#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:33:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181251 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/29/2232940.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_2232940_Fobs loop_ _publ_author_name 'Chen, Xin-Yuan' 'Zhao, Min-Min' 'Qian, Xu' 'Hou, Shao-Gang' _publ_section_title ; 4-[(2-Hydroxynaphthalen-1-yl)(morpholin-4-yl)methyl]benzonitrile ; _journal_coeditor_code RZ2668 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3484 _journal_volume 67 _journal_year 2011 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 18.2943 _cell_length_b 18.2943 _cell_length_c 28.7379 _exptl_crystal_F_000 3276.00 _reflns_d_resolution_high 0.8347 _cod_data_source_file rz2668Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 661.23 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0 3 0 20277.13 20272.44 663.94 o -2 4 0 245133.09 222467.94 5302.27 o -4 5 0 482.20 405.74 38.71 o -1 5 0 6613.72 6817.97 337.49 o -3 6 0 24.30 57.07 16.27 o 0 6 0 4028.62 4514.60 135.89 o -5 7 0 5.52 0.00 15.42 o -2 7 0 363.83 370.37 34.21 o -7 8 0 16750.24 20048.03 646.29 o -4 8 0 750.50 831.16 43.62 o -1 8 0 2736.23 3139.58 118.22 o -6 9 0 689.55 603.59 36.66 o -3 9 0 9128.91 8901.90 309.09 o 0 9 0 198.53 252.07 50.19 o -8 10 0 4209.92 3835.97 188.23 o -5 10 0 355.75 292.63 42.21 o -2 10 0 118.89 64.77 52.58 o -10 11 0 2565.15 2629.39 173.08 o -7 11 0 2528.31 2070.13 111.00 o -4 11 0 0.88 64.83 31.23 o -1 11 0 309.32 354.21 55.18 o -9 12 0 2241.66 2174.22 136.84 o -6 12 0 233.52 260.79 60.69 o -3 12 0 3.21 34.42 35.72 o 0 12 0 261.99 338.73 80.39 o -11 13 0 2975.70 3420.29 218.46 o -8 13 0 108.88 131.14 59.43 o -5 13 0 520.16 463.65 49.88 o -2 13 0 938.18 777.98 91.43 o -13 14 0 298.83 201.31 82.59 o -10 14 0 10.63 226.63 100.40 o -7 14 0 497.02 669.24 85.73 o -4 14 0 190.53 89.41 47.47 o -1 14 0 3363.89 2894.10 217.72 o -12 15 0 5268.10 4374.42 293.01 o -9 15 0 1369.21 1069.12 150.72 o -6 15 0 1.58 0.00 58.12 o -3 15 0 115.49 41.85 100.98 o 0 15 0 159.56 111.83 72.66 o -14 16 0 335.13 230.00 86.93 o -11 16 0 165.58 101.04 89.84 o -8 16 0 134.81 102.94 114.41 o -5 16 0 4715.36 4749.33 351.30 o -2 16 0 349.22 262.03 104.86 o -16 17 0 11.86 426.10 160.85 o -13 17 0 115.28 77.85 83.32 o -10 17 0 635.54 792.51 150.89 o -7 17 0 47.36 82.56 90.14 o -4 17 0 378.79 62.36 97.08 o -1 17 0 322.03 498.76 136.71 o -15 18 0 134.72 63.45 90.19 o -12 18 0 514.99 891.18 162.65 o -9 18 0 304.53 472.95 122.86 o -6 18 0 121.30 107.16 101.86 o -3 18 0 234.07 314.28 118.13 o 0 18 0 83.88 27.12 109.14 o -17 19 0 196.25 126.04 134.01 o -14 19 0 28.05 104.40 112.63 o -11 19 0 489.16 636.81 155.83 o -8 19 0 6.00 0.00 118.88 o -5 19 0 134.97 150.71 130.15 o -2 19 0 25.37 153.40 131.68 o -16 20 0 122.11 235.42 164.23 o -13 20 0 295.39 384.76 155.67 o -10 20 