#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018904.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_2018904_Fobs loop_ _publ_author_name 'Wood, Matthew R.' 'Lalancette, Roger A.' _publ_section_title ; Understanding the microcrystal tests of three related phenethylamines: the ortho-metallated (+-)-amphetamine formed with gold(III) chloride, and the tetrachloridoaurate(III) salts of (+)-methamphetamine and (+-)-ephedrine ; _journal_coeditor_code FA3298 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 388 _journal_page_last 393 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.920 _cell_angle_gamma 90.000 _cell_length_a 7.7537 _cell_length_b 25.0264 _cell_length_c 15.4587 _exptl_crystal_F_000 1904.00 _reflns_d_resolution_high 0.8100 _[local]_cod_data_source_file fa3298IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100912RAL_MW_AuEph_0m in P2 New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 740.37 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0 0 260496.84 251155.38 9458.76 o 2 0 0 302168.91 302415.72 14648.83 o 3 0 0 548142.62 542176.12 28369.69 o 4 0 0 330385.69 330675.91 19226.26 o 5 0 0 92397.32 92711.78 5594.87 o 6 0 0 114942.59 100393.54 6965.43 o 7 0 0 120817.76 106435.66 6202.83 o 1 1 0 138.69 -32.84 32.84 o 2 1 0 868.19 1638.44 102.31 o 3 1 0 16.20 174.56 55.46 o 4 1 0 13.00 130.34 69.94 o 5 1 0 24.78 33.12 93.85 o 6 1 0 242.66 355.21 115.36 o 7 1 0 447.17 314.67 287.07 o 8 1 0 14.45 115.93 270.50 o 0 2 0 293075.44 302171.66 8503.81 o 1 2 0 250660.61 250165.28 5752.18 o 2 2 0 221327.22 214931.09 6790.19 o 3 2 0 310964.78 312293.28 9883.07 o 4 2 0 195952.67 198773.84 8224.40 o 5 2 0 53430.51 51501.57 2283.52 o 6 2 0 64435.46 58861.41 2484.60 o 7 2 0 67274.26 60584.67 3769.93 o 8 2 0 18253.39 16845.12 1469.60 o 1 3 0 208.68 439.03 35.43 o 2 3 0 3075.49 2473.96 100.64 o 3 3 0 1398.07 1464.66 85.66 o 4 3 0 3898.78 3962.25 218.58 o 5 3 0 140.86 104.89 99.37 o 6 3 0 11.17 149.45 107.43 o 7 3 0 772.67 817.05 353.32 o 8 3 0 16.26 -27.60 209.78 o 0 4 0 9166.32 9151.70 260.40 o 1 4 0 44007.16 42063.71 758.34 o 2 4 0 719.87 1244.96 64.99 o 3 4 0 9244.21 9372.33 404.77 o 4 4 0 7765.69 7991.77 281.54 o 5 4 0 1181.58 1187.71 92.37 o 6 4 0 8267.58 8277.95 458.70 o 7 4 0 5806.96 5087.01 362.29 o 8 4 0 2065.10 3086.20 596.26 o 9 4 0 1943.15 1612.14 651.48 o 1 5 0 3024.33 2483.54 72.66 o 2 5 0 6693.16 5188.73 160.88 o 3 5 0 184.47 394.19 50.97 o 4 5 0 614.04 543.98 58.02 o 5 5 0 96.56 114.53 56.28 o 6 5 0 508.23 467.72 170.10 o 7 5 0 1.08 -69.60 69.60 o 8 5 0 325.87 276.03 259.46 o 9 5 0 177.16 -187.70 419.56 o 0 6 0 54178.66 56301.66 1614.61 o 1 6 0 59653.97 57390.40 1043.29 o 2 6 0 41009.32 40400.67 969.98 o 3 6 0 13067.14 13031.35 335.46 o 4 6 0 7850.67 8134.10 