#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:49 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180845 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017658.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_2017658_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 91.962 _cell_angle_gamma 90.000 _cell_length_a 34.1761 _cell_length_b 9.1227 _cell_length_c 12.1235 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file dn3141Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hsy762 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 317.89 _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 1598.06 1459.84 33.65 o 8 0 0 81835.16 77302.23 471.94 o 10 0 0 7222.00 7104.00 100.12 o 12 0 0 2076.52 1768.96 148.27 o 14 0 0 1838.38 1847.06 211.08 o 16 0 0 40228.70 43317.13 798.75 o 18 0 0 304.44 216.09 63.29 o 20 0 0 810.01 714.87 109.64 o 22 0 0 1680.47 1713.24 157.90 o 24 0 0 507.93 584.70 115.04 o 26 0 0 1878.54 2080.69 187.47 o 28 0 0 7050.03 7076.99 334.29 o 30 0 0 948.23 955.83 157.41 o 32 0 0 57.47 113.96 123.69 o 34 0 0 266.82 380.88 125.09 o 36 0 0 73.67 65.75 127.80 o 38 0 0 2.08 73.61 151.23 o 40 0 0 70.18 373.63 170.05 o 3 1 0 1979.39 1796.82 64.83 o 5 1 0 454.66 404.18 28.04 o 7 1 0 3145.03 3080.64 63.42 o 9 1 0 3405.68 3223.66 57.01 o 11 1 0 9301.68 9173.88 99.10 o 13 1 0 5537.46 5576.38 85.35 o 15 1 0 2593.89 2692.20 76.34 o 17 1 0 503.38 558.49 42.08 o 19 1 0 741.59 811.41 36.26 o 21 1 0 2058.82 2004.88 79.30 o 23 1 0 3546.43 3658.88 129.23 o 25 1 0 2811.98 2797.07 149.39 o 27 1 0 3510.30 3502.69 172.75 o 29 1 0 2674.52 2611.08 235.74 o 31 1 0 0.44 0.00 88.94 o 33 1 0 74.54 0.00 90.12 o 35 1 0 168.17 365.95 109.47 o 37 1 0 25.98 104.09 103.63 o 39 1 0 349.90 573.63 123.61 o 0 2 0 26944.73 26621.29 194.07 o 2 2 0 5042.98 5044.38 59.54 o 4 2 0 8367.58 8322.68 100.84 o 6 2 0 1067.61 1091.86 51.13 o 8 2 0 5769.45 5693.20 127.17 o 10 2 0 85.79 111.68 36.87 o 12 2 0 2184.31 2167.44 66.38 o 14 2 0 615.56 671.08 31.06 o 16 2 0 558.41 460.03 45.68 o 18 2 0 421.95 517.62 47.96 o 20 2 0 854.13 847.81 57.66 o 22 2 0 197.90 212.01 46.31 o 24 2 0 423.48 449.10 65.31 o 26 2 0 61.04 139.83 55.77 o 28 2 0 919.75 1025.70 101.13 o 30 2 0 12.12 0.00 104.29 o 32 2 0 14.39 0.00 116.32 o 34 2 0 137.74 38.40 130.20 o 36 2 0 114.28 139.49 140.07 o 38 2 0 18.33 0.00 151.60 o 1 3 0 2600.38 2582.09 57.72 o 3 3 0 4700.85 4714.38 71.18 o 5 3 0 1041.54 1103.14 40.79 o 7 3 0 23.15 32.09 21.42 o 9 3 0 5192.47 5558.22 120.95 o 11 3 0 123.66 139.50 55.14 o 13 3 0 152.07 179.21 44.98 o 15 3 0 15.55 21.47 41.16 o 17 3 0 3155.37 3206.62 106.91 o 19 3 0 128.83 105.53 48.95 o 21 3 0 5314.04 5441.26 170.10 o 23 3 0 471.15 427.03 54.42 o 25 3 