#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180957 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/37/2203762.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_2203762_Fobs loop_ _publ_author_name 'Coker, Nathan L.' 'Krause Bauer, Jeanette A.' 'Elder, R. C.' _publ_section_title ; (1,4,7,10,13,16-Hexaoxacyclooctadecane)potassium dithiocyanatoaurate(I) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m814 _journal_page_last m816 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.814 _cell_angle_beta 70.486 _cell_angle_gamma 73.894 _cell_length_a 7.2401 _cell_length_b 8.0946 _cell_length_c 10.2386 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.6666 _cod_data_source_file hb6045Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HB6045 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.75 _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, -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 1 0 0 2350.53 2420.33 14.20 o 2 0 0 4951.45 4950.82 29.60 o 3 0 0 3372.59 3441.96 29.86 o 4 0 0 3536.85 3576.85 37.77 o 5 0 0 1166.15 1174.23 19.78 o 6 0 0 767.81 734.34 14.21 o 7 0 0 523.23 455.60 50.36 o 8 0 0 253.92 260.78 6.34 o 9 0 0 95.38 100.62 6.24 o 10 0 0 249.90 246.30 28.15 o -9 1 0 347.87 349.13 10.72 o -8 1 0 503.62 492.61 17.85 o -7 1 0 1142.55 1096.95 23.52 o -6 1 0 864.62 820.44 22.63 o -5 1 0 3972.51 3880.67 36.74 o -4 1 0 2003.54 1945.46 22.42 o -3 1 0 4789.73 4851.68 31.13 o -2 1 0 5327.20 5492.84 32.17 o -1 1 0 9967.48 9991.57 42.63 o 0 1 0 1734.95 1752.91 10.31 o 1 1 0 2966.48 3085.59 28.01 o 2 1 0 3854.57 4000.60 47.73 o 3 1 0 2895.96 2951.89 55.32 o 4 1 0 457.11 436.38 10.15 o 5 1 0 1967.12 1941.11 29.37 o 6 1 0 360.48 355.11 9.64 o 7 1 0 407.72 408.95 13.73 o 8 1 0 181.46 196.70 27.47 o 9 1 0 412.34 433.14 16.78 o 10 1 0 108.65 128.82 9.54 o -9 2 0 106.52 96.52 12.95 o -8 2 0 600.02 590.79 19.66 o -7 2 0 278.53 283.27 6.80 o -6 2 0 1879.33 1875.61 31.10 o -5 2 0 624.28 596.73 15.01 o -4 2 0 2564.17 2568.75 23.45 o -3 2 0 1629.91 1663.28 15.41 o -2 2 0 2549.36 2601.93 25.73 o -1 2 0 2403.67 2519.48 20.96 o 0 2 0 398.57 390.81 5.96 o 1 2 0 225.98 193.90 16.55 o 2 2 0 4676.66 4807.36 48.07 o 3 2 0 2181.81 2158.20 33.19 o 4 2 0 4045.83 4048.48 54.55 o 5 2 0 970.34 917.05 44.28 o 6 2 0 1900.09 1880.83 31.65 o 7 2 0 859.95 902.94 36.72 o 