0 251.88 424.45 182.65 o -7 20 0 110.98 908.80 451.10 o -4 20 0 71.15 0.88 117.97 o -15 21 0 22.65 123.18 144.31 o -12 21 0 83.40 186.84 149.31 o -9 21 0 181.77 20.01 115.89 o -6 21 0 200.04 188.59 151.34 o -3 2 1 16489.96 13809.22 409.85 o -5 3 1 16516.53 16161.25 546.20 o -2 3 1 8312.34 7111.61 293.60 o 1 3 1 25532.13 23209.90 739.48 o -7 4 1 8726.51 9593.99 288.79 o -4 4 1 55109.35 52875.22 1363.50 o -1 4 1 8533.39 7062.43 214.28 o 2 4 1 692.65 614.25 27.63 o -9 5 1 7268.15 8115.48 265.87 o -6 5 1 33.73 17.52 25.06 o -3 5 1 1734.72 1479.26 56.15 o 0 5 1 3147.29 3021.17 111.54 o 3 5 1 4693.58 5536.05 163.90 o -11 6 1 2419.84 1966.65 137.46 o -8 6 1 19332.04 18453.29 707.86 o -5 6 1 3441.00 3051.42 164.69 o -2 6 1 71446.93 67616.33 2221.17 o 1 6 1 5229.14 4946.90 176.68 o 4 6 1 723.81 812.66 101.48 o -13 7 1 96.36 234.25 82.34 o -10 7 1 131.49 121.65 36.15 o -7 7 1 13.71 62.27 40.47 o -4 7 1 4023.41 4551.46 139.23 o -1 7 1 17139.89 16376.35 476.48 o 2 7 1 17.22 45.92 47.72 o 5 7 1 17.14 41.10 65.18 o -15 8 1 81.52 104.50 56.06 o -12 8 1 1540.61 1585.53 89.84 o -9 8 1 11841.47 12342.76 499.09 o -6 8 1 1962.79 1912.25 84.26 o -3 8 1 42321.08 42191.73 1405.66 o 0 8 1 124.54 254.79 67.98 o 3 8 1 2442.56 2432.67 133.78 o 6 8 1 4176.20 3712.97 276.74 o -17 9 1 497.91 742.12 260.76 o -14 9 1 0.05 0.00 56.17 o -11 9 1 1533.24 1643.02 95.93 o -8 9 1 2842.81 2731.66 125.64 o -5 9 1 41.36 176.33 31.42 o -2 9 1 24046.60 27017.77 1071.02 o 1 9 1 1.33 44.85 40.35 o 4 9 1 1477.27 1785.62 186.96 o 7 9 1 4483.19 4447.09 372.20 o -19 10 1 561.57 805.86 188.30 o -16 10 1 102.43 300.42 123.13 o -13 10 1 640.35 502.25 122.33 o -10 10 1 2217.22 1533.76 88.08 o -7 10 1 856.70 864.56 78.07 o -4 10 1 2071.96 2131.75 96.07 o -1 10 1 18379.99 17983.08 622.70 o 2 10 1 976.79 920.42 88.56 o 5 10 1 1345.44 2023.12 216.87 o 8 10 1 56.58 287.57 118.32 o -21 11 1 62.15 0.00 130.51 o -18 11 1 221.90 376.95 134.77 o -15 11 1 944.26 1418.99 178.83 o -12 11 1 788.72 682.71 86.23 o -9 11 1 1139.26 969.85 106.28 o -6 11 1 7918.87 8001.23 298.20 o -3 11 1 2587.91 2536.55 153.38 o 0 11 1 446.31 409.08 76.17 o 3 11 1 6000.41 5439.44 328.87 o 6 11 1 1002.64 922.31 158.53 o 9 11 1 254.79 244.78 131.84 o -20 12 1 74.83 33.60 127.22 o -17 12 1 393.57 470.97 114.95 o -14 12 1 291.52 109.83 64.17 o -11 12 1 8785.78 9018.79 466.92 o -8 12 1 299.66 443.78 64.96 o -5 12 1 443.49 476.08 64.87 o -2 12 1 2893.83 3170.83 185.42 o 1 12 1 12.41 165.91 73.21 o 4 12 1 1734.01 1675.53 194.08 o 7 12 1 20.45 40.86 113.73 o -19 13 1 46.44 195.19 130.83 o -16 13 1 160.04 204.41 99.08 o -13 13 1 117.41 41.88 58.99 o -10 13 1 5763.96 5514.90 311.41 o -7 13 1 411.82 378.45 49.45 o -4 13 1 191.53 224.46 82.41 o -1 13 1 81.51 134.80 82.43 o 2 13 1 351.01 543.53 98.09 o 5 13 1 16.01 53.52 99.18 o 8 13 1 2.69 151.86 144.54 o -21 14 1 13.43 129.34 