#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/09/2230931.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_2230931_Fobs loop_ _publ_author_name 'Shu, Li-Jin' _publ_section_title ; 1-[(3-Chlorophenyl)(morpholin-4-yl)methyl]naphthalen-2-ol ; _journal_coeditor_code XU5238 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1681 _journal_volume 67 _journal_year 2011 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 132.127 _cell_angle_gamma 90.000 _cell_length_a 14.1896 _cell_length_b 15.8814 _cell_length_c 10.3998 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file xu5238Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.89 _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' 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 8 0 -12 125.80 74.01 44.69 o 10 0 -12 95.02 130.27 60.45 o 12 0 -12 31.36 157.00 87.78 o 14 0 -12 157.44 108.53 56.46 o 9 1 -12 12.36 0.00 34.11 o 11 1 -12 129.00 136.29 54.41 o 13 1 -12 24.34 12.37 43.09 o 8 2 -12 1.48 10.18 23.90 o 10 2 -12 6.87 14.59 27.69 o 12 2 -12 29.90 39.03 32.62 o 14 2 -12 11.18 0.00 44.39 o 9 3 -12 2.18 28.53 47.68 o 11 3 -12 56.29 33.34 39.85 o 13 3 -12 9.31 1.45 27.20 o 10 4 -12 22.27 0.00 48.08 o 12 4 -12 2.20 0.00 41.50 o 11 5 -12 7.63 0.00 41.89 o 5 1 -11 29.54 51.08 43.59 o 7 1 -11 4.92 20.69 24.76 o 9 1 -11 9.95 46.88 30.32 o 11 1 -11 35.25 56.52 30.82 o 13 1 -11 11.37 40.93 23.02 o 15 1 -11 12.26 20.12 24.74 o 6 2 -11 75.89 74.92 59.35 o 8 2 -11 88.83 95.04 39.14 o 10 2 -11 26.75 42.03 28.10 o 12 2 -11 1.59 22.14 25.04 o 14 2 -11 11.16 63.16 30.10 o 5 3 -11 6.05 14.12 20.17 o 7 3 -11 16.56 30.83 26.78 o 9 3 -11 95.48 61.25 28.57 o 11 3 -11 75.91 79.18 33.16 o 13 3 -11 4.09 6.09 17.08 o 15 3 -11 64.40 119.12 35.13 o 6 4 -11 87.59 70.02 33.57 o 8 4 -11 49.75 63.71 24.99 o 10 4 -11 131.63 134.38 40.67 o 12 4 -11 1.00 24.55 17.50 o 14 4 -11 1.26 11.21 19.05 o 7 5 -11 95.38 137.55 52.98 o 9 5 -11 21.50 23.15 39.70 o 13 5 -11 15.18 23.13 27.22 o 6 6 -11 18.10 26.84 28.03 o 8 6 -11 6.03 0.00 30.22 o 10 6 -11 360.98 404.74 96.03 o 12 6 -11 33.38 0.00 21.65 o 14 6 -11 3.52 0.00 36.41 o 7 7 -11 88.57 76.59 71.42 o 9 7 -11 77.76 65.46 40.20 o 11 7 -11 11.50 26.72 35.69 o 13 7 -11 46.71 120.02 78.20 o 8 8 -11 122.43 81.84 