#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/30/2233053.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_2233053_Fobs loop_ _publ_author_name 'Moroz, Yurii S.' 'Takase, Michael K.' 'M\"uller, Peter' 'Rybak-Akimova, Elena V.' _publ_section_title ; Tris{2-[(2,6-dimethylphenyl)amino]ethyl}amine ; _journal_coeditor_code ZL2430 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3421 _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 14.2880 _cell_length_b 14.2880 _cell_length_c 22.3811 _exptl_crystal_F_000 1500.00 _reflns_d_resolution_high 0.6988 _[local]_cod_data_source_file zl2430Isup2.hkl _[local]_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 338.04 _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 6346.34 6258.92 64.90 o 0 3 0 428.28 386.45 5.25 o -2 4 0 120.45 136.50 3.91 o -4 5 0 5197.16 5620.81 38.31 o -1 5 0 2571.27 2505.10 20.32 o -3 6 0 20872.80 22679.89 155.42 o 0 6 0 839.88 793.92 10.27 o -5 7 0 6102.84 6959.03 51.78 o -2 7 0 338.78 374.67 6.71 o -7 8 0 3257.69 3511.32 30.11 o -4 8 0 7846.40 8906.41 65.38 o -1 8 0 326.00 366.04 8.32 o -6 9 0 102.51 185.29 6.27 o -3 9 0 1828.18 1935.50 20.27 o 0 9 0 1737.51 1810.77 21.05 o -8 10 0 10.69 15.79 4.15 o -5 10 0 892.29 980.55 15.80 o -2 10 0 34.23 10.95 4.95 o -10 11 0 249.64 213.68 8.57 o -7 11 0 897.27 842.73 14.45 o -4 11 0 0.12 1.68 4.30 o -1 11 0 18252.64 17332.36 132.18 o -9 12 0 1422.92 1201.06 15.90 o -6 12 0 634.31 658.08 11.73 o -3 12 0 10054.81 9616.94 88.08 o 0 12 0 240.83 227.42 9.61 o -11 13 0 1474.55 1481.07 22.73 o -8 13 0 917.11 874.62 14.36 o -5 13 0 0.00 9.47 5.45 o -2 13 0 0.06 -5.86 5.86 o -13 14 0 451.14 475.27 14.15 o -10 14 0 160.66 160.45 9.78 o -7 14 0 806.49 768.69 18.54 o -4 14 0 641.29 650.89 19.10 o -1 14 0 1710.96 1677.20 29.44 o -12 15 0 11.65 28.10 7.65 o -9 15 0 123.81 118.38 8.93 o -6 15 0 81.28 41.67 8.30 o -3 15 0 129.09 119.94 11.99 o 0 15 0 1274.41 1318.12 29.78 o -14 16 0 1807.61 1827.78 47.78 o -11 16 0 109.43 117.34 10.27 o -8 16 0 0.27 51.42 9.23 o -5 16 0 519.53 530.38 22.28 o -2 16 0 250.86 235.51 17.00 o -16 17 0 157.77 143.72 18.35 o -13 17 0 265.05 333.29 20.02 o -10 17 0 11.28 9.19 8.33 o -7 17 0 293.71 240.43 14.05 o -4 17 0 1541.57 1551.50 30.68 o -1 17 0 1226.12 1186.14 38.09 o -15 18 0 991.58 1074.99 55.44 o -12 18 0 1566.56 1523.57 34.28 o -9 18 0 13.68 111.44 12.69 o -6 18 0 21.70 30.01 9.52 o -3 18 0 51.57 35.55 11.88 o -14 19 0 130.04 161.12 19.15 o -11 19 0 100.59 108.49 13.95 o -8 19 0 75.26 81.96 14.71 o -5 19 0 703.59 680.93 24.57 o -13 20 0 562.73 616.89 27.04 o -10 20 0 2.63 54.22 12.46 o -7 20 0 11.82 15.58 12.92 o -1 1 1 3406.26 3133.19 45.57 o -3 2 1 14820.95 15007.48 153.07 