257.56 o 5 6 0 8744.76 8427.55 349.14 o 6 6 0 858.68 627.07 116.59 o 7 6 0 2131.48 1916.83 235.69 o 8 6 0 795.13 866.74 347.80 o 9 6 0 130.90 1.64 252.99 o 1 7 0 17415.16 16406.66 327.75 o 2 7 0 8290.90 8189.50 249.45 o 3 7 0 3374.84 3537.15 131.94 o 4 7 0 132.41 278.55 62.63 o 5 7 0 61.48 93.49 120.26 o 6 7 0 7509.83 6942.23 370.57 o 7 7 0 3050.72 2952.95 259.41 o 8 7 0 135.88 253.94 253.94 o 9 7 0 1794.43 2037.25 690.13 o 0 8 0 4461.34 4694.05 256.67 o 1 8 0 19470.12 19859.49 398.28 o 2 8 0 464.86 451.89 49.63 o 3 8 0 12139.14 11902.14 322.36 o 4 8 0 2656.79 2857.13 138.91 o 5 8 0 2253.76 2302.69 156.28 o 6 8 0 2178.06 1892.19 204.00 o 7 8 0 10.35 7.20 84.58 o 8 8 0 537.80 364.22 157.78 o 9 8 0 36.86 198.74 364.35 o 1 9 0 207.64 230.37 36.76 o 2 9 0 159.10 238.35 57.21 o 3 9 0 9894.37 11063.36 341.37 o 4 9 0 7417.09 7563.99 314.95 o 5 9 0 88.20 181.60 65.88 o 6 9 0 15118.46 13856.57 499.62 o 7 9 0 4404.47 3780.85 233.42 o 8 9 0 1835.32 1587.74 288.17 o 9 9 0 3072.13 3798.81 784.06 o 0 10 0 86313.84 95174.86 2842.23 o 1 10 0 40910.67 37441.89 669.48 o 2 10 0 11562.81 11434.16 269.53 o 3 10 0 49692.30 49048.96 1128.02 o 4 10 0 21614.40 22143.08 621.60 o 5 10 0 11836.70 11718.94 331.84 o 6 10 0 5576.73 4677.10 217.52 o 7 10 0 10238.37 9962.39 405.60 o 8 10 0 1957.23 2422.38 355.00 o 1 11 0 4417.53 4795.19 136.22 o 2 11 0 48.62 118.68 46.71 o 3 11 0 3312.56 3885.10 139.93 o 4 11 0 4190.76 4800.01 265.04 o 5 11 0 5105.23 4869.33 211.47 o 6 11 0 2369.98 2251.47 160.33 o 7 11 0 9678.39 8730.40 423.95 o 8 11 0 3823.42 4196.01 437.47 o 0 12 0 199908.97 192610.23 5233.90 o 1 12 0 145090.19 145010.11 2758.80 o 2 12 0 93105.12 97762.73 1786.49 o 3 12 0 148342.41 150224.12 3029.53 o 4 12 0 85674.29 82565.97 1644.59 o 5 12 0 34198.00 31191.60 719.58 o 6 12 0 43681.18 40988.48 999.30 o 7 12 0 30125.49 30427.03 853.08 o 8 12 0 12215.47 14017.30 713.99 o 1 13 0 1119.21 1102.26 98.29 o 2 13 0 1.96 147.32 46.52 o 3 13 0 745.77 990.90 84.21 o 4 13 0 2510.96 3400.04 156.64 o 5 13 0 2635.38 2568.98 148.06 o 6 13 0 61.54 223.85 70.77 o 7 13 0 2324.08 2358.55 225.15 o 8 13 0 1947.91 2471.51 371.47 o 0 14 0 130651.89 117163.62 5052.61 o 1 14 0 93952.88 93133.50 2046.91 o 2 14 0 69828.33 69901.52 1508.35 o 3 14 0 92583.32 94594.26 1775.57 o 4 14 0 50613.41 47982.96 1240.84 o 5 14 0 36655.73 34429.94 737.96 o 6 14 0 42355.48 40491.91 944.27 o 7 14 0 21225.65 21048.66 702.63 o 8 14 0 11713.75 13890.51 1643.37 o 1 15 0 87.36 977.12 187.70 o 2 15 0 10.63 33.55 55.87 o 3 15 0 340.42 288.96 73.74 o 4 15 0 285.61 269.18 67.31 o 5 15 0 56.33 100.92 62.59 o 6 15 0 38.37 107.05 65.45 o 7 15 0 133.50 183.63 121.86 o 8 15 0 23.99 97.54 449.92 o 0 16 0 5216.07 4618.20 279.36 o 1 16 0 5964.44 5909.01 277.34 o 2 16 0 7259.67 6600.66 