47.83 o 10 8 -11 9.21 0.00 24.21 o 12 8 -11 27.56 28.94 33.02 o 2 0 -10 170.61 180.35 68.83 o 4 0 -10 57.07 0.20 30.12 o 6 0 -10 64.08 16.96 23.14 o 8 0 -10 301.07 208.87 75.81 o 10 0 -10 215.53 278.41 56.96 o 12 0 -10 126.64 97.97 26.79 o 14 0 -10 92.09 41.70 40.90 o 16 0 -10 0.41 0.00 39.50 o 3 1 -10 3.59 20.55 30.52 o 5 1 -10 20.79 25.15 18.58 o 7 1 -10 48.43 62.62 24.59 o 9 1 -10 97.31 121.65 30.78 o 11 1 -10 79.81 82.26 20.03 o 13 1 -10 53.39 3.54 22.92 o 15 1 -10 36.21 10.15 22.91 o 2 2 -10 2.85 28.91 21.07 o 4 2 -10 24.00 6.78 19.15 o 6 2 -10 37.05 77.34 20.04 o 8 2 -10 457.80 595.00 102.60 o 10 2 -10 312.75 282.95 48.81 o 12 2 -10 172.10 150.51 24.01 o 14 2 -10 117.38 121.68 35.81 o 16 2 -10 62.84 70.66 32.29 o 3 3 -10 231.54 197.69 46.61 o 5 3 -10 139.53 122.38 26.56 o 7 3 -10 158.93 107.53 24.69 o 9 3 -10 88.83 39.29 32.12 o 11 3 -10 282.29 328.47 51.27 o 13 3 -10 1.25 27.10 30.62 o 15 3 -10 14.56 27.96 22.35 o 4 4 -10 4.37 0.00 21.02 o 6 4 -10 35.13 62.48 43.32 o 8 4 -10 147.78 137.80 29.27 o 10 4 -10 372.36 337.22 55.67 o 12 4 -10 55.84 57.21 23.81 o 14 4 -10 23.31 0.00 15.92 o 16 4 -10 3.14 24.14 24.94 o 3 5 -10 7.53 0.00 17.13 o 5 5 -10 91.53 62.38 19.86 o 7 5 -10 5.91 23.35 14.72 o 9 5 -10 70.58 97.28 27.27 o 11 5 -10 59.60 84.95 27.31 o 13 5 -10 38.02 6.60 22.82 o 15 5 -10 27.74 6.56 40.30 o 4 6 -10 54.29 21.53 28.34 o 6 6 -10 106.59 99.79 42.39 o 8 6 -10 178.41 164.38 54.76 o 10 6 -10 118.41 124.49 82.59 o 12 6 -10 38.31 150.99 90.07 o 14 6 -10 24.03 4.53 19.91 o 5 7 -10 42.69 80.80 54.26 o 7 7 -10 77.35 47.65 30.51 o 9 7 -10 67.46 65.32 88.98 o 11 7 -10 9.23 7.23 33.22 o 13 7 -10 13.92 54.68 30.15 o 15 7 -10 58.00 24.01 31.42 o 4 8 -10 4.23 0.00 25.38 o 6 8 -10 182.97 99.55 42.99 o 8 8 -10 17.68 16.56 32.92 o 10 8 -10 6.08 59.05 46.48 o 12 8 -10 11.05 8.68 22.48 o 14 8 -10 36.38 58.41 31.48 o 5 9 -10 19.58 38.89 31.68 o 7 9 -10 60.65 31.38 30.47 o 9 9 -10 16.42 32.41 35.76 o 11 9 -10 40.20 85.11 39.99 o 13 9 -10 2.40 6.05 27.63 o 6 10 -10 81.59 30.72 40.10 o 8 10 -10 35.39 120.33 43.66 o 10 10 -10 0.99 4.67 27.41 o 12 10 -10 71.75 83.29 65.93 o 9 11 -10 33.38 31.00 38.71 o 11 11 -10 16.92 27.26 40.83 o 1 1 -9 107.61 142.06 41.44 o 3 1 -9 17.47 44.78 17.71 o 5 1 -9 30.60 28.28 