#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/58/2015803.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_2015803_Fobs loop_ _publ_author_name 'Wood, Matthew R.' 'Brettell, Thomas A.' 'Lalancette, Roger A.' _publ_section_title ; The gold(III) tetrachloride salt of L-cocaine ; _journal_coeditor_code GZ3036 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m33 _journal_page_last m35 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.7358 _cell_length_b 9.4543 _cell_length_c 29.9093 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.8283 _[local]_cod_data_source_file gz3036Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10306MW in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.89 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 95681.50 79674.19 5600.56 o 4 0 0 59564.61 58076.00 4692.34 o 6 0 0 10565.95 10348.31 857.24 o 8 0 0 1650.69 1883.74 119.59 o 1 1 0 2699.45 2871.38 118.83 o 2 1 0 1221.97 1314.99 60.42 o 3 1 0 10451.43 9752.75 464.56 o 4 1 0 3546.00 3418.30 184.71 o 5 1 0 4082.51 4243.79 256.09 o 6 1 0 1115.94 1087.69 77.91 o 7 1 0 8826.69 8814.56 406.99 o 8 1 0 571.97 553.80 74.45 o 9 1 0 1154.65 1373.71 167.14 o 0 2 0 64994.56 59384.81 3123.26 o 1 2 0 370.42 533.08 23.07 o 2 2 0 3021.44 3109.62 137.85 o 3 2 0 46343.93 46955.53 2683.51 o 4 2 0 11215.71 10511.03 1329.29 o 5 2 0 4383.22 4745.49 233.20 o 6 2 0 651.34 660.70 47.35 o 7 2 0 3686.48 3784.63 186.77 o 8 2 0 173.21 116.58 39.19 o 9 2 0 287.98 356.02 57.31 o 1 3 0 489.78 562.24 23.07 o 2 3 0 2392.60 2586.88 130.45 o 3 3 0 229.21 239.04 25.85 o 4 3 0 4572.79 4321.53 236.58 o 5 3 0 2.38 26.58 13.35 o 6 3 0 2583.51 2548.50 88.54 o 7 3 0 12.26 13.52 15.56 o 8 3 0 1508.92 1665.22 149.88 o 9 3 0 3.82 10.10 28.56 o 0 4 0 18345.30 19191.77 1138.60 o 1 4 0 22573.73 22256.21 829.23 o 2 4 0 3393.78 4092.39 203.37 o 3 4 0 23898.57 22802.35 936.77 o 4 4 0 1373.06 1515.76 101.03 o 5 4 0 2493.95 2819.48 193.49 o 6 4 0 1719.11 1752.93 68.86 o 7 4 0 2708.24 2848.91 127.53 o 8 4 0 179.79 162.77 39.56 o 1 5 0 14.37 46.21 13.85 o 2 5 0 638.10 683.50 38.33 o 3 5 0 1665.76 1717.66 92.60 o 4 5 0 697.34 710.19 46.23 o 5 5 0 2988.54 2720.35 115.06 o 6 5 0 1683.22 1665.82 83.36 o 7 5 0 2744.90 2807.26 146.09 o 8 5 0 496.24 593.14 43.87 o 0 6 0 40074.56 33357.19 2898.13 o 1 6 0 375.71 541.94 39.13 o 2 6 0 16426.85 15403.80 740.25 o 3 6 0 131.39 222.35 25.23 o 4 6 0 10936.02 10585.82 512.77 o 5 6 0 164.64 192.52 21.00 o 6 6 0 4335.76 4317.53 165.25 o 7 6 0 2.99 11.81 19.59 o 1 7 0 118.68 142.32 26.63 o 2 7 0 310.09 248.58 29.41 o 3 7 0 1366.27 1223.94 114.19 o 4 7 0 838.77 756.32 43.57 o 5 7 0 1139.47 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4291.07 308.78 o -5 1 1 1716.51 1637.86 106.60 o -4 1 1 9354.06 8888.66 376.85 o -3 1 1 18359.20 18163.05 913.98 o -2 1 1 783.19 763.33 44.54 o -1 1 1 10460.04 10677.30 449.63 o 0 1 1 1384.87 1639.46 61.19 o 1 1 1 10731.07 11443.28 529.73 o 2 1 1 783.93 824.60 38.66 o 