#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/18/2201829.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_2201829_Fobs loop_ _publ_author_name 'Mariusz, Kedziorek' 'Hafner, Klaus' 'Lindner, Hans J.' _publ_section_title ; (E)-Azulene-1-carboxaldehyde oxime ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o860 _journal_page_last o861 _journal_volume 59 _journal_year 2003 _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 94.000 _cell_angle_gamma 90.000 _cell_length_a 16.9310 _cell_length_b 6.1740 _cell_length_c 17.0280 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.8002 _[local]_cod_data_source_file bt6270Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LD705 C2/C 19.8.02 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.69 _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 10614.63 10079.73 60.31 o 6 0 0 2131.47 2090.94 41.94 o 8 0 0 6942.25 7875.97 57.03 o 10 0 0 161.58 166.07 21.47 o 12 0 0 4211.80 4840.31 70.84 o 14 0 0 117.02 143.78 31.35 o 16 0 0 199.32 195.06 35.40 o 18 0 0 29.39 29.46 25.91 o 20 0 0 5.49 31.82 29.76 o 1 1 0 5474.70 3626.31 31.65 o 3 1 0 187.81 194.40 10.24 o 5 1 0 1474.61 1425.15 34.51 o 7 1 0 1881.52 1857.36 27.43 o 9 1 0 60.20 55.62 10.15 o 11 1 0 10.97 16.41 11.53 o 13 1 0 891.74 960.53 35.01 o 15 1 0 30.92 37.58 16.10 o 17 1 0 11.20 22.32 17.82 o 19 1 0 0.00 26.10 19.12 o 0 2 0 6178.93 5774.29 46.83 o 2 2 0 1425.70 1288.53 28.78 o 4 2 0 4670.52 4617.45 120.42 o 6 2 0 771.03 764.96 19.66 o 8 2 0 3.62 9.49 8.07 o 10 2 0 315.76 309.72 35.46 o 12 2 0 322.71 328.61 29.20 o 14 2 0 64.95 54.53 20.31 o 16 2 0 348.74 333.12 34.29 o 18 2 0 12.50 35.90 19.49 o 20 2 0 7.18 30.29 30.54 o 1 3 0 215.96 229.80 10.87 o 3 3 0 855.87 904.18 17.37 o 5 3 0 1261.81 1385.83 49.08 o 7 3 0 365.21 420.32 18.86 o 9 3 0 669.55 770.07 31.63 o 11 3 0 0.34 20.02 18.80 o 13 3 0 177.77 152.16 27.06 o 15 3 0 246.98 224.94 34.02 o 17 3 0 138.78 108.58 31.03 o 19 3 0 1.82 24.91 25.67 o 0 4 0 1746.95 1968.17 47.66 o 2 4 0 96.71 98.73 11.21 o 4 4 0 75.96 68.46 12.31 o 6 4 0 169.28 135.19 16.73 o 8 4 0 121.41 100.86 17.69 o 10 4 0 33.38 42.27 22.12 o 12 4 0 196.73 150.88 35.75 o 14 4 0 0.16 25.33 24.31 o 16 4 0 1.74 25.73 21.07 o 18 4 0 1.46 21.28 30.28 o 1 5 