#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180858 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018903.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_2018903_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 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.077 _cell_angle_gamma 90.000 _cell_length_a 7.3561 _cell_length_b 14.2394 _cell_length_c 13.9103 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.8153 _cod_data_source_file fa3298IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound II' _shelx_refln_list_code 4 _shelx_f_calc_maximum 410.90 _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' 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 0 -16 0 1269.57 1772.78 161.50 o 1 -16 0 254.27 323.67 58.15 o 2 -16 0 217.59 257.16 54.44 o 1 -15 0 2575.61 2922.40 157.50 o 2 -15 0 3695.68 4132.14 475.58 o 3 -15 0 782.82 786.69 86.37 o 0 -14 0 6927.24 6407.34 303.57 o 1 -14 0 1770.20 1866.83 197.21 o 2 -14 0 1240.59 1312.92 99.45 o 3 -14 0 4824.83 4635.59 293.37 o 4 -14 0 2898.02 2636.98 118.48 o 1 -13 0 9852.43 9347.82 322.37 o 2 -13 0 15329.11 15674.93 451.09 o 3 -13 0 1432.49 1662.74 91.59 o 4 -13 0 4884.32 4753.96 194.61 o 5 -13 0 5901.55 5818.81 289.81 o 0 -12 0 21256.94 18911.22 727.87 o 1 -12 0 5842.50 5493.10 208.73 o 2 -12 0 2041.92 2141.66 117.79 o 4 -12 0 4820.01 4895.43 198.92 o 5 -12 0 922.55 987.59 57.74 o 6 -12 0 4496.84 4502.29 154.02 o 1 -11 0 5774.95 4841.87 167.40 o 2 -11 0 10049.12 9515.35 260.38 o 3 -11 0 993.16 874.97 110.78 o 4 -11 0 2944.47 3017.67 111.77 o 5 -11 0 3418.03 3349.56 178.54 o 6 -11 0 453.00 468.61 33.19 o 0 -10 0 12210.42 10425.55 389.79 o 1 -10 0 2750.19 2527.87 84.63 o 2 -10 0 2640.02 2518.08 104.15 o 3 -10 0 10488.29 10238.68 438.50 o 4 -10 0 5450.02 5716.46 248.87 o 5 -10 0 933.26 993.64 64.69 o 6 -10 0 4728.28 4689.68 170.07 o 7 -10 0 2210.84 2318.41 85.51 o 1 -9 0 4263.19 3765.61 130.29 o 2 -9 0 7059.63 6503.78 174.38 o 3 -9 0 1419.53 1605.86 57.71 o 4 -9 0 2563.93 2653.10 108.92 o 5 -9 0 3761.68 4016.16 156.13 o 6 -9 0 913.31 1016.29 57.09 o 7 -9 0 1272.15 1338.85 58.38 o 0 -8 0 43445.14 38459.43 1302.43 o 1 -8 0 13353.99 12463.65 349.37 o 2 -8 0 4410.30 4482.93 201.02 o 3 -8 0 26083.36 26385.98 657.89 o 4 -8 0 9194.84 8668.91 222.01 o 5 -8 0 3557.76 3723.42 158.81 o 6 -8 0 6387.69 6534.63 243.20 o 7 -8 0 3838.03 3952.48 138.68 o 1 -7 0 11344.79 10789.82 303.96 o 2 -7 0 16070.44 16600.25 593.80 o 3 -7 0 1955.22 2246.40 95.55 o 4 -7 0 4700.07 4549.20 146.09 o 5 -7 0 6148.33 6261.92 233.44 o 6 -7 0 546.88 688.70 47.73 o 7 -7 0 1432.73 1530.90 89.20 o 8 -7 0 1470.73 1266.01 75.13 o 0 -6 0 109064.34 101826.55 4884.50 o 1 -6 0 36698.28 36829.15 861.45 o 2 -6 0 16149.97 