8 2 0 1288.24 1218.46 32.44 o 9 2 0 235.63 230.17 9.45 o 10 2 0 186.53 217.96 13.29 o -9 3 0 233.10 230.26 17.14 o -8 3 0 106.78 124.98 9.21 o -7 3 0 184.07 177.74 6.62 o -6 3 0 541.68 506.84 10.09 o -5 3 0 915.43 916.45 18.01 o -4 3 0 263.49 283.23 6.58 o -3 3 0 1949.94 1945.89 22.12 o -2 3 0 1753.49 1771.63 22.63 o -1 3 0 4963.88 5061.64 40.50 o 0 3 0 3777.88 3870.36 32.14 o 1 3 0 10207.01 10268.22 56.80 o 2 3 0 1805.08 1761.13 21.66 o 3 3 0 5364.00 5435.34 47.81 o 4 3 0 2795.61 2804.12 44.74 o 5 3 0 3448.77 3456.06 55.90 o 6 3 0 905.71 874.51 23.48 o 7 3 0 1693.07 1751.28 32.15 o 8 3 0 521.64 544.43 15.06 o 9 3 0 190.51 193.80 9.48 o 10 3 0 139.98 135.12 7.83 o -8 4 0 252.03 273.50 14.80 o -7 4 0 359.96 376.64 10.54 o -6 4 0 661.13 600.19 16.25 o -5 4 0 287.33 298.20 6.81 o -4 4 0 2041.93 1990.84 28.37 o -3 4 0 1741.19 1710.60 24.27 o -2 4 0 3951.25 4045.17 43.86 o -1 4 0 2913.50 2918.81 31.95 o 0 4 0 7334.56 7420.05 53.47 o 1 4 0 3846.65 3948.27 38.13 o 2 4 0 7158.60 7436.01 56.17 o 3 4 0 2117.12 2160.65 28.04 o 4 4 0 1788.17 1815.52 27.23 o 5 4 0 708.69 711.43 15.53 o 6 4 0 1297.00 1278.86 31.66 o 7 4 0 154.46 147.34 6.32 o 8 4 0 144.22 163.94 7.41 o 9 4 0 124.60 117.26 16.17 o 10 4 0 237.62 262.75 12.95 o -8 5 0 155.01 176.88 16.36 o -7 5 0 594.44 578.86 11.55 o -6 5 0 383.76 364.33 22.65 o -5 5 0 1187.59 1159.22 25.44 o -4 5 0 1046.46 1050.84 25.19 o -3 5 0 3334.35 3319.68 39.77 o -2 5 0 917.11 917.66 16.74 o -1 5 0 2605.16 2575.20 36.36 o 0 5 0 973.96 981.41 16.36 o 1 5 0 1291.14 1311.37 18.87 o 2 5 0 1884.75 1919.68 23.80 o 3 5 0 1276.60 1257.18 20.66 o 4 5 0 952.06 951.53 18.29 o 5 5 0 590.77 620.85 13.83 o 6 5 0 261.61 269.35 6.11 o 7 5 0 962.94 974.23 20.11 o 8 5 0 78.39 88.19 13.37 o 9 5 0 458.84 509.82 18.02 o -7 6 0 76.99 80.50 8.54 o -6 6 0 372.09 386.88 8.78 o -5 6 0 579.44 565.92 12.00 o -4 6 0 754.74 749.72 15.92 o -3 6 0 247.90 250.45 9.03 o -2 6 0 1131.70 1135.96 20.07 o -1 6 0 825.44 799.25 15.36 o 0 6 0 981.29 994.34 17.40 o 1 6 0 606.19 622.65 11.57 o 2 6 0 2241.41 2214.50 27.73 o 3 6 0 150.38 151.84 6.91 o 4 6 0 1738.87 1742.51 40.04 o 5 6 0 1513.39 1504.27 25.91 o 6 6 0 1492.69 1480.60 38.96 o 7 6 0 441.88 451.62 31.66 o 8 6 0 805.58 853.37 37.79 o 9 6 0 373.74 414.79 14.77 o -6 7 0 131.14 152.61 13.57 o -5 7 0 130.24 159.10 13.26 o -4 7 0 322.06 338.15 