0 1386.85 1644.69 124.60 o 3 5 0 299.65 287.96 20.92 o 5 5 0 194.83 187.40 22.72 o 7 5 0 39.45 50.88 17.19 o 9 5 0 123.02 85.19 25.37 o 11 5 0 68.73 69.08 31.09 o 13 5 0 30.53 22.65 28.95 o 15 5 0 2.53 35.69 30.35 o 0 6 0 4.22 22.66 22.23 o 2 6 0 131.96 141.07 26.34 o 4 6 0 114.04 102.32 22.66 o 6 6 0 1.42 18.13 19.90 o 8 6 0 37.52 52.41 25.19 o 10 6 0 8.13 35.54 33.46 o 12 6 0 2.81 42.85 38.41 o 1 7 0 0.81 29.54 22.16 o 3 7 0 0.51 38.36 28.47 o 5 7 0 10.59 43.90 25.68 o 7 7 0 4.99 48.76 27.54 o -19 1 1 18.70 36.91 20.71 o -17 1 1 26.52 57.20 24.29 o -15 1 1 2.02 16.35 14.54 o -13 1 1 45.69 58.58 20.67 o -11 1 1 8.67 9.43 11.60 o -9 1 1 28.02 26.71 11.33 o -7 1 1 291.22 289.21 13.60 o -5 1 1 73.23 62.21 8.39 o -3 1 1 4130.54 4072.62 57.02 o -1 1 1 2638.69 2009.42 26.41 o 1 1 1 14338.02 11143.29 156.17 o 3 1 1 90.45 89.66 9.75 o 5 1 1 1678.68 1601.20 19.00 o 7 1 1 2258.60 2331.72 26.17 o 9 1 1 354.92 436.57 30.64 o 11 1 1 3.06 18.51 13.70 o 13 1 1 783.26 836.12 31.26 o 15 1 1 186.05 187.32 24.22 o 17 1 1 35.93 38.76 19.58 o 19 1 1 3.60 27.03 19.25 o -20 2 1 0.24 27.21 23.34 o -18 2 1 7.01 31.48 21.23 o -16 2 1 10.91 20.60 18.88 o -14 2 1 215.21 243.14 30.32 o -12 2 1 154.21 144.93 23.92 o -10 2 1 562.11 595.90 27.77 o -8 2 1 714.07 794.86 22.78 o -6 2 1 1500.91 1718.38 23.73 o -4 2 1 1216.00 1215.53 26.87 o -2 2 1 5518.50 5588.81 61.39 o 0 2 1 825.72 801.44 10.91 o 2 2 1 978.96 968.21 12.25 o 4 2 1 88.83 78.52 11.34 o 6 2 1 443.12 473.95 43.55 o 8 2 1 853.27 855.33 52.62 o 10 2 1 140.19 128.55 21.61 o 12 2 1 59.45 55.27 19.27 o 14 2 1 279.00 263.60 35.73 o 16 2 1 0.19 21.87 19.76 o 18 2 1 18.71 47.28 24.58 o 20 2 1 1.12 21.81 26.89 o -19 3 1 0.25 21.87 24.57 o -17 3 1 17.25 37.94 23.84 o -15 3 1 210.61 147.18 29.31 o -13 3 1 80.46 57.75 24.86 o -11 3 1 453.26 414.88 40.29 o -9 3 1 49.36 44.78 14.80 o -7 3 1 1.67 14.48 8.51 o -5 3 1 165.82 177.38 13.89 o -3 3 1 2009.17 2271.85 32.35 o -1 3 1 217.13 208.81 10.67 o 1 3 1 38.09 35.09 7.91 o 3 3 1 508.30 521.65 13.76 o 5 3 1 32.62 39.13 9.22 o 7 3 1 267.97 237.03 16.72 o 9 3 1 118.01 94.91 17.17 o 11 3 1 118.28 103.54 22.51 o 13 3 1 57.45 41.86 24.83 o 15 3 1 1.86 33.91 21.44 o 17 3 1 17.50 39.20 24.61 o 19 3 1 0.81 51.55 30.88 o -18 4 1 11.80 