138.89 o -18 14 1 20.06 71.79 94.27 o -15 14 1 42.69 0.00 74.83 o -12 14 1 4466.84 4154.59 289.54 o -9 14 1 95.23 243.33 70.63 o -6 14 1 123.60 204.52 50.11 o -3 14 1 1528.51 1369.46 133.62 o 0 14 1 3683.66 4225.84 301.26 o 3 14 1 176.72 372.02 119.47 o 6 14 1 136.06 77.84 110.16 o -20 15 1 35.33 207.65 137.55 o -17 15 1 24.02 0.00 88.37 o -14 15 1 238.57 198.43 77.58 o -11 15 1 12.44 91.34 74.40 o -8 15 1 2282.85 1972.76 189.15 o -5 15 1 1138.26 930.20 117.76 o -2 15 1 95.63 224.40 92.54 o 1 15 1 60.40 211.76 97.50 o 4 15 1 3.32 234.59 122.15 o -19 16 1 16.33 133.61 101.10 o -16 16 1 20.06 83.84 91.76 o -13 16 1 153.30 38.34 75.87 o -10 16 1 128.20 83.61 85.50 o -7 16 1 10.69 0.00 60.24 o -4 16 1 587.08 785.59 220.11 o -1 16 1 548.07 686.02 145.83 o 2 16 1 175.78 207.98 134.10 o -18 17 1 166.72 191.08 135.49 o -15 17 1 78.17 88.22 101.35 o -12 17 1 181.91 256.26 102.49 o -9 17 1 2299.82 1953.56 212.77 o -6 17 1 99.57 146.64 87.93 o -3 17 1 274.07 532.68 136.21 o 0 17 1 96.28 0.00 120.15 o 3 17 1 1.60 70.85 154.41 o -17 18 1 19.41 214.21 130.04 o -14 18 1 23.45 137.69 99.26 o -11 18 1 489.35 401.26 139.53 o -8 18 1 539.95 519.41 143.81 o -5 18 1 0.88 0.00 96.78 o -2 18 1 64.54 12.40 103.56 o 1 18 1 3.65 112.66 139.49 o -16 19 1 113.37 349.55 151.83 o -13 19 1 106.88 0.00 111.09 o -10 19 1 296.78 309.54 130.78 o -7 19 1 44.05 4.19 100.21 o -4 19 1 41.10 105.02 95.59 o -1 19 1 32.60 47.15 135.62 o -15 20 1 0.13 57.19 134.83 o -12 20 1 251.85 221.58 128.07 o -9 20 1 34.58 167.09 120.51 o -6 20 1 7.27 18.67 110.05 o -3 20 1 85.16 139.00 200.09 o -14 21 1 28.29 0.00 107.56 o -11 21 1 33.45 0.00 123.74 o -8 21 1 79.86 0.00 125.46 o 1 2 2 7922.31 8010.57 276.12 o -4 3 2 184813.88 153627.31 4347.63 o -1 3 2 164665.58 142467.66 3126.80 o 2 3 2 35188.40 30624.54 1114.97 o -6 4 2 169.53 129.33 25.32 o -3 4 2 1599.36 1921.11 78.78 o 0 4 2 25980.62 22874.95 567.89 o 3 4 2 33.81 59.89 29.37 o -8 5 2 850.29 822.11 39.36 o -5 5 2 3851.72 3902.86 123.71 o -2 5 2 113353.45 117388.07 4047.88 o 1 5 2 6840.58 5876.84 193.65 o 4 5 2 1329.41 1200.03 97.92 o -10 6 2 2379.44 1891.18 77.45 o -7 6 2 3964.86 4063.44 139.11 o -4 6 2 2586.51 2511.12 96.45 o -1 6 2 2150.10 2307.30 77.78 o 2 6 2 3961.67 3650.12 147.39 o 5 6 2 2097.44 2233.71 99.01 o -12 7 2 3.08 1.03 52.68 o -9 7 2 7334.11 7711.87 274.03 o -6 7 2 252.10 216.60 56.91 o -3 7 2 2063.68 2019.83 80.28 o 0 7 2 5607.96 5192.62 220.34 o 3 7 2 6841.09 7511.78 306.18 o 6 7 2 494.32 544.49 113.19 o -14 8 2 273.54 394.61 68.13 o -11 8 2 2216.18 2521.98 141.55 o -8 8 2 151.52 263.35 36.91 o -5 8 2 2747.77 2106.04 90.88 o -2 8 2 2415.13 2469.46 94.14 o 1 8 2 277.85 317.82 48.85 o 4 8 2 769.34 910.47 74.82 o 7 8 2 0.34 132.91 86.77 o -16 9 2 1110.22 1370.64 180.98 o -13 9 2 201.21 221.03 63.20 o -10 9 2 980.93 1203.65 99.59 o -7 9 2 629.42 511.47 47.37 o -4 