#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/21/2232129.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_2232129_Fobs loop_ _publ_author_name 'Muto, Toyokazu' 'Sasagawa, Kosuke' 'Okamoto, Akiko' 'Oike, Hideaki' 'Yonezawa, Noriyuki' _publ_section_title ; (2,7-Dimethoxynaphthalen-1-yl)(2,4,6-trimethylphenyl)methanone ; _journal_coeditor_code ZK2031 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2813 _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 111.340 _cell_angle_gamma 90.000 _cell_length_a 10.5238 _cell_length_b 12.2289 _cell_length_c 15.0504 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file zk2031Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Yonezawa-20110525_1_' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.46 _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 1.46 0.40 0.10 o 2 0 0 1.17 1.10 0.35 o 3 0 0 2713.27 2546.10 15.67 o 4 0 0 3645.31 3528.77 24.58 o 5 0 0 2039.24 2173.54 19.48 o 6 0 0 179.33 194.22 2.28 o 7 0 0 69.60 72.12 1.22 o 8 0 0 77.61 75.27 1.40 o 9 0 0 52.18 43.28 1.29 o 10 0 0 32.33 30.61 1.03 o 11 0 0 26.30 25.81 1.26 o 1 1 0 7100.62 6962.74 40.11 o 2 1 0 89.26 69.97 0.55 o 3 1 0 410.31 411.62 1.98 o 4 1 0 81.25 80.97 0.47 o 5 1 0 280.39 307.28 1.48 o 6 1 0 5.15 10.46 0.34 o 7 1 0 112.07 114.52 1.94 o 8 1 0 12.14 10.65 0.58 o 9 1 0 89.79 88.94 1.30 o 10 1 0 27.59 24.88 0.70 o 11 1 0 9.12 13.36 2.63 o 0 2 0 4301.04 3974.15 24.09 o 1 2 0 175.42 168.67 0.89 o 2 2 0 264.50 234.96 1.10 o 3 2 0 62.17 56.91 0.34 o 4 2 0 1266.50 1298.86 5.86 o 5 2 0 364.33 392.46 1.82 o 6 2 0 216.20 224.17 1.25 o 7 2 0 16.58 14.59 0.54 o 8 2 0 38.40 39.37 0.77 o 9 2 0 1.68 1.49 0.38 o 10 2 0 3.83 6.32 0.41 o 11 2 0 38.67 37.90 0.99 o 1 3 0 8705.26 8414.84 45.16 o 2 3 0 4840.41 4596.31 22.70 o 3 3 0 1527.37 1566.46 8.02 o 4 3 0 33.12 35.43 0.30 o 5 3 0 249.05 284.87 1.38 o 6 3 0 8.60 6.92 0.32 o 7 3 0 243.23 225.13 1.83 o 8 3 0 189.60 192.10 1.71 o 9 3 0 18.47 14.43 0.53 o 10 3 0 60.51 60.06 0.79 o 11 3 0 10.25 12.97 0.57 o 0 4 0 8502.29 8176.51 58.27 o 1 4 0 674.18 705.12 2.64 o 2 4 0 100.64 83.89 0.46 o 3 4 0 84.56 117.28 0.70 o 4 4 0 2408.73 2575.91 12.58 o 5 4 0 24.98 22.81 0.37 o 6 4 0 197.67 202.99 1.50 o 7 4 0 335.59 322.99 2.37 o 8 4 0 665.06 643.10 4.94 o 9 4 0 22.50 25.58 0.69 o 10 4 0 2.17 3.39 0.49 o 11 4 0 4.64 2.48 0.48 o 1 5 0 2465.50 2404.88 10.18 o 2 5 0 42.96 69.27 0.45 o 3 5 0 3685.90 3655.34 18.44 o 4 5 0 230.60 249.28 1.14 o 5 5 0 339.45 345.57 1.65 o 6 5 0 