9.13 o -3 7 0 599.16 589.48 13.24 o -2 7 0 472.58 476.71 15.76 o -1 7 0 1346.49 1427.57 30.68 o 0 7 0 1540.31 1570.64 24.77 o 1 7 0 3846.95 3916.77 43.10 o 2 7 0 297.28 303.62 6.74 o 3 7 0 2805.00 2801.24 55.46 o 4 7 0 1611.55 1674.43 26.73 o 5 7 0 1312.57 1367.44 23.81 o 6 7 0 573.53 610.41 15.22 o 7 7 0 613.82 620.83 24.35 o 8 7 0 224.40 276.42 17.34 o 9 7 0 190.97 203.76 21.62 o -5 8 0 160.57 169.33 18.45 o -4 8 0 718.90 776.34 22.12 o -3 8 0 285.25 285.26 24.04 o -2 8 0 1429.53 1440.49 23.36 o -1 8 0 883.37 903.50 15.87 o 0 8 0 1148.39 1143.98 19.80 o 1 8 0 942.90 928.17 21.02 o 2 8 0 1524.70 1517.72 54.18 o 3 8 0 1300.80 1355.54 33.60 o 4 8 0 850.36 874.45 20.95 o 5 8 0 137.59 138.89 10.71 o 6 8 0 360.35 426.62 16.36 o 7 8 0 69.43 45.39 10.13 o 8 8 0 199.26 254.80 17.14 o -4 9 0 247.02 261.65 14.32 o -3 9 0 499.56 479.52 11.79 o -2 9 0 317.81 321.44 10.32 o -1 9 0 612.95 602.26 12.78 o 0 9 0 312.37 310.87 20.38 o 1 9 0 343.53 341.94 20.17 o 2 9 0 214.89 222.33 9.17 o 3 9 0 607.21 559.86 19.29 o 4 9 0 98.96 91.95 10.32 o 5 9 0 392.46 370.12 14.42 o 6 9 0 191.61 213.11 13.05 o 7 9 0 326.47 328.63 15.39 o 8 9 0 139.75 189.35 19.29 o -3 10 0 109.45 113.71 47.34 o -2 10 0 328.48 360.33 24.25 o -1 10 0 144.45 148.97 6.92 o 0 10 0 384.98 379.44 12.71 o 1 10 0 254.36 255.79 7.90 o 2 10 0 451.98 432.07 12.86 o 3 10 0 132.14 127.98 12.47 o 4 10 0 640.84 653.95 20.06 o 5 10 0 271.83 241.36 13.05 o 6 10 0 626.07 612.07 21.82 o 7 10 0 215.12 198.70 16.56 o -1 11 0 312.32 378.94 30.78 o 0 11 0 188.62 224.61 20.26 o 1 11 0 588.76 577.70 13.08 o 2 11 0 452.08 432.26 16.17 o 3 11 0 633.55 614.21 19.09 o 4 11 0 252.92 230.64 14.80 o 5 11 0 340.42 349.86 16.36 o -4 -11 1 335.43 303.70 15.00 o -3 -11 1 247.71 272.92 15.39 o -2 -11 1 499.01 449.60 17.14 o -1 -11 1 212.30 202.92 20.45 o 0 -11 1 575.45 574.59 17.24 o 1 -11 1 188.31 191.95 13.33 o -6 -10 1 264.75 227.92 15.39 o -5 -10 1 521.33 548.37 20.45 o -4 -10 1 248.00 213.11 13.05 o -3 -10 1 404.98 429.15 12.27 o -2 -10 1 160.25 151.50 8.92 o -1 -10 1 324.76 334.65 7.88 o 0 -10 1 143.00 147.34 7.82 o 1 -10 1 333.80 349.22 19.50 o 2 -10 1 55.25 74.90 18.80 o 3 -10 1 253.93 277.33 13.15 o -7 -9 1 108.07 119.80 13.05 o -6 -9 1 261.06 252.27 13.83 o -5 -9 1 105.48 134.41 11.88 o -4 -9 1 544.74 548.76 23.18 o -3 -9 1 145.05 130.33 8.96 o -2 -9 1 599.39 