#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212624.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_2212624_Fobs loop_ _publ_author_name 'Marciniak, Bernard' _publ_section_title ; Redetermination of 1-acenaphthenol ; _journal_coeditor_code KP2086 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1311 _journal_page_last o1312 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.398 _cell_angle_gamma 90.000 _cell_length_a 12.9585 _cell_length_b 4.9326 _cell_length_c 15.6749 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file kp2086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' acenol1a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.86 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 259.00 229.19 13.18 o 4 0 0 554.03 543.11 6.90 o 8 0 0 10.16 8.28 0.92 o 9 0 0 32.23 30.96 1.38 o 10 0 0 82.35 82.75 1.69 o 11 0 0 213.75 224.97 2.61 o 12 0 0 266.90 279.99 2.91 o 13 0 0 45.15 50.57 1.84 o 1 1 0 339.84 367.19 1.18 o 2 1 0 13890.30 15161.98 150.11 o 3 1 0 19.63 30.87 1.27 o 4 1 0 32.93 34.65 0.43 o 5 1 0 143.06 142.43 1.10 o 6 1 0 0.42 0.77 0.48 o 7 1 0 80.67 77.87 1.07 o 8 1 0 13.90 13.03 1.07 o 9 1 0 91.81 92.26 1.69 o 10 1 0 61.57 60.99 1.53 o 11 1 0 54.98 58.22 1.33 o 12 1 0 1.04 1.56 0.99 o 13 1 0 19.42 17.71 1.18 o 0 2 0 1031.58 1104.35 6.23 o 1 2 0 0.02 0.34 0.23 o 2 2 0 542.41 549.39 3.50 o 3 2 0 60.41 58.39 0.90 o 4 2 0 308.53 315.55 2.04 o 5 2 0 129.01 137.91 1.10 o 6 2 0 1.99 1.00 0.44 o 7 2 0 13.19 12.92 0.64 o 8 2 0 58.34 60.91 1.21 o 9 2 0 41.41 46.18 1.30 o 10 2 0 0.66 0.80 0.88 o 11 2 0 33.24 31.42 1.13 o 12 2 0 1.61 3.07 0.99 o 1 3 0 355.61 343.48 1.51 o 2 3 0 6.79 9.10 0.49 o 3 3 0 0.00 0.19 0.28 o 4 3 0 14.92 12.03 0.40 o 5 3 0 65.55 60.84 1.12 o 6 3 0 89.64 87.84 0.95 o 7 3 0 18.01 21.66 1.99 o 8 3 0 1.88 2.15 1.15 o 9 3 0 4.73 4.05 0.92 o 10 3 0 8.50 11.89 1.76 o 11 3 0 1.04 0.61 0.96 o 0 4 0 319.77 310.91 1.78 o 1 4 0 44.68 43.98 0.91 o 2 4 0 103.25 93.96 0.70 o 3 4 0 80.02 78.66 1.28 o 4 4 0 19.83 20.29 0.52 o 5 4 0 6.93 8.04 0.55 o 6 4 0 1.72 1.09 0.65 o 7 4 0 0.74 0.74 0.67 o 8 4 0 24.75 29.44 1.09 o 9 4 0 3.34 4.01 0.96 o 1 5 0 1.69 1.12 0.65 o 2 5 0 97.06 98.96 1.06 o 3 5 0 11.26 11.27 0.76 o 4 5 0 54.28 52.07 1.00 o 5 5 0 1.16 1.17 0.71 o 6 5 0 0.13 0.15 1.38 o 7 5 0 5.02 5.27 1.03 o -13 1 1 44.03 49.77 3.29 o -12 1 1 0.19 0.61 1.23 o -11 1 1 8.96 9.19 1.23 o -10 1 1 24.97 26.67 1.23 o -9 1 1 6.57 7.96 0.70 o -7 1 1 1.03 1.72 0.38 o -6 1 1 62.39 76.09 2.45 o -5 1 