#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232451.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_2232451_Fobs loop_ _publ_author_name 'Muto, Toyokazu' 'Sasagawa, Kosuke' 'Okamoto, Akiko' 'Oike, Hideaki' 'Yonezawa, Noriyuki' _publ_section_title ; (3,6-Dimethoxynaphthalen-2-yl)(2,4,6-trimethylphenyl)methanone ; _journal_coeditor_code RZ2647 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3062 _journal_volume 67 _journal_year 2011 _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 111.299 _cell_angle_gamma 90.000 _cell_length_a 15.4205 _cell_length_b 8.2370 _cell_length_c 15.3832 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file rz2647Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Yonezawa-20110526_2_' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.45 _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 1 0 0 31.16 33.70 0.33 o 2 0 0 1148.00 880.93 7.16 o 3 0 0 1827.42 1591.37 11.11 o 4 0 0 336.34 257.34 1.60 o 5 0 0 775.05 753.39 4.40 o 6 0 0 387.37 386.95 2.12 o 7 0 0 171.62 173.90 1.14 o 8 0 0 240.53 217.39 1.46 o 9 0 0 298.31 257.44 1.79 o 10 0 0 609.85 692.45 6.66 o 11 0 0 3.46 5.83 0.66 o 12 0 0 0.82 0.95 0.63 o 13 0 0 1020.43 1069.96 14.39 o 14 0 0 43.55 46.81 1.09 o 15 0 0 213.03 218.68 2.81 o 16 0 0 248.99 254.70 3.25 o 17 0 0 0.12 0.13 0.32 o 1 1 0 2071.86 1894.12 9.81 o 2 1 0 67.56 63.33 0.52 o 3 1 0 1733.67 1439.02 6.69 o 4 1 0 235.21 235.16 1.02 o 5 1 0 8.72 13.56 0.16 o 6 1 0 0.54 1.29 0.10 o 7 1 0 131.25 129.07 0.71 o 8 1 0 114.76 134.30 0.64 o 9 1 0 0.01 0.22 0.10 o 10 1 0 76.16 78.91 0.64 o 11 1 0 406.64 400.54 3.08 o 12 1 0 120.27 123.19 1.19 o 13 1 0 138.48 151.84 1.50 o 14 1 0 29.55 33.25 0.70 o 15 1 0 8.88 9.61 0.44 o 16 1 0 91.48 106.16 1.27 o 17 1 0 5.91 7.31 0.46 o 0 2 0 11001.73 11062.20 124.08 o 1 2 0 3904.14 3791.21 29.44 o 2 2 0 1447.97 1375.05 8.19 o 3 2 0 321.58 319.99 1.84 o 4 2 0 361.49 347.62 1.82 o 5 2 0 218.08 247.14 1.02 o 6 2 0 1368.34 1368.84 8.75 o 7 2 0 676.62 684.69 4.42 o 8 2 0 228.39 251.02 1.33 o 9 2 0 79.80 72.50 0.53 o 10 2 0 1.48 0.89 0.18 o 11 2 0 103.64 100.46 1.05 o 12 2 0 1.35 3.48 0.30 o 13 2 0 36.24 39.79 0.61 o 14 2 0 28.50 34.42 0.67 o 15 2 0 2.59 1.86 0.28 o 16 2 0 39.56 44.49 0.79 o 1 3 0 795.51 844.40 4.89 o 2 3 0 363.63 369.27 2.26 o 3 3 0 58.03 82.59 0.50 o 4 3 0 3470.75 3299.83 23.85 o 5 3 0 39.88 24.99 0.21 o 6 3 0 0.01 0.25 0.11 o 7 3 0 554.11 578.42 3.00 o 8 3 0 17.24 17.31 0.31 o 9 3 0 0.16 1.92 0.33 o 10 3 0 0.03 0.30 0.24 o 11 