#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:15:59 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/71/2017113.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_2017113_Fobs loop_ _publ_author_name 'Boldog, Ishtvan' 'Lysenko, Andrey B.' 'Rusanov, Eduard B.' 'Chernega, Alexander N.' 'Domasevitch, Konstantin V.' _publ_section_title ; 1,3,5-Triphenyladamantane and 1,3,5,7-tetraphenyladamantane ; _journal_coeditor_code SF3104 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o248 _journal_page_last o252 _journal_volume 65 _journal_year 2009 _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 13.0230 _cell_length_b 13.0230 _cell_length_c 19.8046 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.7931 _cod_data_source_file sf3104Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dk1_2 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.23 _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 -1 2 0 6743.08 5937.26 47.47 o 0 3 0 463.81 436.29 9.01 o -2 4 0 3313.19 3236.81 33.08 o -4 5 0 4539.76 4531.19 60.66 o -1 5 0 181.15 144.06 8.73 o -3 6 0 306.91 323.50 19.03 o 0 6 0 2015.95 2068.18 37.11 o -5 7 0 3158.08 3397.16 47.52 o -2 7 0 206.43 288.74 12.96 o -7 8 0 86.47 109.43 12.51 o -4 8 0 3199.41 3268.64 47.97 o -1 8 0 2830.23 2912.76 45.73 o -6 9 0 660.81 700.48 23.24 o -3 9 0 2660.08 2728.99 53.82 o 0 9 0 1251.42 1255.03 37.73 o -8 10 0 432.39 376.82 40.29 o -5 10 0 13.21 21.03 7.57 o -2 10 0 18348.12 17933.13 369.05 o -10 11 0 79.30 71.86 14.96 o -7 11 0 8.17 -1.00 9.96 o -4 11 0 6731.04 6270.97 95.31 o -1 11 0 2818.96 2962.98 84.97 o -9 12 0 2543.65 2276.97 59.55 o -6 12 0 89.68 114.90 17.67 o -3 12 0 281.80 327.08 33.06 o 0 12 0 24.62 23.83 14.19 o -11 13 0 207.53 168.95 21.78 o -8 13 0 129.42 90.08 28.20 o -5 13 0 1248.19 1248.43 56.04 o -2 13 0 1487.62 1594.33 88.97 o -13 14 0 366.67 558.35 81.19 o -10 14 0 392.90 396.99 30.78 o -7 14 0 57.44 84.97 17.99 o -4 14 0 683.79 600.78 45.36 o -1 14 0 800.44 956.17 45.39 o -12 15 0 73.51 48.68 18.68 o -9 15 0 30.69 23.55 15.59 o -6 15 0 882.96 877.55 83.38 o -3 15 0 2.29 32.23 21.30 o -11 16 0 1487.13 1877.49 114.16 o -8 16 0 176.84 166.76 32.73 o -5 16 0 76.74 87.57 39.06 o -1 1 1 8767.47 7897.05 66.89 o -3 2 1 25645.33 24563.42 197.99 o 0 2 1 11211.91 10177.69 112.57 o -5 3 1 219.15 183.41 9.61 o -2 3 1 12405.97 11707.16 317.19 o 1 3 1 1457.95 1380.99 16.92 o -7 4 1 57.29 78.29 8.01 o -4 4 1 134.92 156.14 28.91 o -1 4 1 392.00 355.06 8.31 o 2 4 1 7186.09 7513.93 83.97 o -9 5 1 506.18 