#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:00:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180941 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/21/2202161.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_2202161_Fobs loop_ _publ_author_name 'Hossain, Md. Alamgir' 'Powell, Douglas R.' 'Bowman-James, Kristin' _publ_section_title ; A potassium crown ether complex with dichloroaurate(I) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m57 _journal_page_last m58 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.785 _cell_angle_gamma 90.000 _cell_length_a 8.7583 _cell_length_b 7.9237 _cell_length_c 13.8393 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7005 _cod_data_source_file su6009Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01054 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 6197.16 6408.63 134.20 o 4 0 0 31084.94 32537.29 799.17 o 6 0 0 11918.58 12125.32 254.77 o 8 0 0 8264.72 8020.88 251.57 o 10 0 0 5020.51 4772.01 155.68 o 1 1 0 8857.44 9391.46 161.80 o 2 1 0 3720.76 4037.60 89.18 o 3 1 0 3428.36 3451.13 78.76 o 4 1 0 1425.48 1420.93 19.57 o 5 1 0 7747.58 7669.92 101.35 o 6 1 0 81.78 69.40 3.61 o 7 1 0 2535.86 2527.84 56.41 o 8 1 0 25.57 21.25 4.43 o 9 1 0 2589.95 2511.62 60.60 o 10 1 0 3.09 -4.77 6.68 o 11 1 0 1299.87 1290.10 36.36 o 0 2 0 32744.44 34266.22 980.30 o 1 2 0 24597.92 27542.51 485.08 o 2 2 0 33712.42 33140.25 488.19 o 3 2 0 1080.67 1156.79 26.25 o 4 2 0 22024.25 22196.97 382.60 o 5 2 0 262.86 241.86 5.27 o 6 2 0 10366.79 10152.48 214.70 o 7 2 0 21.18 21.26 7.51 o 8 2 0 7829.24 7815.96 138.28 o 9 2 0 4.73 5.13 6.15 o 10 2 0 3581.96 3511.39 101.40 o 11 2 0 0.17 0.00 7.87 o 1 3 0 2172.97 2259.55 46.80 o 2 3 0 243.29 273.21 6.46 o 3 3 0 17561.93 18590.52 308.05 o 4 3 0 66.55 61.96 5.30 o 5 3 0 2474.07 2450.58 44.94 o 6 3 0 59.58 61.18 4.63 o 7 3 0 3800.79 3767.19 68.50 o 8 3 0 39.25 42.21 5.09 o 9 3 0 2113.93 2103.58 41.32 o 10 3 0 18.22 29.95 5.72 o 11 3 0 503.31 515.54 19.59 o 0 4 0 6519.10 7019.36 202.54 o 1 4 0 203.64 198.76 6.56 o 2 4 0 31050.38 33610.68 920.60 o 3 4 0 95.26 86.92 2.95 o 4 4 0 9744.85 9688.38 168.83 o 5 4 0 195.09 184.01 10.46 o 6 4 0 10565.94 10634.40 186.20 o 7 4 0 84.35 75.65 5.20 o 8 4 0 5578.74 5505.69 99.40 o 9 4 0 69.71 70.43 6.07 o 10 4 0 2884.77 2874.97 