#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:25:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181234 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/12/2231222.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_2231222_Fobs loop_ _publ_author_name 'Rong, Tao' _publ_section_title ; N-(2-Hydroxybenzyl)adamantan-1-aminium bromide ; _journal_coeditor_code LX2188 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1979 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.460 _cell_angle_beta 104.690 _cell_angle_gamma 93.880 _cell_length_a 10.6160 _cell_length_b 12.6270 _cell_length_c 12.8960 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file lx2188Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 IN P-1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.39 _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' 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 2 0 0 627.82 523.10 27.87 o 3 0 0 3243.90 3197.55 97.45 o 4 0 0 1043.93 947.28 20.86 o 5 0 0 1207.78 1219.62 29.36 o 6 0 0 235.44 219.36 15.57 o 7 0 0 2027.05 2020.04 59.68 o 8 0 0 71.84 81.99 8.23 o 9 0 0 613.49 650.87 28.44 o 10 0 0 1285.39 1295.42 56.19 o 11 0 0 10.09 30.33 14.30 o 12 0 0 185.71 211.63 24.02 o 13 0 0 37.47 45.47 33.17 o -13 1 0 74.34 104.72 21.43 o -12 1 0 13.46 5.25 10.03 o -11 1 0 20.94 46.11 26.30 o -10 1 0 200.17 202.48 15.93 o -9 1 0 1222.94 1310.82 49.14 o -8 1 0 805.13 814.30 30.06 o -7 1 0 10.21 3.33 4.37 o -6 1 0 5664.06 5700.08 158.90 o -5 1 0 148.98 116.96 7.90 o -4 1 0 1023.94 968.13 21.50 o -3 1 0 12011.61 11915.20 248.54 o -2 1 0 6761.63 6342.15 160.72 o 2 1 0 3989.27 4158.92 198.31 o 3 1 0 1908.86 1901.42 40.57 o 4 1 0 11955.95 11996.09 284.60 o 5 1 0 493.60 530.66 20.80 o 6 1 0 4210.69 4085.04 112.73 o 7 1 0 1066.59 1061.49 33.21 o 8 1 0 149.76 164.40 27.46 o 9 1 0 670.27 657.87 28.59 o 10 1 0 1.77 20.74 8.41 o 11 1 0 130.49 134.54 18.29 o 12 1 0 3.64 3.88 12.33 o -13 2 0 22.40 46.92 54.96 o -12 2 0 747.61 729.31 53.57 o -11 2 0 1.81 -6.79 10.49 o -10 2 0 0.30 12.83 7.93 o -9 2 0 555.40 663.35 39.55 o -8 2 0 7.77 1.57 7.92 o -7 2 0 84.88 84.67 7.66 o -6 2 0 206.48 198.62 9.61 o -5 2 0 2631.93 2706.79 151.89 o -4 2 0 1837.97 2117.50 76.00 o -3 2 0 1958.91 2093.40 47.73 o -2 2 0 13115.53 12757.82 537.22 o -1 2 0 18378.31 16888.76 204.21 o 0 2 0 283.56 239.62 14.77 o 1 2 0 14102.02 13292.80 210.74 o 2 2 0 2774.69 2788.13 47.27 o 3 2 0 1289.84 1180.67 23.83 o 4 2 0 538.41 559.32 15.32 o 5 2 0 4808.71 4786.46 121.84 o 6 2 0 542.92 558.63 19.33 o 7 2 0 1263.97 1315.29 42.70 