0 2551.89 2468.04 99.17 o 27 3 0 701.51 657.58 76.62 o 29 3 0 0.07 0.00 68.34 o 31 3 0 27.78 57.77 74.30 o 33 3 0 259.44 143.10 116.20 o 35 3 0 128.98 187.53 126.10 o 37 3 0 86.88 34.56 132.78 o 39 3 0 27.59 33.88 147.32 o 0 4 0 6394.06 6110.43 138.30 o 2 4 0 8961.48 9498.34 103.27 o 4 4 0 11.95 19.49 24.93 o 6 4 0 3647.02 3605.86 75.38 o 8 4 0 17991.95 19972.53 349.71 o 10 4 0 1013.28 1083.96 45.87 o 12 4 0 4391.27 4561.53 77.03 o 14 4 0 390.11 345.68 31.06 o 16 4 0 6994.69 7049.77 159.03 o 18 4 0 342.01 320.80 58.78 o 20 4 0 108.06 99.93 50.83 o 22 4 0 26.79 80.76 52.40 o 24 4 0 1681.44 1598.20 85.21 o 26 4 0 2339.42 2335.77 104.67 o 28 4 0 2161.93 2168.01 123.43 o 30 4 0 631.22 476.47 116.90 o 32 4 0 69.19 107.91 116.30 o 34 4 0 25.16 183.29 150.80 o 36 4 0 162.72 73.92 151.91 o 1 5 0 3896.85 3865.88 74.03 o 3 5 0 6888.49 7209.12 100.64 o 5 5 0 5031.25 5085.50 87.13 o 7 5 0 2200.51 2181.68 67.62 o 9 5 0 8.64 11.84 33.60 o 11 5 0 2036.11 2164.27 88.46 o 13 5 0 15.89 0.00 59.81 o 15 5 0 91.47 86.20 63.15 o 17 5 0 694.61 765.96 104.42 o 19 5 0 593.04 535.17 69.50 o 21 5 0 170.00 208.43 59.66 o 23 5 0 1121.90 1204.15 96.11 o 25 5 0 2338.40 2586.12 127.51 o 27 5 0 207.09 255.60 61.32 o 29 5 0 210.88 82.53 87.38 o 31 5 0 36.00 153.70 155.69 o 33 5 0 4.45 104.12 146.52 o 35 5 0 17.25 60.97 141.33 o 0 6 0 7493.29 7697.94 134.26 o 2 6 0 3864.69 3920.63 68.73 o 4 6 0 2711.58 2846.74 73.32 o 6 6 0 1793.85 1791.57 62.20 o 8 6 0 2562.80 2692.29 72.68 o 10 6 0 183.00 247.63 53.72 o 12 6 0 42.26 83.14 63.18 o 14 6 0 381.49 397.11 87.20 o 16 6 0 572.25 684.20 94.49 o 18 6 0 1512.97 1597.79 101.64 o 20 6 0 1659.89 1745.39 106.93 o 22 6 0 141.67 77.55 61.09 o 24 6 0 509.77 506.82 74.14 o 26 6 0 2.68 0.00 72.73 o 28 6 0 170.16 222.91 94.08 o 30 6 0 0.28 49.80 105.26 o 32 6 0 84.93 199.01 148.81 o 1 7 0 38.75 42.72 43.09 o 3 7 0 78.39 34.24 41.14 o 5 7 0 182.63 165.06 43.32 o 7 7 0 2161.81 2192.37 105.15 o 9 7 0 1306.74 1243.77 70.63 o 11 7 0 0.07 0.00 43.10 o 13 7 0 51.64 51.81 60.00 o 15 7 0 45.24 22.09 75.64 o 17 7 0 291.18 205.45 79.39 o 19 7 0 517.27 566.53 74.94 o 21 7 0 394.78 353.26 71.04 o 23 7 0 99.12 191.31 73.58 o 25 7 0 292.86 459.71 105.68 o 27 7 0 0.02 0.00 152.27 o 29 7 0 3.26 82.04 164.50 o 31 7 0 144.17 109.78 146.13 o 0 8 0 348.39 444.97 78.10 o 2 8 0 593.18 607.10 60.38 o 4 8 0 86.57 86.28 55.11 o 6 8 0 67.22 80.51 56.54 o 8 8 0 0.15 49.94 57.97 o 10 8 0 444.49 477.36 75.38 o 12 8 0 464.80 448.35 143.48 o 14 8 0 240.90 309.83 137.52 o 16 8 0 12.94 0.00 113.21 o 18 8 0 648.77 732.61 170.23 o 20 8 0 0.00 23.73 208.14 o 22 8 0 177.98 232.85 84.48 o 24 8 0 39.81 0.00 102.74 o 26 8 0 32.98 0.00 143.79 o 1 9 0 293.50 255.31 98.94 o 3 9 0 47.04 96.29 