88.37 o 11 4 0 5.85 7.54 5.47 o 1 5 0 8895.28 9700.23 228.42 o 2 5 0 1389.82 1624.31 35.98 o 3 5 0 4141.82 4207.44 72.97 o 4 5 0 535.92 479.23 22.16 o 5 5 0 4511.55 4504.21 80.86 o 6 5 0 86.27 76.91 5.28 o 7 5 0 2941.42 2836.70 53.32 o 8 5 0 0.36 -3.25 4.71 o 9 5 0 1295.77 1221.05 26.82 o 10 5 0 132.31 139.64 11.02 o 0 6 0 13152.59 14545.50 418.41 o 1 6 0 46.02 53.77 5.48 o 2 6 0 7222.46 7485.39 159.39 o 3 6 0 242.24 247.28 6.88 o 4 6 0 7378.38 7397.77 158.79 o 5 6 0 50.65 46.88 6.38 o 6 6 0 8164.28 8150.95 175.65 o 7 6 0 48.51 54.61 5.61 o 8 6 0 2386.37 2320.57 45.47 o 9 6 0 16.02 15.53 5.59 o 10 6 0 2433.01 2481.07 45.97 o 1 7 0 6132.67 6810.42 164.50 o 2 7 0 65.11 67.43 5.37 o 3 7 0 2705.21 2702.83 61.12 o 4 7 0 123.76 109.70 11.57 o 5 7 0 3728.47 3797.54 116.03 o 6 7 0 55.72 66.50 7.73 o 7 7 0 1760.97 1785.81 97.64 o 8 7 0 22.11 24.31 7.97 o 9 7 0 852.73 881.11 21.82 o 0 8 0 3356.55 3627.79 108.25 o 1 8 0 101.10 105.37 6.98 o 2 8 0 5770.89 5926.60 128.30 o 3 8 0 36.00 28.23 7.32 o 4 8 0 4721.63 4785.13 105.81 o 5 8 0 35.46 30.86 6.94 o 6 8 0 2520.25 2533.53 60.28 o 7 8 0 268.30 274.09 13.30 o 8 8 0 2664.92 2807.49 108.79 o 1 9 0 2963.51 3140.90 56.86 o 2 9 0 1.27 -7.24 7.24 o 3 9 0 3150.18 3328.11 75.69 o 4 9 0 22.33 24.39 7.16 o 5 9 0 980.24 960.43 27.60 o 6 9 0 3.19 7.00 7.51 o 7 9 0 1450.88 1507.38 82.70 o 0 10 0 2413.41 2425.65 77.32 o 1 10 0 120.52 126.88 12.09 o 2 10 0 3197.20 3321.93 73.01 o 3 10 0 24.69 11.16 8.67 o 4 10 0 2317.76 2255.78 52.50 o 5 10 0 8.13 10.80 7.14 o 1 11 0 1643.65 1790.39 61.08 o 2 11 0 4.61 -5.40 8.77 o -11 0 1 4808.15 4813.01 158.38 o -9 0 1 3000.10 2892.42 97.25 o -7 0 1 5176.28 5130.15 169.79 o -5 0 1 36659.86 37012.14 1237.16 o -3 0 1 24975.61 24104.28 509.53 o -1 0 1 34772.94 31169.81 651.20 o 1 0 1 27215.69 26057.93 404.75 o 3 0 1 15093.58 15600.48 263.27 o 5 0 1 17833.75 18544.73 313.02 o 7 0 1 15752.70 15878.11 247.91 o 9 0 1 2335.55 2197.48 76.07 o 11 0 1 4684.33 4698.12 155.16 o -12 1 1 1250.23 1329.72 38.31 o -11 1 1 5.94 5.64 8.05 o -10 1 1 2207.21 2199.81 87.08 o -9 1 1 368.29 351.07 13.85 o -8 1 1 2438.65 2290.65 65.33 o -7 1 1 603.51 581.95 13.54 o -6 1 1 8030.54 8012.13 119.85 o -5 1 1 278.96 290.44 6.15 o -4 1 1 4800.10 4631.55 69.37 o -3 1 1 170.17 168.81 3.70 o -2 1 1 14779.18 14953.62 221.02 o -1 1 1 680.55 