4.67 5.39 0.38 o 7 5 0 19.02 22.80 0.64 o 8 5 0 9.62 9.75 0.61 o 9 5 0 99.89 95.80 1.24 o 10 5 0 0.03 0.37 0.38 o 11 5 0 5.07 2.24 0.50 o 0 6 0 55.16 86.08 0.79 o 1 6 0 98.08 101.63 0.56 o 2 6 0 4.82 7.38 0.18 o 3 6 0 1171.77 1369.74 7.20 o 4 6 0 7.89 9.04 0.25 o 5 6 0 20.58 19.84 0.40 o 6 6 0 172.03 162.80 1.53 o 7 6 0 284.02 312.69 2.59 o 8 6 0 537.49 528.18 3.96 o 9 6 0 7.28 6.98 0.72 o 10 6 0 0.65 0.46 0.34 o 1 7 0 155.06 129.38 0.60 o 2 7 0 6.17 10.79 0.23 o 3 7 0 1.45 3.27 0.18 o 4 7 0 1.37 0.14 0.15 o 5 7 0 61.60 57.97 0.86 o 6 7 0 60.15 64.30 1.02 o 7 7 0 126.96 109.34 1.23 o 8 7 0 0.27 0.35 0.29 o 9 7 0 81.73 87.04 1.35 o 10 7 0 0.25 -0.01 0.27 o 0 8 0 127.14 114.94 1.51 o 1 8 0 348.01 321.83 2.18 o 2 8 0 3.63 7.85 0.37 o 3 8 0 32.67 27.71 0.54 o 4 8 0 136.82 140.73 1.26 o 5 8 0 16.65 16.84 0.79 o 6 8 0 9.76 10.53 0.60 o 7 8 0 1.25 1.58 0.48 o 8 8 0 64.97 75.51 1.14 o 9 8 0 2.58 0.63 0.52 o 1 9 0 118.48 120.71 1.40 o 2 9 0 2.64 2.20 0.40 o 3 9 0 128.84 131.72 1.33 o 4 9 0 22.78 22.41 0.53 o 5 9 0 0.85 2.38 0.46 o 6 9 0 31.39 27.92 0.77 o 7 9 0 9.02 7.17 0.56 o 8 9 0 0.58 0.75 0.35 o 9 9 0 7.24 9.11 0.81 o 0 10 0 2153.62 2143.73 25.31 o 1 10 0 662.76 656.12 5.67 o 2 10 0 47.85 46.94 0.84 o 3 10 0 3.54 3.96 0.47 o 4 10 0 56.91 40.37 0.71 o 5 10 0 319.78 277.87 2.32 o 6 10 0 6.32 7.11 0.49 o 7 10 0 2.17 4.74 0.50 o 8 10 0 2.52 2.21 0.47 o 1 11 0 2.36 3.31 0.52 o 2 11 0 18.61 17.02 0.69 o 3 11 0 0.10 0.42 0.41 o 4 11 0 36.70 38.88 0.73 o 5 11 0 5.07 3.75 0.44 o 6 11 0 0.34 0.54 0.29 o 7 11 0 2.45 0.82 0.30 o 0 12 0 28.46 32.31 1.42 o 1 12 0 0.43 0.53 0.39 o 2 12 0 9.10 11.13 0.60 o 3 12 0 4.90 5.48 0.48 o 4 12 0 45.64 49.29 1.01 o 5 12 0 62.08 58.45 1.14 o 6 12 0 0.45 0.51 0.29 o 1 13 0 0.06 0.42 0.48 o 2 13 0 11.48 11.68 0.60 o 3 13 0 39.27 46.43 0.75 o 4 13 0 14.53 10.65 0.96 o 5 13 0 4.00 1.68 0.46 o 0 14 0 19.96 18.09 0.97 o 1 14 0 5.09 3.55 0.54 o 2 14 0 15.39 17.60 0.60 o 3 14 0 10.13 10.97 0.52 o -12 1 1 2.86 1.65 0.94 o -11 1 1 45.92 46.45 0.81 o -10 1 1 18.20 23.25 1.14 o -9 1 1 131.46 133.45 1.47 o -8 1 1 0.26 0.26 0.38 o -7 1 1 25.82 26.78 0.49 o -6 1 1 321.10 286.17 1.33 o -5 1 1 445.68 436.57 1.92 o -4 1 1 227.61 206.50 1.26 o -3 1 1 1714.65 1566.72 6.18 o -2 1 1 399.01 342.48 1.83 o -1 1 1 512.48 453.95 1.45 o 0 1 1 132.71 102.58 0.36 o 1 1 1 4573.26 4386.33 20.37 o 2 1 1 33.59 25.68 0.46 o 3 1 1 132.77 123.80 0.83 o 4 1 1 566.56 592.14 3.16 o 5 1 1 123.88 157.18 0.91 o 6 1 1 111.67 130.28 0.92 o 7 1 1 58.14 