#------------------------------------------------------------------------------ #$Date: 2019-12-17 23:43:01 +0200 (Tue, 17 Dec 2019) $ #$Revision: 245270 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/00/3500087.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500087 _publ_author_name 'Thierry Maris' _chemical_formula_sum 'C8 H20 N Br' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 12.0127 _cell_length_b 12.0127 _cell_length_c 35.1627 _exptl_crystal_F_000 1980.00 _reflns_d_resolution_high 0.8057 _cod_data_source_file c2nbr.fcf _cod_data_source_block c2nbr _shelx_title ' C2NBr in R-3c #167' _shelx_refln_list_code 4 _shelx_f_calc_maximum 732.69 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'y, x, -z+1/2' '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-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'y+2/3, x+1/3, -z+5/6' '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+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' 'y+1/3, x+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-y, -x, z-1/2' '-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+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-y+2/3, -x+1/3, z-1/6' '-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+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' '-y+1/3, -x+2/3, z+1/6' 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 41294.37 46254.13 744.66 o 0 3 0 536832.56 423585.69 7896.13 o -2 4 0 221494.77 218483.70 3354.14 o -1 5 0 97917.33 100553.07 1111.92 o -3 6 0 365947.88 392713.84 6236.06 o 0 6 0 185247.03 201313.08 3466.66 o -2 7 0 101295.29 97631.68 1214.70 o -4 8 0 52010.75 54091.29 1022.97 o -1 8 0 62739.85 61171.63 838.52 o -3 9 0 112808.20 109431.90 1201.58 o 0 9 0 90016.93 88773.52 1904.65 o -5 10 0 58624.97 53716.98 949.53 o -2 10 0 46379.32 47352.27 782.66 o -4 11 0 33520.96 33011.80 514.37 o -1 11 0 24486.43 25861.57 451.33 o -6 12 0 47309.92 49760.11 1134.12 o -3 12 0 40409.86 42477.74 679.83 o 0 12 0 35228.02 37135.08 978.85 o -5 13 0 29207.49 31219.13 518.12 o -2 13 0 14614.01 14849.68 276.41 o -7 14 0 8265.27 7967.51 209.19 o -4 14 0 9565.77 9017.00 180.39 o -2 3 1 3.14 40.28 2.59 o -1 4 1 14040.46 14758.28 164.31 o -3 5 1 3893.43 4164.02 48.68 o -5 6 1 6841.31 7941.91 95.04 o -2 6 1 205.29 221.74 5.73 o -4 7 1 5927.46 6206.17 73.78 o -1 7 1 51.50 51.09 4.87 o -6 8 1 970.10 1122.68 27.08 o -3 8 1 250.34 244.85 10.09 o -8 9 1 8580.66 7877.61 92.42 o -5 9 1 22.82 25.83 6.94 o -2 9 1 616.51 760.44 17.49 o -7 10 1 932.67 847.45 28.61 o -4 10 1 375.52 331.94 19.80 o -1 10 1 12.93 41.71 17.46 o -9 11 1 634.82 536.88 21.43 o -6 11 1 3.83 8.16 12.06 o -3 11 1 45.58 48.30 12.87 o -11 12 1 470.02 449.49 