687.68 9.42 o 1 1 1 134.02 143.82 5.15 o 2 1 1 11108.25 11726.00 173.12 o 3 1 1 104.42 119.86 3.00 o 4 1 1 5634.73 5745.22 66.29 o 5 1 1 811.35 783.26 9.98 o 6 1 1 9318.68 9425.97 118.29 o 7 1 1 1926.43 1848.84 29.78 o 8 1 1 906.77 922.20 25.52 o 9 1 1 195.14 184.58 10.26 o 10 1 1 1758.12 1735.16 47.69 o 11 1 1 0.07 4.63 7.60 o -12 2 1 44.83 42.71 13.44 o -11 2 1 2056.34 2013.25 82.53 o -10 2 1 191.86 170.40 10.67 o -9 2 1 5943.98 5815.88 104.70 o -8 2 1 44.10 41.79 6.19 o -7 2 1 8750.60 8851.20 155.36 o -6 2 1 2010.98 2054.80 46.63 o -5 2 1 13448.87 13760.21 267.09 o -4 2 1 607.36 601.52 18.24 o -3 2 1 24729.92 25081.67 370.14 o -2 2 1 112.32 122.15 2.44 o -1 2 1 37663.38 36308.84 655.28 o 0 2 1 147.23 157.28 4.38 o 1 2 1 24294.34 24988.15 439.07 o 2 2 1 0.62 4.71 2.24 o 3 2 1 29111.23 28492.27 490.04 o 4 2 1 804.04 800.46 15.93 o 5 2 1 8343.95 8361.66 124.72 o 6 2 1 325.11 322.15 8.76 o 7 2 1 11729.18 11606.16 202.82 o 8 2 1 571.16 557.98 13.87 o 9 2 1 6179.36 6086.99 137.49 o 10 2 1 314.33 327.64 14.43 o 11 2 1 2424.00 2388.20 112.40 o -11 3 1 5.99 8.30 7.10 o -10 3 1 1061.69 1026.26 32.15 o -9 3 1 2.67 -2.01 4.61 o -8 3 1 7361.66 7427.35 131.96 o -7 3 1 120.58 113.95 5.86 o -6 3 1 2165.49 2102.12 48.15 o -5 3 1 384.60 375.65 9.39 o -4 3 1 5526.00 5642.60 99.13 o -3 3 1 159.49 151.04 3.65 o -2 3 1 12885.04 13582.88 178.49 o -1 3 1 1174.37 1346.34 23.75 o 0 3 1 8512.38 9443.25 194.93 o 1 3 1 46.69 54.07 2.39 o 2 3 1 8378.69 8552.06 148.27 o 3 3 1 662.05 714.78 14.40 o 4 3 1 11491.89 11514.41 199.44 o 5 3 1 0.26 1.16 3.25 o 6 3 1 609.79 603.88 31.86 o 7 3 1 346.00 336.43 9.81 o 8 3 1 5504.19 5493.47 84.28 o 9 3 1 0.74 6.91 4.98 o 10 3 1 1134.40 1164.01 28.29 o 11 3 1 21.47 23.05 8.44 o -11 4 1 2047.83 2018.30 75.88 o -10 4 1 248.45 236.63 10.56 o -9 4 1 4800.02 4754.01 87.03 o -8 4 1 5.20 3.81 4.62 o -7 4 1 8067.91 8055.05 142.50 o -6 4 1 29.48 28.13 5.07 o -5 4 1 7953.28 8034.10 140.99 o -4 4 1 952.82 931.68 15.58 o -3 4 1 17397.48 18024.34 266.34 o -2 4 1 111.15 134.29 2.75 o -1 4 1 14581.17 15743.80 364.15 o 0 4 1 20.55 21.85 2.75 o 1 4 1 20230.26 21636.33 465.42 o 2 4 1 1568.08 1697.82 60.45 o 3 4 1 16905.83 17327.70 550.78 o 4 4 1 668.64 623.85 13.56 o 5 4 1 10102.22 9955.54 217.73 o 6 4 1 1331.84 1286.26 25.83 o 7 4 1 4504.87 4361.87 89.27 o 8 4 1 