1 242.35 260.96 1.15 o -4 1 1 398.87 419.11 2.88 o -3 1 1 4783.05 4789.54 17.28 o -2 1 1 6400.73 6032.43 14.92 o -1 1 1 2939.53 2984.39 12.17 o 0 1 1 199.36 192.49 1.34 o 1 1 1 951.56 975.25 4.06 o 2 1 1 332.03 318.71 5.52 o 3 1 1 324.65 353.14 2.65 o 4 1 1 110.16 88.20 0.91 o 5 1 1 22.23 18.74 1.76 o 6 1 1 9.36 9.94 1.99 o 7 1 1 8.23 8.10 1.38 o 8 1 1 13.35 12.41 0.88 o 9 1 1 16.05 14.25 0.99 o 10 1 1 159.54 170.43 8.51 o 11 1 1 33.66 34.47 1.09 o 12 1 1 26.95 27.04 1.72 o -13 2 1 2.15 3.09 1.10 o -12 2 1 5.94 6.96 1.02 o -11 2 1 16.29 18.06 1.07 o -10 2 1 16.22 14.13 0.77 o -9 2 1 0.01 0.25 0.79 o -8 2 1 56.31 62.72 0.73 o -7 2 1 6.26 7.33 0.49 o -6 2 1 183.91 201.46 0.95 o -5 2 1 426.17 450.91 6.90 o -4 2 1 3425.03 3554.55 14.69 o -3 2 1 894.01 902.37 8.43 o -2 2 1 1561.83 1560.64 13.71 o -1 2 1 44.07 43.95 0.59 o 0 2 1 503.48 438.68 1.35 o 1 2 1 267.26 259.96 2.88 o 2 2 1 300.37 298.15 1.45 o 3 2 1 0.30 0.88 0.33 o 4 2 1 12.02 15.22 0.44 o 5 2 1 4.77 3.10 0.38 o 6 2 1 6.90 6.63 0.69 o 7 2 1 8.97 8.32 0.85 o 8 2 1 267.96 268.90 2.30 o 9 2 1 2.28 1.55 0.96 o 10 2 1 60.71 62.26 1.46 o 11 2 1 7.54 7.31 0.99 o 12 2 1 0.12 0.00 1.38 o -11 3 1 1.14 2.04 1.15 o -10 3 1 0.02 0.35 0.71 o -9 3 1 1.91 2.10 0.71 o -8 3 1 95.57 96.76 1.80 o -7 3 1 0.42 0.85 0.66 o -6 3 1 298.21 315.63 1.33 o -5 3 1 123.81 120.54 1.26 o -4 3 1 131.47 130.13 1.00 o -3 3 1 193.44 200.25 0.94 o -2 3 1 807.55 800.21 7.08 o -1 3 1 115.71 119.94 1.71 o 0 3 1 45.87 46.43 2.66 o 1 3 1 16.47 17.53 0.49 o 2 3 1 74.27 74.43 0.58 o 3 3 1 74.57 84.12 0.65 o 4 3 1 74.57 74.30 1.11 o 5 3 1 8.07 8.21 0.43 o 6 3 1 71.96 72.07 1.24 o 7 3 1 6.19 6.77 1.46 o 8 3 1 10.04 11.16 0.96 o 9 3 1 0.86 1.23 1.07 o 10 3 1 39.22 39.96 1.29 o 11 3 1 0.26 2.61 1.07 o -10 4 1 10.84 11.25 0.88 o -9 4 1 13.27 13.23 0.82 o -8 4 1 0.81 1.31 0.71 o -7 4 1 2.23 2.45 0.56 o -6 4 1 5.38 4.07 0.57 o -5 4 1 23.51 23.24 0.65 o -4 4 1 2.68 3.56 0.53 o -3 4 1 191.03 178.19 1.07 o -2 4 1 5.17 4.54 0.52 o -1 4 1 11.21 13.52 0.86 o 0 4 1 212.03 213.02 1.67 o 1 4 1 13.25 10.78 0.48 o 2 4 1 0.10 0.97 0.56 o 3 4 1 80.31 79.59 1.76 o 4 4 1 1.25 1.31 0.49 o 5 4 1 12.77 12.50 0.56 o 6 4 1 1.27 1.96 0.85 o 7 4 1 2.93 3.85 0.85 o 8 4 1 37.52 44.80 1.69 o 9 4 1 0.04 1.60 0.96 o -7 5 1 5.15 7.54 0.82 o -6 5 1 8.11 9.35 0.79 o -5 5 1 90.45 81.59 0.99 o -4 5 1 73.86 74.56 0.96 o -3 5 1 5.24 3.86 0.59 o -2 5 1 13.32 13.50 0.65 o -1 5 1 11.71 10.55 0.59 o 0 5 1 1.80 0.87 0.51 o 1 5 1 0.68 1.12 0.81 o 2 5 1 0.31 -0.10 