#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017659.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_2017659_Fobs loop_ _publ_author_name 'Dutkiewicz, Grzegorz' 'Yathirajan, H. S.' 'Ramachandran, R.' 'Kabilan, S.' 'Kubicki, Maciej' _publ_section_title ; Different hydrogen-bonding modes in two closely related oximes ; _journal_coeditor_code DN3141 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o274 _journal_page_last o278 _journal_volume 66 _journal_year 2010 _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 92.510 _cell_angle_gamma 90.000 _cell_length_a 33.8490 _cell_length_b 9.0250 _cell_length_c 11.9800 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.7825 _[local]_cod_data_source_file dn3141I_100Ksup3.hkl _[local]_cod_data_source_block I_100K #BEGIN Tags that were not found in dictionaries: _shelx_title ' hsy762lt in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.36 _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 6 0 0 2175.99 1977.70 23.98 o 8 0 0 77673.60 75772.02 302.92 o 10 0 0 10857.51 10231.05 32.84 o 12 0 0 2681.10 2405.12 20.77 o 14 0 0 2442.02 2802.86 20.44 o 16 0 0 54393.80 55961.63 120.65 o 18 0 0 1287.06 979.82 14.89 o 20 0 0 2773.87 2346.96 22.67 o 22 0 0 4044.04 4189.11 31.20 o 24 0 0 97.30 127.95 10.22 o 26 0 0 2472.60 2370.60 26.74 o 28 0 0 18912.85 18523.33 73.43 o 30 0 0 210.36 314.67 20.97 o 32 0 0 0.62 27.72 17.32 o 34 0 0 1534.31 1546.49 35.86 o 36 0 0 460.00 395.28 24.44 o 38 0 0 120.01 161.78 22.21 o 40 0 0 9.09 41.14 22.25 o 3 1 0 2248.03 2287.01 18.32 o 5 1 0 337.25 290.44 4.28 o 7 1 0 3402.13 3285.38 15.71 o 9 1 0 4386.93 4091.26 17.76 o 11 1 0 11156.86 11001.16 54.79 o 13 1 0 6539.54 6675.11 24.57 o 15 1 0 4438.16 4219.34 18.43 o 17 1 0 195.78 269.33 6.81 o 19 1 0 1260.83 1424.52 12.77 o 21 1 0 2677.73 2582.81 17.53 o 23 1 0 5649.88 5456.39 25.91 o 25 1 0 7501.06 7384.52 46.71 o 27 1 0 12582.22 12644.89 46.15 o 29 1 0 2689.22 2525.66 27.99 o 31 1 0 58.98 65.84 12.51 o 33 1 0 88.62 73.53 12.97 o 35 1 0 535.75 490.28 35.10 o 37 1 0 0.67 10.42 13.71 o 39 1 0 2112.19 2369.91 33.13 o 41 1 0 2162.05 2308.23 63.54 o 0 2 0 26673.65 27505.92 101.97 o 2 2 0 4169.59 4268.82 17.82 o 4 2 0 9343.93 9565.68 29.40 o 6 2 0 501.86 563.99 6.70 o 8 2 0 4678.66 4770.03 20.19 o 10 2 0 58.57 80.52 5.10 o 12 2 