3.33 3.42 3.83 o 9 4 1 5663.17 5765.08 89.22 o 10 4 1 64.30 66.09 5.21 o 11 4 1 1664.44 1739.10 50.00 o -11 5 1 6.82 4.16 6.92 o -10 5 1 1668.98 1738.46 47.22 o -9 5 1 218.63 210.59 8.93 o -8 5 1 1265.45 1213.76 26.00 o -7 5 1 889.77 860.99 19.38 o -6 5 1 4222.78 4201.25 76.16 o -5 5 1 3.76 2.52 3.57 o -4 5 1 7244.04 7427.34 158.71 o -3 5 1 10.09 6.17 2.48 o -2 5 1 2986.69 3083.51 39.11 o -1 5 1 561.19 548.50 11.20 o 0 5 1 11023.76 12252.08 249.24 o 1 5 1 1.95 1.55 4.23 o 2 5 1 3432.25 3577.05 89.27 o 3 5 1 0.17 7.35 4.83 o 4 5 1 5353.70 5302.27 114.39 o 5 5 1 1585.49 1558.31 30.37 o 6 5 1 3706.83 3653.22 66.75 o 7 5 1 161.19 151.45 6.89 o 8 5 1 1574.26 1520.49 27.01 o 9 5 1 125.14 126.38 6.35 o 10 5 1 1360.93 1428.40 24.96 o -10 6 1 1.74 2.93 9.23 o -9 6 1 2561.03 2501.98 78.87 o -8 6 1 46.63 49.08 6.07 o -7 6 1 4621.06 4657.11 85.01 o -6 6 1 122.04 123.89 8.67 o -5 6 1 9444.99 9759.77 208.54 o -4 6 1 35.50 42.01 10.02 o -3 6 1 5610.96 5906.35 146.51 o -2 6 1 1.89 4.29 1.73 o -1 6 1 9863.46 10103.25 283.93 o 0 6 1 345.32 363.39 8.52 o 1 6 1 15702.57 17095.21 402.34 o 2 6 1 2.48 -0.85 3.04 o 3 6 1 4390.15 4466.96 97.08 o 4 6 1 48.15 46.41 5.84 o 5 6 1 11177.36 11374.79 241.94 o 6 6 1 0.46 5.11 7.08 o 7 6 1 3059.33 3030.55 57.17 o 8 6 1 50.18 52.46 4.93 o 9 6 1 2219.61 2149.72 36.92 o 10 6 1 1.38 4.92 5.12 o -9 7 1 65.28 67.93 9.18 o -8 7 1 771.58 756.78 23.75 o -7 7 1 55.69 53.96 7.55 o -6 7 1 3171.50 3202.75 84.17 o -5 7 1 41.58 30.50 6.54 o -4 7 1 3703.73 3765.40 83.97 o -3 7 1 266.54 258.57 10.32 o -2 7 1 3421.56 3646.58 76.85 o -1 7 1 366.22 370.83 6.57 o 0 7 1 6012.05 6402.70 110.19 o 1 7 1 734.68 761.08 23.38 o 2 7 1 3396.54 3565.10 107.05 o 3 7 1 2.91 3.19 4.96 o 4 7 1 1693.35 1712.14 41.19 o 5 7 1 7.51 -1.84 5.82 o 6 7 1 3769.12 3766.67 130.30 o 7 7 1 242.93 249.46 21.82 o 8 7 1 1404.02 1407.22 42.76 o 9 7 1 21.45 31.61 8.44 o -8 8 1 1.88 -3.86 8.18 o -7 8 1 3431.54 3527.93 187.18 o -6 8 1 136.48 137.61 22.73 o -5 8 1 2956.99 2934.89 80.67 o -4 8 1 222.51 237.99 11.20 o -3 8 1 5777.98 5888.05 128.21 o -2 8 1 332.79 314.09 12.09 o -1 8 1 6379.65 6744.98 116.54 o 0 8 1 206.08 211.45 6.32 o 1 8 1 4234.94 4376.96 95.44 o 2 8 1 367.24 361.14 12.78 o 3 8 1 6783.22 6977.10 150.74 o 4 8 1 259.24 258.05 11.38 o 5 8 1 3333.64 3306.57 125.06 o 6 8 1 34.99 31.86 