59.30 0.86 o 8 1 1 22.68 22.27 0.60 o 9 1 1 29.19 25.57 0.59 o 10 1 1 95.78 100.17 1.61 o 11 1 1 35.90 38.87 1.95 o -11 2 1 13.37 12.64 0.45 o -10 2 1 108.47 98.15 1.11 o -9 2 1 47.00 41.21 0.84 o -8 2 1 12.56 10.43 0.58 o -7 2 1 10.60 12.74 0.56 o -6 2 1 538.22 595.80 3.61 o -5 2 1 3347.04 3408.92 18.32 o -4 2 1 278.57 270.57 1.92 o -3 2 1 1918.34 1873.96 7.63 o -2 2 1 33968.43 34801.21 299.19 o -1 2 1 17055.86 17425.80 111.17 o 0 2 1 1203.29 1081.41 3.77 o 1 2 1 1633.16 1539.96 6.38 o 2 2 1 2480.30 2301.74 10.22 o 3 2 1 490.32 465.79 1.80 o 4 2 1 295.60 316.97 1.38 o 5 2 1 6.27 10.78 0.27 o 6 2 1 23.86 23.91 0.48 o 7 2 1 98.96 90.91 0.99 o 8 2 1 214.26 206.99 1.76 o 9 2 1 0.28 0.85 0.37 o 10 2 1 26.52 27.94 0.68 o 11 2 1 20.68 22.60 0.81 o -11 3 1 4.62 2.03 0.49 o -10 3 1 70.55 67.16 0.92 o -9 3 1 50.13 46.04 0.79 o -8 3 1 0.00 0.14 0.35 o -7 3 1 48.65 46.64 0.69 o -6 3 1 70.75 71.35 0.64 o -5 3 1 21.16 30.18 0.29 o -4 3 1 1525.12 1639.15 7.75 o -3 3 1 4156.39 3967.23 18.73 o -2 3 1 11121.14 10892.84 60.93 o -1 3 1 127.58 131.86 0.74 o 0 3 1 127.13 112.43 0.71 o 1 3 1 3304.05 2960.30 12.85 o 2 3 1 166.86 165.64 0.94 o 3 3 1 4.36 11.49 0.33 o 4 3 1 0.09 0.38 0.11 o 5 3 1 38.68 55.23 0.56 o 6 3 1 2.32 2.67 0.33 o 7 3 1 26.33 24.22 0.78 o 8 3 1 103.02 100.41 1.16 o 9 3 1 1.59 2.41 0.48 o 10 3 1 1.09 1.09 0.46 o 11 3 1 104.79 121.35 1.57 o -11 4 1 1.74 0.67 0.28 o -10 4 1 49.81 46.83 0.82 o -9 4 1 101.43 96.87 1.18 o -8 4 1 191.82 193.27 1.73 o -7 4 1 336.50 332.90 2.38 o -6 4 1 46.44 37.91 0.52 o -5 4 1 14.14 10.50 0.29 o -4 4 1 296.37 311.63 1.81 o -3 4 1 928.13 986.68 4.55 o -2 4 1 172.89 173.14 0.74 o -1 4 1 79.57 43.96 0.30 o 0 4 1 919.63 904.83 4.16 o 1 4 1 588.75 593.59 2.12 o 2 4 1 4607.19 4547.58 22.81 o 3 4 1 72.35 85.93 0.58 o 4 4 1 28.13 27.44 0.29 o 5 4 1 2.17 2.16 0.24 o 6 4 1 60.04 58.76 0.70 o 7 4 1 129.90 143.44 1.69 o 8 4 1 0.08 0.28 0.34 o 9 4 1 4.29 4.71 0.53 o 10 4 1 1.17 1.49 0.55 o 11 4 1 3.34 2.06 0.46 o -11 5 1 16.46 18.24 0.68 o -10 5 1 0.40 0.44 0.32 o -9 5 1 0.99 0.12 0.37 o -8 5 1 1.37 0.67 0.32 o -7 5 1 55.82 53.73 0.83 o -6 5 1 73.03 79.56 0.85 o -5 5 1 60.88 56.00 0.48 o -4 5 1 295.47 347.98 2.05 o -3 5 1 1625.53 1680.49 7.21 o -2 5 1 1017.71 1037.16 4.73 o -1 5 1 10.91 20.26 0.24 o 0 5 1 252.53 199.73 0.77 o 1 5 1 556.73 602.50 2.30 o 2 5 1 22.82 29.43 0.31 o 3 5 1 191.53 235.00 1.08 o 4 5 1 59.54 53.35 0.40 o 5 5 1 38.48 33.68 0.46 o 6 5 1 56.66 53.40 0.79 o 7 5 1 203.15 205.02 2.01 o 8 5 1 99.97 