12.66 o 7 1 -9 576.85 474.62 48.08 o 9 1 -9 543.00 456.48 48.26 o 11 1 -9 105.75 125.26 24.39 o 13 1 -9 73.89 106.64 28.05 o 15 1 -9 24.19 26.92 43.19 o 0 2 -9 17.18 0.00 17.82 o 2 2 -9 31.20 29.25 16.37 o 4 2 -9 41.59 30.15 24.55 o 6 2 -9 41.90 52.24 35.65 o 8 2 -9 322.49 417.40 59.31 o 10 2 -9 405.34 395.34 39.03 o 12 2 -9 39.38 66.48 26.29 o 14 2 -9 42.10 33.30 26.94 o 16 2 -9 21.63 0.00 31.02 o 1 3 -9 51.80 44.26 19.81 o 3 3 -9 64.38 81.85 19.04 o 5 3 -9 8.52 16.41 16.85 o 7 3 -9 128.37 148.83 28.94 o 9 3 -9 105.76 119.91 27.55 o 11 3 -9 71.08 71.96 19.21 o 13 3 -9 48.52 32.28 20.65 o 15 3 -9 8.37 39.94 27.01 o 0 4 -9 31.69 16.25 20.88 o 2 4 -9 30.54 41.22 25.14 o 4 4 -9 94.06 87.70 18.35 o 6 4 -9 61.48 69.55 21.60 o 8 4 -9 189.14 233.91 38.89 o 10 4 -9 144.45 179.41 30.08 o 12 4 -9 51.40 23.08 15.58 o 14 4 -9 38.20 103.22 29.66 o 16 4 -9 21.54 95.60 77.90 o 1 5 -9 29.11 71.95 19.82 o 3 5 -9 318.90 243.35 38.15 o 5 5 -9 57.04 53.16 16.81 o 7 5 -9 274.38 263.34 41.66 o 9 5 -9 328.58 690.14 264.61 o 11 5 -9 33.25 43.22 30.62 o 13 5 -9 141.26 135.36 35.97 o 15 5 -9 72.98 126.43 39.42 o 2 6 -9 200.88 189.55 35.09 o 4 6 -9 36.75 52.54 27.71 o 6 6 -9 160.72 103.45 21.59 o 8 6 -9 126.86 96.63 30.00 o 10 6 -9 230.12 181.74 34.24 o 12 6 -9 42.79 40.64 17.46 o 14 6 -9 21.36 34.48 22.67 o 1 7 -9 3.72 0.00 35.51 o 3 7 -9 32.02 5.86 27.45 o 5 7 -9 308.39 318.59 83.69 o 7 7 -9 700.44 812.91 164.69 o 9 7 -9 212.58 267.49 65.66 o 11 7 -9 1.76 0.00 20.10 o 13 7 -9 78.28 98.75 54.46 o 15 7 -9 4.94 50.07 45.09 o 2 8 -9 51.85 60.04 30.56 o 4 8 -9 19.69 0.00 18.25 o 6 8 -9 15.17 100.65 42.09 o 8 8 -9 222.53 255.57 71.04 o 10 8 -9 174.19 266.38 64.36 o 12 8 -9 21.55 0.00 39.90 o 14 8 -9 36.95 0.00 22.74 o 3 9 -9 36.11 36.04 55.16 o 5 9 -9 25.54 51.61 27.21 o 7 9 -9 28.59 0.00 26.27 o 9 9 -9 8.68 0.00 22.67 o 11 9 -9 11.84 1.17 42.19 o 13 9 -9 100.70 133.16 47.17 o 4 10 -9 15.87 28.68 24.15 o 6 10 -9 73.35 66.28 32.38 o 8 10 -9 41.68 53.81 40.60 o 10 10 -9 15.08 46.07 30.04 o 12 10 -9 9.17 1.87 30.02 o 5 11 -9 72.83 86.11 106.23 o 7 11 -9 5.17 5.50 33.12 o 9 11 -9 7.37 0.00 33.99 o 11 11 -9 25.80 40.46 33.78 o 13 11 -9 14.95 49.26 29.77 o 6 12 -9 4.95 44.69 32.72 o 8 12 -9 12.25 0.00 23.35 o 10 12 -9 39.17 110.84 65.53 