273.43 o 3 16 0 10078.93 9669.67 317.51 o 4 16 0 3459.15 3302.28 183.66 o 5 16 0 4489.75 4694.99 220.44 o 6 16 0 6126.32 5316.96 244.21 o 7 16 0 4173.35 4733.99 443.03 o 8 16 0 626.64 999.24 391.97 o 1 17 0 1770.51 1480.94 152.60 o 2 17 0 1047.57 1045.88 110.03 o 3 17 0 145.87 292.30 72.82 o 4 17 0 47.48 -30.36 56.97 o 5 17 0 447.37 374.20 85.57 o 6 17 0 695.83 617.74 116.62 o 7 17 0 27.97 162.14 91.08 o 0 18 0 15723.81 14982.03 999.91 o 1 18 0 8011.70 7728.47 310.06 o 2 18 0 14168.95 13507.67 384.76 o 3 18 0 6486.03 6128.06 245.59 o 4 18 0 6926.90 6511.85 281.24 o 5 18 0 5465.15 5124.23 232.51 o 6 18 0 1315.33 1394.59 160.93 o 7 18 0 1341.65 1251.02 146.11 o 1 19 0 1177.90 1139.96 127.97 o 2 19 0 478.98 377.66 90.19 o 3 19 0 3831.46 3799.50 193.56 o 4 19 0 55.38 90.49 67.32 o 5 19 0 1295.93 1867.08 187.83 o 6 19 0 2759.99 3364.88 339.25 o 7 19 0 1612.18 1053.51 259.48 o 0 20 0 24959.85 22409.31 1503.16 o 1 20 0 24870.85 22487.81 971.39 o 2 20 0 17108.92 15290.34 509.77 o 3 20 0 20036.51 17999.60 499.52 o 4 20 0 14975.25 14004.60 429.17 o 5 20 0 11582.30 11712.32 399.87 o 6 20 0 9252.95 9000.32 364.24 o 7 20 0 5871.88 5732.27 552.24 o 2 21 0 1408.26 1353.70 171.65 o 3 21 0 3781.89 3502.63 186.09 o 4 21 0 2416.32 2381.40 163.10 o 5 21 0 3022.35 3542.89 238.13 o 6 21 0 4689.03 4776.99 326.77 o 0 22 0 4764.30 5323.42 374.21 o 1 22 0 6335.11 5936.31 352.28 o 2 22 0 6127.36 6043.42 344.62 o 3 22 0 4669.60 4440.00 225.13 o 4 22 0 4291.16 4530.24 246.10 o 5 22 0 2394.40 2406.12 189.07 o 6 22 0 2719.40 2648.33 197.89 o 1 23 0 2001.80 2028.99 181.16 o 3 23 0 713.29 943.43 284.83 o 4 23 0 6025.09 7053.05 298.92 o 5 23 0 3937.97 3926.09 310.02 o 6 23 0 2409.80 1987.64 331.27 o 0 24 0 6.70 135.30 119.01 o 1 24 0 581.39 627.60 107.26 o 3 24 0 53.46 146.08 111.20 o 4 24 0 15.40 90.92 88.40 o 5 24 0 757.44 1038.51 113.79 o 6 24 0 272.41 209.78 121.45 o 1 25 0 1349.15 1230.91 164.54 o 3 25 0 9.06 47.36 127.65 o 4 25 0 1447.93 2067.74 203.66 o 5 25 0 701.53 590.56 264.99 o 0 26 0 1352.89 1523.37 226.01 o 1 26 0 3245.30 3491.67 303.32 o 2 26 0 3949.80 4246.85 327.33 o 3 26 0 1939.29 1887.91 311.07 o 4 26 0 2130.84 2266.59 180.99 o 5 26 0 3104.36 3075.52 358.90 o 1 27 0 472.91 706.97 295.35 o 2 27 0 740.20 604.31 231.87 o 3 27 0 1085.83 1766.63 270.52 o 4 27 0 81.92 695.58 182.18 o 0 28 0 696.99 469.87 119.32 o 1 28 0 175.91 84.56 259.46 o 2 28 0 678.08 1055.53 262.23 o 3 28 0 329.09 368.25 99.03 o 1 29 0 2.89 -80.05 80.05 o 2 29 0 81.89 11.31 79.95 o -8 1 1 8759.08 7654.21 971.96 o -7 1 1 17010.42 14948.87 1325.84 o -6 1 1 14636.37 13209.94 2433.30 o -5 1 1 9882.13 9884.24 577.96 o -4 1 1 22858.62 25370.08 888.43 o -3 1 1 16127.98 17331.12 508.08 o -2 1 1 7327.41 5884.28 188.46 o -1 1 1 5078.27 5578.06 143.33 o 0 