0.67 o 3 5 1 0.28 -0.11 0.67 o 4 5 1 0.98 1.44 0.92 o 5 5 1 9.35 9.63 1.03 o 6 5 1 23.93 31.20 1.30 o -14 0 2 16.86 17.93 1.53 o -13 0 2 14.56 14.87 1.53 o -12 0 2 29.95 31.88 1.53 o -11 0 2 15.86 12.57 1.23 o -9 0 2 67.36 74.17 1.07 o -8 0 2 225.32 217.31 1.53 o -7 0 2 265.68 262.76 2.76 o -6 0 2 54.67 52.73 0.48 o -5 0 2 419.39 463.35 5.90 o -4 0 2 181.57 156.68 2.53 o -3 0 2 2384.14 2354.67 7.76 o 1 0 2 1673.63 1605.13 9.19 o 2 0 2 3735.19 3696.21 16.70 o 3 0 2 87.48 86.43 0.92 o 4 0 2 79.36 75.25 1.07 o 5 0 2 230.12 242.75 1.69 o 6 0 2 386.44 385.11 2.30 o 7 0 2 0.68 2.91 0.92 o 8 0 2 80.07 73.25 1.53 o 9 0 2 40.82 40.61 1.53 o 10 0 2 117.08 111.87 1.99 o 11 0 2 360.18 345.88 3.06 o 12 0 2 100.71 111.41 2.30 o -13 1 2 15.87 14.10 1.38 o -12 1 2 6.72 5.52 1.23 o -10 1 2 56.53 54.73 3.06 o -9 1 2 0.30 0.55 0.44 o -8 1 2 34.22 35.80 0.93 o -7 1 2 25.09 26.83 0.83 o -6 1 2 48.62 42.89 1.61 o -5 1 2 4487.99 4590.24 17.50 o -4 1 2 2.88 5.35 0.48 o -3 1 2 3285.51 3343.82 24.91 o -2 1 2 3779.24 3832.79 11.23 o -1 1 2 831.98 814.41 4.27 o 0 1 2 305.61 304.40 1.68 o 1 1 2 91.49 79.88 1.45 o 2 1 2 105.89 110.26 2.68 o 3 1 2 470.20 479.45 3.34 o 4 1 2 925.32 925.55 5.49 o 5 1 2 44.49 43.75 0.52 o 6 1 2 276.23 260.03 1.92 o 7 1 2 150.53 148.70 3.52 o 8 1 2 37.13 40.08 1.38 o 9 1 2 389.72 375.64 2.16 o 10 1 2 22.31 24.86 1.38 o 11 1 2 41.37 43.84 1.70 o 12 1 2 33.29 29.99 1.53 o -13 2 2 0.02 2.45 1.84 o -12 2 2 0.01 0.31 0.99 o -11 2 2 27.33 26.66 0.87 o -10 2 2 11.01 11.03 0.98 o -9 2 2 8.67 9.37 0.52 o -8 2 2 5.03 4.85 0.49 o -7 2 2 688.55 700.04 2.90 o -6 2 2 1.64 3.08 0.42 o -5 2 2 841.76 848.43 11.24 o -4 2 2 312.98 324.86 5.04 o -3 2 2 259.05 268.14 2.94 o -2 2 2 298.66 302.23 1.68 o -1 2 2 1.50 0.64 0.26 o 0 2 2 491.38 494.98 1.28 o 1 2 2 158.25 173.92 1.88 o 2 2 2 42.85 55.80 1.57 o 3 2 2 4.90 2.95 0.39 o 4 2 2 45.99 40.92 1.15 o 5 2 2 121.80 120.25 0.88 o 6 2 2 153.77 147.46 1.35 o 7 2 2 122.16 121.77 3.45 o 8 2 2 50.14 48.69 1.10 o 9 2 2 34.96 38.56 1.15 o 10 2 2 1.08 0.60 0.99 o 11 2 2 26.10 27.14 1.21 o -12 3 2 0.28 0.38 0.77 o -11 3 2 5.90 5.75 0.77 o -10 3 2 1.65 1.83 0.73 o -9 3 2 49.14 50.99 0.80 o -8 3 2 39.84 37.86 2.12 o -7 3 2 585.35 580.69 1.84 o -6 3 2 79.50 81.43 1.77 o -5 3 2 16.36 17.64 0.51 o -4 3 2 116.14 99.99 1.48 o -3 3 2 170.44 179.54 0.82 o -2 3 2 10.89 15.25 0.39 o -1 3 2 314.40 294.22 2.33 o 0 3 2 12.48 10.15 0.36 o 1 3 2 0.96 1.54 0.33 o 2 3 2 60.05 65.17 0.58 o 3 3 2 19.76 19.83 0.40 o 4 3 2 36.52 