o 7 13 -9 0.13 0.00 27.80 o -2 0 -8 70.21 89.57 47.68 o 0 0 -8 139.67 72.36 96.86 o 2 0 -8 270.97 284.70 48.88 o 4 0 -8 123.41 101.74 16.09 o 6 0 -8 205.88 246.50 32.87 o 8 0 -8 913.96 868.64 85.00 o 10 0 -8 904.16 902.73 145.23 o 12 0 -8 1498.48 1495.63 274.31 o 14 0 -8 68.28 149.62 52.47 o 16 0 -8 123.06 171.97 63.44 o -1 1 -8 16.04 11.46 20.24 o 1 1 -8 79.27 65.51 19.12 o 3 1 -8 50.39 35.22 19.09 o 5 1 -8 164.11 124.87 14.51 o 7 1 -8 191.44 231.72 32.93 o 9 1 -8 64.67 92.52 15.89 o 11 1 -8 1209.31 1156.97 144.59 o 13 1 -8 21.36 38.56 20.95 o 15 1 -8 222.74 197.12 49.86 o -2 2 -8 30.56 3.96 20.78 o 0 2 -8 128.73 112.38 29.14 o 2 2 -8 160.80 132.44 27.23 o 4 2 -8 582.21 675.61 129.85 o 6 2 -8 326.43 326.38 43.02 o 8 2 -8 33.99 30.09 10.64 o 10 2 -8 779.57 663.98 80.52 o 12 2 -8 6.53 1.46 32.02 o 14 2 -8 30.20 29.25 34.71 o 16 2 -8 7.26 0.30 21.84 o -1 3 -8 79.05 93.47 33.27 o 1 3 -8 340.78 274.56 56.26 o 3 3 -8 170.42 126.98 27.91 o 5 3 -8 132.52 144.86 23.25 o 7 3 -8 429.45 509.76 57.30 o 9 3 -8 1263.00 1354.95 132.86 o 11 3 -8 582.05 633.39 85.07 o 13 3 -8 30.54 75.79 33.66 o 15 3 -8 17.46 19.40 24.14 o 0 4 -8 35.44 33.98 18.89 o 2 4 -8 347.59 288.09 40.03 o 4 4 -8 215.43 269.36 39.87 o 6 4 -8 3.90 13.44 22.35 o 8 4 -8 660.44 685.93 70.21 o 10 4 -8 1128.26 966.97 94.82 o 12 4 -8 341.73 330.60 59.01 o 14 4 -8 65.82 38.49 22.77 o 16 4 -8 8.38 12.26 27.25 o -1 5 -8 5.94 0.00 20.63 o 1 5 -8 70.95 61.06 22.01 o 3 5 -8 109.91 131.87 23.45 o 5 5 -8 150.43 167.52 27.64 o 7 5 -8 29.61 51.08 17.68 o 9 5 -8 420.10 420.74 50.51 o 11 5 -8 95.92 105.54 24.72 o 13 5 -8 260.04 280.95 57.06 o 15 5 -8 4.22 24.77 19.88 o 0 6 -8 56.36 59.92 29.60 o 2 6 -8 64.39 54.99 21.27 o 4 6 -8 174.86 172.28 25.76 o 6 6 -8 224.52 213.44 34.16 o 8 6 -8 76.99 78.75 28.44 o 10 6 -8 50.85 64.41 14.44 o 12 6 -8 243.78 207.95 45.15 o 14 6 -8 242.16 293.58 47.98 o 16 6 -8 21.15 66.40 33.06 o -1 7 -8 1.83 3.04 18.14 o 1 7 -8 14.29 44.93 21.57 o 3 7 -8 348.41 267.17 38.43 o 5 7 -8 73.88 100.30 27.90 o 7 7 -8 42.38 123.85 40.31 o 9 7 -8 29.31 62.45 27.43 o 11 7 -8 60.68 58.16 26.87 o 13 7 -8 46.28 26.13 31.02 o 15 7 -8 33.99 27.13 35.71 o 0 8 -8 4.18 0.85 22.44 o 2 8 -8 83.72 123.00 36.40 o 4 8 -8 166.41 148.77 42.16 o 6 8 -8 76.85 