58.81 o 5 9 0 0.24 105.18 63.23 o 7 9 0 7.06 54.91 65.54 o 9 9 0 550.37 698.92 153.85 o 11 9 0 15.43 24.52 118.84 o 13 9 0 26.45 41.95 133.23 o 15 9 0 8.70 0.00 132.72 o 17 9 0 37.10 0.00 135.12 o 19 9 0 86.71 0.00 159.98 o 21 9 0 0.09 0.00 178.61 o 0 10 0 91.29 0.00 139.29 o 2 10 0 276.67 246.80 94.91 o 4 10 0 139.72 25.24 144.68 o 6 10 0 7.24 0.00 93.75 o 8 10 0 43.37 0.00 98.58 o 10 10 0 0.64 0.00 142.25 o 12 10 0 0.62 0.00 157.80 o 14 10 0 77.31 284.62 171.76 o -39 1 1 95.95 181.79 111.02 o -37 1 1 28.50 0.00 140.44 o -35 1 1 3.50 10.71 89.15 o -33 1 1 1715.84 1698.10 184.24 o -31 1 1 281.04 155.54 84.59 o -29 1 1 2168.31 2056.33 145.57 o -27 1 1 78.87 85.33 75.46 o -25 1 1 461.33 435.35 62.30 o -23 1 1 65.61 69.21 39.59 o -21 1 1 472.32 533.28 59.14 o -19 1 1 690.82 680.10 51.25 o -17 1 1 1338.77 1511.96 64.59 o -15 1 1 2159.14 2153.61 54.02 o -13 1 1 276.69 236.99 26.18 o -11 1 1 62.86 83.95 19.84 o -9 1 1 8772.84 8577.10 79.59 o -7 1 1 3783.93 3882.39 129.77 o -5 1 1 406.97 385.37 24.16 o -3 1 1 2132.97 2000.93 39.99 o -1 1 1 11056.37 10831.28 144.82 o 1 1 1 31082.39 31443.66 215.82 o 3 1 1 13452.89 12607.60 91.53 o 5 1 1 9005.35 8553.82 88.00 o 7 1 1 35209.15 34552.45 291.43 o 9 1 1 2002.68 1980.72 76.14 o 11 1 1 396.39 286.37 27.31 o 13 1 1 3.27 2.18 15.66 o 15 1 1 1262.32 1337.90 37.51 o 17 1 1 857.33 910.24 34.56 o 19 1 1 1297.40 1204.30 44.74 o 21 1 1 871.23 917.65 61.47 o 23 1 1 0.62 19.66 49.17 o 25 1 1 34.35 43.20 56.08 o 27 1 1 220.04 195.60 64.24 o 29 1 1 74.77 114.09 62.42 o 31 1 1 72.68 98.01 60.79 o 33 1 1 0.09 90.40 96.69 o 35 1 1 196.75 171.61 94.80 o 37 1 1 131.25 156.00 106.62 o 39 1 1 2.39 125.86 107.00 o -38 2 1 119.50 41.04 136.84 o -36 2 1 424.94 400.14 142.14 o -34 2 1 59.28 0.00 129.79 o -32 2 1 2367.94 2476.20 171.04 o -30 2 1 409.41 379.06 73.56 o -28 2 1 1520.18 1396.34 84.11 o -26 2 1 183.59 287.89 51.57 o -24 2 1 253.88 256.77 49.20 o -22 2 1 6.44 96.43 41.32 o -20 2 1 5767.21 5716.60 123.09 o -18 2 1 1376.79 1315.78 58.12 o -16 2 1 2899.78 2944.99 85.09 o -14 2 1 65.09 180.15 45.35 o -12 2 1 140.82 208.39 44.94 o -10 2 1 14254.89 14011.47 165.71 o -8 2 1 7308.04 7283.18 82.27 o -6 2 1 1951.69 1943.26 35.58 o -4 2 1 92951.48 88427.80 637.10 o -2 2 1 1518.52 1472.20 65.57 o 0 2 1 1578.72 1552.59 51.81 o 2 2 1 1364.41 1395.70 42.64 o 4 2 1 6337.81 6098.72 400.79 o 6 2 1 2642.75 2636.15 70.68 o 8 2 1 51.64 63.96 22.69 o 10 2 1 1392.63 1564.76 56.51 o 12 2 1 3946.97 3765.31 75.45 o 14 2 1 21.30 10.04 22.72 o 16 2 1 9127.80 9128.59 120.22 o 18 2 1 5346.28 5491.62 97.32 o 20 2 1 1462.83 1691.14 82.74 o 22 2 1 1176.34 1081.42 73.38 o 24 2 1 2135.20 2112.33 100.51 o 26 2 1 4131.86 3962.55 136.54 o 28 2 1 696.36 530.76 