#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201772.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_2201772_Fobs loop_ _publ_author_name 'Gorlov, Mikhail' 'Fischer, Andreas' 'Kloo, Lars' _publ_section_title ; Potassium tetrachlorogallate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i70 _journal_page_last i71 _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 93.290 _cell_angle_gamma 90.000 _cell_length_a 7.2230 _cell_length_b 10.4380 _cell_length_c 9.3190 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7799 _[local]_cod_data_source_file br6095Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kgacl4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 132.54 _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 6 0 0 306.70 276.40 8.35 o 8 0 0 370.31 354.12 13.36 o 2 1 0 16.53 22.37 1.21 o 3 1 0 902.99 885.95 12.78 o 4 1 0 627.31 625.87 10.48 o 5 1 0 30.64 33.94 1.34 o 6 1 0 0.53 2.76 4.98 o 7 1 0 4.01 123.09 22.93 o 8 1 0 181.89 193.16 8.79 o 9 1 0 147.70 139.79 22.69 o 1 2 0 6153.96 6005.71 142.99 o 2 2 0 2941.41 2929.35 40.75 o 3 2 0 1912.31 1847.08 28.30 o 4 2 0 4755.16 4687.05 88.14 o 5 2 0 2193.00 2213.34 55.05 o 6 2 0 467.41 521.72 11.53 o 7 2 0 217.86 317.72 14.90 o 8 2 0 703.14 769.08 19.70 o 9 2 0 137.38 124.46 12.18 o 1 3 0 3448.86 3367.84 60.59 o 2 3 0 30.73 20.40 1.33 o 3 3 0 275.34 246.97 5.53 o 4 3 0 2828.41 2697.07 57.25 o 5 3 0 1187.15 1195.91 25.21 o 6 3 0 82.28 85.91 4.47 o 7 3 0 1.21 44.52 10.32 o 8 3 0 257.89 230.96 9.29 o 9 3 0 10.07 -1.30 7.52 o 0 4 0 811.99 931.89 31.71 o 1 4 0 304.44 226.58 4.95 o 2 4 0 303.57 275.59 7.11 o 3 4 0 914.18 815.53 14.25 o 4 4 0 1068.96 1047.51 18.32 o 5 4 0 2675.35 2721.17 66.32 o 6 4 0 179.44 209.35 14.66 o 7 4 0 983.61 1094.62 28.60 o 8 4 0 142.94 143.40 8.67 o 1 5 0 1586.57 1579.50 33.68 o 2 5 0 151.17 131.96 4.30 o 3 5 0 620.64 626.80 13.51 o 4 5 0 581.20 582.54 17.35 o 5 5 0 250.01 246.36 6.87 o 6 5 0 29.95 28.77 14.97 o 7 5 0 0.04 20.11 4.67 o 8 5 0 293.18 285.81 21.59 o 0 6 0 2228.99 2422.71 84.59 o 1 6 0 17568.01 18019.10 1064.39 o 2 6 0 123.59 114.08 4.21 o 3 6 0 7664.35 7413.85 169.62 o 4 6 0 1183.82 1111.56 48.56 o 5 6 0 834.24 808.98 21.77 o 6 6 0 323.36 337.45 22.54 o 7 6 0 337.07 317.41 10.55 o 8 6 0 60.90 65.65 9.10 o 1 7 0 231.79 260.95 9.14 o 2 7 0 392.80 382.75 19.13 o 3 7 0 525.71 515.56 26.91 o 4 7 0 175.57 161.63 14.22 o 5 7 0 20.72 15.38 4.66 o 6 7 0 62.56 89.53 8.95 o 7 7 0 53.69 49.18 7.46 o 0 8 0 3653.02 4071.65 139.19 o 1 8 0 4.11 5.66 6.25 o 2 8 0 740.70 756.55 19.94 o 3 8 0 353.59 350.70 11.34 o 4 8 0 1180.41 1133.08 42.06 o 5 8 0 2.82 11.31 6.81 o 6 8 0 207.97 221.23 14.20 o 7 8 0 301.76 292.53 24.11 o 1 9 0 33.19 37.38 4.66 o 2 9 0 258.30 239.08 9.05 o 3 9 0 14.18 10.97 5.92 o 4 9 0 84.71 73.30 9.63 o 5 9 0 63.45 54.36 8.47 o 6 9 0 49.57 61.12 9.13 o 0 10 0 251.55 284.86 15.20 o 1 10 0 150.37 176.74 8.29 o 2 10 0 182.49 186.25 18.41 o 3 10 0 32.76 36.63 6.56 o 4 10 0 489.41 507.22 23.73 