10.46 o 7 8 1 2766.37 2770.71 86.32 o 8 8 1 0.49 -7.34 16.45 o -7 9 1 10.39 10.36 12.45 o -6 9 1 969.45 1028.52 50.15 o -5 9 1 3.29 -1.47 7.07 o -4 9 1 2249.75 2265.61 54.30 o -3 9 1 0.91 -5.95 5.95 o -2 9 1 4150.92 4443.80 98.31 o -1 9 1 1.84 -1.72 5.00 o 0 9 1 768.26 781.72 21.70 o 1 9 1 64.73 68.16 4.69 o 2 9 1 3288.63 3351.25 72.85 o 3 9 1 8.27 21.35 5.68 o 4 9 1 1947.96 1911.47 44.73 o 5 9 1 3.50 -3.98 5.48 o 6 9 1 1118.28 1043.69 28.25 o -5 10 1 1434.80 1389.36 49.71 o -4 10 1 78.76 79.76 11.31 o -3 10 1 4493.73 4697.03 142.50 o -2 10 1 17.11 2.54 7.94 o 0 10 1 18.14 12.61 8.35 o 1 10 1 2223.52 2250.57 72.80 o 2 10 1 210.76 205.40 7.77 o 3 10 1 3543.42 3632.62 60.28 o 4 10 1 118.51 112.52 6.74 o 5 10 1 2123.51 2091.94 37.67 o -2 11 1 902.66 961.36 37.99 o -1 11 1 272.92 309.17 18.53 o 1 11 1 116.84 112.04 12.77 o 2 11 1 1458.58 1529.73 54.18 o -12 0 2 563.00 519.55 28.96 o -10 0 2 7621.76 7802.83 247.73 o -8 0 2 3280.47 3215.77 71.00 o -6 0 2 18270.95 18580.91 437.04 o -4 0 2 13890.64 13422.74 280.73 o -2 0 2 6654.05 6421.42 134.78 o 0 0 2 27617.35 26101.71 929.78 o 2 0 2 31023.71 30494.04 513.78 o 4 0 2 12172.61 12524.49 171.63 o 6 0 2 12976.34 13318.36 195.66 o 8 0 2 4292.34 4225.95 136.32 o 10 0 2 3738.82 3671.79 122.41 o -12 1 2 75.35 71.80 10.50 o -11 1 2 1977.72 2008.26 51.72 o -10 1 2 0.60 -4.53 6.95 o -9 1 2 3171.21 3077.39 57.37 o -8 1 2 49.59 43.02 4.80 o -7 1 2 4745.42 4749.75 82.57 o -6 1 2 309.64 285.39 6.53 o -5 1 2 12611.45 13130.65 194.57 o -4 1 2 2098.04 2223.52 34.14 o -3 1 2 5458.56 5588.03 83.24 o -2 1 2 3388.73 3545.77 47.13 o -1 1 2 27225.59 25909.36 393.46 o 0 1 2 778.41 867.80 13.18 o 1 1 2 33196.78 32689.93 372.41 o 2 1 2 4326.46 4726.21 54.53 o 3 1 2 6059.77 6263.13 82.77 o 4 1 2 240.88 222.45 3.75 o 5 1 2 10049.79 10312.90 136.00 o 6 1 2 78.60 67.65 2.48 o 7 1 2 3191.58 3208.99 45.31 o 8 1 2 7.25 10.68 3.16 o 9 1 2 2182.27 2091.15 51.63 o 10 1 2 64.96 74.15 8.47 o 11 1 2 1719.98 1725.35 45.77 o -12 2 2 1993.81 2031.69 75.04 o -11 2 2 547.54 559.85 34.95 o -10 2 2 3064.09 3003.36 80.69 o -9 2 2 361.00 357.98 11.02 o -8 2 2 6760.84 6734.97 119.83 o -7 2 2 746.96 682.03 15.41 o -6 2 2 9178.74 9102.76 159.08 o -5 2 2 406.05 427.25 8.13 o -4 2 2 15817.03 16109.46 238.49 o -3 2 2 562.75 558.68 8.32 o -2 2 2 27446.02 27067.02 354.95 