602.19 19.18 o -1 -9 1 198.90 209.13 7.69 o 0 -9 1 542.19 518.53 20.95 o 1 -9 1 155.41 164.33 7.82 o 2 -9 1 563.64 596.96 13.15 o 3 -9 1 523.11 529.89 13.62 o 4 -9 1 228.60 236.58 27.08 o -8 -8 1 28.19 40.91 13.83 o -7 -8 1 235.20 252.07 14.42 o -6 -8 1 150.36 179.02 12.08 o -5 -8 1 673.04 639.34 25.91 o -4 -8 1 252.15 278.16 17.53 o -3 -8 1 821.99 850.60 40.52 o -2 -8 1 1195.73 1157.73 25.71 o -1 -8 1 1449.42 1430.79 29.78 o 0 -8 1 1150.75 1095.27 24.18 o 1 -8 1 1412.37 1429.55 29.23 o 2 -8 1 471.19 456.52 16.19 o 3 -8 1 848.89 896.67 32.34 o 4 -8 1 180.07 204.30 9.90 o 5 -8 1 397.97 393.66 13.93 o -8 -7 1 604.95 614.40 21.04 o -7 -7 1 287.72 235.51 13.44 o -6 -7 1 1029.43 1061.67 43.64 o -5 -7 1 966.67 926.16 68.18 o -4 -7 1 1218.87 1282.90 30.98 o -3 -7 1 1209.06 1236.40 37.50 o -2 -7 1 1937.50 1983.80 37.07 o -1 -7 1 1527.57 1492.36 29.96 o 0 -7 1 1545.65 1551.39 23.71 o 1 -7 1 577.73 576.85 11.65 o 2 -7 1 1504.88 1513.96 25.67 o 3 -7 1 168.72 182.78 6.32 o 4 -7 1 480.96 499.72 17.20 o 5 -7 1 148.00 165.43 13.37 o 6 -7 1 237.80 249.99 10.29 o -9 -6 1 278.67 300.36 12.03 o -8 -6 1 401.49 465.77 15.78 o -7 -6 1 925.73 914.83 26.98 o -6 -6 1 853.18 836.61 17.80 o -5 -6 1 981.84 1006.17 19.89 o -4 -6 1 386.17 392.25 9.44 o -3 -6 1 4867.34 4848.03 49.17 o -2 -6 1 191.33 188.66 6.13 o -1 -6 1 616.09 600.22 10.94 o 0 -6 1 395.72 419.98 8.51 o 1 -6 1 1161.04 1149.99 19.42 o 2 -6 1 557.74 551.54 12.48 o 3 -6 1 711.29 699.58 13.48 o 4 -6 1 686.59 675.36 16.71 o 5 -6 1 467.77 453.36 19.39 o 6 -6 1 213.04 220.38 8.02 o 7 -6 1 413.77 440.45 11.02 o -9 -5 1 104.03 110.85 5.92 o -8 -5 1 429.00 445.21 13.53 o -7 -5 1 153.95 173.01 14.19 o -6 -5 1 419.35 413.67 15.96 o -5 -5 1 385.00 372.60 10.85 o -4 -5 1 1883.95 1904.17 29.73 o -3 -5 1 206.76 209.95 5.00 o -2 -5 1 1516.30 1528.51 35.46 o -1 -5 1 1888.37 1914.56 22.63 o 0 -5 1 2544.12 2582.74 29.82 o 1 -5 1 951.01 918.61 16.70 o 2 -5 1 2546.74 2515.32 32.25 o 3 -5 1 1302.32 1285.30 21.00 o 4 -5 1 1251.68 1221.50 25.81 o 5 -5 1 790.12 747.71 16.68 o 6 -5 1 953.88 918.81 29.91 o 7 -5 1 276.60 294.28 14.36 o 8 -5 1 293.60 260.74 11.43 o -9 -4 1 391.91 423.19 10.03 o -8 -4 1 90.66 94.54 6.23 o -7 -4 1 504.36 528.66 29.22 o -6 -4 1 411.08 427.67 9.07 o -5 -4 1 1260.31 1246.27 23.95 o -4 -4 1 1602.25 1656.72 27.58 o -3 -4 1 2047.72 2094.89 35.31 