3 1 1 19042.32 19374.87 957.48 o 4 1 1 10080.21 9820.88 533.58 o 5 1 1 1877.74 1606.05 105.68 o 6 1 1 4700.12 4892.42 403.19 o 7 1 1 4081.46 4112.59 200.35 o 8 1 1 1657.04 1796.91 162.16 o 9 1 1 477.87 509.19 41.09 o -9 2 1 148.10 130.97 21.51 o -8 2 1 830.89 843.73 91.77 o -7 2 1 1410.47 1476.67 74.03 o -6 2 1 4019.95 4008.19 192.61 o -5 2 1 1217.12 1415.48 74.43 o -4 2 1 9703.40 9102.11 561.54 o -3 2 1 8182.10 8166.84 453.92 o -2 2 1 6059.84 6403.62 329.75 o -1 2 1 5845.39 5742.19 246.79 o 0 2 1 91634.88 92612.76 3349.83 o 1 2 1 6092.16 6228.36 221.95 o 2 2 1 4358.45 4911.58 333.51 o 3 2 1 7996.57 7433.03 453.10 o 4 2 1 9973.00 10233.47 906.75 o 5 2 1 1079.48 1168.74 72.55 o 6 2 1 4154.99 3769.91 191.13 o 7 2 1 1579.72 1728.96 164.56 o 8 2 1 764.32 764.37 89.56 o 9 2 1 126.47 193.21 24.32 o -9 3 1 658.64 681.07 67.57 o -8 3 1 85.68 53.56 32.80 o -7 3 1 4016.73 4018.71 197.46 o -6 3 1 1242.45 1194.92 46.17 o -5 3 1 1058.92 909.14 247.54 o -4 3 1 4360.79 4657.15 279.49 o -3 3 1 2527.65 2709.71 154.15 o -2 3 1 2962.38 3376.77 176.25 o -1 3 1 4930.35 5308.80 193.82 o 0 3 1 68917.17 71115.41 2381.54 o 1 3 1 5558.50 5987.92 194.07 o 2 3 1 2422.46 2620.84 144.53 o 3 3 1 2445.49 2283.65 152.41 o 4 3 1 4578.51 4752.70 231.29 o 5 3 1 863.86 771.02 55.45 o 6 3 1 1137.69 1046.10 45.17 o 7 3 1 3941.33 3889.60 154.22 o 8 3 1 67.31 83.54 35.63 o 9 3 1 613.60 687.59 68.43 o -8 4 1 806.22 869.19 59.62 o -7 4 1 1347.35 1385.18 62.03 o -6 4 1 2846.09 2798.71 103.57 o -5 4 1 1683.21 1931.87 119.19 o -4 4 1 9837.57 9580.86 552.19 o -3 4 1 7582.25 8041.08 498.23 o -2 4 1 7236.69 7270.54 379.96 o -1 4 1 2602.38 2816.40 136.87 o 0 4 1 19474.41 17855.80 747.02 o 1 4 1 3605.17 3711.31 159.71 o 2 4 1 8050.33 8394.76 381.17 o 3 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129.31 231.16 29.73 o 3 6 1 14875.39 14212.69 763.69 o 4 6 1 669.86 635.66 44.76 o 5 6 1 3733.91 3677.79 145.64 o 6 6 1 623.59 620.61 35.75 o 7 6 1 1603.60 1804.44 95.29 o -7 7 1 349.32 391.52 39.07 o -6 7 1 1135.98 1259.82 100.49 o -5 7 1 451.43 409.92 23.33 o -4 7 1 820.31 857.48 45.05 o -3 7 1 2174.70 2212.63 96.15 o -2 7 1 903.83 901.45 65.58 o -1 7 1 1388.68 1549.86 152.58 o 1 7 1 1465.54 1552.63 191.28 o 2 7 1 843.43 871.33 55.51 o 3 7 1 1786.38 1630.59 128.95 o 4 7 1 766.17 717.35 39.31 o 5 7 1 462.93 438.35 26.65 o 6 7 1 1134.16 1352.02 74.80 o 7 7 1 331.46 352.21 37.10 o -6 8 1 795.65 858.13 47.37 o -5 8 1 246.09 236.58 16.62 o -4 8 1 985.13 863.16 40.58 o -3 8 1 629.92 628.12 36.62 o -2 8 1 1698.00 1605.46 58.96 o -1 8 1 672.44 635.88 37.11 o 0 8 1 2639.61 2277.86 84.10 o 1 8 1 707.09 635.40 31.33 o 2 8 1 1702.59 1667.47 59.17 o 3 8 1 556.03 555.44 51.97 o 4 8 1 1004.97 915.88 48.81 o 5 8 1 243.17 246.80 40.91 o 6 8 1 780.54 775.19 62.90 o -5 9 1 306.12 304.66 26.90 o -4 9 1 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21.98 o 1 4 2 19200.38 19317.89 717.75 o 2 4 2 83.94 100.47 15.16 o 3 4 2 10956.27 11505.19 453.01 o 4 4 