16833.11 576.17 o 3 -6 0 73891.85 77627.54 2171.69 o 4 -6 0 19678.02 19046.55 758.94 o 5 -6 0 807.93 821.71 79.79 o 6 -6 0 14039.78 13969.59 452.79 o 7 -6 0 4953.90 4981.83 177.22 o 8 -6 0 74.65 71.14 13.14 o 1 -5 0 5233.92 5172.53 135.89 o 2 -5 0 5480.88 5631.24 167.46 o 3 -5 0 2057.18 2112.51 91.00 o 4 -5 0 737.02 756.94 72.44 o 5 -5 0 1865.22 1869.51 80.11 o 6 -5 0 456.58 471.76 39.14 o 7 -5 0 341.06 363.29 30.53 o 8 -5 0 159.94 161.27 41.29 o 0 -4 0 98158.91 93569.95 3331.00 o 1 -4 0 26497.19 27621.22 716.91 o 2 -4 0 9896.88 9873.23 286.49 o 3 -4 0 33650.07 34675.20 1016.60 o 4 -4 0 11537.72 11848.84 498.52 o 5 -4 0 2908.37 2833.18 102.09 o 6 -4 0 11756.24 11025.49 384.44 o 7 -4 0 6593.50 6504.92 304.83 o 8 -4 0 266.18 286.39 23.78 o 1 -3 0 1685.70 1623.22 52.89 o 2 -3 0 3147.21 3198.58 93.23 o 3 -3 0 727.28 875.56 52.30 o 4 -3 0 1890.57 2061.60 189.74 o 5 -3 0 2009.16 1976.14 165.30 o 6 -3 0 737.36 758.48 65.71 o 7 -3 0 243.36 315.35 41.30 o 0 -2 0 121245.97 115273.23 4724.14 o 1 -2 0 21279.44 20366.91 516.96 o 2 -2 0 32512.82 32231.13 766.94 o 3 -2 0 46018.89 47953.82 1493.97 o 4 -2 0 19998.17 22528.90 1135.16 o 5 -2 0 1679.81 1848.17 163.41 o 6 -2 0 10958.40 10243.09 345.01 o 7 -2 0 5779.93 5330.86 186.59 o 8 -2 0 514.50 465.57 43.18 o 1 -1 0 531.28 501.23 19.56 o 2 -1 0 630.93 708.01 31.26 o 3 -1 0 319.79 417.40 28.22 o 4 -1 0 742.70 858.06 92.00 o 5 -1 0 453.96 553.79 73.21 o 6 -1 0 457.17 531.88 46.60 o 7 -1 0 243.17 268.51 33.68 o 8 -1 0 153.73 159.55 31.91 o 1 0 0 40036.56 41127.52 955.17 o 2 0 0 31380.96 34339.53 836.65 o 3 0 0 86851.38 93901.84 3217.01 o 4 0 0 43217.93 48262.31 2632.04 o 5 0 0 2572.86 2709.45 197.29 o 6 0 0 22249.02 21095.35 763.98 o 7 0 0 9574.00 8991.38 338.32 o 8 0 0 78.90 74.07 18.44 o 1 1 0 547.40 513.07 23.44 o 2 1 0 607.67 715.85 39.18 o 3 1 0 342.02 400.25 35.25 o 4 1 0 713.26 778.33 66.74 o 5 1 0 442.57 507.71 65.70 o 6 1 0 408.46 438.74 45.76 o 7 1 0 233.77 247.72 45.05 o 8 1 0 156.87 120.72 21.63 o 0 2 0 113914.46 113242.04 6939.40 o 1 2 0 22693.32 21670.55 488.15 o 2 2 0 33976.44 34100.28 809.80 o 3 2 0 45705.21 49273.96 1527.29 o 4 2 0 18077.81 18977.47 753.50 o 5 2 0 2112.64 2151.01 124.35 o 6 2 0 11444.08 10364.96 388.78 o 7 2 0 5583.65 5148.47 209.06 o 8 2 0 578.01 535.43 36.09 o 1 3 0 1650.51 1587.13 45.74 o 2 3 0 2887.62 2888.08 86.25 o 3 3 0 781.34 941.66 56.92 o 4 3 0 1649.41 1753.13 97.74 o 5 3 0 1895.35 1908.02 92.58 o 6 3 0 713.59 650.77 53.73 o 7 3 0 217.13 219.36 31.24 o 8 3 0 844.21 747.27 80.74 o 0 4 0 101602.88 98239.27 5800.11 o 1 4 0 26854.04 27453.12 688.43 o 2 4 0 10679.02 10872.12 301.88 o 3 4 0 34080.51 36121.47 1149.30 o 4 4 0 11664.07 12022.44 478.90 o 5 4 0 2558.12 2421.27 182.32 