o 8 2 0 482.00 448.48 21.69 o 9 2 0 44.02 39.36 8.73 o 10 2 0 479.81 466.64 26.71 o 11 2 0 46.08 21.88 13.90 o 12 2 0 5.99 3.93 11.01 o -13 3 0 22.96 20.14 16.87 o -12 3 0 101.99 111.55 17.26 o -11 3 0 1766.60 1901.42 116.48 o -10 3 0 51.94 53.50 8.16 o -9 3 0 117.94 154.00 17.24 o -8 3 0 3768.15 4070.83 180.04 o -7 3 0 98.53 109.72 11.01 o -6 3 0 1876.02 1953.18 112.08 o -5 3 0 2131.14 2098.18 73.98 o -4 3 0 4766.55 4966.89 163.12 o -3 3 0 4238.06 4190.91 80.09 o -2 3 0 345.67 366.80 21.13 o -1 3 0 5996.89 5761.30 252.32 o 0 3 0 24.17 32.90 1.48 o 1 3 0 5626.43 5521.93 272.44 o 2 3 0 8111.27 8057.84 161.31 o 3 3 0 254.60 249.82 7.73 o 4 3 0 4976.92 4991.36 123.81 o 5 3 0 594.20 640.57 24.31 o 6 3 0 104.85 123.62 7.83 o 7 3 0 676.61 618.31 25.15 o 8 3 0 26.57 34.65 6.55 o 9 3 0 29.94 33.65 7.94 o 10 3 0 4.09 2.86 7.26 o 11 3 0 172.69 171.94 26.38 o 12 3 0 52.36 40.00 26.64 o -13 4 0 6.66 -9.13 16.97 o -12 4 0 239.05 230.10 26.45 o -11 4 0 1275.88 1304.91 76.72 o -10 4 0 120.66 143.31 12.20 o -9 4 0 118.37 118.62 17.11 o -8 4 0 7.12 7.09 5.98 o -7 4 0 2852.71 3047.41 92.46 o -6 4 0 76.99 89.44 13.82 o -5 4 0 1360.61 1281.07 43.88 o -4 4 0 4003.75 3964.64 109.61 o -3 4 0 38.00 45.33 4.35 o -2 4 0 12434.26 12505.48 297.93 o -1 4 0 4038.31 4051.84 64.56 o 0 4 0 81.72 88.28 4.29 o 1 4 0 205.86 211.22 17.23 o 2 4 0 1401.94 1382.43 33.17 o 3 4 0 613.07 616.95 17.47 o 4 4 0 1210.50 1226.12 33.32 o 5 4 0 2380.15 2340.08 66.03 o 6 4 0 291.76 314.67 14.84 o 7 4 0 6.64 8.64 5.93 o 8 4 0 824.84 862.85 38.73 o 9 4 0 4.12 -7.19 7.19 o 10 4 0 172.70 155.92 16.08 o 11 4 0 71.89 62.02 28.01 o 12 4 0 16.86 -11.16 16.02 o -13 5 0 164.35 148.25 41.52 o -12 5 0 6.85 -1.78 21.37 o -11 5 0 6.66 22.27 11.45 o -10 5 0 416.16 421.48 33.97 o -9 5 0 0.48 56.32 34.77 o -8 5 0 1367.78 1382.39 85.78 o -7 5 0 1256.58 1308.66 44.14 o -6 5 0 993.18 982.85 28.50 o -5 5 0 2820.81 2969.71 78.84 o -4 5 0 498.99 496.68 27.57 o -3 5 0 1567.08 1585.30 33.34 o -2 5 0 108.99 106.25 4.16 o -1 5 0 4994.72 5131.59 171.62 o 0 5 0 219.18 205.96 5.76 o 1 5 0 179.71 212.18 8.55 o 2 5 0 15305.63 15137.76 389.00 o 3 5 0 9.58 20.51 6.13 o 4 5 0 21.10 26.86 6.19 o 5 5 0 586.01 549.59 19.66 o 6 5 0 715.90 751.48 29.54 o 7 5 0 94.01 100.64 11.02 o 8 5 0 12.26 9.48 9.66 o 9 5 0 587.40 590.83 34.12 o 10 5 0 3.12 -1.16 10.63 o 11 5 0 13.98 77.43 23.46 o -12 6 0 199.80 172.81 22.39 o -11 6 0 153.47 139.69 28.96 o -10 6 0 13.59 15.94 14.37 o -9 6 0 391.27 363.48 19.48 o -8 6 0 3.38 0.56 5.00 o -7 6 0 1893.06 1825.68 63.82 o -6 6 0 1672.41 1613.40 47.81 o -5 