o -2 -4 1 2715.79 2717.72 28.57 o -1 -4 1 7367.01 7343.85 59.71 o 0 -4 1 4901.23 5072.85 41.41 o 1 -4 1 6609.68 6638.07 55.51 o 2 -4 1 1725.84 1742.62 23.90 o 3 -4 1 2536.73 2476.27 27.64 o 4 -4 1 901.06 887.78 19.04 o 5 -4 1 1641.08 1571.96 30.42 o 6 -4 1 198.96 192.43 10.04 o 7 -4 1 309.97 287.16 13.58 o 8 -4 1 71.89 84.01 8.33 o -9 -3 1 274.38 280.64 9.37 o -8 -3 1 763.48 745.57 18.18 o -7 -3 1 556.26 561.86 12.55 o -6 -3 1 2073.17 2133.14 44.35 o -5 -3 1 2077.88 2108.72 43.34 o -4 -3 1 3414.13 3298.35 50.73 o -3 -3 1 3602.14 3550.04 38.61 o -2 -3 1 7690.62 7896.34 56.44 o -1 -3 1 1126.63 1044.06 10.62 o 0 -3 1 4141.96 4050.85 22.52 o 1 -3 1 2297.50 2324.63 37.28 o 2 -3 1 3973.85 4064.69 32.89 o 3 -3 1 545.45 561.55 15.77 o 4 -3 1 2051.79 2037.55 32.28 o 5 -3 1 451.62 428.74 8.74 o 6 -3 1 202.73 179.74 6.57 o 7 -3 1 302.33 298.00 10.26 o 8 -3 1 307.64 315.64 27.67 o 9 -3 1 75.06 88.41 9.36 o -9 -2 1 371.82 386.57 28.73 o -8 -2 1 207.99 212.79 8.01 o -7 -2 1 1243.57 1230.91 31.32 o -6 -2 1 1194.41 1208.04 23.38 o -5 -2 1 2172.39 2174.26 41.07 o -4 -2 1 1305.62 1322.72 28.14 o -3 -2 1 3528.68 3491.08 46.55 o -2 -2 1 677.87 677.46 16.65 o -1 -2 1 6614.65 6706.73 35.32 o 0 -2 1 113.68 134.72 3.42 o 1 -2 1 1636.31 1624.29 15.54 o 2 -2 1 661.49 644.80 8.24 o 3 -2 1 4758.41 4746.03 51.81 o 4 -2 1 1253.56 1172.21 23.42 o 5 -2 1 820.07 787.90 19.16 o 6 -2 1 1319.06 1281.20 21.24 o 7 -2 1 1156.60 1118.65 20.53 o 8 -2 1 325.60 330.32 8.00 o 9 -2 1 346.39 366.35 15.04 o -9 -1 1 117.05 121.75 7.85 o -8 -1 1 382.04 388.69 10.94 o -7 -1 1 208.56 198.23 6.27 o -6 -1 1 1247.04 1268.93 54.23 o -5 -1 1 166.72 174.72 12.40 o -4 -1 1 1871.32 1913.00 28.04 o -3 -1 1 844.94 839.40 22.40 o -2 -1 1 3279.78 3306.58 38.57 o -1 -1 1 8960.43 9051.46 45.78 o 0 -1 1 5070.53 5120.29 60.51 o 1 -1 1 10829.50 10695.27 66.30 o 2 -1 1 3795.28 3801.64 39.97 o 3 -1 1 2041.51 1988.26 28.99 o 4 -1 1 6268.54 6281.49 69.40 o 5 -1 1 1116.25 1066.37 22.86 o 6 -1 1 2737.18 2737.89 45.49 o 7 -1 1 426.25 430.66 18.70 o 8 -1 1 731.54 728.81 15.95 o 9 -1 1 186.22 185.53 8.36 o -9 0 1 210.93 205.63 10.61 o -8 0 1 391.23 382.68 8.50 o -7 0 1 850.51 827.81 17.49 o -6 0 1 186.63 189.42 3.91 o -5 0 1 2025.45 2011.05 30.36 o -4 0 1 2333.81 2294.23 30.42 o -3 0 1 4201.07 4218.34 40.22 o -2 0 1 6196.18 6515.71 46.50 o -1 0 1 13911.98 