40.63 31.08 o -16 4 1 27.09 39.88 25.81 o -14 4 1 23.39 35.65 29.81 o -12 4 1 184.78 150.99 34.98 o -10 4 1 40.03 54.24 21.21 o -8 4 1 840.36 809.17 68.10 o -6 4 1 456.30 479.07 21.14 o -4 4 1 128.18 120.16 13.57 o -2 4 1 124.26 125.79 12.79 o 0 4 1 4.73 11.49 8.03 o 2 4 1 23.87 27.26 9.45 o 4 4 1 1071.70 1115.79 61.88 o 6 4 1 181.80 177.25 19.10 o 8 4 1 54.41 59.43 17.36 o 10 4 1 0.72 24.30 22.27 o 12 4 1 64.19 61.96 28.93 o 14 4 1 14.16 23.53 20.71 o 16 4 1 0.03 28.22 27.11 o -15 5 1 4.20 31.90 35.37 o -13 5 1 0.00 36.68 29.93 o -11 5 1 8.62 28.34 20.70 o -9 5 1 11.51 27.72 19.52 o -7 5 1 0.65 20.26 12.07 o -5 5 1 117.61 112.50 17.65 o -3 5 1 18.70 24.66 9.96 o -1 5 1 45.29 29.24 13.82 o 1 5 1 142.55 110.26 17.63 o 3 5 1 8.98 15.72 10.96 o 5 5 1 125.79 116.82 21.75 o 7 5 1 168.07 120.12 24.27 o 9 5 1 132.29 129.16 35.27 o 11 5 1 182.88 164.85 39.44 o 13 5 1 20.50 17.93 28.00 o 15 5 1 0.38 34.04 28.24 o -12 6 1 7.92 54.70 37.72 o -10 6 1 10.99 32.40 25.33 o -8 6 1 18.00 44.61 25.40 o -6 6 1 143.50 124.61 27.40 o -4 6 1 82.15 87.17 18.69 o -2 6 1 10.88 14.12 15.24 o 0 6 1 16.92 21.40 17.50 o 2 6 1 370.31 362.26 43.75 o 4 6 1 22.93 37.88 26.15 o 6 6 1 221.13 231.90 32.34 o 8 6 1 19.23 31.32 21.93 o 10 6 1 3.45 38.50 33.12 o 12 6 1 14.57 35.96 34.81 o -7 7 1 0.01 47.36 31.57 o -5 7 1 2.06 40.68 23.48 o -3 7 1 7.20 42.87 28.49 o -1 7 1 8.86 34.24 25.70 o 1 7 1 20.28 36.00 24.97 o 3 7 1 3.20 23.65 23.06 o 5 7 1 5.61 53.97 26.60 o 7 7 1 2.71 44.51 39.23 o -20 0 2 0.08 38.42 30.69 o -18 0 2 0.10 20.90 23.41 o -16 0 2 564.19 531.89 45.30 o -14 0 2 1562.41 1480.38 52.28 o -12 0 2 128.07 136.37 38.88 o -10 0 2 170.47 167.57 23.03 o -8 0 2 7550.94 8039.52 86.89 o -6 0 2 269.11 276.30 16.78 o -4 0 2 2103.82 1925.69 32.63 o 4 0 2 9939.10 9945.38 40.69 o 6 0 2 3214.22 3252.00 32.50 o 8 0 2 624.67 710.81 25.71 o 10 0 2 255.02 270.63 22.70 o 12 0 2 175.30 153.79 26.24 o 14 0 2 1.49 22.46 17.51 o 16 0 2 423.89 431.91 41.11 o 18 0 2 84.45 43.41 30.39 o 20 0 2 25.93 34.80 38.90 o -19 1 2 5.36 39.65 22.91 o -17 1 2 0.25 15.71 15.53 o -15 1 2 11.72 23.92 15.96 o -13 1 2 55.84 42.37 16.90 o -11 1 2 7.08 14.46 10.10 o -9 1 2 7.68 15.69 8.42 o -7 1 2 312.02 305.36 10.94 o -5 1 2 23.85 21.05 5.43 o -3 1 2 764.14 