o 6 4 0 12588.54 11772.65 356.77 o 7 4 0 6782.35 6319.09 449.75 o 8 4 0 227.86 229.00 46.93 o 1 5 0 5168.26 5309.63 233.97 o 2 5 0 5304.18 5453.98 171.60 o 3 5 0 2095.03 2257.12 101.78 o 4 5 0 557.79 550.26 55.58 o 5 5 0 1882.74 1707.38 152.14 o 6 5 0 389.23 408.39 48.90 o 7 5 0 298.48 277.81 60.07 o 8 5 0 109.32 80.71 30.03 o 0 6 0 111363.90 105996.81 7342.69 o 1 6 0 35358.09 36701.96 1590.53 o 2 6 0 16066.62 16603.14 506.15 o 3 6 0 73508.21 76573.35 2622.01 o 4 6 0 19192.23 18377.58 749.86 o 5 6 0 892.88 869.31 103.27 o 6 6 0 13495.00 13349.48 575.39 o 7 6 0 5006.98 4853.89 355.44 o 8 6 0 61.93 37.54 22.52 o 1 7 0 11399.72 10923.93 306.15 o 2 7 0 16532.07 17605.04 525.70 o 3 7 0 1847.67 2195.12 119.15 o 4 7 0 4822.84 4833.06 234.57 o 5 7 0 6154.04 6027.82 381.91 o 6 7 0 511.78 609.03 57.69 o 7 7 0 1556.65 1585.46 88.44 o 0 8 0 44541.80 40339.37 1709.48 o 1 8 0 12922.27 12320.50 349.14 o 2 8 0 5470.87 5522.15 166.43 o 3 8 0 25958.10 25829.74 710.28 o 4 8 0 8875.74 8458.82 383.84 o 5 8 0 3788.75 3922.74 265.02 o 6 8 0 7004.30 7336.14 313.53 o 7 8 0 3575.54 3692.73 174.74 o 1 9 0 4128.38 3611.99 121.20 o 2 9 0 6476.42 6172.63 198.35 o 3 9 0 1368.77 1584.01 259.15 o 4 9 0 2463.02 2742.87 219.81 o 5 9 0 3198.85 3309.07 203.89 o 6 9 0 879.24 965.06 93.88 o 7 9 0 1307.45 1352.29 73.97 o 0 10 0 12769.79 11704.33 684.94 o 1 10 0 2548.68 2553.84 155.69 o 2 10 0 2739.89 2764.60 170.95 o 3 10 0 10841.62 10843.28 616.33 o 4 10 0 5416.80 5533.25 275.41 o 5 10 0 1062.99 1106.93 86.59 o 6 10 0 4653.94 4686.15 282.07 o 1 11 0 5701.59 4979.53 250.03 o 2 11 0 10426.15 9164.23 650.15 o 3 11 0 911.14 1002.65 103.73 o 4 11 0 2839.38 2569.44 226.41 o 5 11 0 3359.43 3312.70 165.97 o 6 11 0 531.23 550.06 60.07 o 0 12 0 21151.22 19290.15 1154.19 o 1 12 0 5991.77 5510.06 398.82 o 2 12 0 2141.33 2269.68 152.49 o 3 12 0 13939.42 14373.34 613.13 o 4 12 0 4662.27 4928.66 242.42 o 5 12 0 923.65 1022.65 72.28 o 1 13 0 9960.79 9593.29 623.60 o 2 13 0 14947.07 15275.45 654.28 o 3 13 0 1307.83 1412.70 118.95 o 4 13 0 4856.28 5229.79 243.54 o 5 13 0 5895.89 6336.22 261.33 o 0 14 0 7406.43 7197.67 455.50 o 1 14 0 1562.64 1616.61 120.18 o 2 14 0 1397.01 1489.65 113.39 o 3 14 0 4722.86 4958.85 241.88 o 4 14 0 2787.61 3083.23 145.88 o 1 15 0 2598.61 2791.69 162.08 o 2 15 0 3446.57 3496.75 195.47 o 3 15 0 697.67 872.90 71.54 o 4 15 0 2412.92 2890.23 201.08 o 1 16 0 271.17 382.93 71.33 o 2 16 0 305.78 334.14 67.58 o 3 16 0 902.51 1017.77 99.52 o -2 -16 1 1056.77 1076.00 97.65 o -1 -16 1 594.46 750.66 156.76 o 0 -16 1 2721.86 2794.68 149.27 o 1 -16 1 1325.15 1494.76 100.51 o 2 -16 1 189.53 172.69 50.68 o -3 -15 1 361.58 372.86 40.57 o -2 -15 1 1816.99 1977.87 155.90 o -1 -15 1 856.01 869.72 