129.05 o 30 2 1 328.01 479.72 93.90 o 32 2 1 550.81 602.83 104.91 o 34 2 1 603.38 561.76 123.71 o 36 2 1 12.83 0.00 143.66 o 38 2 1 9.34 0.00 132.19 o -39 3 1 0.46 0.00 171.36 o -37 3 1 128.24 21.25 163.65 o -35 3 1 54.75 224.58 166.35 o -33 3 1 61.88 101.58 86.06 o -31 3 1 145.72 192.96 86.06 o -29 3 1 2448.39 2299.54 119.73 o -27 3 1 877.26 817.95 83.55 o -25 3 1 12.45 102.70 55.51 o -23 3 1 69.32 154.12 54.50 o -21 3 1 23.97 81.63 45.09 o -19 3 1 1311.93 1308.15 80.04 o -17 3 1 5.03 6.71 45.36 o -15 3 1 231.20 227.32 49.81 o -13 3 1 4983.43 5352.35 118.33 o -11 3 1 1583.83 1552.51 51.17 o -9 3 1 24095.37 24282.85 348.05 o -7 3 1 8938.89 9296.94 164.83 o -5 3 1 30158.70 28485.80 216.59 o -3 3 1 15310.94 14849.20 158.07 o -1 3 1 21846.53 21145.24 131.38 o 1 3 1 32.64 197.15 72.41 o 3 3 1 2227.93 2187.67 70.57 o 5 3 1 3674.69 3777.32 132.90 o 7 3 1 9830.59 10000.18 146.99 o 9 3 1 0.77 301.32 49.00 o 11 3 1 289.19 296.43 49.75 o 13 3 1 6398.14 6778.02 94.78 o 15 3 1 1019.30 1091.68 67.38 o 17 3 1 580.04 529.72 37.46 o 19 3 1 1843.84 1911.72 60.99 o 21 3 1 16.62 15.06 47.36 o 23 3 1 6464.96 6621.45 163.96 o 25 3 1 1531.26 1383.75 105.87 o 27 3 1 25.39 39.98 55.38 o 29 3 1 3482.95 3231.13 179.73 o 31 3 1 223.90 245.30 103.31 o 33 3 1 41.74 39.38 98.56 o 35 3 1 225.46 434.82 134.04 o 37 3 1 13.77 55.36 151.04 o -36 4 1 471.99 458.54 171.69 o -34 4 1 68.93 0.00 125.48 o -32 4 1 265.91 445.58 103.36 o -30 4 1 828.25 963.23 94.72 o -28 4 1 16.27 63.40 62.20 o -26 4 1 282.84 284.28 65.28 o -24 4 1 541.11 642.53 66.21 o -22 4 1 3.32 29.54 54.21 o -20 4 1 1844.71 1891.71 100.12 o -18 4 1 0.55 38.75 49.64 o -16 4 1 102.94 149.17 51.92 o -14 4 1 3039.19 3160.91 71.30 o -12 4 1 250.87 238.58 34.93 o -10 4 1 1214.32 1573.81 91.19 o -8 4 1 4558.92 4858.74 190.23 o -6 4 1 644.53 712.91 38.25 o -4 4 1 7609.54 7624.99 101.05 o -2 4 1 664.33 665.90 33.61 o 0 4 1 1333.48 1341.01 39.19 o 2 4 1 439.27 371.32 23.26 o 4 4 1 63.05 154.81 31.11 o 6 4 1 6588.67 6959.74 99.36 o 8 4 1 34.46 35.00 43.75 o 10 4 1 3.94 50.09 46.30 o 12 4 1 250.98 104.86 48.99 o 14 4 1 7010.95 7156.77 757.02 o 16 4 1 2510.55 2370.79 98.01 o 18 4 1 495.63 440.01 66.63 o 20 4 1 580.14 606.58 80.47 o 22 4 1 525.21 437.38 63.64 o 24 4 1 687.77 695.00 102.21 o 26 4 1 37.99 31.71 58.54 o 28 4 1 940.61 910.08 121.63 o 30 4 1 54.09 132.33 93.18 o 32 4 1 138.56 147.30 99.85 o 34 4 1 316.54 325.25 143.80 o 36 4 1 48.63 0.00 146.33 o -35 5 1 24.24 427.78 167.75 o -33 5 1 86.99 51.69 138.30 o -31 5 1 54.54 138.08 73.97 o -29 5 1 5.23 0.00 66.10 o -27 5 1 271.55 333.56 72.59 o -25 5 1 3021.59 2889.39 132.27 o -23 5 1 1023.35 880.37 88.69 o -21 5 1 842.31 891.58 85.97 o -19 5 1 4.40 16.29 53.29 o -17 5 1 36.49 