0 2593.57 2756.36 15.87 o 14 2 0 913.82 966.38 9.94 o 16 2 0 1528.03 1359.58 14.24 o 18 2 0 965.96 956.95 10.99 o 20 2 0 1548.09 1696.37 24.47 o 22 2 0 2.05 3.95 6.00 o 24 2 0 885.86 910.98 12.64 o 26 2 0 332.21 347.15 10.04 o 28 2 0 1209.63 1289.99 19.32 o 30 2 0 287.95 297.13 14.76 o 32 2 0 0.31 10.07 12.26 o 34 2 0 461.22 383.72 16.99 o 36 2 0 38.42 49.70 14.10 o 38 2 0 3.38 2.12 14.46 o 40 2 0 474.61 558.43 22.34 o 1 3 0 3451.26 3325.53 12.45 o 3 3 0 7910.09 8222.27 18.78 o 5 3 0 533.16 622.85 7.49 o 7 3 0 54.44 65.62 4.91 o 9 3 0 4304.63 4566.58 20.91 o 11 3 0 51.01 61.47 5.25 o 13 3 0 282.78 298.98 7.90 o 15 3 0 616.26 552.51 9.74 o 17 3 0 3191.39 3190.62 22.43 o 19 3 0 763.60 724.77 11.92 o 21 3 0 8261.74 8401.50 45.36 o 23 3 0 925.79 914.29 17.25 o 25 3 0 5075.07 4866.47 29.89 o 27 3 0 1074.85 1096.56 16.94 o 29 3 0 1.86 28.20 15.36 o 31 3 0 1.90 -0.28 15.11 o 33 3 0 634.04 629.79 22.57 o 35 3 0 231.36 216.06 19.21 o 37 3 0 423.50 438.54 26.05 o 39 3 0 5.69 7.06 18.78 o 0 4 0 12415.71 12009.97 167.20 o 2 4 0 14164.04 15064.09 72.04 o 4 4 0 123.45 111.42 5.98 o 6 4 0 6228.90 6386.22 48.98 o 8 4 0 21097.78 23034.29 137.26 o 10 4 0 1182.78 1274.63 12.61 o 12 4 0 5972.79 6356.58 46.41 o 14 4 0 570.75 468.89 9.04 o 16 4 0 11336.65 11729.60 44.09 o 18 4 0 2099.07 1977.90 16.46 o 20 4 0 958.24 921.99 14.47 o 22 4 0 125.66 117.81 8.06 o 24 4 0 4524.10 4345.30 26.55 o 26 4 0 5043.44 4978.68 29.45 o 28 4 0 7559.63 7268.22 52.53 o 30 4 0 474.54 436.86 17.12 o 32 4 0 467.41 436.92 17.19 o 34 4 0 42.87 54.46 14.47 o 36 4 0 991.17 1132.25 27.00 o 38 4 0 53.48 59.04 16.23 o 1 5 0 5472.76 5478.56 21.58 o 3 5 0 11012.14 11800.20 83.83 o 5 5 0 8921.88 9244.51 68.00 o 7 5 0 4465.08 4621.59 20.95 o 9 5 0 6.77 41.08 6.07 o 11 5 0 3061.27 2823.48 19.40 o 13 5 0 348.80 255.03 8.71 o 15 5 0 430.51 396.09 9.21 o 17 5 0 1769.54 1871.74 16.79 o 19 5 0 443.91 404.45 10.13 o 21 5 0 623.13 562.62 11.83 o 23 5 0 4829.30 4977.93 29.07 o 25 5 0 7159.31 7046.37 39.40 o 27 5 0 2156.33 2190.14 23.26 o 29 5 0 58.88 50.86 12.80 o 31 5 0 43.19 51.56 13.59 o 33 5 0 10.05 19.18 14.42 o 35 5 0 55.50 50.31 15.12 o 37 5 0 21.80 39.58 22.82 o 0 6 0 15565.19 15262.70 108.71 o 2 6 0 10161.58 9882.46 58.59 o 4 6 0 5883.84 6005.87 106.09 o 6 6 0 3387.65 3495.91 30.65 o 8 6 0 4550.88 4530.98 35.98 