3 0 224.55 236.66 1.94 o 12 3 0 1.64 2.56 0.35 o 13 3 0 15.35 12.02 0.46 o 14 3 0 17.38 16.74 0.42 o 15 3 0 12.43 10.61 0.42 o 16 3 0 62.17 73.35 0.90 o 0 4 0 3620.79 3713.00 34.66 o 1 4 0 3631.70 3729.21 24.03 o 2 4 0 423.80 411.03 2.84 o 3 4 0 76.20 91.86 0.61 o 4 4 0 774.33 912.99 4.98 o 5 4 0 125.39 122.18 0.99 o 6 4 0 174.66 198.40 1.12 o 7 4 0 8.60 4.36 0.28 o 8 4 0 788.83 736.38 7.38 o 9 4 0 75.44 73.40 1.09 o 10 4 0 4.75 6.44 0.40 o 11 4 0 2.62 2.61 0.29 o 12 4 0 93.33 95.35 0.91 o 13 4 0 10.32 11.72 0.38 o 14 4 0 2.60 2.10 0.26 o 15 4 0 69.10 79.91 0.78 o 1 5 0 236.39 261.07 2.24 o 2 5 0 111.12 120.06 0.85 o 3 5 0 10.03 7.20 0.22 o 4 5 0 280.89 311.95 3.19 o 5 5 0 98.00 107.00 1.03 o 6 5 0 39.14 31.91 0.53 o 7 5 0 107.39 109.35 1.25 o 8 5 0 20.11 16.97 0.44 o 9 5 0 4.75 6.71 0.33 o 10 5 0 157.83 130.95 2.14 o 11 5 0 8.04 8.47 0.33 o 12 5 0 94.75 92.79 0.87 o 13 5 0 0.51 0.28 0.18 o 14 5 0 9.19 11.31 0.33 o 0 6 0 3.10 0.83 0.23 o 1 6 0 10.82 8.63 0.25 o 2 6 0 0.11 0.21 0.18 o 3 6 0 5.48 4.45 0.28 o 4 6 0 386.90 397.33 3.35 o 5 6 0 93.10 83.43 0.95 o 6 6 0 325.60 329.51 3.97 o 7 6 0 221.57 211.37 2.18 o 8 6 0 55.72 51.04 0.64 o 9 6 0 89.43 85.30 1.77 o 10 6 0 14.78 15.12 0.42 o 11 6 0 7.60 7.40 0.35 o 12 6 0 63.99 71.03 1.10 o 13 6 0 6.05 4.02 0.69 o 1 7 0 2.37 1.12 0.37 o 2 7 0 1.88 1.24 0.35 o 3 7 0 232.62 223.79 4.81 o 4 7 0 269.85 262.52 3.04 o 5 7 0 47.60 45.56 0.84 o 6 7 0 64.18 59.61 1.21 o 7 7 0 13.22 10.49 0.53 o 8 7 0 18.44 16.58 0.60 o 9 7 0 37.98 36.03 0.87 o 10 7 0 10.00 10.85 0.53 o 11 7 0 4.51 1.53 0.80 o 12 7 0 3.37 4.51 0.98 o 1 8 0 56.42 69.27 4.87 o 2 8 0 72.62 67.80 3.32 o 3 8 0 19.96 16.42 0.91 o 4 8 0 2.34 2.17 0.34 o 5 8 0 9.22 9.70 0.61 o 6 8 0 32.48 38.09 0.91 o 7 8 0 0.23 0.12 0.37 o 8 8 0 47.34 49.48 1.59 o 9 8 0 10.30 10.17 1.31 o 10 8 0 20.64 27.64 0.72 o 2 9 0 10.77 11.09 0.98 o 3 9 0 13.32 14.72 0.81 o 4 9 0 3.82 2.50 0.49 o 5 9 0 33.41 31.39 1.02 o 6 9 0 47.55 49.07 1.50 o 7 9 0 26.03 26.76 1.06 o -17 1 1 3.63 3.10 0.32 o -16 1 1 153.15 159.66 1.58 o -15 1 1 296.52 309.93 3.02 o -14 1 1 11.65 9.63 0.51 o -13 1 1 1.43 2.16 0.35 o -12 1 1 0.44 0.60 0.23 o -11 1 1 1.44 2.01 0.37 o -10 1 1 0.01 0.43 0.17 o -9 1 1 450.20 479.20 2.23 o -8 1 1 619.24 596.90 2.77 o -7 1 1 637.49 564.08 2.78 o -6 1 1 1144.42 1101.90 7.58 o -5 1 1 222.28 212.49 0.96 o -4 1 1 142.49 163.10 1.20 o -3 1 1 15773.63 15872.63 143.58 o -2 1 1 16067.84 17035.12 196.31 o -1 1 1 140.69 145.59 0.94 o 0 1 1 5763.78 5552.46 61.52 o 1 1 1 