6 0 160.20 173.91 8.40 o -4 6 0 3841.49 3825.59 91.85 o -3 6 0 2.90 5.28 6.81 o -2 6 0 96.60 117.96 4.85 o -1 6 0 419.67 353.33 18.29 o 0 6 0 1706.80 2002.73 75.86 o 1 6 0 517.10 586.60 32.64 o 2 6 0 360.90 419.32 16.82 o 3 6 0 2284.41 2268.95 64.16 o 4 6 0 273.14 272.29 12.86 o 5 6 0 218.22 239.30 13.71 o 6 6 0 1376.68 1317.93 51.12 o 7 6 0 36.11 64.84 10.75 o 8 6 0 145.74 136.45 14.57 o 9 6 0 4.77 -3.36 13.34 o 10 6 0 151.54 178.39 30.67 o 11 6 0 37.04 65.81 30.82 o -12 7 0 147.52 175.88 41.98 o -11 7 0 6.18 12.01 22.43 o -10 7 0 758.86 683.55 33.41 o -9 7 0 162.56 176.63 14.06 o -8 7 0 157.13 142.41 13.28 o -7 7 0 942.83 967.62 36.44 o -6 7 0 44.34 47.36 6.26 o -5 7 0 172.77 176.73 11.10 o -4 7 0 38.53 33.62 5.42 o -3 7 0 1530.57 1496.96 33.60 o -2 7 0 262.97 252.84 8.07 o -1 7 0 2395.11 2629.77 58.91 o 0 7 0 6662.55 7101.12 209.71 o 1 7 0 250.75 243.42 14.80 o 2 7 0 13.53 9.74 4.01 o 3 7 0 269.88 322.60 15.82 o 4 7 0 20.80 9.74 7.67 o 5 7 0 67.66 94.25 17.06 o 6 7 0 72.71 81.18 9.54 o 7 7 0 685.89 745.60 37.83 o 8 7 0 7.83 13.97 9.15 o 9 7 0 54.92 79.96 37.84 o 10 7 0 84.98 94.20 24.75 o -12 8 0 29.34 8.81 22.70 o -11 8 0 88.65 95.95 31.96 o -10 8 0 0.67 -0.74 11.25 o -9 8 0 982.24 991.76 49.35 o -8 8 0 5.44 22.14 22.13 o -7 8 0 29.21 49.32 11.66 o -6 8 0 1755.26 1722.83 151.53 o -5 8 0 426.75 378.13 27.05 o -4 8 0 326.05 324.06 13.97 o -3 8 0 827.12 811.43 67.25 o -2 8 0 1861.69 1834.02 59.48 o -1 8 0 7.70 14.55 5.88 o 0 8 0 196.01 213.64 13.70 o 1 8 0 1173.42 1187.37 47.26 o 2 8 0 18.48 31.72 7.87 o 3 8 0 1738.28 1905.76 65.83 o 4 8 0 895.53 922.14 39.59 o 5 8 0 172.44 205.28 16.53 o 6 8 0 191.54 153.80 13.99 o 7 8 0 61.19 67.39 10.86 o 8 8 0 57.22 71.99 14.71 o 9 8 0 27.97 15.16 14.14 o 10 8 0 65.47 76.97 34.46 o -11 9 0 10.43 20.27 23.00 o -10 9 0 1.80 12.79 12.90 o -9 9 0 180.99 195.24 28.35 o -8 9 0 52.95 70.63 15.50 o -7 9 0 74.29 68.20 6.88 o -6 9 0 304.48 270.10 12.33 o -5 9 0 2704.66 2469.20 229.96 o -4 9 0 1276.80 1366.43 66.95 o -3 9 0 671.70 658.74 59.44 o -2 9 0 857.39 784.41 43.82 o -1 9 0 13.82 18.18 4.02 o 0 9 0 1036.30 1067.88 35.91 o 1 9 0 300.84 305.60 28.50 o 2 9 0 30.17 38.51 6.52 o 3 9 0 217.23 198.59 12.80 o 4 9 0 645.70 752.74 34.89 o 5 9 0 217.25 270.90 20.32 o 6 9 0 25.26 65.70 12.25 o 7 9 0 396.59 412.79 29.18 o 8 9 0 93.23 103.17 19.31 o 9 9 0 29.20 34.84 28.24 o -11 10 0 245.29 233.80 36.51 o -10 10 0 40.26 69.98 16.40 o -9 10 0 147.14 206.10 26.35 o -8 10 0 429.30 465.87 30.97 o -7 10 0 173.88 192.12 19.74 o -6 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