30.54 0.80 o 5 3 2 42.39 44.23 0.70 o 6 3 2 0.67 0.86 0.77 o 7 3 2 82.01 85.82 1.53 o 8 3 2 0.73 0.72 1.00 o 9 3 2 11.04 10.32 1.38 o 10 3 2 12.12 14.14 1.10 o -10 4 2 13.47 11.98 0.88 o -9 4 2 90.55 89.24 1.03 o -8 4 2 30.78 32.23 0.76 o -7 4 2 0.11 0.18 0.70 o -6 4 2 57.81 51.96 0.78 o -5 4 2 25.55 24.14 0.75 o -4 4 2 16.66 15.65 0.57 o -3 4 2 30.94 28.80 0.70 o -2 4 2 126.61 116.90 1.45 o -1 4 2 16.01 15.22 0.53 o 0 4 2 0.09 0.59 0.45 o 1 4 2 16.91 17.66 0.47 o 2 4 2 2.74 2.71 0.43 o 3 4 2 10.33 11.31 0.55 o 4 4 2 0.31 0.70 0.67 o 5 4 2 34.50 35.57 0.83 o 6 4 2 7.12 4.35 0.92 o 7 4 2 1.20 0.92 1.07 o 8 4 2 0.14 1.82 0.92 o -7 5 2 7.65 6.72 0.72 o -6 5 2 12.17 11.03 0.68 o -5 5 2 4.93 4.70 0.61 o -4 5 2 118.69 116.89 1.22 o -3 5 2 9.09 10.51 0.73 o -2 5 2 18.22 17.93 0.65 o -1 5 2 3.24 2.70 0.51 o 0 5 2 11.86 12.06 0.59 o 1 5 2 0.37 0.27 0.61 o 2 5 2 1.06 1.03 0.70 o 3 5 2 4.90 4.91 0.72 o 4 5 2 0.00 -0.15 0.92 o 5 5 2 1.10 1.82 0.96 o 6 5 2 10.19 9.68 1.08 o -14 1 3 0.27 0.15 1.23 o -12 1 3 39.65 39.69 0.98 o -11 1 3 0.61 0.34 0.70 o -10 1 3 24.86 24.44 1.03 o -9 1 3 13.63 14.16 0.34 o -8 1 3 294.26 304.34 2.73 o -7 1 3 497.46 504.89 3.16 o -6 1 3 44.45 54.78 3.71 o -5 1 3 386.66 415.12 3.50 o -4 1 3 429.08 504.00 3.86 o -3 1 3 14.42 21.52 0.86 o -2 1 3 9.48 6.89 0.29 o -1 1 3 708.99 695.60 6.25 o 0 1 3 903.15 866.39 5.09 o 1 1 3 84.45 87.54 2.25 o 2 1 3 103.88 103.42 2.60 o 3 1 3 186.60 188.84 1.15 o 4 1 3 5.19 4.43 0.37 o 5 1 3 114.68 130.69 1.74 o 6 1 3 1.35 1.24 0.39 o 7 1 3 58.49 58.40 4.83 o 8 1 3 126.03 110.77 3.06 o 9 1 3 0.41 1.46 1.30 o 10 1 3 37.93 34.46 1.22 o 11 1 3 4.63 4.88 1.45 o -13 2 3 3.70 3.03 0.78 o -12 2 3 11.05 11.39 0.77 o -11 2 3 9.30 9.10 0.62 o -10 2 3 120.76 119.28 0.96 o -9 2 3 6.14 7.88 0.52 o -8 2 3 33.55 32.03 0.88 o -7 2 3 42.20 44.27 1.81 o -6 2 3 1865.17 1957.52 11.51 o -5 2 3 221.17 226.78 5.57 o -4 2 3 1056.67 1119.36 6.84 o -3 2 3 179.72 187.20 0.87 o -2 2 3 4.34 5.49 0.27 o -1 2 3 62.88 58.91 0.68 o 0 2 3 66.47 57.87 0.41 o 1 2 3 535.84 558.15 3.74 o 2 2 3 109.80 105.99 0.75 o 3 2 3 0.33 1.25 0.28 o 4 2 3 20.26 19.70 0.53 o 5 2 3 275.49 270.88 1.24 o 6 2 3 184.83 175.25 0.87 o 7 2 3 233.77 230.16 1.77 o 8 2 3 271.39 268.02 1.99 o 9 2 3 57.22 53.62 2.15 o 10 2 3 2.30 2.90 0.99 o 11 2 3 6.02 7.92 0.91 o -12 3 3 7.53 6.45 0.82 o -11 3 3 0.78 1.31 0.59 o -10 3 3 19.77 18.02 0.65 o -9 3 3 0.46 1.41 0.54 o -8 3 3 636.60 615.37 5.08 o -7 3 3 91.78 96.54 1.88 o -6 3 3 189.83 200.24 1.24 o -5 3 3 