102.20 91.51 0.84 o 2 1 1 462.10 432.38 2.62 o 3 1 1 1272.45 1119.15 5.29 o 4 1 1 4.89 7.02 0.19 o 5 1 1 0.00 0.92 0.15 o 6 1 1 1009.43 1014.60 6.82 o 7 1 1 883.05 930.81 4.05 o 8 1 1 61.20 78.06 0.41 o 9 1 1 0.02 2.00 0.16 o 10 1 1 70.83 73.60 0.70 o 11 1 1 16.71 19.79 0.40 o 12 1 1 42.37 41.23 0.71 o 13 1 1 2530.89 2742.61 30.27 o 14 1 1 281.51 295.21 3.07 o 15 1 1 13.73 12.40 0.47 o 16 1 1 0.05 0.04 0.21 o -17 2 1 5.58 6.07 0.73 o -16 2 1 187.89 213.71 1.99 o -15 2 1 120.98 119.40 1.32 o -14 2 1 37.95 33.03 0.57 o -13 2 1 94.57 70.78 0.85 o -12 2 1 636.29 623.29 5.26 o -11 2 1 185.23 154.78 1.37 o -10 2 1 51.40 65.75 0.56 o -9 2 1 1.39 1.37 0.14 o -8 2 1 91.72 99.71 0.66 o -7 2 1 10.01 10.05 0.16 o -6 2 1 11.07 10.76 0.22 o -5 2 1 1301.38 1265.69 6.29 o -4 2 1 3718.33 3580.28 21.00 o -3 2 1 17477.47 17825.80 153.61 o -2 2 1 4386.46 4041.09 25.04 o -1 2 1 2524.76 2585.19 15.02 o 0 2 1 5158.44 4801.81 28.79 o 1 2 1 67.13 64.92 0.59 o 2 2 1 3760.06 3431.32 20.75 o 3 2 1 40.85 38.58 0.33 o 4 2 1 68.87 54.56 0.37 o 5 2 1 175.11 160.25 0.84 o 6 2 1 178.11 197.11 1.21 o 7 2 1 34.52 48.41 0.35 o 8 2 1 100.40 112.99 0.83 o 9 2 1 170.18 196.65 1.18 o 10 2 1 6.75 12.38 0.42 o 11 2 1 189.90 186.20 1.74 o 12 2 1 373.60 379.20 3.19 o 13 2 1 51.26 48.42 0.76 o 14 2 1 14.31 15.76 0.56 o 15 2 1 20.97 17.32 0.62 o 16 2 1 21.75 25.35 0.63 o -16 3 1 173.98 200.18 2.11 o -15 3 1 24.40 25.52 0.55 o -14 3 1 11.47 12.56 0.52 o -13 3 1 0.68 0.62 0.29 o -12 3 1 1.05 1.20 0.34 o -11 3 1 40.53 37.14 0.58 o -10 3 1 26.59 30.87 0.56 o -9 3 1 58.87 53.03 0.65 o -8 3 1 1.71 0.96 0.14 o -7 3 1 0.02 7.12 0.22 o -6 3 1 0.09 0.64 0.12 o -5 3 1 52.60 78.62 0.64 o -4 3 1 3347.64 3360.54 20.52 o -3 3 1 2829.69 2792.55 16.62 o -2 3 1 640.33 694.42 4.79 o -1 3 1 131.37 109.43 0.81 o 0 3 1 1266.64 1200.67 7.85 o 1 3 1 536.32 629.76 3.86 o 2 3 1 1159.12 1187.23 6.49 o 3 3 1 1.54 1.02 0.12 o 4 3 1 1018.79 1109.67 5.95 o 5 3 1 149.18 158.35 0.97 o 6 3 1 17.73 25.27 0.26 o 7 3 1 167.05 147.19 1.24 o 8 3 1 1.30 0.54 0.22 o 9 3 1 8.99 8.37 0.40 o 10 3 1 1.75 1.32 0.30 o 11 3 1 45.60 42.75 0.67 o 12 3 1 309.15 312.91 2.61 o 13 3 1 18.82 21.87 0.56 o 14 3 1 60.49 54.42 0.76 o 15 3 1 56.96 66.41 0.92 o 16 3 1 30.53 31.35 0.61 o -16 4 1 39.83 42.27 0.81 o -15 4 1 0.07 0.33 0.20 o -14 4 1 6.50 6.23 0.32 o -13 4 1 19.91 20.94 0.44 o -12 4 1 5.00 4.69 0.29 o -11 4 1 38.30 32.57 0.57 o -10 4 1 12.86 13.97 0.40 o -9 4 1 127.80 121.58 1.62 o -8 4 1 49.11 55.95 0.65 o -7 4 1 1.36 0.75 0.20 o -6 4 