13708.05 62.66 o 0 0 1 2879.51 1408.32 650.73 o 1 0 1 11580.28 11670.33 41.57 o 2 0 1 12701.63 12779.34 66.16 o 3 0 1 7672.61 7832.49 42.13 o 4 0 1 537.02 512.94 7.96 o 5 0 1 2399.56 2425.71 26.84 o 6 0 1 723.60 699.66 19.52 o 7 0 1 427.49 398.92 47.43 o 8 0 1 90.35 92.57 9.64 o 9 0 1 310.23 312.11 10.55 o 10 0 1 87.24 86.85 22.01 o -9 1 1 190.64 184.99 10.54 o -8 1 1 293.27 310.97 28.64 o -7 1 1 869.48 832.80 17.36 o -6 1 1 1798.30 1786.58 33.38 o -5 1 1 1956.50 1916.52 25.73 o -4 1 1 3278.75 3287.17 34.01 o -3 1 1 4534.13 4654.41 38.47 o -2 1 1 14101.13 14448.50 66.15 o -1 1 1 1318.07 1488.50 13.28 o 0 1 1 9638.50 9223.09 61.52 o 1 1 1 4798.50 4774.42 28.65 o 2 1 1 3756.70 3802.43 23.41 o 3 1 1 1478.82 1521.11 18.10 o 4 1 1 2479.77 2503.56 31.35 o 5 1 1 678.44 692.27 13.90 o 6 1 1 626.96 641.81 13.25 o 7 1 1 597.01 579.13 26.79 o 8 1 1 658.14 703.86 37.50 o 9 1 1 101.06 101.84 7.02 o 10 1 1 208.05 238.05 18.04 o -9 2 1 283.07 311.49 16.56 o -8 2 1 224.97 236.03 32.63 o -7 2 1 816.33 792.59 17.80 o -6 2 1 341.96 336.11 7.74 o -5 2 1 2094.13 2118.28 26.66 o -4 2 1 1314.28 1332.23 18.39 o -3 2 1 1710.32 1723.13 19.92 o -2 2 1 479.02 473.77 10.34 o -1 2 1 4519.86 4614.69 35.13 o 0 2 1 5710.95 5899.62 37.79 o 1 2 1 2514.52 2474.11 26.25 o 2 2 1 98.61 102.72 3.71 o 3 2 1 2935.76 2842.32 38.98 o 4 2 1 1753.34 1729.06 31.75 o 5 2 1 3312.43 3273.90 42.13 o 6 2 1 1471.23 1467.87 28.39 o 7 2 1 1578.63 1558.07 27.84 o 8 2 1 451.80 436.85 24.25 o 9 2 1 725.08 770.32 53.38 o 10 2 1 156.48 167.47 11.29 o -8 3 1 429.96 439.67 16.36 o -7 3 1 136.04 163.63 16.85 o -6 3 1 461.95 461.81 8.90 o -5 3 1 215.13 211.38 5.08 o -4 3 1 1277.63 1202.30 17.01 o -3 3 1 1100.77 1134.34 17.70 o -2 3 1 1835.04 1792.54 23.28 o -1 3 1 3270.92 3304.85 32.05 o 0 3 1 9035.77 9270.19 56.57 o 1 3 1 3169.49 3266.37 27.64 o 2 3 1 8023.88 8177.94 67.77 o 3 3 1 4339.80 4492.33 40.28 o 4 3 1 4204.65 4189.05 56.72 o 5 3 1 1801.69 1717.02 34.78 o 6 3 1 2730.09 2665.11 41.35 o 7 3 1 382.96 361.10 8.85 o 8 3 1 683.04 693.96 19.41 o 9 3 1 283.33 270.98 8.87 o 10 3 1 327.53 374.15 19.58 o -8 4 1 143.97 164.61 15.19 o -7 4 1 311.14 298.05 11.88 o -6 4 1 467.69 458.64 57.56 o -5 4 1 1445.38 1374.58 28.12 o -4 4 1 996.67 968.22 16.63 o -3 4 1 2552.58 2587.34 32.38 o -2 4 1 3720.37 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