1 1 327.88 308.75 14.40 o 1 1 1 891.39 1222.55 45.11 o 2 1 1 4649.83 5188.54 275.31 o 3 1 1 2747.81 3028.71 212.76 o 4 1 1 6140.26 6212.54 376.81 o 5 1 1 3463.25 4021.10 321.94 o 6 1 1 6719.10 6557.71 944.27 o 7 1 1 7056.79 6057.69 789.65 o 8 1 1 3082.33 2594.95 557.64 o -8 2 1 711.87 673.51 375.40 o -7 2 1 3924.73 3031.21 579.74 o -6 2 1 2693.06 2214.23 315.07 o -5 2 1 546.60 944.02 281.55 o 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4439.33 706.76 o -7 4 1 4337.23 3850.43 310.41 o -6 4 1 4374.09 3967.19 226.99 o -5 4 1 3665.58 3942.27 485.88 o -4 4 1 1047.67 1075.81 100.99 o -3 4 1 1091.15 1149.37 82.47 o -2 4 1 1103.65 1158.98 58.39 o -1 4 1 1855.90 1908.72 56.26 o 0 4 1 2569.69 2426.70 69.07 o 1 4 1 6204.52 6969.76 156.98 o 2 4 1 1016.99 884.02 59.55 o 3 4 1 14176.59 15713.12 467.14 o 4 4 1 7722.14 8194.33 249.93 o 5 4 1 5658.78 5711.71 248.09 o 6 4 1 8084.68 8197.77 549.47 o 7 4 1 12694.53 11925.77 648.72 o 8 4 1 2000.05 2009.61 491.36 o -9 5 1 6562.80 6174.06 977.47 o -8 5 1 13648.14 15046.66 1369.89 o -7 5 1 35740.35 32996.98 1430.34 o -6 5 1 37865.95 34266.42 1221.13 o -5 5 1 28841.32 26007.68 879.61 o -4 5 1 85517.77 82926.08 2282.13 o -3 5 1 172777.86 168923.50 4454.60 o -2 5 1 85007.01 82036.17 1865.81 o -1 5 1 91725.81 92083.01 1793.49 o 0 5 1 240652.73 229060.44 4021.71 o 1 5 1 126638.13 125150.22 2395.10 o 2 5 1 15421.13 14465.33 372.99 o 3 5 1 112279.66 117476.70 2599.37 o 4 5 1 74893.80 76059.27 1854.81 o 5 5 1 13130.38 12803.37 430.66 o 6 5 1 25066.00 24052.00 988.97 o 7 5 1 39495.25 36919.11 1622.15 o 8 5 1 13623.96 14533.00 1298.08 o -9 6 1 546.35 656.95 524.46 o -8 6 1 2129.81 2401.61 541.05 o -7 6 1 6826.88 5773.67 362.78 o -6 6 1 2257.21 2128.43 223.20 o -5 6 1 714.61 663.33 92.23 o -4 6 1 17028.94 17319.28 521.37 o -3 6 1 6363.39 7498.32 210.67 o -2 6 1 59.94 83.89 23.84 o -1 6 1 2673.64 3073.96 92.37 o 0 6 1 7908.28 7324.24 162.94 o 1 6 1 329.49 228.21 32.28 o 2 6 1 22.12 27.24 26.29 o 3 6 1 5016.56 5218.90 164.97 o 4 6 1 321.54 360.29 56.45 o 5 6 1 205.88 138.93 98.67 o 6 6 1 639.30 611.32 119.55 o 7 6 1 19.84 107.17 90.62 o 8 6 1 112.94 281.54 253.94 o 9 6 1 237.25 342.27 276.03 o -9 7 1 7752.11 9792.12 1099.06 o -8 7 1 14170.55 16527.57 1430.70 o -7 7 1 45288.84 42810.81 1548.14 o -6 7 1 53362.77 48045.06 1662.12 o -5 7 1 38638.76 35995.83 1508.64 o -4 7 1 120173.21 121209.09 2935.09 o -3 7 1 144566.48 144385.75 4300.15 o -2 7 1 69387.05 70637.39 2079.98 o -1 7 1 83169.91 82654.62 2039.62 o 0 7 1 325997.16 315047.81 5534.02 o 1 7 1 109047.63 105077.51 2035.07 o 2 7 1 41952.34 40682.00 912.40 o 3 7 1 169275.62 176605.36 3900.62 o 4 7 1 87796.57 87883.99 1990.85 o 5 7 1 20581.57 18624.90 1001.72 o 6 7 1 45669.39 44400.81 1363.93 o 7 7 1 30929.96 29533.59 1348.53 