o -1 2 2 2804.27 3100.19 51.94 o 0 2 2 7191.33 7573.64 93.73 o 1 2 2 195.91 199.05 4.62 o 2 2 2 23432.05 23508.50 341.06 o 3 2 2 42.98 47.73 2.35 o 4 2 2 19002.33 19115.27 251.07 o 5 2 2 145.82 140.62 3.63 o 6 2 2 7450.41 7285.87 109.52 o 7 2 2 88.81 82.56 7.64 o 8 2 2 5918.90 5953.69 85.27 o 9 2 2 75.64 69.68 4.54 o 10 2 2 3105.30 3101.18 74.52 o 11 2 2 11.67 11.17 8.22 o -11 3 2 1064.35 1047.61 38.11 o -10 3 2 8.08 12.89 5.17 o -9 3 2 2020.80 1934.85 38.37 o -8 3 2 3.17 8.02 6.32 o -7 3 2 6445.02 6533.30 116.11 o -6 3 2 0.30 33.64 22.20 o -5 3 2 2827.79 2811.61 51.09 o -4 3 2 70.90 77.01 3.63 o -3 3 2 17206.66 17746.81 233.22 o -2 3 2 18.98 19.96 2.42 o -1 3 2 14051.16 15182.77 204.53 o 0 3 2 2.53 8.75 1.28 o 1 3 2 3975.55 4090.48 91.41 o 2 3 2 1062.70 1156.18 40.32 o 3 3 2 13880.53 13804.94 279.15 o 4 3 2 11.48 11.65 3.14 o 5 3 2 4551.10 4391.56 78.21 o 6 3 2 551.75 499.11 10.14 o 7 3 2 3610.49 3510.68 54.75 o 8 3 2 27.80 32.06 3.36 o 9 3 2 2782.00 2785.65 42.51 o 10 3 2 8.03 11.33 4.03 o 11 3 2 633.27 649.59 22.73 o -11 4 2 3.26 5.84 6.20 o -10 4 2 2110.07 2002.32 53.46 o -9 4 2 146.12 139.03 9.62 o -8 4 2 7399.53 7402.88 215.14 o -7 4 2 9.10 6.33 4.35 o -6 4 2 5474.88 5235.72 113.83 o -5 4 2 53.75 53.57 4.82 o -4 4 2 11747.16 11906.25 176.88 o -3 4 2 118.54 100.98 3.01 o -2 4 2 22602.84 23844.34 346.54 o -1 4 2 1298.15 1323.55 18.93 o 0 4 2 13129.65 13750.63 232.49 o 1 4 2 1986.04 2128.39 41.37 o 2 4 2 16721.82 17285.38 314.30 o 3 4 2 464.62 471.46 13.14 o 4 4 2 10243.24 9870.08 193.22 o 5 4 2 215.69 186.79 10.71 o 6 4 2 6521.31 6234.55 94.72 o 7 4 2 135.08 138.25 7.10 o 8 4 2 5878.40 5966.75 107.04 o 9 4 2 4.66 3.15 3.94 o 10 4 2 2861.09 2895.79 44.91 o -11 5 2 1072.23 1049.92 35.57 o -10 5 2 6.52 3.72 5.42 o -9 5 2 2055.99 2045.64 42.81 o -8 5 2 41.37 44.50 8.40 o -7 5 2 2369.16 2325.57 44.51 o -6 5 2 328.10 318.60 9.43 o -5 5 2 5366.07 5414.06 96.44 o -4 5 2 439.99 449.14 10.14 o -3 5 2 4489.13 4730.85 70.29 o -2 5 2 0.50 0.19 2.03 o -1 5 2 7289.28 7845.84 106.50 o 0 5 2 1141.80 1179.24 21.71 o 1 5 2 6869.08 7309.27 124.66 o 2 5 2 42.74 48.56 9.76 o 3 5 2 4864.80 4813.73 152.20 o 4 5 2 458.75 424.96 18.06 o 5 5 2 2987.18 2952.61 54.26 o 6 5 2 1.20 4.08 3.22 o 7 5 2 4671.51 4689.72 78.95 o 8 5 2 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