#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/05/2200576.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_2200576_Fobs loop_ _publ_author_name 'Bailey, Philip J.' 'Liddle, Stephen T.' 'Parsons, Simon' _publ_section_title ; 2,2,6,6-Tetramethyl-3,5-bis(2,6-diisopropylphenylimino)heptane at 150K ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o863 _journal_page_last o865 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.077 _cell_angle_gamma 90.000 _cell_length_a 41.4705 _cell_length_b 9.3431 _cell_length_c 24.9889 _exptl_crystal_F_000 3336.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ya6044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sl56mg in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 648.67 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 33.65 63.45 25.12 o 6 0 0 35607.48 38022.84 387.49 o 8 0 0 2215.58 1869.60 80.31 o 10 0 0 5541.63 5787.78 78.89 o 12 0 0 123736.97 133152.44 752.10 o 14 0 0 3474.75 2969.98 70.57 o 16 0 0 1361.49 1249.66 58.82 o 18 0 0 707.71 1180.24 76.51 o 20 0 0 2480.43 2684.03 83.02 o 22 0 0 91.35 138.67 61.33 o 24 0 0 2112.26 2325.10 83.68 o 26 0 0 1509.83 1588.54 74.02 o 28 0 0 830.83 660.93 71.94 o 30 0 0 7093.84 6683.30 165.25 o 32 0 0 344.91 455.09 68.17 o 34 0 0 1863.49 1845.47 93.88 o 36 0 0 37623.71 36350.47 1828.32 o 38 0 0 426.41 741.01 105.91 o 40 0 0 5418.74 5221.71 263.16 o 42 0 0 2351.40 2475.93 146.52 o 44 0 0 26.40 60.40 83.48 o 46 0 0 52.41 78.58 81.82 o 48 0 0 465.78 568.34 130.48 o 1 1 0 16586.35 17403.93 277.92 o 3 1 0 38521.63 36328.25 311.78 o 5 1 0 457.20 491.91 24.38 o 7 1 0 642.79 650.83 28.35 o 9 1 0 420773.34 433918.66 1945.92 o 11 1 0 3394.49 3237.25 48.91 o 13 1 0 2409.04 2349.99 47.34 o 15 1 0 504.23 372.85 31.36 o 17 1 0 4161.74 3775.18 61.62 o 19 1 0 4937.61 4322.15 73.76 o 21 1 0 238.53 109.83 34.96 o 23 1 0 3478.71 3577.30 67.39 o 25 1 0 3.35 -8.77 31.00 o 27 1 0 2513.32 2287.12 70.71 o 29 1 0 471.78 509.39 42.59 o 31 1 0 2118.14 1982.44 67.83 o 33 1 0 38.83 86.13 40.72 o 35 1 0 2907.65 2849.45 77.41 o 37 1 0 262.70 351.24 70.86 o 39 1 0 1504.53 1474.82 92.79 o 41 1 0 58.67 44.58 59.71 o 43 1 0 131.73 151.44 84.43 o 45 1 0 78.18 163.51 80.82 o 47 1 0 389.89 399.04 102.31 o 0 2 0 112855.24 123542.41 2316.50 o 2 2 0 3016.92 3597.86 82.66 o 4 2 0 15151.87 17138.88 100.74 o 6 2 0 4153.28 3658.86 66.68 o 8 2 0 2812.00 2940.03 46.91 o 10 2 0 17780.88 17651.92 254.94 o 12 2 0 12860.90 12429.76 87.49 o 14 2 0 1724.58 1382.50 42.91 o 16 2 0 965.16 831.12 41.84 o 18 2 0 461.37 473.40 39.29 o 20 2 0 1027.39 1024.28 45.23 o 22 2 0 2.11 -12.29 32.55 o 24 2 0 72.98 35.63 33.17 o 26 2 0 69.56 44.00 35.11 o 28 2 0 10.07 56.72 36.75 o 30 2 0 180.58 128.57 40.76 o 32 2 0 619.17 572.10 48.31 