o 8 7 1 9674.38 9680.17 631.58 o 9 7 1 8604.22 8831.72 872.68 o -9 8 1 372.81 414.04 447.17 o -8 8 1 1371.69 1394.82 312.01 o -7 8 1 5273.25 4602.19 348.17 o -6 8 1 1044.67 813.20 143.72 o -5 8 1 2768.55 2921.91 190.93 o -4 8 1 17642.52 18008.34 594.65 o -3 8 1 7330.11 7304.54 240.97 o -2 8 1 11018.71 11855.34 279.11 o -1 8 1 16782.16 16026.24 331.94 o 0 8 1 68716.66 67479.07 1165.87 o 1 8 1 16863.62 15772.10 313.93 o 2 8 1 18666.87 17878.69 401.05 o 3 8 1 28430.56 27145.77 656.11 o 4 8 1 23015.21 24196.99 607.48 o 5 8 1 9764.08 9405.89 386.10 o 6 8 1 8947.47 8586.60 391.55 o 7 8 1 12472.74 12240.53 592.16 o 8 8 1 3650.37 3983.24 376.76 o 9 8 1 2514.83 3572.28 662.56 o -9 9 1 2497.41 3241.01 850.28 o -8 9 1 1001.38 1573.74 327.43 o -7 9 1 6751.35 7836.38 460.57 o -6 9 1 8247.89 7095.64 358.90 o -5 9 1 6031.76 6207.05 264.63 o -4 9 1 12591.38 12027.81 375.17 o -3 9 1 39378.55 41676.16 1062.24 o -2 9 1 39879.45 41519.20 772.73 o -1 9 1 39422.59 36306.60 702.75 o 0 9 1 68942.90 72802.25 1315.90 o 1 9 1 49672.68 45962.42 841.70 o 2 9 1 34528.98 35088.76 665.81 o 3 9 1 55188.69 54446.43 1062.74 o 4 9 1 37119.33 37944.89 979.53 o 5 9 1 15045.60 14205.96 491.19 o 6 9 1 24324.63 22609.79 712.78 o 7 9 1 28239.51 27548.04 871.29 o 8 9 1 4510.78 4806.47 420.23 o 9 9 1 6066.67 7516.34 822.88 o -8 10 1 220.29 317.73 185.35 o -7 10 1 7447.97 6590.12 319.35 o -6 10 1 7457.86 6559.19 354.41 o -5 10 1 4354.87 4517.16 188.19 o -4 10 1 15021.19 15202.90 638.09 o -3 10 1 33253.46 34192.32 810.10 o -2 10 1 39101.12 40768.38 769.19 o -1 10 1 15064.11 15267.23 306.47 o 0 10 1 81286.20 79995.79 1927.56 o 1 10 1 32684.69 31500.98 542.33 o 2 10 1 41408.48 42304.94 803.29 o 3 10 1 39820.92 38615.97 817.06 o 4 10 1 52520.44 52558.01 1212.98 o 5 10 1 13202.95 11968.13 365.80 o 6 10 1 11260.40 10696.26 351.79 o 7 10 1 21276.24 21440.08 705.05 o 8 10 1 8300.61 8903.30 598.66 o -8 11 1 3391.96 3777.33 381.55 o -7 11 1 5212.13 4552.03 311.44 o -6 11 1 1690.03 2178.22 198.54 o -5 11 1 2243.66 2315.19 141.05 o -4 11 1 5446.55 5471.24 206.62 o -3 11 1 1540.49 2059.80 122.06 o -2 11 1 5778.77 5751.00 162.77 o -1 11 1 592.61 1036.92 91.72 o 0 11 1 1.23 123.21 42.87 o 1 11 1 122.05 320.43 60.66 o 2 11 1 7772.35 8394.97 207.15 o 3 11 1 1622.48 2106.74 136.45 o 4 11 1 3365.51 3565.50 142.41 o 5 11 1 4080.72 4401.74 179.93 o 6 11 1 2642.18 2460.62 163.20 o 7 11 1 2633.39 3147.40 228.02 o 8 11 1 500.79 533.89 181.24 o -8 12 1 905.69 850.68 191.40 o -7 12 1 8872.72 7675.29 361.01 o -6 12 1 17535.53 17335.55 509.66 o -5 12 1 5827.84 4998.58 185.13 o -4 12 1 13124.21 13534.21 349.70 o -3 12 1 52740.43 55784.36 1176.89 o -2 12 1 20794.41 21782.21 429.35 o -1 12 1 7938.61 7958.47 221.27 o 0 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