72.60 33.81 o 8 8 -8 58.57 116.38 36.09 o 10 8 -8 2.03 21.33 28.03 o 12 8 -8 217.01 283.96 55.02 o 14 8 -8 158.25 234.01 65.63 o 1 9 -8 1.55 0.00 15.67 o 3 9 -8 224.13 203.59 48.54 o 5 9 -8 208.61 269.09 53.92 o 7 9 -8 69.54 131.80 46.02 o 9 9 -8 88.39 102.01 36.28 o 11 9 -8 64.21 92.56 37.31 o 13 9 -8 23.81 90.05 29.05 o 2 10 -8 126.31 122.78 44.82 o 4 10 -8 65.01 65.55 43.79 o 6 10 -8 46.26 40.58 24.09 o 8 10 -8 143.20 175.21 56.98 o 10 10 -8 40.75 95.78 52.77 o 12 10 -8 43.31 65.12 30.11 o 14 10 -8 46.44 108.13 42.99 o 1 11 -8 14.63 39.99 37.41 o 3 11 -8 16.17 48.29 44.99 o 5 11 -8 43.02 103.26 34.31 o 7 11 -8 40.23 0.00 33.17 o 9 11 -8 157.57 92.81 45.59 o 11 11 -8 1.07 40.20 22.85 o 13 11 -8 2.24 64.95 79.60 o 2 12 -8 8.13 45.54 57.56 o 4 12 -8 34.12 23.54 32.72 o 6 12 -8 39.18 18.52 36.51 o 8 12 -8 29.01 69.03 59.05 o 10 12 -8 5.66 0.00 20.65 o 12 12 -8 35.44 12.17 40.20 o 3 13 -8 104.14 131.09 44.25 o 5 13 -8 23.09 6.47 48.88 o 7 13 -8 15.45 42.55 28.07 o 9 13 -8 203.14 358.71 82.64 o 11 13 -8 5.10 40.65 27.42 o 6 14 -8 18.56 66.00 41.70 o 8 14 -8 14.72 72.11 36.01 o 10 14 -8 3.64 5.98 30.57 o -3 1 -7 18.46 27.90 18.34 o -1 1 -7 69.86 99.97 41.04 o 1 1 -7 158.42 133.58 22.78 o 3 1 -7 18.18 13.31 9.76 o 5 1 -7 160.51 192.09 20.97 o 7 1 -7 37.25 56.09 16.91 o 9 1 -7 120.28 116.82 27.13 o 11 1 -7 848.29 917.01 124.78 o 13 1 -7 411.44 365.63 64.06 o 15 1 -7 180.07 231.73 51.07 o -2 2 -7 34.54 29.88 22.44 o 0 2 -7 36.15 56.56 17.08 o 2 2 -7 34.93 58.68 15.89 o 4 2 -7 287.13 219.29 17.61 o 6 2 -7 239.04 299.39 26.37 o 8 2 -7 182.50 198.27 23.42 o 10 2 -7 292.45 245.29 43.79 o 12 2 -7 693.23 734.19 144.64 o 14 2 -7 25.13 16.66 21.16 o 16 2 -7 30.43 0.00 19.27 o -3 3 -7 24.37 0.00 23.12 o -1 3 -7 24.05 4.52 10.87 o 1 3 -7 182.59 140.02 19.01 o 3 3 -7 666.23 578.03 65.24 o 5 3 -7 161.23 184.49 31.31 o 7 3 -7 238.98 224.22 28.34 o 9 3 -7 450.10 496.04 62.72 o 11 3 -7 116.63 161.13 40.18 o 13 3 -7 392.50 384.00 59.51 o 15 3 -7 47.74 38.69 51.97 o -2 4 -7 77.32 94.32 37.06 o 0 4 -7 72.32 129.18 26.12 o 2 4 -7 235.07 177.26 27.48 o 4 4 -7 194.52 193.06 24.63 o 6 4 -7 236.42 285.37 33.93 o 8 4 -7 314.50 349.10 48.96 o 10 4 -7 2148.27 2195.42 244.66 o 12 4 -7 132.25 103.94 36.72 o 14 4 -7 104.45 118.41 