23.06 o -8 12 1 33.56 21.93 12.03 o -5 12 1 427.68 349.70 16.81 o -2 12 1 304.95 262.65 16.42 o -10 13 1 178.02 164.79 13.49 o -7 13 1 482.97 487.04 19.61 o -4 13 1 443.49 414.01 23.04 o -1 13 1 223.05 208.99 12.58 o -9 14 1 1.89 12.12 10.01 o -6 14 1 27.93 4.31 12.78 o -3 14 1 83.44 67.49 12.95 o 0 1 2 1162.59 1117.27 17.66 o -2 2 2 1864.04 1643.93 29.80 o -1 3 2 14887.08 14718.32 160.66 o -3 4 2 1501.43 1627.70 19.66 o 0 4 2 52.77 110.11 5.31 o -5 5 2 11004.00 11631.04 212.31 o -2 5 2 18352.33 17991.46 200.32 o -4 6 2 642.29 706.59 10.80 o -1 6 2 369.47 435.32 8.73 o -6 7 2 1996.78 1741.38 28.38 o -3 7 2 321.73 252.22 7.59 o 0 7 2 3411.89 3351.41 73.84 o -8 8 2 830.58 939.72 24.85 o -5 8 2 1966.74 1969.88 31.14 o -2 8 2 2259.19 2147.11 33.05 o -7 9 2 560.49 494.06 14.83 o -4 9 2 1507.51 1277.95 21.46 o -1 9 2 332.72 284.67 10.59 o -9 10 2 652.41 629.21 24.28 o -6 10 2 63.84 61.10 12.30 o -3 10 2 1136.16 1017.30 32.86 o 0 10 2 4223.89 4120.56 127.31 o -11 11 2 60.11 115.32 23.18 o -8 11 2 321.94 397.42 20.01 o -5 11 2 287.20 246.52 15.27 o -2 11 2 154.62 114.58 13.10 o -10 12 2 44.85 37.95 13.74 o -7 12 2 1551.42 1545.56 40.68 o -4 12 2 462.16 537.33 20.35 o -1 12 2 43.82 46.43 16.48 o -12 13 2 1.30 11.36 9.08 o -9 13 2 0.45 18.84 10.47 o -6 13 2 25.08 27.68 11.69 o -3 13 2 779.26 741.39 34.33 o -11 14 2 36.21 53.27 11.56 o -8 14 2 5.74 10.81 10.53 o -5 14 2 54.81 66.97 10.22 o -1 2 3 65997.61 62709.36 703.13 o -2 4 3 28480.78 28358.18 315.85 o -4 5 3 1916.07 1574.86 22.36 o -1 5 3 837.19 1185.88 17.71 o -3 6 3 7805.93 7704.01 89.51 o -5 7 3 4125.63 3988.50 52.00 o -2 7 3 1541.67 1822.91 26.59 o -7 8 3 8350.60 8393.86 122.91 o -4 8 3 99.39 60.26 5.44 o -1 8 3 1951.62 2413.39 39.99 o -6 9 3 15.08 11.27 6.49 o -3 9 3 55.40 37.86 7.24 o -8 10 3 1038.23 875.86 30.20 o -5 10 3 615.86 577.90 19.87 o -2 10 3 157.43 184.30 14.78 o -10 11 3 69.16 64.52 13.47 o -7 11 3 91.64 85.81 12.29 o -4 11 3 68.75 71.14 12.50 o -1 11 3 346.74 374.63 19.44 o -9 12 3 455.56 404.39 27.71 o -6 12 3 858.03 1021.00 28.02 o -3 12 3 118.08 173.76 12.92 o -11 13 3 856.38 828.65 23.94 o -8 13 3 694.50 807.42 32.12 o -5 13 3 343.33 398.83 23.17 o -2 13 3 339.34 368.26 17.00 o -10 14 3 846.77 945.25 28.37 o -7 14 3 220.59 234.41 15.11 o -4 14 3 869.61 859.56 24.61 o -1 1 4 7013.42 6592.64 100.07 o 0 2 4 205.55 237.08 7.60 o -2 3 4 23424.31 23521.56 259.03 o -4 4 4 13416.66 13899.94 231.64 o -1 4 4 3937.39 3755.01 44.69 o -3 5 4 13437.28 13495.66 150.63 o 0 5 4 12571.57 12342.28 216.13 o -5 6 4 206.76 204.82 9.75 o -2 6 4 81.42 101.12 8.40 o -7 7 4 16328.54 16159.61 311.06 o -4 7 4 3153.32 3152.94 40.04 o -1 7 4 10351.04 10453.64 136.74 o -6 8 4 4547.43 4629.86 75.00 o -3 8 4 