o 34 2 0 333.91 418.78 47.37 o 36 2 0 281.75 351.22 54.45 o 38 2 0 644.83 748.00 84.05 o 40 2 0 111.19 178.10 87.14 o 42 2 0 398.40 395.85 126.05 o 44 2 0 537.72 670.45 211.19 o 46 2 0 33.64 78.40 100.07 o 1 3 0 9.64 -6.28 27.49 o 3 3 0 15077.72 16086.54 217.81 o 5 3 0 13415.13 14172.96 96.43 o 7 3 0 6663.81 6024.91 83.35 o 9 3 0 203.12 137.01 31.53 o 11 3 0 779.69 989.31 68.49 o 13 3 0 5098.06 4286.92 73.68 o 15 3 0 9454.46 10129.19 303.04 o 17 3 0 1375.58 1327.29 47.80 o 19 3 0 635.12 861.23 43.48 o 21 3 0 6.33 -7.48 32.80 o 23 3 0 5403.32 5007.48 79.43 o 25 3 0 55.97 47.18 39.85 o 27 3 0 6232.98 6090.33 93.27 o 29 3 0 68.56 157.10 42.71 o 31 3 0 118.30 45.75 44.91 o 33 3 0 373.18 272.05 50.86 o 35 3 0 1280.77 1263.60 93.02 o 37 3 0 624.80 594.93 101.99 o 39 3 0 1162.72 1200.51 119.92 o 41 3 0 38.19 125.20 87.51 o 43 3 0 55.28 106.33 88.97 o 45 3 0 1.18 55.87 88.16 o 0 4 0 44247.88 49121.25 880.01 o 2 4 0 12.52 -69.02 52.09 o 4 4 0 7372.15 7368.22 83.54 o 6 4 0 88.20 137.00 40.07 o 8 4 0 4467.67 5123.74 78.71 o 10 4 0 1.40 73.64 36.37 o 12 4 0 3103.84 3388.29 63.37 o 14 4 0 13534.43 14928.83 116.58 o 16 4 0 1651.15 1971.13 54.82 o 18 4 0 2244.20 1961.01 54.18 o 20 4 0 2160.71 2234.54 80.19 o 22 4 0 743.40 529.63 41.27 o 24 4 0 162.86 101.05 43.23 o 26 4 0 612.10 580.12 51.56 o 28 4 0 32.31 -25.16 48.65 o 30 4 0 8.58 -29.83 51.02 o 32 4 0 40.08 27.78 53.91 o 34 4 0 438.18 489.58 66.39 o 36 4 0 329.32 398.02 75.43 o 38 4 0 134.85 155.70 92.18 o 40 4 0 222.69 346.94 199.03 o 42 4 0 508.36 587.92 108.84 o 44 4 0 7.90 -52.22 89.69 o 1 5 0 18506.99 19189.97 172.17 o 3 5 0 26.64 -48.38 39.12 o 5 5 0 2671.90 3699.06 70.51 o 7 5 0 7626.40 8498.35 153.67 o 9 5 0 7693.02 7935.92 124.60 o 11 5 0 527.93 504.29 41.73 o 13 5 0 2.43 7.43 33.92 o 15 5 0 1837.01 1959.55 61.59 o 17 5 0 1074.04 1073.92 54.74 o 19 5 0 1462.39 1562.48 62.62 o 21 5 0 2.80 22.79 61.96 o 23 5 0 1184.34 1167.83 98.31 o 25 5 0 590.59 486.12 64.80 o 27 5 0 0.20 0.16 55.82 o 29 5 0 3375.22 3253.95 108.32 o 31 5 0 4043.76 3950.60 118.97 o 33 5 0 369.46 339.70 64.61 o 35 5 0 169.29 242.77 77.71 o 37 5 0 1897.05 1945.72 117.32 o 39 5 0 198.44 271.41 100.06 o 41 5 0 280.64 260.74 105.16 o 43 5 0 403.58 295.98 111.46 o 0 6 0 69.22 166.94 58.51 o 2 6 0 186.25 256.24 42.27 o 4 6 0 591.39 626.10 45.05 o 6 6 0 2.28 10.64 37.62 o 8 6 0 1430.24 1676.84 189.58 o 10 6 0 659.15 771.99 52.09 o 12 6 0 164.51 236.48 48.13 o 14 6 0 4281.44 4433.62 110.97 o 16 6 0 89.27 22.26 54.24 o 18 6 0 245.46 263.96 59.22 o 20 6 0 233.72 213.16 60.78 o 22 6 0 3360.32 3313.56 107.99 o 24 6 0 1238.55 1341.49 85.52 o 26 6 0 58.79 -2.26 60.14 o 28 6 0 1632.02 1903.88 112.20 o 30 6 0 160.61 151.91 63.92 o 32 6 0 0.08 75.99 64.49 o 34 6 0 0.00 -12.27 73.60 