36.01 o 16 4 -7 0.15 0.00 16.92 o -3 5 -7 72.56 97.99 37.80 o -1 5 -7 99.36 98.84 34.93 o 1 5 -7 130.19 73.11 17.44 o 3 5 -7 112.67 124.54 22.37 o 5 5 -7 859.61 930.23 82.17 o 7 5 -7 386.08 342.70 40.80 o 9 5 -7 16.84 15.05 11.65 o 11 5 -7 550.33 564.10 76.00 o 13 5 -7 174.75 178.10 45.87 o 15 5 -7 11.71 30.65 48.38 o -2 6 -7 17.21 0.23 36.01 o 0 6 -7 24.82 57.11 27.74 o 2 6 -7 650.25 597.61 88.71 o 4 6 -7 1056.69 962.75 114.83 o 6 6 -7 608.13 545.58 76.75 o 8 6 -7 114.91 119.34 19.72 o 10 6 -7 429.48 408.03 44.56 o 12 6 -7 29.91 7.23 17.26 o 14 6 -7 57.06 86.68 57.36 o 16 6 -7 17.88 23.40 19.00 o -1 7 -7 49.72 52.79 45.49 o 1 7 -7 129.55 109.47 31.72 o 3 7 -7 1468.88 1368.78 326.18 o 5 7 -7 165.79 289.24 45.43 o 7 7 -7 11.84 11.59 18.15 o 9 7 -7 103.57 85.42 16.10 o 11 7 -7 156.62 162.97 34.82 o 13 7 -7 88.96 107.21 34.35 o 15 7 -7 0.79 71.02 28.42 o -2 8 -7 119.99 169.39 44.78 o 0 8 -7 48.25 112.82 29.74 o 2 8 -7 21.15 28.05 21.15 o 4 8 -7 59.59 45.83 22.86 o 6 8 -7 3.77 0.00 18.21 o 8 8 -7 96.10 124.53 36.62 o 10 8 -7 106.37 124.62 29.48 o 12 8 -7 158.61 132.76 29.99 o 14 8 -7 39.10 24.12 20.85 o -1 9 -7 5.30 9.52 23.94 o 1 9 -7 14.21 47.25 20.73 o 3 9 -7 125.74 136.28 45.19 o 5 9 -7 788.24 983.13 151.62 o 7 9 -7 141.06 203.62 45.68 o 9 9 -7 4.66 17.56 36.11 o 11 9 -7 129.43 128.56 49.38 o 13 9 -7 89.18 130.87 51.47 o 0 10 -7 50.45 74.91 27.73 o 2 10 -7 122.50 137.57 40.28 o 4 10 -7 205.46 211.80 55.26 o 6 10 -7 86.68 135.46 43.30 o 8 10 -7 39.26 119.07 33.36 o 10 10 -7 163.62 125.38 45.11 o 12 10 -7 21.56 95.83 32.16 o 14 10 -7 23.84 77.60 40.50 o -1 11 -7 6.91 3.83 38.80 o 1 11 -7 2.27 36.33 44.69 o 3 11 -7 10.04 0.00 19.60 o 5 11 -7 12.13 35.73 43.49 o 7 11 -7 13.97 29.60 33.81 o 9 11 -7 5.45 26.75 30.27 o 11 11 -7 39.57 50.64 22.54 o 13 11 -7 80.68 118.24 39.91 o 0 12 -7 6.95 20.33 26.23 o 2 12 -7 13.65 37.64 40.90 o 4 12 -7 17.53 10.65 19.90 o 6 12 -7 14.85 72.77 26.61 o 8 12 -7 29.93 27.56 31.30 o 10 12 -7 6.91 15.26 20.86 o 12 12 -7 5.70 3.71 37.01 o 1 13 -7 13.93 1.32 21.30 o 3 13 -7 6.12 35.69 32.02 o 5 13 -7 14.85 0.76 16.26 o 7 13 -7 38.32 57.80 29.81 o 9 13 -7 51.60 52.63 44.69 o 11 13 -7 4.53 8.35 48.48 o 2 14 -7 27.93 12.36 30.10 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