3846.54 3657.64 52.01 o 0 8 4 1002.70 915.46 26.02 o -8 9 4 20.42 38.51 9.21 o -5 9 4 3452.34 3000.56 39.26 o -2 9 4 159.86 154.17 7.83 o -10 10 4 10483.53 10567.34 241.59 o -7 10 4 5986.28 5444.81 98.22 o -4 10 4 3400.31 3117.81 66.23 o -1 10 4 4305.42 4334.22 94.62 o -9 11 4 456.27 465.50 20.55 o -6 11 4 105.16 134.08 14.02 o -3 11 4 1067.56 1095.39 28.48 o 0 11 4 45.02 108.23 21.11 o -11 12 4 39.40 48.71 10.67 o -8 12 4 961.47 1009.39 37.68 o -5 12 4 2513.37 2365.01 46.41 o -2 12 4 1320.72 1181.04 33.70 o -10 13 4 3249.24 3365.26 70.48 o -7 13 4 1554.76 1512.13 36.78 o -4 13 4 1321.18 1409.08 31.66 o -1 13 4 1141.67 1116.30 29.84 o -9 14 4 242.82 262.77 14.79 o -6 14 4 233.92 270.36 15.29 o -3 14 4 88.50 66.61 14.49 o -1 3 5 26.84 -2.10 2.10 o -3 4 5 3262.37 3705.51 42.45 o -2 5 5 1125.05 1264.48 16.88 o -4 6 5 162.39 220.39 7.06 o -1 6 5 6092.36 7085.27 88.81 o -6 7 5 189.89 199.54 7.48 o -3 7 5 2143.36 2327.36 31.88 o -5 8 5 69.12 80.33 7.43 o -2 8 5 39.40 49.24 6.16 o -7 9 5 180.89 176.24 8.53 o -4 9 5 0.28 19.49 5.71 o -1 9 5 6705.11 6153.81 105.85 o -9 10 5 1.90 31.81 12.79 o -6 10 5 39.73 53.09 12.71 o -3 10 5 1894.17 1654.63 36.82 o -8 11 5 5.01 0.38 12.31 o -5 11 5 127.44 124.41 13.08 o -2 11 5 171.63 115.84 14.72 o -10 12 5 4.85 2.26 10.47 o -7 12 5 550.86 613.59 26.24 o -4 12 5 39.73 35.70 12.64 o -1 12 5 89.82 87.69 12.09 o -12 13 5 39.42 38.82 11.15 o -9 13 5 96.07 78.04 14.21 o -6 13 5 744.70 741.71 21.65 o -3 13 5 56.32 75.53 12.67 o -11 14 5 25.91 20.56 11.49 o -8 14 5 22.11 21.74 10.88 o -5 14 5 5.01 8.11 8.78 o 0 0 6 20196.14 22174.56 780.76 o -1 2 6 300309.25 283987.34 3303.55 o -3 3 6 333522.34 346357.66 5263.98 o 0 3 6 418851.31 400268.81 7979.24 o -2 4 6 99402.40 101010.80 1135.01 o -4 5 6 146359.98 155712.28 1845.82 o -1 5 6 139475.55 146459.48 1675.53 o -6 6 6 123183.14 125724.95 2362.06 o -3 6 6 108322.26 108448.16 1290.69 o 0 6 6 132733.84 130799.38 2255.51 o -5 7 6 105930.46 104400.99 1297.24 o -2 7 6 91262.93 92912.18 1182.54 o -7 8 6 67816.91 67626.74 875.44 o -4 8 6 85629.36 86568.70 1151.31 o -1 8 6 64506.46 63948.85 843.96 o -9 9 6 40403.51 40170.90 877.55 o -6 9 6 60990.06 57438.42 659.17 o -3 9 6 78907.23 73861.95 729.45 o 0 9 6 50417.89 51311.77 1147.64 o -8 10 6 46190.11 44167.48 745.15 o -5 10 6 51870.79 49647.05 714.83 o -2 10 6 39637.09 38741.98 556.85 o -10 11 6 29355.95 30385.97 470.63 o -7 11 6 33633.08 35502.33 587.37 o -4 11 6 28387.54 29429.78 422.59 o -1 11 6 24875.42 25720.46 426.97 o -12 12 6 17711.35 17243.88 399.39 o -9 12 6 31787.05 33091.94 551.61 o -6 12 6 38651.05 38656.63 569.30 o -3 12 6 38348.23 39686.63 582.24 o 0 12 6 19748.97 20674.19 551.03 o -11 13 6 14028.46 14179.18 267.96 o -8 