1 7.77 10.07 0.28 o -5 4 1 1153.03 1292.72 7.71 o -4 4 1 512.06 537.74 3.47 o -3 4 1 1.84 2.89 0.17 o -2 4 1 85.70 86.27 0.60 o -1 4 1 211.83 184.49 1.41 o 0 4 1 181.18 211.91 1.61 o 1 4 1 494.30 587.51 4.01 o 2 4 1 385.03 366.17 2.28 o 3 4 1 920.28 972.85 6.13 o 4 4 1 16.89 14.22 0.24 o 5 4 1 32.69 38.50 0.36 o 6 4 1 259.66 245.09 1.52 o 7 4 1 1.94 0.66 0.27 o 8 4 1 29.08 31.31 0.53 o 9 4 1 418.58 421.11 4.52 o 10 4 1 133.69 138.87 1.57 o 11 4 1 18.31 19.99 0.50 o 12 4 1 6.01 6.00 0.36 o 13 4 1 0.13 0.70 0.23 o 14 4 1 0.22 0.29 0.24 o 15 4 1 17.18 19.10 0.58 o -15 5 1 0.33 0.32 0.28 o -14 5 1 16.99 16.58 0.42 o -13 5 1 5.00 5.53 0.29 o -12 5 1 0.08 0.30 0.21 o -11 5 1 53.26 49.32 0.60 o -10 5 1 4.63 1.92 0.26 o -9 5 1 14.62 11.47 0.34 o -8 5 1 113.51 111.01 1.15 o -7 5 1 309.31 294.70 2.43 o -6 5 1 4.68 7.19 0.29 o -5 5 1 17.70 19.98 0.74 o -4 5 1 327.26 339.31 2.28 o -3 5 1 6.67 3.87 0.28 o -2 5 1 121.48 118.20 0.88 o -1 5 1 73.62 58.74 0.57 o 0 5 1 566.26 618.54 5.68 o 1 5 1 1042.90 1081.27 8.44 o 2 5 1 257.58 317.82 2.55 o 3 5 1 29.54 28.28 0.38 o 4 5 1 39.07 32.89 0.40 o 5 5 1 150.55 170.50 1.68 o 6 5 1 91.59 88.48 1.05 o 7 5 1 643.34 597.94 6.28 o 8 5 1 260.10 243.46 2.55 o 9 5 1 278.68 279.65 4.22 o 10 5 1 11.16 9.29 0.42 o 11 5 1 18.01 17.87 0.39 o 12 5 1 63.15 59.44 0.66 o 13 5 1 28.66 29.47 0.45 o 14 5 1 16.11 20.34 0.50 o -14 6 1 0.51 0.06 0.25 o -13 6 1 0.27 0.21 0.21 o -12 6 1 0.44 1.28 0.29 o -11 6 1 33.04 24.80 0.59 o -10 6 1 34.39 31.08 0.71 o -9 6 1 23.06 25.08 0.65 o -8 6 1 137.93 135.80 2.36 o -7 6 1 0.35 1.00 0.36 o -6 6 1 48.54 45.46 0.87 o -5 6 1 473.47 435.35 4.32 o -4 6 1 871.35 849.97 10.76 o -3 6 1 841.65 849.20 16.21 o -2 6 1 181.37 179.23 3.61 o -1 6 1 126.89 114.50 1.67 o 0 6 1 69.03 62.10 1.59 o 1 6 1 394.08 400.84 5.21 o 2 6 1 24.98 25.70 0.47 o 3 6 1 279.89 284.20 2.99 o 4 6 1 3.42 4.51 0.36 o 5 6 1 45.69 46.21 0.73 o 6 6 1 22.80 20.75 0.54 o 7 6 1 10.03 11.06 0.62 o 8 6 1 59.14 66.75 1.13 o 9 6 1 10.35 10.70 0.39 o 10 6 1 16.86 17.72 0.46 o 11 6 1 13.62 12.56 0.37 o 12 6 1 39.37 42.76 0.62 o 13 6 1 0.02 0.15 0.27 o -12 7 1 0.85 0.51 0.30 o -11 7 1 3.91 4.51 0.54 o -10 7 1 1.11 0.39 0.34 o -9 7 1 37.11 33.42 0.81 o -8 7 1 66.67 54.74 1.63 o -7 7 1 26.31 29.05 0.75 o -6 7 1 6.00 5.55 0.55 o -5 7 1 1.32 1.02 0.38 o -4 7 1 81.95 77.35 1.23 o -3 7 1 1.68 2.70 0.78 o -2 7 1 0.11 0.89 0.33 o -1 7 1 4.28 3.53 0.50 o 0 7 1 4.55 5.03 0.42 o 1 7 1 80.86 67.89 3.05 o 2 7 1 26.13 31.22 1.07 o 3 7 1 367.72 352.15 6.99 o 