9 2 11835.11 11893.65 412.83 o -1 9 2 55.61 77.29 43.52 o 2 9 2 935.64 1034.24 85.76 o 5 9 2 678.25 442.01 107.62 o 8 9 2 296.24 124.55 86.54 o -18 10 2 636.64 805.76 150.94 o -15 10 2 464.67 570.59 88.92 o -12 10 2 858.88 1058.44 82.30 o -9 10 2 136.19 219.91 54.39 o -6 10 2 103.92 171.51 32.42 o -3 10 2 8503.72 8298.03 344.62 o 0 10 2 21.28 137.33 47.88 o 3 10 2 16.90 0.00 45.56 o 6 10 2 1100.86 1431.66 181.54 o 9 10 2 1120.11 1235.02 232.31 o -20 11 2 350.31 124.38 126.56 o -17 11 2 1658.18 1805.36 232.79 o -14 11 2 150.49 81.48 48.48 o -11 11 2 14856.65 13831.12 564.90 o -8 11 2 4030.84 4660.81 232.96 o -5 11 2 5330.55 5175.64 211.60 o -2 11 2 312.89 298.29 68.46 o 1 11 2 4209.94 3751.40 302.37 o 4 11 2 9341.86 10551.97 716.25 o 7 11 2 204.51 704.32 169.66 o 10 11 2 109.69 233.12 183.93 o -19 12 2 390.97 418.98 159.20 o -16 12 2 2108.42 2079.19 207.06 o -13 12 2 12.98 3.28 45.88 o -10 12 2 1405.69 1556.68 153.45 o -7 12 2 1122.71 1034.52 75.90 o -4 12 2 1016.53 1101.23 90.35 o -1 12 2 1558.97 1297.04 113.54 o 2 12 2 280.71 138.97 98.12 o 5 12 2 613.52 631.69 149.22 o 8 12 2 1.60 219.89 140.08 o -21 13 2 71.99 4.82 125.18 o -18 13 2 33.01 503.86 247.86 o -15 13 2 637.21 743.42 146.87 o -12 13 2 164.20 24.45 71.68 o -9 13 2 16316.99 16354.12 815.01 o -6 13 2 65.35 163.79 63.33 o -3 13 2 5.43 52.91 54.56 o 0 13 2 4914.16 5092.67 316.84 o 3 13 2 1398.57 1092.61 160.33 o 6 13 2 13.70 0.00 100.62 o -20 14 2 23.89 346.97 169.31 o -17 14 2 438.53 382.44 117.59 o -14 14 2 3380.90 2889.43 218.89 o -11 14 2 644.76 437.91 86.73 o -8 14 2 3924.29 4211.65 210.20 o -5 14 2 199.58 235.38 60.12 o -2 14 2 769.16 856.70 110.42 o 1 14 2 463.99 518.53 114.70 o 4 14 2 49.10 28.01 91.93 o 7 14 2 6.42 0.00 111.98 o -19 15 2 236.36 127.80 122.66 o -16 15 2 102.49 348.94 163.87 o -13 15 2 410.63 587.72 113.18 o -10 15 2 5367.75 5138.99 317.20 o -7 15 2 177.01 215.71 80.50 o -4 15 2 260.13 366.88 75.50 o -1 15 2 1513.52 1205.38 142.82 o 2 15 2 14.54 157.73 100.86 o 5 15 2 60.40 111.06 112.91 o -18 16 2 124.85 100.45 93.91 o -15 16 2 239.89 161.17 96.49 o -12 16 2 3444.57 3920.80 303.98 o -9 16 2 137.63 270.01 102.01 o -6 16 2 522.94 471.10 96.66 o -3 16 2 408.28 450.92 115.10 o 0 16 2 274.68 464.29 131.18 o 3 16 2 355.15 314.20 141.06 o -20 17 2 5.74 9.74 122.42 o -17 17 2 1219.68 973.71 193.43 o -14 17 2 477.02 523.74 171.51 o -11 17 2 875.68 936.48 160.25 o -8 17 2 60.05 215.97 98.32 o -5 17 2 285.71 291.56 106.07 o -2 17 2 94.95 425.57 189.00 o 1 17 2 161.11 148.28 138.65 o -19 18 2 163.42 146.19 117.87 o -16 18 2 276.57 220.13 125.56 o -13 18 2 476.21 712.12 155.68 o -10 18 2 466.17 538.28 128.00 o -7 18 2 18.17 186.84 133.54 o -4 18 2 150.33 333.38 134.73 o -1 18 2 1.11 74.70 114.85 o -18 19 2 200.73 71.71 122.95 o -15 19 2 1.61 114.16 109.11 o -12 19 2 1436.08 1882.98 377.04 o -9 19 2 13.02 