756.70 14.40 o -1 1 2 4766.26 4461.03 112.47 o 1 1 2 39.68 38.23 6.64 o 3 1 2 1092.57 1121.69 17.77 o 5 1 2 834.40 816.40 14.48 o 7 1 2 5.75 23.68 8.81 o 9 1 2 1081.19 1160.51 22.27 o 11 1 2 0.99 22.63 10.02 o 13 1 2 415.99 419.52 25.44 o 15 1 2 190.92 181.12 24.30 o 17 1 2 196.56 210.43 27.39 o 19 1 2 0.23 11.64 19.61 o -20 2 2 0.14 31.86 24.88 o -18 2 2 13.25 34.83 24.73 o -16 2 2 302.99 292.17 35.13 o -14 2 2 116.28 129.39 35.64 o -12 2 2 679.81 696.18 32.85 o -10 2 2 21.74 29.75 11.79 o -8 2 2 24.04 19.60 6.80 o -6 2 2 0.44 10.67 6.26 o -4 2 2 1720.47 1751.76 17.81 o -2 2 2 88.47 103.79 8.03 o 0 2 2 661.56 638.62 13.17 o 2 2 2 485.59 487.09 10.53 o 4 2 2 121.47 119.23 10.53 o 6 2 2 78.13 73.41 10.57 o 8 2 2 124.53 95.33 11.23 o 10 2 2 30.58 23.49 10.37 o 12 2 2 432.63 427.78 34.59 o 14 2 2 224.23 227.59 33.88 o 16 2 2 0.64 23.37 18.04 o 18 2 2 9.95 25.49 22.70 o 20 2 2 3.30 31.93 28.54 o -19 3 2 2.16 17.08 25.76 o -17 3 2 102.68 112.50 32.05 o -15 3 2 141.02 89.47 31.38 o -13 3 2 886.65 917.79 50.00 o -11 3 2 41.13 39.67 15.95 o -9 3 2 168.55 140.57 19.08 o -7 3 2 154.20 161.52 14.80 o -5 3 2 17.33 24.95 10.03 o -3 3 2 1454.42 1584.96 50.45 o -1 3 2 530.53 545.92 23.81 o 1 3 2 1421.64 1624.90 21.54 o 3 3 2 508.47 544.60 17.27 o 5 3 2 3.08 13.95 7.09 o 7 3 2 74.73 67.77 16.21 o 9 3 2 137.98 144.60 20.15 o 11 3 2 44.20 44.44 22.26 o 13 3 2 288.68 251.40 30.86 o 15 3 2 152.44 97.34 26.44 o 17 3 2 11.54 32.98 26.74 o 19 3 2 0.65 37.57 29.88 o -18 4 2 0.03 44.78 30.00 o -16 4 2 5.66 38.76 31.90 o -14 4 2 24.53 27.47 23.60 o -12 4 2 134.93 106.67 21.70 o -10 4 2 192.41 176.70 22.31 o -8 4 2 14.30 21.27 16.03 o -6 4 2 52.53 44.69 16.08 o -4 4 2 16.84 23.93 9.48 o -2 4 2 29.12 29.74 9.59 o 0 4 2 14.84 13.48 7.68 o 2 4 2 207.69 201.90 14.22 o 4 4 2 141.36 151.82 15.74 o 6 4 2 10.54 18.95 11.51 o 8 4 2 4.30 24.54 15.00 o 10 4 2 486.69 420.06 35.39 o 12 4 2 295.00 255.67 41.41 o 14 4 2 73.45 86.27 27.56 o 16 4 2 7.05 35.60 23.61 o -15 5 2 0.46 29.35 32.56 o -13 5 2 94.07 90.34 38.41 o -11 5 2 60.93 54.01 23.55 o -9 5 2 412.38 412.39 30.41 o -7 5 2 5.56 19.24 13.88 o -5 5 2 1.01 16.55 10.80 o -3 5 2 4.10 16.96 10.58 o -1 5 2 114.57 114.51 17.88 o 1 5 2 314.17 310.40 20.86 o 3 5 2 177.90 151.12 20.17 