94.45 1.33 o 9 5 1 9.01 7.92 0.66 o 10 5 1 10.81 10.59 1.11 o -11 6 1 1.65 1.48 0.51 o -10 6 1 57.33 65.76 1.52 o -9 6 1 17.85 14.33 0.66 o -8 6 1 143.83 134.17 1.38 o -7 6 1 224.26 224.08 1.82 o -6 6 1 685.63 676.79 4.40 o -5 6 1 50.41 54.64 0.51 o -4 6 1 1207.74 1252.23 6.66 o -3 6 1 4.42 1.54 0.16 o -2 6 1 794.71 848.57 4.32 o -1 6 1 208.10 234.21 1.21 o 0 6 1 571.13 528.49 2.48 o 1 6 1 127.69 127.78 0.63 o 2 6 1 326.93 326.95 1.55 o 3 6 1 113.23 140.20 0.77 o 4 6 1 6.02 8.28 0.23 o 5 6 1 119.37 120.97 1.08 o 6 6 1 60.17 58.49 0.88 o 7 6 1 96.53 87.35 1.09 o 8 6 1 37.91 39.62 0.91 o 9 6 1 22.88 21.95 0.70 o 10 6 1 3.93 2.70 0.45 o -10 7 1 0.02 0.08 0.25 o -9 7 1 5.33 7.96 0.45 o -8 7 1 82.26 74.96 1.13 o -7 7 1 28.75 23.74 0.72 o -6 7 1 28.08 24.62 0.66 o -5 7 1 42.79 46.21 0.64 o -4 7 1 237.55 246.76 1.62 o -3 7 1 160.65 142.76 1.12 o -2 7 1 761.88 777.66 4.50 o -1 7 1 160.01 147.31 0.77 o 0 7 1 87.89 91.03 0.57 o 1 7 1 1952.01 2027.66 12.27 o 2 7 1 16.42 13.02 0.29 o 3 7 1 77.26 74.32 0.59 o 4 7 1 0.00 0.67 0.18 o 5 7 1 0.38 0.27 0.27 o 6 7 1 28.92 33.08 0.68 o 7 7 1 7.71 12.34 0.48 o 8 7 1 144.53 133.54 1.44 o 9 7 1 1.57 0.80 0.32 o 10 7 1 0.15 0.08 0.50 o -10 8 1 3.46 1.78 0.46 o -9 8 1 13.75 17.13 0.61 o -8 8 1 9.87 9.24 0.55 o -7 8 1 183.65 171.24 1.70 o -6 8 1 20.52 18.30 0.62 o -5 8 1 30.74 22.69 0.53 o -4 8 1 10.67 7.87 0.36 o -3 8 1 37.06 43.81 0.46 o -2 8 1 0.06 0.79 0.21 o -1 8 1 126.72 148.89 1.10 o 0 8 1 0.25 0.41 0.15 o 1 8 1 944.84 969.82 6.10 o 2 8 1 6.90 7.29 0.28 o 3 8 1 5.17 9.71 0.40 o 4 8 1 0.62 1.61 0.40 o 5 8 1 38.77 35.35 0.78 o 6 8 1 58.18 49.50 1.00 o 7 8 1 218.01 221.36 2.33 o 8 8 1 84.25 90.16 1.48 o 9 8 1 12.32 11.55 1.05 o -9 9 1 7.62 8.11 0.76 o -8 9 1 9.05 9.75 0.61 o -7 9 1 51.30 44.57 0.98 o -6 9 1 9.55 8.50 0.57 o -5 9 1 0.45 0.14 0.29 o -4 9 1 11.21 9.81 0.47 o -3 9 1 166.21 160.80 1.61 o -2 9 1 158.72 159.34 1.62 o -1 9 1 158.81 136.79 1.34 o 0 9 1 95.39 85.67 0.91 o 1 9 1 462.24 470.83 3.38 o 2 9 1 113.02 97.05 1.14 o 3 9 1 0.35 0.44 0.30 o 4 9 1 74.20 64.19 0.91 o 5 9 1 23.31 21.49 0.68 o 6 9 1 238.87 218.74 2.18 o 7 9 1 6.50 7.90 0.66 o 8 9 1 1.63 1.07 0.44 o 9 9 1 1.91 1.83 0.63 o -8 10 1 3.06 2.18 0.40 o -7 10 1 2.28 2.56 0.53 o -6 10 1 162.37 162.62 1.69 o -5 10 1 3.21 2.24 0.42 o -4 10 1 8.21 10.59 0.49 o -3 10 1 2.79 4.76 0.55 o -2 10 1 174.52 166.70 1.70 o -1 10 1 255.85 263.69 2.41 o 0 10 1 28.45 29.08 0.69 o 1 10 1 9.78 9.87 0.57 o 2 10 1 96.90 93.25 1.13 o 3 10 1 11.21 11.10 