o 10 6 0 55.01 86.35 9.14 o 12 6 0 130.98 105.95 9.67 o 14 6 0 1224.01 1183.61 17.91 o 16 6 0 1473.65 1541.85 18.98 o 18 6 0 4812.99 4666.35 51.24 o 20 6 0 8404.35 8283.30 45.57 o 22 6 0 25.60 14.16 9.91 o 24 6 0 957.55 927.64 17.24 o 26 6 0 62.54 69.99 10.59 o 28 6 0 1781.15 1820.22 26.84 o 30 6 0 498.70 579.20 22.85 o 32 6 0 829.97 926.20 27.57 o 34 6 0 537.19 522.26 24.60 o 36 6 0 216.36 291.86 41.16 o 1 7 0 2.50 0.33 10.25 o 3 7 0 22.86 25.66 10.50 o 5 7 0 223.97 223.13 13.37 o 7 7 0 5112.37 5000.70 41.13 o 9 7 0 3800.00 3623.82 30.26 o 11 7 0 39.18 28.14 9.94 o 13 7 0 17.60 5.20 9.58 o 15 7 0 443.23 487.65 20.87 o 17 7 0 770.68 745.37 15.52 o 19 7 0 1380.11 1350.54 23.15 o 21 7 0 793.39 726.97 16.17 o 23 7 0 1286.99 1282.29 20.37 o 25 7 0 1612.86 1561.48 22.56 o 27 7 0 57.27 79.60 12.35 o 29 7 0 272.58 340.73 21.30 o 31 7 0 498.51 454.83 23.05 o 33 7 0 246.47 243.60 39.93 o 0 8 0 1405.99 1457.43 30.38 o 2 8 0 1698.10 1645.72 27.55 o 4 8 0 169.32 185.84 14.57 o 6 8 0 20.46 30.25 13.11 o 8 8 0 1.50 1.21 12.47 o 10 8 0 912.12 921.07 19.17 o 12 8 0 1248.88 1181.21 33.65 o 14 8 0 107.72 155.44 12.66 o 16 8 0 245.51 201.73 13.69 o 18 8 0 2629.83 2663.25 44.30 o 20 8 0 66.30 46.50 11.16 o 22 8 0 568.49 547.36 16.28 o 24 8 0 238.66 209.42 15.26 o 26 8 0 237.38 212.04 15.70 o 28 8 0 2.04 15.21 26.28 o 30 8 0 602.70 621.58 47.04 o 1 9 0 834.42 803.08 33.79 o 3 9 0 468.17 519.12 25.06 o 5 9 0 348.37 387.62 22.99 o 7 9 0 71.22 54.85 17.73 o 9 9 0 949.32 970.11 30.28 o 11 9 0 205.79 282.20 24.91 o 13 9 0 144.21 171.40 16.70 o 15 9 0 2.60 1.88 13.93 o 17 9 0 4.35 18.63 14.64 o 19 9 0 247.11 277.43 15.90 o 21 9 0 191.87 176.50 15.21 o 23 9 0 699.60 672.67 23.96 o 25 9 0 50.08 19.89 14.86 o 0 10 0 1486.84 1442.39 52.82 o 2 10 0 1466.64 1384.71 47.93 o 4 10 0 1049.49 1085.16 59.90 o 6 10 0 11.07 17.98 18.12 o 8 10 0 158.50 153.67 21.23 o 10 10 0 110.04 115.07 32.42 o 12 10 0 40.28 43.25 19.72 o 14 10 0 822.95 907.55 32.79 o 16 10 0 1368.58 1465.83 39.75 o 18 10 0 1836.81 1888.02 44.00 o 1 11 0 234.83 199.47 25.76 o 3 11 0 3081.29 3059.74 78.09 o 5 11 0 872.55 816.12 48.53 o -41 1 1 36.86 32.30 20.43 o -39 1 1 325.77 356.22 18.33 o -37 1 1 0.06 11.65 13.67 o -35 1 1 266.78 278.05 16.10 o -33 1 1 2906.50 2710.55 31.07 o -31 1 1 1560.81 1369.67 22.60 o -29 1 1 4462.07 4321.24 