85.43 o 0 -15 1 236.36 388.11 62.72 o 1 -15 1 1995.59 2245.83 134.58 o 2 -15 1 2106.00 2261.67 189.73 o 3 -15 1 333.06 198.98 52.56 o -4 -14 1 3266.37 3195.32 184.20 o -3 -14 1 6717.60 6644.40 257.50 o -2 -14 1 1976.39 2010.67 106.49 o -1 -14 1 1622.57 1684.77 117.74 o 0 -14 1 10495.89 10130.16 341.94 o 1 -14 1 3168.49 3215.84 143.11 o 2 -14 1 1365.09 1517.41 109.04 o 3 -14 1 6901.40 6903.74 408.43 o 4 -14 1 3033.23 2950.67 189.82 o -5 -13 1 4526.16 4643.57 227.57 o -4 -13 1 2711.96 2577.93 174.74 o -3 -13 1 406.50 433.00 46.91 o -2 -13 1 10517.34 10808.07 323.42 o -1 -13 1 7168.65 6780.46 202.70 o 0 -13 1 549.30 640.73 62.04 o 1 -13 1 11819.88 11606.99 379.43 o 2 -13 1 9958.23 9740.75 404.04 o 3 -13 1 235.05 230.88 65.70 o 4 -13 1 4263.12 4037.27 169.72 o 5 -13 1 5751.12 5579.51 280.39 o -6 -12 1 3030.00 3003.81 108.27 o -5 -12 1 651.38 741.64 49.66 o -4 -12 1 4053.05 3889.40 236.86 o -3 -12 1 7779.64 7403.87 284.91 o -2 -12 1 3468.71 3499.81 177.40 o -1 -12 1 2754.22 2617.82 113.94 o 0 -12 1 17436.65 15703.32 415.94 o 1 -12 1 6217.77 5812.45 212.30 o 2 -12 1 775.40 835.86 88.47 o 3 -12 1 9493.76 9502.67 338.57 o 4 -12 1 5316.23 5144.25 210.99 o 5 -12 1 395.51 437.39 56.32 o 6 -12 1 4672.26 4729.43 220.10 o -6 -11 1 772.80 756.95 43.13 o -5 -11 1 6236.28 6521.43 238.10 o -4 -11 1 4523.49 4584.48 324.32 o -3 -11 1 692.65 659.01 174.60 o -2 -11 1 13288.08 11579.55 513.76 o -1 -11 1 6946.58 6209.25 298.88 o 0 -11 1 644.57 721.33 35.83 o 1 -11 1 16178.38 15106.56 431.81 o 2 -11 1 9602.52 9200.74 393.50 o 3 -11 1 299.05 437.37 67.58 o 4 -11 1 6546.61 6709.69 380.08 o 5 -11 1 7318.63 7732.90 351.05 o 6 -11 1 1354.25 1475.83 65.72 o -7 -10 1 1510.09 1500.80 88.28 o -6 -10 1 1920.82 2052.26 88.32 o -5 -10 1 206.85 288.49 36.88 o -4 -10 1 1793.32 1963.91 92.81 o -3 -10 1 4473.61 4481.88 301.77 o -2 -10 1 2260.05 2089.49 83.68 o -1 -10 1 368.08 461.48 35.25 o 0 -10 1 6986.42 5870.48 131.57 o 1 -10 1 4990.49 4595.06 125.25 o 2 -10 1 740.93 742.18 57.73 o 3 -10 1 4394.90 4311.39 177.08 o 4 -10 1 3975.15 4188.19 180.40 o 5 -10 1 464.61 569.70 47.11 o 6 -10 1 4159.90 4362.85 154.67 o 7 -10 1 1029.11 1041.51 45.09 o -7 -9 1 2858.82 2845.78 106.82 o -6 -9 1 1176.97 1342.48 67.04 o -5 -9 1 5282.71 5463.54 183.20 o -4 -9 1 4074.39 4190.81 155.33 o -3 -9 1 750.53 906.22 46.83 o -2 -9 1 11264.72 10255.41 297.12 o -1 -9 1 10273.48 9146.60 271.98 o 0 -9 1 359.01 385.48 34.79 o 1 -9 1 11541.69 10525.63 370.37 o 2 -9 1 11469.64 10594.47 340.26 o 3 -9 1 884.78 933.54 95.16 o 4 -9 1 5313.57 5566.41 234.84 o 5 -9 1 8188.19 8266.75 298.70 o 6 -9 1 1346.80 1334.23 68.38 o 7 -9 1 1930.50 2003.38 80.16 o -7 -8 1 1800.53 1881.61 76.90 o -6 -8 1 2816.57 2844.21 124.18 o -5 -8 