o 36 6 0 100.53 230.43 82.49 o 38 6 0 204.08 239.21 102.71 o 40 6 0 540.79 766.67 125.87 o 1 7 0 118.11 111.62 43.63 o 3 7 0 216.16 285.52 46.33 o 5 7 0 19.33 1.74 42.27 o 7 7 0 138.66 133.52 50.53 o 9 7 0 3900.10 4113.10 131.92 o 11 7 0 2942.97 3271.94 134.83 o 13 7 0 209.85 291.51 65.85 o 15 7 0 111.41 122.38 60.97 o 17 7 0 4558.93 4234.76 134.70 o 19 7 0 1835.80 1722.36 90.02 o 21 7 0 499.94 422.43 71.17 o 23 7 0 39.34 23.09 62.60 o 25 7 0 1252.88 1362.67 89.39 o 27 7 0 1729.85 2098.51 101.77 o 29 7 0 118.67 104.74 64.32 o 31 7 0 0.77 97.40 62.53 o 33 7 0 210.48 345.90 87.25 o 35 7 0 6.06 -28.92 92.04 o 37 7 0 0.06 17.07 83.45 o 0 8 0 2424.47 2013.46 100.14 o 2 8 0 977.70 1008.08 66.50 o 4 8 0 2731.66 2371.99 98.25 o 6 8 0 223.55 202.79 61.92 o 8 8 0 2417.99 2268.36 98.63 o 10 8 0 2339.44 2147.65 100.55 o 12 8 0 3102.79 2903.90 108.76 o 14 8 0 572.07 829.13 116.83 o 16 8 0 802.91 1035.40 81.35 o 18 8 0 39.10 109.62 62.14 o 20 8 0 88.48 187.62 65.24 o 22 8 0 327.50 575.66 109.48 o 24 8 0 178.19 79.37 64.04 o 26 8 0 58.21 -12.73 62.94 o 28 8 0 15.68 -46.35 61.90 o 30 8 0 953.82 1365.94 99.59 o 32 8 0 144.64 191.56 84.32 o 1 9 0 949.13 678.68 98.37 o 3 9 0 1065.85 1071.44 111.02 o 5 9 0 253.02 251.59 79.30 o 7 9 0 433.19 512.29 72.47 o 9 9 0 2919.84 2574.10 108.09 o 11 9 0 3041.60 2809.34 138.85 o 13 9 0 1050.17 973.02 84.92 o 15 9 0 211.77 193.53 65.82 o 17 9 0 74.10 122.25 63.83 o 19 9 0 6.51 59.37 62.81 o 21 9 0 98.26 65.28 64.12 o 23 9 0 357.27 705.02 80.47 o 25 9 0 76.10 61.38 66.13 o 27 9 0 664.78 721.21 83.31 o 0 10 0 635.77 1043.81 163.65 o 2 10 0 115.82 144.35 83.92 o 4 10 0 324.88 143.20 86.97 o 6 10 0 18.08 -56.39 121.63 o 8 10 0 6.76 -90.56 169.18 o 10 10 0 175.23 102.58 95.09 o 12 10 0 413.08 524.47 90.32 o 14 10 0 4.94 -35.23 64.64 o 16 10 0 378.50 430.54 77.22 o 18 10 0 35.75 16.08 66.61 o 20 10 0 21.41 16.19 68.21 o 1 11 0 335.01 433.77 122.74 o 3 11 0 525.19 656.88 114.81 o 5 11 0 170.60 43.12 136.00 o -47 1 1 1.18 47.84 86.87 o -45 1 1 2.58 -39.02 79.13 o -43 1 1 1610.55 1538.58 185.69 o -41 1 1 367.20 426.38 89.91 o -39 1 1 2397.12 2395.43 107.25 o -37 1 1 204.32 199.77 47.04 o -35 1 1 1611.02 1532.94 63.54 o -33 1 1 1383.72 1357.84 58.63 o -31 1 1 198.13 142.46 40.63 o -29 1 1 503.76 581.88 43.98 o -27 1 1 0.39 49.32 36.14 o -25 1 1 1.18 -26.03 31.25 o -23 1 1 1056.18 785.74 42.85 o -21 1 1 2120.24 1980.61 53.90 o -19 1 1 49.97 90.02 37.79 o -17 1 1 13984.37 14446.36 142.74 o -15 1 1 396.03 312.80 33.44 o -13 1 1 7551.00 7294.03 151.68 o -11 1 1 1682.27 1556.86 41.39 o -9 1 1 11113.84 12476.61 185.35 o -7 1 1 16401.36 17012.70 274.69 o -5 1 1 3888.94 3773.26 76.02 o -3 1 1 12006.05 12135.09 206.52 o -1 1 1 24506.92 25418.34 335.75 o 1 1 1 209439.72 218967.41 