4 7 1 57.54 55.53 0.91 o 5 7 1 109.13 106.55 1.49 o 6 7 1 31.75 30.80 0.69 o 7 7 1 53.30 52.61 1.25 o 8 7 1 4.22 6.12 0.68 o 9 7 1 8.71 8.56 0.64 o 10 7 1 5.64 2.77 0.51 o 11 7 1 2.36 1.41 0.44 o -10 8 1 0.00 0.20 0.44 o -9 8 1 57.25 52.37 1.85 o -8 8 1 69.00 69.91 2.30 o -7 8 1 7.60 6.71 0.43 o -6 8 1 0.98 0.76 0.33 o -5 8 1 7.56 7.42 0.42 o -4 8 1 0.06 0.34 0.36 o -3 8 1 2.32 2.82 0.57 o -2 8 1 0.97 1.28 0.53 o -1 8 1 33.37 34.98 1.76 o 1 8 1 33.42 25.85 1.28 o 2 8 1 60.64 50.79 1.30 o 3 8 1 99.80 83.18 4.25 o 4 8 1 61.86 60.82 1.07 o 5 8 1 6.89 8.37 0.50 o 6 8 1 28.37 28.27 0.88 o 7 8 1 44.39 42.40 1.48 o 8 8 1 1.49 0.50 0.41 o 9 8 1 15.52 19.17 0.68 o -7 9 1 7.16 7.88 4.99 o -6 9 1 2.91 1.23 0.77 o -5 9 1 3.97 2.29 0.75 o -4 9 1 0.02 0.45 0.43 o -3 9 1 13.87 10.14 1.34 o -2 9 1 8.34 5.85 0.55 o 2 9 1 17.52 20.16 0.68 o 3 9 1 0.57 0.54 0.40 o 4 9 1 3.28 4.28 1.18 o 5 9 1 15.34 14.11 0.97 o 6 9 1 57.27 55.25 4.35 o -17 0 2 5.17 2.09 0.72 o -16 0 2 53.90 58.46 1.01 o -15 0 2 55.60 62.31 1.18 o -14 0 2 13.20 13.95 0.68 o -13 0 2 174.00 158.35 2.32 o -12 0 2 287.20 265.06 2.82 o -11 0 2 12.57 13.88 0.51 o -10 0 2 9.85 6.94 0.29 o -9 0 2 65.03 62.49 0.49 o -8 0 2 83.89 103.22 0.80 o -7 0 2 3580.71 3371.71 26.31 o -6 0 2 485.12 430.91 2.35 o -5 0 2 1803.49 1614.98 14.79 o -4 0 2 27.38 24.82 0.49 o -3 0 2 394.85 434.37 3.89 o -2 0 2 5578.34 5522.34 48.29 o -1 0 2 47.48 48.34 0.35 o 0 0 2 18.15 41.23 0.48 o 1 0 2 181.80 203.82 1.12 o 2 0 2 26.56 36.03 0.61 o 3 0 2 1042.06 868.28 7.02 o 4 0 2 587.05 587.47 3.73 o 5 0 2 608.90 569.51 3.22 o 6 0 2 369.38 373.67 2.04 o 7 0 2 177.96 181.57 1.07 o 8 0 2 1268.64 1339.28 9.06 o 9 0 2 143.25 123.14 1.23 o 10 0 2 101.01 104.73 1.73 o 11 0 2 2407.86 2489.83 38.12 o 12 0 2 136.66 136.28 2.11 o 13 0 2 24.97 19.57 0.84 o 14 0 2 5.90 6.02 0.48 o 15 0 2 18.70 19.20 0.60 o 16 0 2 8.10 9.39 0.66 o -17 1 2 35.25 38.07 0.59 o -16 1 2 4.58 6.49 0.40 o -15 1 2 50.58 47.10 0.76 o -14 1 2 1.03 1.12 0.27 o -13 1 2 3.93 3.12 0.34 o -12 1 2 93.21 75.04 0.82 o -11 1 2 221.72 200.30 1.44 o -10 1 2 52.43 38.56 0.54 o -9 1 2 1.11 5.85 0.17 o -8 1 2 407.50 432.72 2.31 o -7 1 2 3754.33 3995.87 23.89 o -6 1 2 10.22 0.72 0.09 o -5 1 2 751.67 784.70 5.73 o -4 1 2 1008.94 948.20 7.42 o -3 1 2 8630.22 8352.20 89.83 o -2 1 2 7636.91 7537.10 85.27 o -1 1 2 3827.70 3451.84 30.07 o 0 1 2 5459.60 5252.66 51.00 o 1 1 2 14429.03 13535.06 149.96 o 2 1 2 38.96 56.40 0.47 o 3 1 2 1768.24 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