34.89 o -27 1 1 513.17 567.04 15.76 o -25 1 1 1056.96 1017.52 13.04 o -23 1 1 71.26 87.70 6.35 o -21 1 1 444.88 416.22 8.26 o -19 1 1 1570.31 1602.00 20.10 o -17 1 1 1318.32 1432.38 11.54 o -15 1 1 2728.41 2820.69 14.58 o -13 1 1 296.02 224.23 6.01 o -11 1 1 11.49 13.99 3.53 o -9 1 1 10166.66 9915.60 29.36 o -7 1 1 5009.18 4783.04 15.77 o -5 1 1 655.29 663.42 5.58 o -3 1 1 2328.33 2238.93 8.94 o -1 1 1 11564.44 11493.87 76.24 o 1 1 1 27539.01 27142.21 44.49 o 3 1 1 13225.21 13186.75 51.83 o 5 1 1 6355.88 6388.69 20.63 o 7 1 1 36126.21 35505.03 48.74 o 9 1 1 2725.67 2565.83 12.27 o 11 1 1 986.37 893.93 11.54 o 13 1 1 49.47 32.71 4.69 o 15 1 1 1579.37 1762.96 13.00 o 17 1 1 1258.90 1410.72 12.50 o 19 1 1 2863.12 2602.69 23.08 o 21 1 1 2544.53 2674.88 18.41 o 23 1 1 64.05 104.74 12.85 o 25 1 1 2.14 5.20 8.22 o 27 1 1 302.00 275.54 11.83 o 29 1 1 38.17 48.18 8.41 o 31 1 1 600.27 581.92 13.16 o 33 1 1 41.19 57.18 13.15 o 35 1 1 938.73 975.96 22.34 o 37 1 1 266.96 204.13 16.09 o 39 1 1 134.67 106.69 16.13 o -42 2 1 2.92 30.10 30.42 o -40 2 1 123.27 124.62 14.87 o -38 2 1 65.61 69.96 14.99 o -36 2 1 2624.23 2694.32 33.16 o -34 2 1 1142.74 1172.48 23.19 o -32 2 1 6931.05 6803.60 46.30 o -30 2 1 527.43 457.95 15.89 o -28 2 1 3207.36 3047.27 29.71 o -26 2 1 512.49 536.61 14.75 o -24 2 1 1383.50 1224.66 13.60 o -22 2 1 18.91 24.68 5.92 o -20 2 1 8753.46 8725.33 30.05 o -18 2 1 2211.71 2009.06 14.38 o -16 2 1 2865.03 2895.88 22.46 o -14 2 1 31.93 89.86 5.15 o -12 2 1 42.59 68.98 4.59 o -10 2 1 16844.71 16640.59 31.25 o -8 2 1 10668.24 10199.49 28.87 o -6 2 1 2648.72 2703.47 17.58 o -4 2 1 96952.16 95841.95 148.46 o -2 2 1 1305.47 1239.63 8.74 o 0 2 1 2360.67 2246.65 8.56 o 2 2 1 930.07 960.43 7.61 o 4 2 1 6540.75 7094.43 34.06 o 6 2 1 2480.70 2478.24 13.12 o 8 2 1 10.72 40.95 6.41 o 10 2 1 1135.59 1245.66 10.93 o 12 2 1 5607.63 5281.83 22.21 o 14 2 1 66.53 32.38 5.29 o 16 2 1 15034.96 14669.45 44.70 o 18 2 1 9523.74 9568.21 31.88 o 20 2 1 1005.58 1158.47 17.93 o 22 2 1 1795.33 1714.47 15.84 o 24 2 1 4665.59 4612.81 25.98 o 26 2 1 4759.02 4722.14 27.39 o 28 2 1 1315.85 1240.04 16.23 o 30 2 1 338.32 331.54 11.34 o 32 2 1 2390.59 2346.70 38.65 o 34 2 1 3378.00 3499.95 36.25 o 36 2 1 708.92 666.68 20.60 o 38 2 1 0.27 -3.55 14.12 o 40 2 1 53.84 37.58 17.54 o -39 3 1 78.59 