o 0 2 1 4216.14 4088.16 32.76 o -5 3 1 5849.55 6308.23 51.08 o -2 3 1 5681.79 5868.40 51.06 o 1 3 1 4.06 -1.12 2.33 o -7 4 1 3600.86 4193.42 33.64 o -4 4 1 34762.75 34609.68 233.29 o -1 4 1 11333.75 10781.32 69.20 o 2 4 1 19566.74 20842.42 143.59 o -9 5 1 4978.42 5439.76 43.67 o -6 5 1 2.02 6.80 3.25 o -3 5 1 133.11 190.68 4.87 o 0 5 1 6.28 -2.20 2.53 o 3 5 1 10567.05 11186.18 81.30 o -11 6 1 410.69 441.55 9.34 o -8 6 1 540.08 703.11 10.36 o -5 6 1 4473.65 4596.81 34.40 o -2 6 1 8417.47 9332.54 66.96 o 1 6 1 230.40 180.38 5.04 o 4 6 1 13.44 0.68 4.14 o -13 7 1 40.76 19.32 5.70 o -10 7 1 456.33 430.39 10.00 o -7 7 1 1107.33 1146.73 13.10 o -4 7 1 9916.29 11155.68 79.41 o -1 7 1 3022.99 2868.01 25.29 o 2 7 1 2035.01 2025.73 19.18 o 5 7 1 1193.80 888.43 13.67 o -15 8 1 1320.18 1297.12 25.40 o -12 8 1 612.80 473.40 12.72 o -9 8 1 3499.22 3444.32 30.54 o -6 8 1 152.61 164.98 5.68 o -3 8 1 3286.51 3310.91 27.86 o 0 8 1 36.29 22.55 3.84 o 3 8 1 1485.05 1578.82 20.01 o 6 8 1 644.32 566.90 19.06 o -17 9 1 546.69 588.19 23.30 o -14 9 1 209.58 200.50 11.46 o -11 9 1 1544.62 1477.76 20.60 o -8 9 1 1276.19 1205.12 14.64 o -5 9 1 39.33 52.06 4.19 o -2 9 1 12.24 44.10 4.92 o 1 9 1 1993.97 1939.30 21.31 o 4 9 1 35.99 53.58 5.52 o 7 9 1 2579.01 2383.25 32.26 o -19 10 1 121.36 72.91 12.69 o -16 10 1 152.24 138.62 12.34 o -13 10 1 72.48 96.42 8.34 o -10 10 1 3865.33 3839.31 36.88 o -7 10 1 10014.56 10456.91 74.25 o -4 10 1 2423.57 2434.89 23.53 o -1 10 1 504.45 499.27 14.21 o 2 10 1 5427.67 5183.88 45.51 o 5 10 1 3.07 2.37 6.20 o 8 10 1 5.71 -8.56 9.36 o -18 11 1 668.66 723.52 29.64 o -15 11 1 635.85 699.52 22.63 o -12 11 1 2727.47 2666.14 31.62 o -9 11 1 704.81 713.29 12.26 o -6 11 1 1090.00 975.95 14.94 o -3 11 1 241.77 272.41 9.71 o 0 11 1 19221.77 18332.70 139.71 o 3 11 1 675.87 623.45 14.28 o 6 11 1 27.61 28.48 8.52 o 9 11 1 1413.50 1496.51 47.61 o -20 12 1 1462.37 1457.40 44.86 o -17 12 1 238.01 244.25 14.56 o -14 12 1 1.21 -6.18 6.95 o -11 12 1 207.93 178.16 8.61 o -8 12 1 727.48 675.55 12.17 o -5 12 1 1707.81 1487.33 19.40 o -2 12 1 1563.61 1537.21 23.33 o 1 12 1 3916.49 3801.52 39.31 o 4 12 1 86.76 91.78 9.86 o 7 12 1 686.49 796.40 29.01 o -19 13 1 222.00 270.50 18.92 o -16 13 1 60.23 59.64 11.74 o -13 13 1 3820.00 3702.42 41.43 o -10 13 1 2112.54 1986.27 26.73 o -7 13 1 305.36 182.95 8.84 o -4 13 1 3916.79 3700.62 45.32 o -1 13 1 1559.42 1558.85 25.45 o 2 13 1 31.81 41.62 10.37 o 5 13 1 208.01 183.15 17.03 o -18 14 1 138.42 181.13 15.68 o -15 14 1 1434.37 1401.45 30.46 o -12 14 1 299.49 302.62 11.72 o -9 14 1 5529.40 4627.87 47.38 o -6 14 1 11.99 16.10 6.96 o -3 14 1 88.76 107.60 10.87 o 0 14 1 196.40 210.30 12.78 o 3 14 1 384.25 