2 2520.48 2267.74 116.87 o 5 4 2 2956.66 2986.19 186.46 o 6 4 2 2862.29 2863.74 115.68 o 7 4 2 1632.34 1694.76 87.11 o 8 4 2 591.41 648.15 72.97 o -8 5 2 304.41 342.50 49.14 o -7 5 2 1111.98 1240.25 71.15 o -6 5 2 3765.15 3561.26 168.33 o -5 5 2 1490.60 1536.33 75.67 o -4 5 2 9532.92 9760.06 563.57 o -3 5 2 4316.02 4224.61 204.09 o -2 5 2 14688.93 15202.45 967.18 o -1 5 2 3682.51 3537.07 362.40 o 0 5 2 38964.42 36655.61 2244.87 o 1 5 2 4211.90 4219.07 178.13 o 2 5 2 13906.76 15245.81 728.75 o 3 5 2 3974.46 3919.37 203.35 o 4 5 2 9646.21 9646.05 469.52 o 5 5 2 1392.14 1441.03 67.09 o 6 5 2 3776.22 3826.67 169.42 o 7 5 2 1172.54 1307.69 62.55 o 8 5 2 290.03 322.30 38.21 o -7 6 2 1950.44 1945.56 165.72 o -6 6 2 1319.35 1423.49 64.28 o -5 6 2 1153.58 1106.90 53.12 o -4 6 2 2910.40 2838.22 148.18 o -3 6 2 1911.60 1858.08 101.13 o -2 6 2 5101.29 5119.83 256.68 o -1 6 2 812.99 792.52 65.67 o 0 6 2 4721.15 4555.22 228.80 o 1 6 2 920.76 964.65 55.43 o 2 6 2 5659.74 5267.06 308.14 o 3 6 2 1806.39 1882.33 100.28 o 4 6 2 3075.35 2908.83 148.10 o 5 6 2 1122.65 1032.41 50.02 o 6 6 2 1493.83 1566.88 64.99 o 7 6 2 1975.20 2183.52 109.30 o -7 7 2 612.44 572.23 57.86 o -6 7 2 862.59 1002.59 56.81 o -5 7 2 484.56 506.73 25.93 o -4 7 2 3014.66 2658.24 131.43 o -3 7 2 911.72 925.19 46.54 o -2 7 2 3520.82 3315.42 222.63 o -1 7 2 198.54 183.29 45.33 o 0 7 2 8418.18 8375.11 744.10 o 1 7 2 307.81 329.35 31.15 o 2 7 2 3570.85 3685.19 180.41 o 3 7 2 1063.21 1080.12 61.05 o 4 7 2 3299.12 3083.85 117.50 o 5 7 2 478.06 543.20 47.61 o 6 7 2 804.60 864.64 56.26 o 7 7 2 644.68 700.97 37.14 o -6 8 2 146.36 157.42 18.89 o -5 8 2 303.16 329.48 18.94 o -4 8 2 350.55 353.34 26.79 o -3 8 2 676.73 626.20 23.79 o -2 8 2 69.08 66.46 16.01 o -1 8 2 1139.13 1079.85 43.94 o 0 8 2 53.17 92.29 14.10 o 1 8 2 1019.73 1006.81 44.24 o 2 8 2 148.30 179.71 15.66 o 3 8 2 714.11 627.43 49.30 o 4 8 2 353.32 383.67 28.99 o 5 8 2 256.96 279.17 28.01 o 6 8 2 136.63 133.18 19.35 o -5 9 2 460.57 468.55 26.00 o -4 9 2 164.78 141.52 15.20 o -3 9 2 1505.27 1491.77 64.25 o -2 9 2 70.89 67.11 13.06 o -1 9 2 1569.96 1444.55 58.54 o 0 9 2 3.32 8.56 9.73 o 1 9 2 1649.41 1579.71 67.73 o 2 9 2 81.82 91.36 17.74 o 3 9 2 1444.94 1354.47 78.82 o 4 9 2 164.24 147.86 16.55 o 5 9 2 527.08 544.96 45.21 o -4 10 2 236.07 237.19 17.75 o -3 10 2 418.15 409.04 26.97 o -2 10 2 220.77 241.87 22.28 o -1 10 2 709.36 688.43 30.48 o 0 10 2 73.54 64.52 10.12 o 1 10 2 682.24 628.52 34.87 o 2 10 2 214.21 231.94 29.12 o 3 10 2 442.56 363.23 28.44 o 4 10 2 250.84 271.11 28.62 o -2 11 2 429.09 414.79 25.80 o -1 11 2 239.04 261.56 45.64 o 0 11 2 553.78 525.62 25.58 o 1 11 2 262.09 333.50 22.13 o 2 11 2 431.08 395.95 26.57 o 1 0 3 2353.07 2396.10 100.28 o 2 0 3 3642.16 3582.79 218.92 o 3 0 3 25.38 75.70 13.07 o 4 0 3 19427.04 18404.31 1058.83 o 5 0 3 5.62 28.63 22.54 o 6 0 3 9667.47 8774.06 515.98 o 7 0 3 240.43 223.89 22.15 o 8 0 3 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