82.77 16.48 o -37 3 1 556.62 542.24 20.35 o -35 3 1 165.78 173.65 15.80 o -33 3 1 256.18 231.53 15.59 o -31 3 1 1302.68 1334.71 23.54 o -29 3 1 7144.29 6838.52 46.57 o -27 3 1 2830.75 2832.49 31.98 o -25 3 1 137.68 131.65 8.27 o -23 3 1 245.13 173.81 8.28 o -21 3 1 48.75 73.38 6.78 o -19 3 1 2230.79 2235.49 18.35 o -17 3 1 126.46 100.63 6.03 o -15 3 1 628.78 658.47 9.18 o -13 3 1 5618.00 6288.82 26.35 o -11 3 1 4198.06 4209.34 20.22 o -9 3 1 30755.51 30045.24 82.20 o -7 3 1 13561.21 14357.05 43.66 o -5 3 1 38331.24 38971.85 86.64 o -3 3 1 20107.01 20613.72 54.63 o -1 3 1 25151.77 26346.91 53.90 o 1 3 1 432.55 422.22 11.07 o 3 3 1 3611.01 3683.06 22.20 o 5 3 1 4052.15 4457.07 26.47 o 7 3 1 12201.04 12232.80 60.88 o 9 3 1 2.88 21.14 5.34 o 11 3 1 732.84 646.72 9.59 o 13 3 1 8759.29 9259.90 31.95 o 15 3 1 2897.98 2974.90 19.67 o 17 3 1 449.56 412.28 17.50 o 19 3 1 4427.61 4192.89 54.24 o 21 3 1 305.57 394.07 28.02 o 23 3 1 17739.67 17558.77 54.10 o 25 3 1 921.82 897.16 16.91 o 27 3 1 37.39 57.12 9.50 o 29 3 1 6718.45 6659.63 41.52 o 31 3 1 323.59 314.21 13.08 o 33 3 1 202.77 160.90 17.78 o 35 3 1 898.43 923.23 26.64 o 37 3 1 225.47 210.67 19.99 o 39 3 1 857.72 946.40 35.23 o -38 4 1 7.19 15.31 15.22 o -36 4 1 2684.48 2819.41 35.40 o -34 4 1 29.02 28.29 14.14 o -32 4 1 996.86 1041.03 24.31 o -30 4 1 2349.49 2285.67 29.04 o -28 4 1 84.03 107.21 13.58 o -26 4 1 1088.21 1079.88 21.52 o -24 4 1 1257.32 1344.56 23.73 o -22 4 1 0.24 7.55 7.09 o -20 4 1 4440.29 4448.99 24.51 o -18 4 1 62.00 159.94 23.83 o -16 4 1 93.95 115.44 6.98 o -14 4 1 5871.17 5952.82 27.33 o -12 4 1 177.68 170.35 7.10 o -10 4 1 1484.58 1986.24 18.03 o -8 4 1 4382.65 4682.37 30.66 o -6 4 1 569.97 670.61 6.43 o -4 4 1 9530.82 9888.17 34.86 o -2 4 1 1829.39 1797.63 17.06 o 0 4 1 370.89 454.62 8.55 o 2 4 1 474.85 489.49 7.02 o 4 4 1 333.87 349.73 5.80 o 6 4 1 7170.99 7556.47 38.32 o 8 4 1 161.22 148.22 6.19 o 10 4 1 167.58 151.71 6.57 o 12 4 1 390.47 335.76 8.83 o 14 4 1 13599.10 13208.35 47.53 o 16 4 1 6561.58 6616.52 34.33 o 18 4 1 127.21 154.85 8.67 o 20 4 1 338.51 378.39 10.81 o 22 4 1 441.87 407.52 11.80 o 24 4 1 1782.11 1744.64 20.49 o 26 4 1 1.05 28.50 10.78 o 28 4 1 1432.00 1425.10 35.92 o 30 4 1 120.31 132.34 11.47 o 32 4 1 735.04 754.54 23.93 o 34 4 1 1520.49 1500.46 31.36 o 36 4 1 646.57 