909.23 334.09 o -2 14 2 9407.54 8503.20 250.45 o 0 14 2 7055.37 6638.52 255.59 o 2 14 2 1274.72 1138.04 132.29 o 4 14 2 9058.89 8719.94 298.90 o 6 14 2 5266.15 5307.11 289.56 o 8 14 2 4657.93 4787.40 302.56 o 10 14 2 6064.88 5906.08 362.64 o 12 14 2 4525.59 5062.84 380.37 o 14 14 2 2003.18 2743.20 360.96 o -13 15 2 187.52 327.36 174.27 o -11 15 2 188.87 166.03 134.54 o -9 15 2 59.89 133.31 124.97 o -7 15 2 2.22 29.08 91.28 o -5 15 2 1906.63 2006.18 184.78 o -3 15 2 85.98 97.90 94.46 o -1 15 2 571.96 631.15 124.62 o 1 15 2 760.89 711.94 123.04 o 3 15 2 31.70 55.87 87.85 o 5 15 2 2286.99 2180.94 236.61 o 7 15 2 1771.07 1566.98 208.49 o 9 15 2 229.20 263.82 136.97 o 11 15 2 786.51 959.89 206.47 o 13 15 2 102.33 191.31 173.55 o 15 15 2 12.90 156.57 182.71 o -14 16 2 574.83 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