1063.80 o 3 1 1 4968.55 4883.39 89.00 o 5 1 1 612.60 506.06 25.75 o 7 1 1 3110.33 2941.84 41.19 o 9 1 1 24241.41 24537.85 244.30 o 11 1 1 9920.80 9901.85 73.95 o 13 1 1 883.47 1119.00 35.80 o 15 1 1 230.81 289.86 31.05 o 17 1 1 785.01 896.72 41.16 o 19 1 1 23719.30 24677.17 220.87 o 21 1 1 3169.46 3109.41 62.31 o 23 1 1 162.59 258.85 36.10 o 25 1 1 721.83 714.25 41.88 o 27 1 1 120.22 168.97 35.16 o 29 1 1 8.52 11.48 34.63 o 31 1 1 9771.98 9740.59 118.64 o 33 1 1 1611.12 1520.68 64.96 o 35 1 1 620.42 645.02 67.74 o 37 1 1 10413.17 9647.90 171.26 o 39 1 1 3.05 88.52 60.02 o 41 1 1 17.27 54.16 60.12 o 43 1 1 838.58 842.03 89.08 o 45 1 1 58.24 -10.56 67.21 o 47 1 1 270.14 213.24 95.40 o -46 2 1 493.06 650.17 140.43 o -44 2 1 337.42 430.13 128.26 o -42 2 1 721.20 768.89 107.35 o -40 2 1 1299.16 1504.14 152.59 o -38 2 1 1309.44 1363.31 81.56 o -36 2 1 48.84 -15.87 53.26 o -34 2 1 697.18 743.14 53.52 o -32 2 1 165.99 124.11 41.95 o -30 2 1 15.88 11.08 38.01 o -28 2 1 0.57 12.11 35.86 o -26 2 1 2719.54 3048.48 72.19 o -24 2 1 737.16 892.47 44.48 o -22 2 1 2206.39 2396.45 58.76 o -20 2 1 2595.30 1988.02 54.62 o -18 2 1 2672.24 2659.50 58.03 o -16 2 1 3945.29 4020.60 71.54 o -14 2 1 13589.94 13643.63 111.36 o -12 2 1 120.84 154.20 28.85 o -10 2 1 2987.52 2880.52 55.50 o -8 2 1 19231.96 17820.49 244.60 o -6 2 1 6028.31 6561.80 151.46 o -4 2 1 13650.54 14433.48 183.95 o -2 2 1 45165.70 46239.63 138.52 o 0 2 1 21259.19 22491.97 255.98 o 2 2 1 80108.89 85504.40 236.20 o 4 2 1 119670.11 126254.40 438.45 o 6 2 1 1706.30 1693.87 48.83 o 8 2 1 2386.87 2181.18 41.19 o 10 2 1 38417.34 38362.28 152.63 o 12 2 1 4595.80 4232.62 54.15 o 14 2 1 6095.14 5983.04 82.75 o 16 2 1 896.76 663.65 41.00 o 18 2 1 2278.69 1948.78 52.85 o 20 2 1 12802.74 13783.80 136.21 o 22 2 1 4968.33 5394.40 78.94 o 24 2 1 63.77 123.90 34.06 o 26 2 1 409.82 456.60 40.71 o 28 2 1 883.51 1146.13 51.74 o 30 2 1 548.36 535.21 46.04 o 32 2 1 0.28 7.53 39.25 o 34 2 1 782.31 675.75 57.69 o 36 2 1 2455.61 2460.76 98.58 o 38 2 1 2695.03 2606.83 119.27 o 40 2 1 1156.55 1121.08 109.05 o 42 2 1 80.73 62.19 82.33 o 44 2 1 1019.43 1108.94 168.62 o 46 2 1 6.48 43.64 91.32 o -45 3 1 148.99 151.45 95.81 o -43 3 1 535.91 658.64 154.25 o -41 3 1 929.91 1111.95 119.31 o -39 3 1 2.11 -77.35 78.88 o -37 3 1 518.81 420.38 73.73 o -35 3 1 3355.56 3036.14 112.73 o -33 3 1 154.31 184.33 80.28 o -31 3 1 117.39 117.87 45.65 o -29 3 1 7247.74 6792.58 112.36 o -27 3 1 641.06 695.59 45.57 o -25 3 1 985.95 941.66 48.48 o -23 3 1 3408.83 3818.54 71.08 o -21 3 1 1227.47 1281.74 48.66 o -19 3 1 1485.81 1370.36 47.25 o -17 3 1 646.83 461.24 39.07 o -15 3 1 3827.70 4222.05 125.54 o -13 3 1 29470.04 30644.09 270.98 o -11 3 1 39688.21 40465.65 170.68 o -9 3 1 822.06 749.59 