27.81 50.15 o -15 5 1 871.64 903.88 99.78 o -13 5 1 4.54 32.63 31.11 o -11 5 1 949.61 973.53 84.66 o -9 5 1 2085.53 2020.66 102.50 o -7 5 1 603.02 660.77 41.52 o -5 5 1 41.69 34.09 27.17 o -3 5 1 285.99 262.48 30.19 o -1 5 1 3555.94 3745.38 79.30 o 1 5 1 68.13 73.52 20.82 o 3 5 1 153.52 103.37 24.28 o 5 5 1 19.35 0.00 27.51 o 7 5 1 1217.16 1314.80 37.86 o 9 5 1 3.51 39.05 31.56 o 11 5 1 620.96 678.92 47.45 o 13 5 1 58.74 88.13 51.27 o 15 5 1 2621.00 2533.32 134.25 o 17 5 1 55.78 29.18 49.44 o 19 5 1 758.94 691.86 73.13 o 21 5 1 35.95 87.32 60.48 o 23 5 1 20.30 14.77 65.98 o 25 5 1 44.61 83.24 71.51 o 27 5 1 4.75 0.00 88.46 o 29 5 1 27.02 79.91 94.15 o 31 5 1 74.98 77.97 103.67 o 33 5 1 426.38 203.57 112.34 o 35 5 1 204.05 18.83 119.77 o -32 6 1 163.87 0.00 117.59 o -30 6 1 96.94 122.44 107.51 o -28 6 1 63.75 0.00 148.02 o -26 6 1 0.50 0.00 86.14 o -24 6 1 28.93 0.00 68.37 o -22 6 1 350.46 419.12 77.59 o -20 6 1 509.26 536.27 72.72 o -18 6 1 562.84 530.50 74.59 o -16 6 1 195.95 146.55 70.08 o -14 6 1 61.64 86.62 63.95 o -12 6 1 0.23 8.12 56.32 o -10 6 1 981.30 929.67 85.17 o -8 6 1 94.11 141.93 41.30 o -6 6 1 1533.85 1527.43 56.28 o -4 6 1 776.83 884.84 45.23 o -2 6 1 15.01 12.69 25.45 o 0 6 1 565.91 555.72 49.60 o 2 6 1 217.82 215.60 33.22 o 4 6 1 2431.67 2420.65 69.85 o 6 6 1 54.87 56.12 31.25 o 8 6 1 4482.28 4285.52 91.09 o 10 6 1 303.07 257.03 43.46 o 12 6 1 107.33 144.07 54.04 o 14 6 1 915.74 884.65 102.44 o 16 6 1 6.92 39.13 65.37 o 18 6 1 10.23 14.52 78.71 o 20 6 1 629.95 604.60 76.51 o 22 6 1 24.58 53.24 79.95 o 24 6 1 43.48 0.00 142.94 o 26 6 1 164.79 254.23 132.37 o 28 6 1 20.01 77.10 103.18 o 30 6 1 31.68 0.00 101.25 o 32 6 1 357.25 717.77 273.63 o -31 7 1 115.43 190.15 111.42 o -29 7 1 124.61 79.42 131.05 o -27 7 1 312.55 180.92 93.64 o -25 7 1 8.26 41.09 89.24 o -23 7 1 62.04 114.82 72.81 o -21 7 1 11.05 122.91 68.21 o -19 7 1 120.52 112.27 68.71 o -17 7 1 178.76 254.62 80.85 o -15 7 1 1.76 75.78 71.67 o -13 7 1 46.28 72.86 62.51 o -11 7 1 433.52 629.92 82.20 o -9 7 1 156.35 137.25 73.59 o -7 7 1 261.07 310.94 56.85 o -5 7 1 5.09 19.04 38.52 o -3 7 1 23.56 15.22 42.41 o -1 7 1 130.75 123.72 43.40 o 1 7 1 753.50 709.57 57.27 o 3 7 1 1075.80 1101.09 66.06 o 5 7 1 985.46 1010.08 53.91 o 7 7 1 1175.25 1313.27 71.73 o 9 7 1 1832.52 1668.48 160.74 o 11 7 1 1376.28 1350.25 77.54 o 13 7 1 10.50 0.00 57.24 o 15 7 1 151.19 97.48 77.31 o 17 7 1 58.59 143.85 84.89 o 19 7 1 219.41 267.97 86.37 o 21 7 1 541.40 423.23 89.24 o 23 7 1 5.05 0.00 144.02 o 25 7 1 20.52 25.10 123.90 o 27 7 1 0.18 124.72 150.44 o 29 7 1 0.99 110.32 173.72 o -26 8 1 26.23 0.00 174.03 o -24 8 1 8.27 0.00 119.48 o -22 8 1 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