643.33 24.91 o 38 4 1 245.91 282.79 39.77 o -37 5 1 144.42 143.33 20.07 o -35 5 1 1.22 2.29 14.71 o -33 5 1 463.96 505.11 25.42 o -31 5 1 304.66 304.04 16.52 o -29 5 1 32.39 34.57 12.56 o -27 5 1 1319.50 1334.30 22.87 o -25 5 1 6050.83 6045.96 32.75 o -23 5 1 1468.18 1414.14 17.87 o -21 5 1 977.36 956.90 13.95 o -19 5 1 68.30 66.59 7.47 o -17 5 1 2.63 28.36 7.05 o -15 5 1 940.86 963.06 13.68 o -13 5 1 144.16 164.79 8.59 o -11 5 1 1912.15 1921.90 16.74 o -9 5 1 3374.11 3777.85 21.67 o -7 5 1 396.29 502.63 9.30 o -5 5 1 108.08 81.80 6.23 o -3 5 1 515.65 515.90 8.39 o -1 5 1 3358.95 3612.28 32.38 o 1 5 1 122.48 111.59 6.79 o 3 5 1 906.43 790.78 7.94 o 5 5 1 267.72 326.15 6.33 o 7 5 1 868.01 971.04 10.33 o 9 5 1 20.12 28.62 5.12 o 11 5 1 597.28 629.18 10.48 o 13 5 1 232.26 174.61 7.32 o 15 5 1 4283.13 4142.74 39.41 o 17 5 1 33.27 42.36 7.13 o 19 5 1 1493.78 1547.55 16.27 o 21 5 1 243.62 247.09 9.83 o 23 5 1 41.70 86.90 9.46 o 25 5 1 307.26 377.60 24.08 o 27 5 1 84.89 114.61 10.55 o 29 5 1 64.95 65.69 10.00 o 31 5 1 430.01 451.96 15.24 o 33 5 1 762.45 760.82 22.55 o 35 5 1 1498.26 1547.36 28.43 o 37 5 1 249.46 287.29 25.65 o -34 6 1 1020.57 1172.72 30.95 o -32 6 1 957.65 898.56 28.76 o -30 6 1 601.18 591.27 19.30 o -28 6 1 209.36 185.08 14.68 o -26 6 1 21.69 30.53 10.54 o -24 6 1 319.80 342.19 11.53 o -22 6 1 420.79 510.96 12.38 o -20 6 1 1500.75 1532.43 19.00 o -18 6 1 667.06 713.77 13.59 o -16 6 1 263.83 333.19 19.56 o -14 6 1 160.63 204.78 11.03 o -12 6 1 8.26 5.49 6.98 o -10 6 1 1658.49 1481.08 16.62 o -8 6 1 415.47 397.02 11.76 o -6 6 1 3642.10 3867.41 32.31 o -4 6 1 2974.75 2879.51 35.03 o -2 6 1 305.66 289.03 12.59 o 0 6 1 401.75 341.50 22.33 o 2 6 1 1124.76 1093.53 15.81 o 4 6 1 2061.01 2223.76 21.36 o 6 6 1 114.83 99.85 8.91 o 8 6 1 5801.98 5338.64 47.35 o 10 6 1 88.30 58.85 10.03 o 12 6 1 847.26 871.52 15.60 o 14 6 1 1462.69 1441.00 19.75 o 16 6 1 88.10 93.51 9.63 o 18 6 1 1.03 12.20 9.15 o 20 6 1 812.78 830.38 18.37 o 22 6 1 225.18 236.62 12.07 o 24 6 1 13.81 8.96 10.29 o 26 6 1 652.23 674.69 16.36 o 28 6 1 46.79 61.38 11.75 o 30 6 1 341.85 355.36 15.01 o 32 6 1 1430.69 1515.16 32.24 o 34 6 1 209.02 281.64 27.59 o 36 6 1 0.43 4.29 34.76 o -33 7 1 31.74 35.19 24.97 o -31 7 1 963.16 940.21 28.66 o -29 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