441.56 26.36 o -17 15 1 0.33 -4.01 10.26 o -14 15 1 4.12 18.95 8.58 o -11 15 1 83.65 82.93 8.23 o -8 15 1 570.66 501.83 16.07 o -5 15 1 175.44 187.78 12.38 o -2 15 1 80.75 57.86 10.14 o 1 15 1 1767.40 1893.23 41.10 o 4 15 1 10.47 23.71 14.47 o -19 16 1 56.45 63.88 14.33 o -16 16 1 32.83 26.71 12.13 o -13 16 1 18.19 33.47 9.95 o -10 16 1 1794.22 1694.10 30.61 o -7 16 1 105.07 84.96 12.04 o -4 16 1 337.38 374.53 22.55 o -1 16 1 141.57 115.99 14.71 o 2 16 1 143.55 143.76 19.26 o -18 17 1 3.07 -2.09 15.50 o -15 17 1 229.10 265.93 19.45 o -12 17 1 657.99 689.76 26.23 o -9 17 1 689.07 711.26 22.73 o -6 17 1 256.86 264.65 14.56 o -3 17 1 153.65 149.78 12.87 o 0 17 1 143.34 152.23 28.48 o -17 18 1 433.76 428.25 32.76 o -14 18 1 11.78 14.71 11.35 o -11 18 1 10.39 14.01 9.04 o -8 18 1 124.32 114.77 13.13 o -5 18 1 294.63 316.48 23.91 o -2 18 1 628.21 606.47 26.14 o -16 19 1 110.66 88.15 17.39 o -13 19 1 505.31 544.36 24.63 o -10 19 1 467.22 513.18 24.46 o -7 19 1 42.92 25.49 10.87 o -4 19 1 54.50 64.47 12.91 o -12 20 1 1115.20 1160.04 35.76 o -9 20 1 0.82 -10.14 10.63 o 0 1 2 1930.02 1793.69 31.78 o -2 2 2 114270.28 113110.84 1259.14 o 1 2 2 342.54 248.85 8.35 o -4 3 2 2183.20 2061.15 22.09 o -1 3 2 919.55 817.12 9.29 o 2 3 2 14149.66 15111.25 109.95 o -6 4 2 1027.76 1114.31 11.89 o -3 4 2 4656.14 4791.75 39.70 o 0 4 2 22357.12 22569.84 136.71 o 3 4 2 15265.33 16286.73 119.90 o -8 5 2 4289.55 4270.59 33.35 o -5 5 2 790.13 740.74 10.52 o -2 5 2 415.27 314.28 5.39 o 1 5 2 2797.34 3250.52 24.85 o 4 5 2 122.61 155.81 7.09 o -10 6 2 792.44 776.86 11.76 o -7 6 2 4688.20 4561.80 38.46 o -4 6 2 4687.30 5004.08 36.60 o -1 6 2 1032.75 1047.20 12.49 o 2 6 2 1892.77 1797.65 17.01 o 5 6 2 355.74 339.08 8.22 o -12 7 2 223.27 185.14 8.62 o -9 7 2 2853.28 2967.92 28.30 o -6 7 2 21.29 20.42 3.21 o -3 7 2 1331.39 1511.14 14.04 o 0 7 2 609.23 451.01 8.09 o 3 7 2 937.83 916.31 14.86 o 6 7 2 2486.28 2135.03 24.17 o -14 8 2 2.39 -7.10 7.57 o -11 8 2 5224.10 5341.63 47.04 o -8 8 2 1663.89 1586.74 16.47 o -5 8 2 283.45 358.27 7.17 o -2 8 2 3825.69 4026.79 35.17 o 1 8 2 64.39 51.30 4.34 o 4 8 2 0.01 3.17 4.09 o 7 8 2 317.83 242.64 14.73 o -16 9 2 578.66 549.97 17.75 o -13 9 2 221.18 191.25 10.00 o -10 9 2 15189.48 14092.73 114.25 o -7 9 2 238.44 282.25 6.06 o -4 9 2 208.98 384.87 7.14 o -1 9 2 1837.74 1934.61 27.67 o 2 9 2 1408.37 1395.69 17.04 o 5 9 2 996.25 862.16 15.33 o 8 9 2 22.25 31.59 8.46 o -18 10 2 258.66 266.10 15.51 o -15 10 2 1172.57 1126.03 25.66 o -12 10 2 502.63 506.56 12.78 o -9 10 2 3464.14 3238.12 31.48 o -6 10 2 791.20 815.20 11.87 o -3 10 2 23.74 19.57 4.25 o 0 10 2 6588.66 6414.62 55.12 o 3 10 2 178.77 250.40 9.29 o 6 10 2 466.78 496.62 