o 5 5 2 5.79 19.56 13.14 o 7 5 2 66.13 53.88 21.11 o 9 5 2 1.24 30.24 22.67 o 11 5 2 1.01 27.15 25.70 o 13 5 2 1.79 20.31 30.38 o 15 5 2 21.79 31.40 33.56 o -12 6 2 11.16 28.32 24.29 o -10 6 2 0.10 31.97 25.10 o -8 6 2 9.67 34.83 23.77 o -6 6 2 75.95 83.68 25.26 o -4 6 2 29.77 28.25 14.68 o -2 6 2 15.14 32.11 15.17 o 0 6 2 58.45 61.49 21.61 o 2 6 2 121.65 146.57 34.20 o 4 6 2 81.23 71.85 21.46 o 6 6 2 0.50 27.32 16.89 o 8 6 2 4.33 34.67 30.50 o 10 6 2 24.89 66.99 39.02 o 12 6 2 7.21 43.95 39.60 o -7 7 2 3.47 32.28 29.17 o -5 7 2 9.93 41.23 30.94 o -3 7 2 29.32 37.79 35.23 o -1 7 2 18.55 42.07 31.48 o 1 7 2 0.18 33.90 26.37 o 3 7 2 1.66 42.20 27.89 o 5 7 2 7.30 39.71 33.65 o 7 7 2 5.94 38.65 32.22 o -19 1 3 34.70 37.73 22.60 o -17 1 3 147.49 118.68 28.38 o -15 1 3 201.23 174.62 26.63 o -13 1 3 3.31 17.60 11.73 o -11 1 3 946.41 964.35 27.69 o -9 1 3 32.65 44.28 10.06 o -7 1 3 1179.51 1352.90 16.29 o -5 1 3 5243.71 5169.24 57.16 o -3 1 3 6113.05 5906.66 78.65 o -1 1 3 5847.64 5407.31 104.35 o 1 1 3 7669.38 7456.03 54.14 o 3 1 3 2831.94 2575.96 83.75 o 5 1 3 5122.66 5376.31 28.31 o 7 1 3 2.08 13.81 7.03 o 9 1 3 251.22 248.21 15.00 o 11 1 3 578.25 624.02 21.23 o 13 1 3 125.71 125.61 20.45 o 15 1 3 50.23 51.56 18.48 o 17 1 3 17.94 32.99 17.59 o 19 1 3 3.75 27.56 23.65 o -20 2 3 7.39 37.35 28.98 o -18 2 3 7.88 29.28 23.77 o -16 2 3 14.23 29.33 19.87 o -14 2 3 117.57 126.70 27.45 o -12 2 3 852.07 803.61 37.74 o -10 2 3 482.92 486.45 21.95 o -8 2 3 49.95 28.67 11.33 o -6 2 3 1374.46 1371.85 22.43 o -4 2 3 1253.33 1245.11 30.82 o -2 2 3 1.71 10.71 5.59 o 0 2 3 1137.99 1116.75 26.00 o 2 2 3 246.96 283.37 13.22 o 4 2 3 571.78 538.43 15.29 o 6 2 3 1133.64 1282.87 22.38 o 8 2 3 667.25 688.99 27.00 o 10 2 3 23.46 29.77 12.67 o 12 2 3 10.82 25.65 16.04 o 14 2 3 279.64 271.23 27.76 o 16 2 3 0.56 15.06 18.75 o 18 2 3 80.67 75.14 29.50 o -19 3 3 29.21 30.30 27.93 o -17 3 3 1.15 27.62 24.60 o -15 3 3 1.16 20.40 24.97 o -13 3 3 61.93 66.96 19.24 o -11 3 3 1045.25 1085.51 37.31 o -9 3 3 2.76 13.38 10.47 o -7 3 3 1007.77 1135.72 38.90 o -5 3 3 32.37 33.49 9.40 o -3 3 3 475.65 499.11 14.47 o -1 3 3 0.11 8.42 6.90 o 1 3 3 160.99 130.05 10.81 o 3 3 3 127.48 103.41 11.68 o 5 3 3 790.00 768.56 31.57 o 7 3 3 378.07 