528.52 21.62 o -6 5 1 73.54 72.97 7.53 o -3 5 1 8737.88 8713.69 93.15 o 0 5 1 103.68 100.58 9.49 o 3 5 1 18.06 12.74 5.82 o -11 6 1 298.48 273.47 22.24 o -8 6 1 1579.11 1588.09 31.02 o -5 6 1 24679.53 25623.86 283.25 o -2 6 1 530.52 508.93 14.80 o 1 6 1 2.61 -0.50 4.42 o 4 6 1 698.85 709.80 21.91 o -13 7 1 23.69 36.41 14.30 o -10 7 1 3936.28 3744.89 58.09 o -7 7 1 592.94 610.15 27.65 o -4 7 1 4155.25 4532.66 53.51 o -1 7 1 86.99 93.60 8.68 o 2 7 1 676.97 735.61 23.84 o 5 7 1 1790.63 1660.13 59.77 o -15 8 1 866.25 866.70 43.55 o -12 8 1 1987.91 1883.06 65.49 o -9 8 1 5575.59 5601.09 83.72 o -6 8 1 1520.17 1714.74 35.79 o -3 8 1 1175.81 1131.20 25.34 o 0 8 1 2732.20 2694.50 55.70 o 3 8 1 1207.83 1049.98 37.65 o 6 8 1 0.15 -10.13 11.63 o -14 9 1 32.02 37.49 19.48 o -11 9 1 65.16 81.99 18.91 o -8 9 1 157.65 147.55 15.48 o -5 9 1 1576.37 1713.56 44.25 o -2 9 1 2662.90 2621.03 43.92 o 1 9 1 1783.33 1622.57 46.25 o 4 9 1 691.88 603.55 33.84 o 7 9 1 75.86 119.12 38.67 o -16 10 1 793.64 811.87 125.31 o -13 10 1 2.54 -0.74 15.25 o -10 10 1 126.19 119.61 26.82 o -7 10 1 136.15 121.04 13.10 o -4 10 1 219.98 199.64 14.49 o -1 10 1 932.79 958.38 44.26 o 2 10 1 129.20 88.41 16.80 o 5 10 1 250.84 241.53 35.43 o -15 11 1 14.66 27.78 20.06 o -12 11 1 1.78 -5.83 14.00 o -9 11 1 6.33 1.76 10.17 o -6 11 1 165.68 157.45 16.18 o -3 11 1 5234.24 5347.26 100.53 o 0 11 1 974.42 991.70 57.51 o 3 11 1 88.93 74.76 18.08 o -14 12 1 107.36 75.19 22.72 o -11 12 1 43.50 22.54 14.01 o -8 12 1 33.90 13.33 11.60 o -5 12 1 128.59 126.28 18.03 o -2 12 1 679.24 658.34 42.73 o 1 12 1 821.95 770.93 47.53 o -13 13 1 1409.93 1456.67 53.85 o -10 13 1 12.50 10.09 12.01 o -7 13 1 918.80 906.96 37.62 o -4 13 1 3.68 -2.33 15.09 o -1 13 1 812.24 858.34 40.12 o 2 13 1 12.41 -4.30 21.85 o -12 14 1 222.50 236.84 25.88 o -9 14 1 91.15 44.14 15.21 o -6 14 1 50.10 21.50 18.07 o -3 14 1 92.89 44.65 20.64 o 0 14 1 273.52 382.77 42.76 o -11 15 1 255.27 246.44 33.88 o -8 15 1 8.01 -4.95 12.31 o -5 15 1 2049.67 2171.64 139.06 o -2 15 1 11.22 -0.87 19.96 o -10 16 1 16.75 44.18 18.59 o -7 16 1 358.56 596.51 50.84 o 0 1 2 547.20 545.50 10.05 o -2 2 2 52200.20 47888.47 384.66 o 1 2 2 878.65 786.14 10.31 o -4 3 2 3249.75 3201.29 33.72 o -1 3 2 159.06 135.05 6.01 o 2 3 2 430.50 445.99 10.26 o -6 4 2 1345.62 1392.20 25.06 o -3 4 2 92.02 102.50 6.88 o 0 4 2 0.00 -2.88 2.88 o 3 4 2 4769.83 4993.11 62.23 o -8 5 2 1749.10 1766.55 35.20 o -5 5 2 447.76 425.28 17.42 o -2 5 2 1976.08 1984.37 26.58 o 1 5 2 1005.97 1013.55 19.20 o 4 5 2 949.86 