16.75 o 9 10 2 1379.37 1504.22 34.51 o -20 11 2 449.78 470.11 26.58 o -17 11 2 442.43 432.85 20.61 o -14 11 2 1051.77 1009.95 20.31 o -11 11 2 3292.94 3142.06 34.69 o -8 11 2 6.50 8.59 4.20 o -5 11 2 840.51 824.52 12.38 o -2 11 2 118.07 121.47 7.57 o 1 11 2 3931.20 3789.08 38.12 o 4 11 2 35.93 32.76 6.85 o 7 11 2 6.05 -6.83 9.48 o -19 12 2 0.00 -9.51 9.51 o -16 12 2 26.58 28.35 10.73 o -13 12 2 6566.89 6322.20 60.94 o -10 12 2 147.09 160.09 11.56 o -7 12 2 44.90 21.83 4.92 o -4 12 2 1392.92 1188.95 18.37 o -1 12 2 399.14 421.15 12.96 o 2 12 2 141.31 160.92 10.89 o 5 12 2 11.34 22.62 9.26 o 8 12 2 70.72 31.06 20.36 o -18 13 2 1034.02 1127.33 39.42 o -15 13 2 2235.54 2254.08 39.37 o -12 13 2 186.96 182.38 11.73 o -9 13 2 307.39 214.37 9.45 o -6 13 2 110.14 101.74 8.13 o -3 13 2 8770.86 8217.87 86.50 o 0 13 2 49.40 46.12 7.94 o 3 13 2 26.73 29.16 9.84 o 6 13 2 333.14 388.19 26.80 o -17 14 2 425.39 437.56 22.86 o -14 14 2 273.75 260.58 13.79 o -11 14 2 1640.49 1618.98 34.89 o -8 14 2 151.70 145.76 8.91 o -5 14 2 995.15 1037.16 22.10 o -2 14 2 5518.01 5323.30 66.94 o 1 14 2 291.57 320.88 18.90 o 4 14 2 395.63 441.38 30.33 o -19 15 2 1.73 2.64 10.65 o -16 15 2 351.31 316.17 21.34 o -13 15 2 678.58 684.50 18.10 o -10 15 2 72.57 56.68 9.73 o -7 15 2 476.44 429.91 15.25 o -4 15 2 71.94 56.18 9.13 o -1 15 2 530.55 585.18 27.85 o 2 15 2 13.47 33.89 12.22 o -18 16 2 39.32 51.19 13.52 o -15 16 2 310.55 280.19 15.47 o -12 16 2 128.16 154.71 13.44 o -9 16 2 436.66 376.67 18.01 o -6 16 2 473.73 425.30 16.10 o -3 16 2 134.47 132.62 11.84 o 0 16 2 323.66 345.54 22.55 o -17 17 2 0.10 -4.25 12.97 o -14 17 2 33.65 13.99 11.66 o -11 17 2 0.30 1.61 8.23 o -8 17 2 1130.87 983.27 26.22 o -5 17 2 339.15 365.25 19.80 o -2 17 2 577.27 596.98 20.36 o 1 17 2 4.69 -5.16 13.61 o -16 18 2 521.91 562.13 28.44 o -13 18 2 839.72 910.43 29.52 o -10 18 2 0.32 -2.99 9.25 o -7 18 2 237.32 258.47 21.04 o -4 18 2 315.01 388.46 18.71 o -1 18 2 243.28 285.33 22.46 o -15 19 2 317.25 372.99 22.54 o -12 19 2 623.35 607.22 23.37 o -9 19 2 530.66 600.97 22.81 o -6 19 2 6.72 -4.48 9.87 o -11 20 2 2658.09 3049.40 53.57 o -8 20 2 23.37 37.09 12.32 o 0 0 3 10953.49 10189.72 201.40 o 1 1 3 82236.20 81699.02 757.16 o -1 2 3 1287.03 1336.35 16.39 o 2 2 3 10459.20 10154.91 78.94 o -3 3 3 46370.37 47005.88 430.44 o 0 3 3 773.76 841.86 8.54 o 3 3 3 6084.37 6245.91 48.88 o -5 4 3 28.65 40.16 3.60 o -2 4 3 2.97 22.51 2.76 o 1 4 3 2235.94 2305.71 17.54 o 4 4 3 17323.85 18565.80 136.70 o -7 5 3 433.52 370.19 7.77 o -4 5 3 4075.25 4244.15 31.33 o -1 5 3 10976.68 10859.44 70.58 o 2 5 3 20522.77 22848.95 151.51 o 5 5 3 1004.86 1027.25 13.24 o -9 6 3 2056.69 2120.24 21.47 o -6 6 3 2423.01 