5.88 7.34 0.51 o -4 3 3 2.84 4.02 0.71 o -3 3 3 14.15 14.66 0.43 o -2 3 3 84.44 85.65 0.63 o -1 3 3 86.95 96.76 1.17 o 0 3 3 16.01 17.76 0.61 o 1 3 3 32.97 29.94 0.50 o 2 3 3 105.80 101.71 1.55 o 3 3 3 298.60 301.21 1.07 o 4 3 3 35.64 33.19 0.91 o 5 3 3 89.97 86.70 1.27 o 6 3 3 164.43 166.14 3.60 o 7 3 3 8.34 6.49 0.85 o 8 3 3 6.99 7.59 2.07 o 9 3 3 10.60 10.27 0.99 o 10 3 3 25.65 23.77 1.21 o -10 4 3 77.09 71.57 1.92 o -9 4 3 200.03 191.03 2.17 o -8 4 3 16.27 12.87 0.64 o -7 4 3 35.25 30.46 0.68 o -6 4 3 6.25 5.02 0.70 o -5 4 3 25.95 24.20 0.71 o -4 4 3 0.22 0.24 0.45 o -3 4 3 30.54 27.01 1.26 o -2 4 3 31.55 28.85 0.88 o -1 4 3 53.79 54.95 1.20 o 0 4 3 26.13 27.39 0.60 o 1 4 3 101.52 105.78 0.84 o 2 4 3 1.46 1.61 0.48 o 3 4 3 168.85 170.77 1.28 o 4 4 3 0.24 1.76 0.57 o 5 4 3 41.81 43.66 1.18 o 6 4 3 0.09 1.28 0.92 o 7 4 3 28.08 29.53 1.24 o 8 4 3 23.55 25.47 1.18 o -7 5 3 17.20 16.66 0.74 o -6 5 3 2.61 4.99 0.65 o -5 5 3 12.09 14.14 0.68 o -4 5 3 75.96 72.84 1.24 o -3 5 3 45.79 49.06 0.82 o -2 5 3 7.64 6.82 0.57 o -1 5 3 7.43 6.17 0.57 o 0 5 3 45.16 44.56 1.04 o 1 5 3 39.68 43.02 0.76 o 2 5 3 0.38 0.38 0.98 o 3 5 3 1.99 0.94 0.72 o 4 5 3 10.21 7.68 1.03 o 5 5 3 0.25 -0.15 1.53 o -14 0 4 36.40 36.63 1.69 o -13 0 4 1.95 1.63 1.07 o -12 0 4 53.16 53.33 1.23 o -11 0 4 74.25 74.17 1.23 o -10 0 4 1085.30 1082.46 9.17 o -9 0 4 260.41 256.18 1.61 o -8 0 4 722.22 700.97 8.89 o -7 0 4 1.77 1.57 0.37 o -6 0 4 5.91 4.25 0.37 o -5 0 4 951.15 1006.55 6.94 o -4 0 4 417.19 405.11 6.59 o -3 0 4 370.51 334.24 1.53 o -1 0 4 3511.28 3500.38 38.24 o 0 0 4 172.08 155.50 2.22 o 1 0 4 376.00 378.24 3.95 o 2 0 4 270.17 304.98 2.15 o 3 0 4 862.60 886.76 9.73 o 4 0 4 1213.42 1198.41 13.79 o 5 0 4 9.91 11.80 0.92 o 6 0 4 177.39 172.40 1.84 o 7 0 4 1.44 2.76 0.92 o 8 0 4 0.40 1.38 0.92 o 9 0 4 2.31 1.69 1.07 o 10 0 4 143.52 160.09 2.38 o 11 0 4 18.97 20.46 1.76 o -14 1 4 12.25 9.99 0.85 o -13 1 4 36.79 37.14 1.03 o -12 1 4 106.83 100.67 1.38 o -11 1 4 28.04 26.74 0.61 o -10 1 4 157.67 145.97 2.74 o -9 1 4 75.01 70.60 0.54 o -8 1 4 279.68 302.18 0.95 o -7 1 4 183.97 190.93 2.16 o -6 1 4 1.93 1.51 0.46 o -5 1 4 119.77 131.73 0.98 o -4 1 4 38.66 50.32 1.76 o -3 1 4 275.83 244.10 2.96 o -2 1 4 8.87 9.90 0.55 o -1 1 4 0.22 0.29 0.30 o 0 1 4 50.82 54.43 1.23 o 1 1 4 958.79 921.46 7.14 o 2 1 4 4.23 7.62 0.69 o 3 1 4 128.53 121.11 1.06 o 4 1 4 38.24 35.77 0.71 o 5 1 4 3.26 3.69 0.44 o 6 1 4 302.52 289.99 1.48 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