0.97 o 4 10 1 12.42 13.52 0.65 o 5 10 1 22.74 20.91 0.63 o 6 10 1 2.38 3.05 0.51 o 7 10 1 2.90 1.28 0.53 o 8 10 1 3.30 2.18 0.63 o -8 11 1 0.13 0.17 0.45 o -7 11 1 1.57 1.64 0.33 o -6 11 1 23.54 21.34 0.58 o -5 11 1 48.95 50.57 0.89 o -4 11 1 19.97 19.97 0.62 o -3 11 1 5.67 6.27 0.58 o -2 11 1 5.16 4.38 0.54 o -1 11 1 54.97 55.75 1.00 o 0 11 1 89.02 91.80 1.24 o 1 11 1 1.09 1.81 0.51 o 2 11 1 3.81 2.85 0.45 o 3 11 1 17.45 15.17 0.54 o 4 11 1 1.04 1.26 0.43 o 5 11 1 71.64 62.37 0.98 o 6 11 1 0.10 -0.07 0.28 o 7 11 1 7.89 6.56 0.56 o -7 12 1 13.74 14.60 0.84 o -6 12 1 20.29 19.66 0.78 o -5 12 1 24.48 20.07 0.59 o -4 12 1 2.36 0.97 0.33 o -3 12 1 18.60 18.07 0.72 o -2 12 1 49.51 42.49 0.89 o -1 12 1 54.62 52.42 0.90 o 0 12 1 85.56 82.52 1.44 o 1 12 1 81.90 84.89 1.15 o 2 12 1 9.15 7.62 0.58 o 3 12 1 53.70 51.37 0.86 o 4 12 1 15.08 14.07 0.54 o 5 12 1 38.81 41.85 0.82 o 6 12 1 10.44 11.42 0.73 o -5 13 1 21.40 24.72 0.80 o -4 13 1 5.63 5.69 0.68 o -3 13 1 0.08 0.50 0.34 o -2 13 1 8.10 12.04 0.56 o -1 13 1 7.91 8.86 0.63 o 0 13 1 11.88 12.38 0.71 o 1 13 1 5.03 6.35 0.47 o 2 13 1 9.66 11.26 0.55 o 3 13 1 2.69 1.27 0.35 o 4 13 1 2.06 1.31 0.40 o 5 13 1 0.27 0.13 0.47 o -3 14 1 23.65 25.01 0.96 o -2 14 1 1.13 0.89 0.40 o -1 14 1 9.06 10.86 0.70 o 0 14 1 27.54 28.59 0.80 o 1 14 1 58.48 63.59 1.06 o 2 14 1 17.38 22.53 0.61 o 3 14 1 7.47 11.26 0.55 o -12 0 2 10.55 11.59 7.00 o -11 0 2 8.30 6.87 0.87 o -10 0 2 71.62 64.80 1.64 o -9 0 2 8.50 7.00 0.65 o -8 0 2 220.95 236.39 3.21 o -7 0 2 1469.69 1536.14 13.93 o -6 0 2 1920.00 2106.98 13.80 o -5 0 2 1148.69 1189.84 10.08 o -4 0 2 68.25 72.49 0.68 o -3 0 2 2112.97 1834.27 9.90 o -2 0 2 401.03 427.40 2.40 o -1 0 2 14.51 8.76 0.34 o 0 0 2 4476.16 4395.41 27.19 o 1 0 2 166.81 183.16 3.39 o 2 0 2 50.38 59.49 0.51 o 3 0 2 2999.27 2822.44 17.77 o 4 0 2 133.35 144.03 0.88 o 5 0 2 110.45 94.36 0.95 o 6 0 2 213.55 210.08 2.64 o 7 0 2 0.86 1.99 0.87 o 8 0 2 8.11 11.82 1.31 o 9 0 2 433.17 443.95 7.18 o 10 0 2 40.22 42.43 1.41 o 11 0 2 20.35 24.95 1.89 o -12 1 2 10.66 10.37 0.64 o -11 1 2 10.10 8.89 0.53 o -10 1 2 13.77 8.32 0.53 o -9 1 2 93.43 79.83 1.15 o -8 1 2 17.05 21.20 0.68 o -7 1 2 19.35 20.75 0.48 o -6 1 2 6.75 6.03 0.28 o -5 1 2 1460.07 1681.10 7.33 o -4 1 2 624.30 707.31 3.44 o -3 1 2 269.66 257.83 1.11 o -2 1 2 4489.73 4222.01 19.94 o -1 1 2 2211.55 2083.02 7.86 o 0 1 2 8293.06 8517.10 43.47 o 1 1 2 4254.63 4010.84 18.97 o 2 1 2 624.86 631.37 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