2391.90 22.76 o -3 6 3 145.47 118.57 4.35 o 0 6 3 3517.77 3713.69 27.98 o 3 6 3 1703.09 1908.94 18.97 o 6 6 3 1290.89 1139.06 19.87 o -11 7 3 426.46 438.31 10.60 o -8 7 3 4.73 3.66 3.62 o -5 7 3 2190.52 2296.84 19.01 o -2 7 3 10178.68 11187.73 77.11 o 1 7 3 1683.92 1774.10 17.17 o 4 7 3 391.60 403.13 8.97 o 7 7 3 80.75 41.73 6.76 o -13 8 3 70.85 42.78 7.05 o -10 8 3 12043.43 11797.53 97.75 o -7 8 3 322.85 452.84 7.88 o -4 8 3 5032.28 5454.32 37.75 o -1 8 3 183.87 198.13 6.52 o 2 8 3 2159.77 2059.41 20.34 o 5 8 3 76.71 152.72 7.50 o 8 8 3 0.95 4.15 7.87 o -15 9 3 32.47 60.80 8.01 o -12 9 3 1220.73 1207.72 18.96 o -9 9 3 5134.93 4618.28 41.42 o -6 9 3 1623.23 1731.46 16.61 o -3 9 3 24.37 13.17 3.42 o 0 9 3 5856.74 5339.40 44.36 o 3 9 3 2387.39 2281.87 23.08 o 6 9 3 80.17 70.37 7.63 o 9 9 3 548.21 573.33 19.14 o -17 10 3 112.50 112.99 17.98 o -14 10 3 213.96 215.12 14.31 o -11 10 3 15126.33 14599.22 119.51 o -8 10 3 325.51 378.73 7.84 o -5 10 3 849.37 826.06 10.85 o -2 10 3 129.83 141.96 6.66 o 1 10 3 1445.30 1414.79 17.71 o 4 10 3 1306.62 1185.16 18.18 o 7 10 3 164.18 182.96 15.91 o 10 10 3 318.06 346.53 25.21 o -19 11 3 68.22 102.72 13.47 o -16 11 3 1952.01 2038.81 68.21 o -13 11 3 727.07 750.87 17.86 o -10 11 3 867.01 792.19 16.44 o -7 11 3 14.19 28.82 4.55 o -4 11 3 0.02 2.83 3.88 o -1 11 3 3026.16 2918.46 30.73 o 2 11 3 0.05 1.46 5.45 o 5 11 3 634.18 561.21 16.77 o 8 11 3 194.98 226.31 17.19 o -18 12 3 324.85 322.94 17.65 o -15 12 3 68.93 66.13 15.40 o -12 12 3 1050.04 1186.88 21.17 o -9 12 3 396.09 330.58 9.82 o -6 12 3 449.39 490.05 12.76 o -3 12 3 649.11 656.39 14.22 o 0 12 3 4090.40 3989.43 45.40 o 3 12 3 69.99 48.29 8.37 o 6 12 3 251.87 356.08 18.55 o -20 13 3 0.01 1.28 15.68 o -17 13 3 829.26 801.68 27.01 o -14 13 3 16.29 25.83 7.57 o -11 13 3 68.90 49.71 8.08 o -8 13 3 1458.98 1385.99 26.56 o -5 13 3 15.99 45.60 7.76 o -2 13 3 3132.29 2993.35 37.67 o 1 13 3 399.17 393.26 16.69 o 4 13 3 210.08 249.79 14.78 o 7 13 3 3614.41 3823.78 75.76 o -19 14 3 342.83 369.62 20.12 o -16 14 3 393.94 387.10 23.42 o -13 14 3 1892.92 1860.34 29.27 o -10 14 3 4.98 15.81 6.55 o -7 14 3 5802.51 4943.74 53.25 o -4 14 3 1326.35 1325.48 25.27 o -1 14 3 245.36 240.25 12.99 o 2 14 3 435.67 430.13 17.13 o 5 14 3 141.11 160.46 22.61 o -18 15 3 171.34 226.58 20.22 o -15 15 3 1.42 7.75 8.58 o -12 15 3 515.58 551.36 16.14 o -9 15 3 511.04 557.87 19.05 o -6 15 3 562.42 503.15 17.42 o -3 15 3 123.85 121.34 11.28 o 0 15 3 19.50 27.45 9.97 o 3 15 3 1015.77 1110.69 42.90 o -17 16 3 285.54 273.41 19.36 o -14 16 3 1433.00 1499.59 41.16 o -11 16 3 234.71 205.13 14.71 o -8 16 3 298.30 246.03 15.07 o 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