1007.84 24.59 o -10 6 2 5593.06 5421.69 74.07 o -7 6 2 714.50 766.26 25.53 o -4 6 2 2971.19 3013.63 53.10 o -1 6 2 1148.18 1059.18 34.02 o 2 6 2 605.33 616.83 20.04 o 5 6 2 77.58 46.55 13.59 o -12 7 2 188.60 197.99 22.06 o -9 7 2 4316.58 4257.81 73.43 o -6 7 2 532.27 652.09 20.11 o -3 7 2 3090.13 3577.12 49.55 o 0 7 2 299.78 368.00 22.01 o 3 7 2 1.39 7.05 7.61 o 6 7 2 0.18 -10.90 10.90 o -14 8 2 7.12 2.15 12.76 o -11 8 2 1837.92 1753.71 117.11 o -8 8 2 319.29 313.41 16.95 o -5 8 2 12.22 3.82 7.69 o -2 8 2 2732.74 2756.03 43.02 o 1 8 2 1993.53 2074.74 42.27 o 4 8 2 14.60 37.22 13.83 o 7 8 2 150.83 157.85 32.79 o -16 9 2 217.36 218.02 33.91 o -13 9 2 319.98 339.49 54.89 o -10 9 2 7.72 11.49 13.56 o -7 9 2 0.03 -8.44 9.32 o -4 9 2 0.64 -3.65 5.65 o -1 9 2 119.73 130.99 12.66 o 2 9 2 389.63 421.39 26.89 o 5 9 2 60.62 51.80 18.42 o -15 10 2 138.96 192.13 30.18 o -12 10 2 3640.43 3649.32 98.24 o -9 10 2 0.37 -9.38 9.38 o -6 10 2 21.36 8.80 7.93 o -3 10 2 127.53 152.12 12.70 o 0 10 2 1864.90 1967.56 53.06 o 3 10 2 621.38 509.90 32.35 o 6 10 2 371.49 416.37 34.85 o -14 11 2 24.92 31.19 22.25 o -11 11 2 136.86 168.39 24.61 o -8 11 2 183.76 158.90 23.84 o -5 11 2 1.94 -4.75 7.99 o -2 11 2 239.10 184.63 20.54 o 1 11 2 290.98 254.87 24.58 o 4 11 2 4.30 -7.39 13.95 o -13 12 2 756.14 743.45 46.05 o -10 12 2 226.29 190.76 23.72 o -7 12 2 701.13 694.94 32.95 o -4 12 2 3064.71 3099.73 89.44 o -1 12 2 1052.06 982.85 40.25 o 2 12 2 28.51 35.49 16.43 o -12 13 2 88.16 74.33 17.50 o -9 13 2 13.21 5.16 11.67 o -6 13 2 29.89 49.39 14.68 o -3 13 2 127.64 101.25 66.04 o 0 13 2 2.33 1.58 14.23 o -14 14 2 1.76 27.23 17.31 o -11 14 2 156.97 155.29 21.73 o -8 14 2 100.65 86.44 17.94 o -5 14 2 1874.37 1923.78 74.28 o -2 14 2 3.91 -8.85 14.40 o -13 15 2 433.17 587.14 71.17 o -10 15 2 121.77 143.74 22.33 o -7 15 2 308.58 304.46 37.67 o -4 15 2 706.92 771.96 53.96 o -9 16 2 96.26 118.04 22.04 o -6 16 2 10.87 38.34 31.70 o 0 0 3 11275.18 10778.54 165.19 o 1 1 3 314.41 371.22 6.20 o -1 2 3 81354.90 73502.84 780.38 o 2 2 3 6087.00 6054.27 51.76 o -3 3 3 27386.76 26468.36 212.58 o 0 3 3 1319.95 1353.05 16.86 o 3 3 3 1949.99 1877.46 29.53 o -5 4 3 2914.20 2927.77 42.34 o -2 4 3 7526.69 7547.20 87.82 o 1 4 3 8.70 13.50 3.52 o 4 4 3 27.54 44.10 6.89 o -7 5 3 256.90 252.39 14.82 o -4 5 3 16066.09 16623.72 184.41 o -1 5 3 2.30 2.07 3.43 o 2 5 3 1661.94 1714.87 29.41 o 5 5 3 1333.58 1330.82 33.35 o -9 6 3 1613.83 1704.07 37.59 o -6 6 3 11.57 14.78 6.61 o -3 6 3 16462.57 17791.43 178.25 o 0 6 3 994.38 