1 3345.96 3529.90 130.92 o -4 -8 1 2992.55 2890.09 95.18 o -3 -8 1 6988.02 6744.32 268.30 o -2 -8 1 4479.47 4366.64 164.37 o -1 -8 1 1135.74 1092.41 57.12 o 0 -8 1 10940.75 10062.16 255.08 o 1 -8 1 4720.01 4271.92 137.88 o 2 -8 1 892.50 1002.78 74.55 o 3 -8 1 7266.08 7060.18 204.53 o 4 -8 1 2680.82 2741.46 82.54 o 5 -8 1 691.23 719.29 47.27 o 6 -8 1 4695.00 4717.34 169.42 o 7 -8 1 1210.21 1319.78 57.66 o -7 -7 1 3061.50 3110.28 124.11 o -6 -7 1 2417.62 2465.17 104.94 o -5 -7 1 18524.67 18930.04 615.55 o -4 -7 1 12708.08 12377.69 337.42 o -3 -7 1 3738.95 4038.26 165.26 o -2 -7 1 49373.71 47830.53 1436.66 o -1 -7 1 50172.70 47202.15 1249.99 o 0 -7 1 772.11 883.38 41.43 o 1 -7 1 63750.88 60745.18 1405.04 o 2 -7 1 42853.76 42341.42 1259.03 o 3 -7 1 1209.22 1327.46 82.31 o 4 -7 1 15922.35 15389.23 379.01 o 5 -7 1 22660.20 21570.51 587.37 o 6 -7 1 1684.30 1671.05 81.67 o 7 -7 1 3421.32 3602.87 133.32 o 8 -7 1 7143.70 6985.93 307.09 o -8 -6 1 436.55 452.11 30.98 o -7 -6 1 1209.11 1167.12 60.40 o -6 -6 1 1754.98 1766.34 86.32 o -5 -6 1 738.60 751.01 58.23 o -4 -6 1 2147.80 2102.28 135.76 o -3 -6 1 11421.39 12175.24 439.29 o -2 -6 1 3431.61 3520.11 130.06 o -1 -6 1 2706.80 2768.22 103.87 o 0 -6 1 17481.37 17145.26 410.87 o 1 -6 1 8484.00 8177.38 223.93 o 2 -6 1 835.59 929.99 49.32 o 3 -6 1 9897.16 9953.54 361.85 o 4 -6 1 4014.18 4068.54 167.97 o 5 -6 1 502.53 534.49 52.97 o 6 -6 1 2560.17 2569.56 87.10 o 7 -6 1 715.86 745.97 43.81 o 8 -6 1 326.45 355.04 23.89 o -8 -5 1 5552.30 5500.99 269.08 o -7 -5 1 4315.89 4188.79 146.07 o -6 -5 1 1373.07 1324.06 74.18 o -5 -5 1 22516.52 21563.18 609.57 o -4 -5 1 18981.87 18897.04 749.06 o -3 -5 1 2784.28 3088.50 112.99 o -2 -5 1 57392.30 59881.97 1739.67 o -1 -5 1 57588.32 56226.63 1866.45 o 0 -5 1 753.69 845.22 37.82 o 1 -5 1 67710.74 67796.23 2062.81 o 2 -5 1 42578.34 44188.44 1278.96 o 3 -5 1 1137.21 1248.85 68.04 o 4 -5 1 22648.84 23032.07 754.24 o 5 -5 1 22037.99 22150.20 614.13 o 6 -5 1 1762.50 1866.74 77.88 o 7 -5 1 5504.64 5408.44 181.11 o 8 -5 1 9477.62 9241.94 299.34 o -8 -4 1 141.27 180.26 24.40 o -7 -4 1 104.17 180.19 37.54 o -6 -4 1 601.98 697.11 63.83 o -5 -4 1 507.91 590.38 53.31 o -4 -4 1 625.91 660.86 110.77 o -3 -4 1 2588.31 2652.28 102.17 o -2 -4 1 3342.64 3403.91 103.65 o -1 -4 1 282.11 811.46 82.96 o 0 -4 1 2929.99 2900.72 74.15 o 1 -4 1 10009.44 9587.62 212.03 o 2 -4 1 2597.57 2740.24 90.69 o 3 -4 1 2822.83 2844.91 108.01 o 4 -4 1 3101.16 3293.06 131.80 o 5 -4 1 285.08 326.78 31.67 o 6 -4 1 4330.86 4130.15 151.27 o 7 -4 1 1085.83 1067.45 55.09 o 8 -4 1 463.81 504.05 30.53 o -8 -3 1 4985.50 5037.08 229.47 o -7 -3 1 3634.48 3377.03 140.96 o -5 -3 1 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