35.59 o -7 3 1 17168.59 17688.32 128.57 o -5 3 1 6870.15 7268.76 84.76 o -3 3 1 638.01 663.77 39.22 o -1 3 1 19317.61 20789.79 166.15 o 1 3 1 1491.99 1496.71 41.28 o 3 3 1 9165.49 9394.98 137.96 o 5 3 1 475.51 387.98 37.21 o 7 3 1 3602.34 3846.68 151.13 o 9 3 1 4174.04 4288.47 81.25 o 11 3 1 41439.44 43529.38 195.87 o 13 3 1 3282.35 3102.79 59.19 o 15 3 1 487.90 550.64 41.04 o 17 3 1 620.42 677.67 42.40 o 19 3 1 3571.35 3935.68 68.95 o 21 3 1 205.75 207.29 35.24 o 23 3 1 386.28 411.18 39.74 o 25 3 1 505.76 645.73 44.23 o 27 3 1 128.14 100.01 39.06 o 29 3 1 541.88 517.80 48.36 o 31 3 1 300.98 334.50 46.73 o 33 3 1 40.47 35.64 53.55 o 35 3 1 878.83 912.88 83.73 o 37 3 1 1215.34 1106.57 119.49 o 39 3 1 8.47 -47.84 101.73 o 41 3 1 4.80 -10.84 84.05 o 43 3 1 363.34 490.94 138.22 o 45 3 1 0.08 34.80 91.92 o -44 4 1 61.48 115.86 93.23 o -42 4 1 1325.79 1314.19 136.61 o -40 4 1 96.19 112.03 90.04 o -38 4 1 466.40 452.30 104.26 o -36 4 1 943.80 1081.73 79.10 o -34 4 1 48.03 62.11 56.69 o -32 4 1 1348.38 1241.18 90.49 o -30 4 1 1061.92 1119.85 74.68 o -28 4 1 526.39 511.96 61.42 o -26 4 1 1068.70 924.40 67.60 o -24 4 1 50.21 -15.34 40.50 o -22 4 1 343.66 266.79 42.49 o -20 4 1 839.69 870.78 51.76 o -18 4 1 200.90 232.64 35.57 o -16 4 1 10311.25 11288.58 149.67 o -14 4 1 961.64 976.82 44.25 o -12 4 1 1214.63 1030.74 45.10 o -10 4 1 406.61 497.95 41.32 o -8 4 1 6961.75 7539.77 82.21 o -6 4 1 8113.78 8868.82 90.21 o -4 4 1 915.99 859.94 45.45 o -2 4 1 370.84 357.36 51.65 o 0 4 1 47295.62 53991.16 369.39 o 2 4 1 3784.39 4615.92 70.75 o 4 4 1 1178.37 1215.06 48.72 o 6 4 1 380.39 380.66 41.09 o 8 4 1 158.65 168.29 38.78 o 10 4 1 2267.04 2309.27 56.97 o 12 4 1 338.91 282.80 39.00 o 14 4 1 21603.16 21601.46 140.60 o 16 4 1 4018.76 3998.85 70.03 o 18 4 1 87.53 69.52 34.36 o 20 4 1 125.99 89.42 34.49 o 22 4 1 722.15 773.71 45.90 o 24 4 1 407.94 392.79 42.27 o 26 4 1 2538.41 2374.64 75.65 o 28 4 1 184.05 148.65 45.98 o 30 4 1 418.96 350.60 59.27 o 32 4 1 1052.91 781.14 68.13 o 34 4 1 186.58 178.87 69.21 o 36 4 1 712.69 741.89 113.89 o 38 4 1 1170.22 1187.70 127.51 o 40 4 1 73.59 73.24 182.44 o 42 4 1 106.00 53.80 93.99 o 44 4 1 735.57 760.09 121.04 o -43 5 1 15.12 -8.66 95.91 o -41 5 1 15.07 -38.55 123.84 o -39 5 1 1323.88 1392.38 108.24 o -37 5 1 564.20 432.12 164.77 o -35 5 1 1218.65 1108.34 81.38 o -33 5 1 49.29 59.69 58.94 o -31 5 1 1220.07 1194.51 81.33 o -29 5 1 37.27 -26.74 58.83 o -27 5 1 95.55 -0.07 56.53 o -25 5 1 1376.19 1436.83 80.64 o -23 5 1 555.14 566.60 63.35 o -21 5 1 1247.20 1189.39 71.10 o -19 5 1 2537.47 2610.16 88.59 o -17 5 1 1608.81 1664.09 60.24 o -15 5 1 61.93 97.21 33.88 o -13 5 1 2729.38 2774.43 61.04 o -11 5 1 926.45 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