1093.07 20.50 o 3 6 3 228.72 247.73 13.78 o 6 6 3 895.40 888.80 43.25 o -11 7 3 1.67 -9.12 9.12 o -8 7 3 1793.18 1709.09 41.97 o -5 7 3 3698.37 3814.39 57.77 o -2 7 3 94.26 98.20 8.15 o 1 7 3 197.08 182.26 11.92 o 4 7 3 1874.21 1789.18 49.58 o 7 7 3 610.85 586.14 35.07 o -13 8 3 28.96 37.34 13.84 o -10 8 3 4265.52 4378.09 131.92 o -7 8 3 17.46 19.70 6.86 o -4 8 3 308.33 381.43 16.99 o -1 8 3 110.92 128.40 11.10 o 2 8 3 48.86 37.58 12.36 o 5 8 3 808.75 808.04 36.72 o 8 8 3 2.77 21.31 16.75 o -15 9 3 4.19 3.13 14.48 o -12 9 3 3516.59 3582.70 177.86 o -9 9 3 60.93 74.31 11.54 o -6 9 3 786.81 849.80 29.62 o -3 9 3 1766.85 1662.07 38.65 o 0 9 3 2159.29 2227.46 47.73 o 3 9 3 935.79 861.78 36.55 o 6 9 3 90.59 142.15 22.42 o -14 10 3 105.99 88.87 23.12 o -11 10 3 75.31 38.73 16.62 o -8 10 3 613.00 576.56 27.08 o -5 10 3 626.76 646.75 28.21 o -2 10 3 10429.41 10839.57 167.83 o 1 10 3 1031.96 966.31 55.96 o 4 10 3 49.99 50.49 16.01 o -13 11 3 348.94 311.10 33.55 o -10 11 3 11.25 12.16 13.07 o -7 11 3 1069.50 969.29 35.08 o -4 11 3 156.71 160.76 28.66 o -1 11 3 314.47 349.55 33.51 o 2 11 3 339.50 290.73 27.08 o -15 12 3 56.70 45.09 22.31 o -12 12 3 0.00 18.26 15.43 o -9 12 3 76.68 81.51 15.77 o -6 12 3 2.12 -2.57 10.43 o -3 12 3 1.16 -0.51 24.56 o 0 12 3 17.21 5.64 12.59 o 3 12 3 54.52 40.85 18.42 o -14 13 3 4085.58 4863.78 198.41 o -11 13 3 24.26 6.76 12.30 o -8 13 3 936.55 810.13 63.95 o -5 13 3 0.87 -4.42 15.52 o -2 13 3 600.42 504.26 57.13 o 1 13 3 106.91 82.95 20.12 o -13 14 3 41.49 29.27 24.90 o -10 14 3 281.38 234.70 25.51 o -7 14 3 29.66 90.20 23.03 o -4 14 3 152.50 141.70 56.33 o -1 14 3 718.60 682.54 40.27 o -12 15 3 101.72 157.38 31.19 o -9 15 3 25.48 30.19 15.61 o -6 15 3 1126.18 1164.59 61.16 o -3 15 3 52.15 23.91 16.97 o -8 16 3 48.48 51.55 29.69 o -1 1 4 36495.82 34685.21 305.25 o -3 2 4 2185.71 2221.02 21.82 o 0 2 4 12845.15 12567.19 112.19 o -5 3 4 4431.05 4671.77 59.07 o -2 3 4 127.54 142.53 8.05 o 1 3 4 494.03 492.70 15.23 o -7 4 4 4.56 -4.81 4.81 o -4 4 4 216.47 203.97 11.16 o -1 4 4 3846.63 3957.10 45.78 o 2 4 4 807.61 877.03 17.10 o -9 5 4 6.05 12.83 7.57 o -6 5 4 2775.32 3108.96 42.05 o -3 5 4 42681.13 44046.34 1031.42 o 0 5 4 4361.57 4522.74 54.67 o 3 5 4 16.11 13.03 5.45 o -11 6 4 882.05 809.05 32.68 o -8 6 4 115.15 118.47 14.11 o -5 6 4 4063.94 4257.16 58.57 o -2 6 4 370.12 390.18 10.60 o 1 6 4 1.51 1.62 4.84 o 4 6 4 569.89 533.08 19.52 o -13 7 4 142.08 183.07 21.81 o -10 7 4 5008.00 5129.74 92.14 o -7 7 4 365.82 359.81 18.65 o -4 7 4 2680.35 2818.11 