101.51 122.41 o -6 19 2 45.29 0.47 94.48 o -3 19 2 75.31 156.90 117.45 o -17 20 2 56.06 15.51 104.29 o -14 20 2 475.49 769.15 174.75 o -11 20 2 145.19 454.23 156.84 o -8 20 2 1.49 9.63 102.26 o -5 20 2 150.34 117.28 126.86 o -13 21 2 0.25 103.95 130.46 o -10 21 2 36.95 337.84 145.77 o -7 21 2 0.11 157.50 129.00 o 1 1 3 38651.17 31538.43 993.70 o -1 2 3 27519.74 21559.12 720.56 o 2 2 3 7491.04 6532.67 238.66 o -3 3 3 62171.30 49999.03 2758.22 o 0 3 3 193.76 288.79 19.05 o 3 3 3 1799.21 1879.75 73.85 o -5 4 3 3611.74 3635.53 186.16 o -2 4 3 227.55 297.77 34.39 o 1 4 3 30755.23 26504.29 1067.25 o 4 4 3 1497.03 1395.58 92.58 o -7 5 3 4524.58 4849.84 135.95 o -4 5 3 13625.74 13855.84 441.49 o -1 5 3 170631.70 171806.06 5487.30 o 2 5 3 4154.15 4412.98 147.69 o 5 5 3 801.33 765.10 61.03 o -9 6 3 6480.47 7285.07 242.87 o -6 6 3 19296.98 18782.73 563.20 o -3 6 3 10778.58 9679.80 326.65 o 0 6 3 58370.73 57058.27 2131.38 o 3 6 3 114.30 127.80 61.32 o 6 6 3 36.89 201.78 66.99 o -11 7 3 0.35 5.64 36.81 o -8 7 3 1302.30 1463.36 70.52 o -5 7 3 15533.87 15698.84 584.87 o -2 7 3 11913.76 12243.71 399.94 o 1 7 3 4979.16 5264.89 214.53 o 4 7 3 81.87 152.86 61.06 o 7 7 3 4.63 227.97 78.72 o -13 8 3 717.84 849.73 119.74 o -10 8 3 399.81 669.53 53.24 o -7 8 3 8449.40 10241.96 422.30 o -4 8 3 5110.67 5748.99 210.31 o -1 8 3 2288.77 2231.25 126.67 o 2 8 3 3709.61 3460.87 212.04 o 5 8 3 49.37 151.31 85.67 o 8 8 3 238.84 211.85 121.16 o -15 9 3 456.57 536.28 87.87 o -12 9 3 188.44 231.54 85.10 o -9 9 3 5.19 63.77 42.81 o -6 9 3 5668.23 6698.48 251.86 o -3 9 3 22284.21 23374.61 877.53 o 0 9 3 2625.56 2490.54 133.95 o 3 9 3 1114.92 957.10 86.17 o 6 9 3 865.27 945.23 148.28 o 9 9 3 72.84 0.00 96.33 o -17 10 3 1.12 183.01 97.62 o -14 10 3 420.60 430.12 77.53 o -11 10 3 1039.12 974.98 71.43 o -8 10 3 3674.73 3674.05 357.74 o -5 10 3 11768.09 14571.27 554.93 o -2 10 3 8255.49 8320.17 322.64 o 1 10 3 1025.48 1113.19 109.73 o 4 10 3 195.12 412.87 168.15 o 7 10 3 0.48 238.30 95.01 o 10 10 3 48.77 0.00 108.66 o -19 11 3 19.75 54.75 113.76 o -16 11 3 1309.33 1016.10 119.80 o -13 11 3 995.31 835.86 77.61 o -10 11 3 1749.85 1856.12 116.80 o -7 11 3 130.14 188.56 69.88 o -4 11 3 389.48 436.86 70.65 o -1 11 3 1600.34 1783.86 143.41 o 2 11 3 320.66 280.50 131.99 o 5 11 3 1.00 209.78 101.34 o 8 11 3 502.95 601.50 147.45 o -21 12 3 304.42 288.40 193.36 o -18 12 3 251.71 294.70 123.80 o -15 12 3 215.70 291.96 90.05 o -12 12 3 145.62 254.30 75.80 o -9 12 3 5241.24 5215.86 232.38 o -6 12 3 2107.53 1931.43 115.22 o -3 12 3 6325.59 6185.16 312.70 o 0 12 3 15.12 0.00 58.94 o 3 12 3 378.83 536.30 121.84 o 6 12 3 1046.46 1021.92 173.98 o 9 12 3 74.24 98.13 133.56 o -20 13 3 0.15 112.35 141.56 o -17 13 3 14.20 71.76 83.78 o -14 13 3 1197.05 1282.61 158.73 o -11 13 3 664.22 946.98 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