339.65 27.10 o 9 3 3 485.59 446.02 36.40 o 11 3 3 118.94 108.95 21.10 o 13 3 3 286.46 241.80 28.06 o 15 3 3 43.71 63.66 24.89 o 17 3 3 74.31 51.17 33.30 o 19 3 3 16.88 50.20 34.85 o -18 4 3 19.24 31.29 29.16 o -16 4 3 3.31 18.58 23.94 o -14 4 3 5.71 10.25 21.19 o -12 4 3 47.72 58.77 21.50 o -10 4 3 245.34 260.44 25.36 o -8 4 3 141.93 170.45 25.58 o -6 4 3 24.52 25.44 13.15 o -4 4 3 46.84 43.98 12.09 o -2 4 3 1057.63 1058.91 46.70 o 0 4 3 69.29 59.42 12.78 o 2 4 3 224.56 218.40 15.02 o 4 4 3 442.99 415.52 21.35 o 6 4 3 24.47 19.00 14.59 o 8 4 3 86.09 69.15 19.06 o 10 4 3 394.79 275.32 35.14 o 12 4 3 11.89 29.95 23.64 o 14 4 3 26.37 34.77 23.33 o 16 4 3 40.98 39.45 25.16 o -15 5 3 0.09 38.24 33.99 o -13 5 3 0.16 20.10 18.92 o -11 5 3 56.80 46.48 24.34 o -9 5 3 109.65 107.99 23.77 o -7 5 3 247.68 255.09 30.45 o -5 5 3 500.02 518.18 25.46 o -3 5 3 165.74 150.65 16.49 o -1 5 3 4.47 17.07 9.05 o 1 5 3 0.01 10.62 10.90 o 3 5 3 74.91 53.85 18.54 o 5 5 3 89.70 76.21 20.61 o 7 5 3 175.11 138.57 23.89 o 9 5 3 82.23 116.51 34.65 o 11 5 3 1.97 19.45 21.82 o 13 5 3 0.18 40.03 30.75 o 15 5 3 0.95 41.07 34.31 o -12 6 3 4.87 28.91 26.24 o -10 6 3 2.98 22.15 24.46 o -8 6 3 45.42 51.40 21.84 o -6 6 3 2.60 35.46 18.69 o -4 6 3 40.72 50.96 16.20 o -2 6 3 159.92 171.40 27.27 o 0 6 3 47.67 53.90 22.31 o 2 6 3 16.33 19.49 18.96 o 4 6 3 25.00 30.19 19.89 o 6 6 3 21.87 28.98 20.83 o 8 6 3 21.24 37.78 30.63 o 10 6 3 6.04 44.14 37.51 o 12 6 3 0.15 41.07 37.58 o -7 7 3 6.96 41.03 30.48 o -5 7 3 39.40 59.76 30.41 o -3 7 3 19.46 61.01 36.15 o -1 7 3 73.91 78.02 31.90 o 1 7 3 6.27 28.23 32.29 o 3 7 3 2.31 29.08 34.86 o 5 7 3 46.74 73.99 33.83 o 7 7 3 30.46 62.06 41.10 o -20 0 4 0.40 28.56 31.64 o -18 0 4 11.86 34.11 25.15 o -16 0 4 115.16 93.30 31.35 o -14 0 4 168.14 134.44 36.28 o -12 0 4 22.29 19.83 16.06 o -10 0 4 625.43 639.19 28.44 o -8 0 4 333.37 325.32 12.93 o -6 0 4 766.64 752.31 14.67 o -4 0 4 1158.42 1232.46 18.82 o -2 0 4 7.97 9.35 6.97 o 0 0 4 18659.39 16541.55 76.90 o 2 0 4 58214.63 55784.22 572.19 o 4 0 4 341.53 324.36 14.10 o 6 0 4 651.02 630.60 21.45 o 8 0 4 1653.58 1714.05 35.64 o 10 0 4 212.12 204.69 20.94 o 12 0 4 270.95 296.32 29.64 o 14 0 4 1403.88 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