46.50 o -1 7 4 1843.09 1736.72 33.39 o 2 7 4 171.22 198.69 23.16 o 5 7 4 1672.81 1561.62 48.31 o -15 8 4 174.19 168.18 24.19 o -12 8 4 2082.32 2050.10 74.95 o -9 8 4 152.90 173.11 17.03 o -6 8 4 6504.49 6828.46 93.29 o -3 8 4 2064.18 2235.10 44.38 o 0 8 4 1483.40 1449.06 29.53 o 3 8 4 5851.50 5700.45 103.40 o 6 8 4 195.44 239.90 25.89 o -14 9 4 352.54 395.28 30.71 o -11 9 4 273.51 301.74 28.21 o -8 9 4 139.84 158.21 20.81 o -5 9 4 261.35 314.94 17.25 o -2 9 4 670.48 698.29 29.34 o 1 9 4 1313.52 1222.52 40.24 o 4 9 4 1255.49 1197.86 65.23 o 7 9 4 1.19 -7.16 14.59 o -16 10 4 538.30 682.65 80.32 o -13 10 4 281.40 242.04 29.39 o -10 10 4 111.31 113.41 19.30 o -7 10 4 1375.65 1347.13 34.79 o -4 10 4 607.19 577.28 29.35 o -1 10 4 3814.08 3818.14 68.50 o 2 10 4 50.99 63.53 15.88 o 5 10 4 20.26 3.31 23.88 o -15 11 4 134.83 112.83 36.95 o -12 11 4 114.26 142.95 24.53 o -9 11 4 313.03 222.10 24.49 o -6 11 4 5.54 6.85 8.52 o -3 11 4 270.79 258.97 23.68 o 0 11 4 652.87 685.95 34.74 o 3 11 4 18.53 4.79 13.79 o -14 12 4 1511.81 1648.59 108.23 o -11 12 4 42.58 70.38 19.27 o -8 12 4 36.81 11.57 10.59 o -5 12 4 23.28 15.90 15.41 o -2 12 4 1926.00 1854.39 51.19 o 1 12 4 84.19 110.18 19.63 o -10 13 4 69.67 52.60 15.11 o -7 13 4 22.40 17.28 12.94 o -4 13 4 536.37 516.21 41.80 o -1 13 4 80.33 76.34 18.16 o -12 14 4 268.10 278.22 36.70 o -9 14 4 359.85 303.43 27.20 o -6 14 4 1315.14 1509.62 66.08 o -3 14 4 269.02 339.08 29.51 o 0 14 4 73.15 50.40 31.58 o -11 15 4 37.19 28.69 21.42 o -8 15 4 415.44 508.07 50.36 o -5 15 4 412.80 443.08 44.39 o -10 16 4 53.44 53.34 34.45 o -7 16 4 2145.82 2661.60 185.83 o 0 1 5 823.55 818.98 11.48 o -2 2 5 16021.95 15598.64 152.17 o 1 2 5 4038.01 4193.23 43.16 o -4 3 5 2975.55 2957.20 35.82 o -1 3 5 6610.05 6256.77 67.06 o 2 3 5 23.81 20.47 4.24 o -6 4 5 0.50 -0.01 4.03 o -3 4 5 4084.22 3924.92 47.15 o 0 4 5 165.27 150.25 6.69 o 3 4 5 1625.95 1693.35 38.14 o -8 5 5 7.45 15.36 6.70 o -5 5 5 2404.00 2574.11 38.57 o -2 5 5 14.64 4.95 4.86 o 1 5 5 1010.87 995.63 20.75 o 4 5 5 126.34 117.23 15.71 o -10 6 5 2045.03 2069.74 44.66 o -7 6 5 48.02 64.46 8.70 o -4 6 5 15452.11 17310.38 193.35 o -1 6 5 65.39 77.27 6.05 o 2 6 5 189.55 212.89 16.42 o 5 6 5 2411.31 2440.26 58.74 o -12 7 5 824.02 863.42 36.41 o -9 7 5 7483.05 7287.92 102.40 o -6 7 5 50.83 83.36 22.58 o -3 7 5 73.48 83.20 11.98 o 0 7 5 165.98 166.62 10.24 o 3 7 5 262.80 282.01 17.88 o 6 7 5 228.20 217.13 23.15 o -14 8 5 49.85 46.28 16.50 o -11 8 5 242.74 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