13 6 14594.63 15334.13 280.39 o -5 13 6 15301.05 15651.92 261.93 o -2 13 6 16482.56 16700.53 375.75 o -10 14 6 17348.24 17594.66 346.89 o -7 14 6 21070.42 21637.51 428.76 o -4 14 6 13621.57 13321.37 258.02 o -2 3 7 6914.46 6837.95 78.14 o -1 4 7 685.41 765.04 11.36 o -3 5 7 4404.90 4818.50 57.42 o -5 6 7 2622.79 2708.14 35.81 o -2 6 7 904.38 1104.16 16.14 o -4 7 7 1953.89 2109.08 32.45 o -1 7 7 2041.28 2336.37 35.02 o -6 8 7 976.21 1068.85 20.43 o -3 8 7 43.62 75.11 6.34 o -8 9 7 4393.07 3930.30 68.18 o -5 9 7 280.48 329.17 9.80 o -2 9 7 23.57 33.84 7.11 o -7 10 7 440.89 336.51 23.70 o -4 10 7 72.64 112.54 12.91 o -1 10 7 7.36 7.46 11.50 o -9 11 7 69.89 55.07 12.52 o -6 11 7 25.59 21.87 12.19 o -3 11 7 415.08 430.62 19.50 o -11 12 7 39.04 40.64 11.48 o -8 12 7 123.92 152.97 15.40 o -5 12 7 254.20 257.98 15.57 o -2 12 7 707.17 787.25 22.84 o -10 13 7 497.94 575.88 19.54 o -7 13 7 13.15 -0.97 9.91 o -4 13 7 49.57 34.59 10.16 o -1 13 7 222.29 227.88 16.13 o -9 14 7 40.99 34.16 10.70 o -6 14 7 20.20 29.60 11.42 o 0 1 8 5272.73 5577.80 90.14 o -2 2 8 107247.80 110427.11 1628.11 o -1 3 8 2832.04 2437.52 28.26 o -3 4 8 14507.90 14094.74 157.13 o 0 4 8 10449.13 11066.03 184.48 o -5 5 8 12846.12 14227.33 238.25 o -2 5 8 6581.45 6550.23 75.99 o -4 6 8 7638.02 7064.03 85.03 o -1 6 8 17284.54 16514.16 203.01 o -6 7 8 1559.80 1400.08 23.69 o -3 7 8 8875.82 8442.31 108.26 o 0 7 8 1182.80 1335.06 36.07 o -8 8 8 9002.21 9033.05 130.95 o -5 8 8 10192.06 10071.36 138.62 o -2 8 8 4002.24 3792.51 58.83 o -7 9 8 6960.39 6071.06 69.64 o -4 9 8 1247.28 1160.34 19.18 o -1 9 8 6379.82 5891.35 98.49 o -9 10 8 553.05 484.19 18.20 o -6 10 8 1927.68 1935.58 52.90 o -3 10 8 1236.66 1247.06 29.45 o 0 10 8 147.04 197.14 20.87 o -11 11 8 1254.49 1249.56 58.22 o -8 11 8 3144.85 3282.14 78.02 o -5 11 8 9086.71 8770.07 131.97 o -2 11 8 4649.19 4549.16 88.64 o -10 12 8 2642.99 2808.22 57.09 o -7 12 8 306.24 328.76 18.30 o -4 12 8 761.27 738.50 25.43 o -1 12 8 1605.33 1641.24 35.97 o -12 13 8 942.60 928.14 47.93 o -9 13 8 711.09 678.34 23.94 o -6 13 8 737.52 797.96 22.40 o -3 13 8 258.82 262.18 13.89 o -8 14 8 1499.15 1541.39 40.42 o -5 14 8 1864.75 1820.29 42.52 o -1 2 9 1582.61 1405.95 17.49 o -2 4 9 284.14 229.63 7.72 o -4 5 9 1692.67 1778.90 25.50 o -1 5 9 16.74 -3.30 4.27 o -3 6 9 1513.59 1795.62 24.54 o -5 7 9 0.08 24.86 5.34 o -2 7 9 23.69 21.08 4.76 o -7 8 9 6654.78 6409.84 69.27 o -4 8 9 125.27 130.92 7.60 o -1 8 9 1369.85 1236.49 20.05 o -6 9 9 1625.21 1317.33 21.89 o -3 9 9 641.49 599.19 17.13 o -8 10 9 31.38 39.71 13.83 o -5 10 9 81.57 62.71 13.59 o -2 10 9 0.02 26.08 12.08 o -10 11 9 375.76 337.91 16.10 o -7 11 9 170.13 156.48 14.58 o -4 11 9 441.89 415.32 18.26 o -1 11 9 744.91 696.12 22.61 o -9 12 9 14.44 9.68 11.72 o -6 12 9 5.93 5.90 11.93 o -3 12 9 57.68 43.97 10.73 o -11 13 9 63.32 55.23 10.54 o -8 13 9 53.58 84.31 12.22 o -5 13 9 16.19 28.21 9.74 o -2 13 9 75.36 64.94 14.02 o -10 14 9 322.34 366.29 19.49 o -7 14 9 284.81 253.64 15.58 o -4 14 9 150.45 162.92 13.33 o -1 1 10 53831.98 56688.47 839.21 o 0 2 10 104051.47 107889.67 1538.91 o -2 3 10 25629.47 24540.90 261.15 o -4 4 10 25039.07 25051.68 372.23 o -1 4 10 26828.64 27437.23 320.02 o -3 5 10 45397.20 46798.32 533.76 o 0 5 10 41433.93 43068.72 773.76 o -5 6 10 31001.51 30389.60 395.17 o -2 6 10 33212.22 31887.65 366.47 o -7 7 10 12895.06 13058.35 268.37 o -4 7 10 28029.02 27451.80 350.77 o -1 7 10 7807.18 7651.90 109.40 o -6 8 10 10502.08 10137.34 113.33 o -3 8 10 20392.96 20773.22 295.69 o 0 8 10 30025.34 29361.75 445.62 o -8 9 10 18251.83 17600.25 244.53 o -5 9 10 9520.38 8804.06 99.51 o -2 9 10 19026.94 17590.96 265.94 o -10 10 10 6384.79 6433.35 132.63 o -7 10 10 14213.63 14604.02 228.28 o -4 10 10 10243.53 10234.20 149.27 o -1 10 10 4720.93 4920.96 121.74 o -9 11 10 4653.36 4820.80 89.53 o -6 11 10 11457.68 11863.51 195.65 o -3 11 10 7266.73 7425.16 112.41 o 0 11 10 6672.95 7035.89 170.79 o -11 12 10 5415.96 5529.88 94.61 o -8 12 10 6027.37 6383.21 116.42 o -5 12 10 7370.25 7401.11 120.52 o -2 12 10 7510.78 7605.83 124.86 o -10 13 10 5187.55 5352.57 147.31 o -7 13 10 5721.41 6061.86 111.53 o -4 13 10 3763.46 3781.46 71.90 o -1 13 10 3168.80 3113.89 89.18 o -9 14 10 2683.31 2594.47 62.55 o -6 14 10 2520.08 2535.26 55.40 o -1 3 11 4530.02 4619.65 53.37 o -3 4 11 4585.61 4701.09 57.78 o -2 5 11 141.76 152.78 5.37 o -4 6 11 5448.60 5945.19 77.24 o -1 6 11 2444.76 2414.74 34.92 o -6 7 11 2987.70 3235.50 49.91 o -3 7 11 18.49 5.02 4.67 o -5 8 11 121.19 147.57 7.90 o -2 8 11 226.83 201.86 8.53 o -7 9 11 450.10 423.63 18.30 o -4 9 11 53.69 24.92 7.14 o -1 9 11 2816.09 2717.93 50.58 o -9 10 11 385.40 423.69 17.75 o -6 10 11 40.18 10.77 13.40 o -3 10 11 1521.69 1443.94 32.76 o -8 11 11 137.69 138.44 19.79 o -5 11 11 69.70 74.00 15.41 o -2 11 11 1.04 -5.33 10.75 o -10 12 11 9.32 5.89 10.37 o -7 12 11 977.19 932.39 33.12 o -4 12 11 3.74 24.13 10.15 o -1 12 11 169.32 200.01 18.28 o -9 13 11 47.66 48.37 11.01 o -6 13 11 297.34 262.69 14.50 o -3 13 11 181.82 226.62 12.46 o -8 14 11 745.87 754.40 24.08 o -5 14 11 0.00 11.49 10.27 o 0 0 12 488111.94 522975.84 15460.11 o -1 2 12 64285.29 63587.92 685.64 o -3 3 12 175463.81 186508.97 2744.36 o 0 3 12 119748.13 127505.71 1937.14 o -2 4 12 106444.01 112227.80 1252.43 o -4 5 12 50124.91 49849.04 548.33 o -1 5 12 55283.58 56344.88 686.06 o -6 6 12 103831.12 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