o 5 10 0 23.25 4.66 9.95 o 6 10 0 291.50 294.55 18.60 o 1 11 0 194.75 238.12 18.18 o 2 11 0 1.31 7.02 6.69 o 3 11 0 9.76 15.40 11.09 o 4 11 0 6.05 -1.64 13.59 o 5 11 0 108.41 130.94 13.63 o 0 12 0 706.37 764.15 32.33 o 1 12 0 189.34 189.91 11.37 o 2 12 0 550.05 457.48 17.91 o 3 12 0 160.41 142.67 17.00 o 4 12 0 160.38 118.07 17.70 o 1 13 0 23.08 16.34 7.81 o 2 13 0 13.92 17.12 10.79 o -9 0 1 232.37 141.23 14.01 o -7 0 1 462.73 482.49 15.89 o -5 0 1 3322.39 3228.40 81.29 o -3 0 1 4203.69 3926.73 88.98 o 3 0 1 5805.07 5708.16 114.67 o 5 0 1 4770.98 4735.28 88.34 o 7 0 1 2270.36 2337.19 67.15 o 9 0 1 363.62 384.09 21.46 o -9 1 1 53.10 21.79 8.50 o -8 1 1 743.22 720.12 16.23 o -7 1 1 565.43 557.80 20.22 o -6 1 1 74.17 82.27 4.09 o -5 1 1 2230.63 2136.51 29.45 o -4 1 1 3512.43 3678.42 50.72 o -3 1 1 7272.97 6701.37 113.54 o -2 1 1 7333.62 7067.02 142.46 o 1 1 1 30.96 28.03 1.40 o 2 1 1 13162.99 12111.55 327.86 o 3 1 1 742.96 722.29 11.62 o 4 1 1 756.11 708.55 12.44 o 5 1 1 124.98 120.54 3.56 o 6 1 1 985.21 977.71 16.95 o 7 1 1 16.47 134.12 21.53 o 8 1 1 225.48 228.22 22.71 o 9 1 1 0.08 1.78 8.24 o -9 2 1 123.68 108.57 11.79 o -8 2 1 359.46 425.46 11.40 o -7 2 1 541.68 576.80 15.79 o -6 2 1 6.10 29.01 7.27 o -5 2 1 2699.91 2594.10 56.30 o -4 2 1 1318.24 1317.43 24.90 o -3 2 1 7265.99 7125.87 123.00 o -2 2 1 6196.21 6140.75 104.99 o -1 2 1 14418.38 12188.93 290.73 o 0 2 1 5227.93 5863.49 97.65 o 1 2 1 7245.84 6887.75 544.37 o 2 2 1 700.14 620.41 10.85 o 3 2 1 2212.19 2251.64 32.19 o 4 2 1 7380.07 7069.53 158.45 o 5 2 1 138.18 150.27 7.87 o 6 2 1 2180.53 2154.44 41.72 o 7 2 1 286.29 291.17 10.35 o 8 2 1 363.96 351.60 14.85 o 9 2 1 15.86 16.10 15.03 o -9 3 1 159.00 132.35 9.82 o -8 3 1 176.30 202.76 13.52 o -7 3 1 207.24 212.26 7.82 o -6 3 1 5.17 16.82 3.64 o -5 3 1 27.09 34.38 2.74 o -4 3 1 6.82 10.55 9.01 o -3 3 1 45.99 47.81 2.24 o -2 3 1 340.65 346.31 5.71 o -1 3 1 2201.17 2352.08 37.49 o 0 3 1 1033.11 1199.11 20.79 o 1 3 1 150.65 223.97 4.61 o 2 3 1 903.71 878.02 14.31 o 3 3 1 22.59 23.89 1.99 o 4 3 1 4.77 8.93 1.16 o 5 3 1 9.95 13.44 1.64 o 6 3 1 569.27 657.02 39.30 o 7 3 1 184.08 257.72 10.10 o 8 3 1 7.53 3.87 7.27 o -8 4 1 484.46 425.49 22.00 o -7 4 1 69.81 252.20 13.63 o -6 4 1 165.37 174.46 7.17 o -5 4 1 169.67 171.87 6.20 o -4 4 1 10605.76 10018.76 209.84 o -3 4 1 252.28 206.14 7.50 o -2 4 1 2474.91 2419.81 47.27 o -1 4 1 2.39 1.55 1.11 o 1 4 1 8.48 5.82 2.33 o 2 4 1 1418.37 1359.91 84.41 o 3 4 1 4286.96 4038.81 72.91 o 4 4 1 2820.22 2799.91 48.47 o 5 4 1 350.20 328.00 8.72 o 6 4 1 307.62 325.75 13.29 o 7 4 1 788.37 862.74 35.51 o 8 4 1 126.99 128.81 10.99 o -8 5 1 0.02 7.18 7.45 o -7 5 1 162.53 145.96 10.00 o -6 5 1 489.94 497.63 13.00 o -5 5 1 929.23 907.64 19.57 o -4 5 1 613.16 593.22 12.18 o -3 5 1 1173.64 1135.36 23.17 o -2 5 1 453.75 443.04 9.40 o -1 5 1 5052.93 4795.66 104.40 o 0 5 1 29.12 43.13 3.51 o 1 5 1 3028.18 2817.22 110.98 o 2 5 1 1951.53 1947.20 42.98 o 3 5 1 2621.43 2564.65 57.90 o 4 5 1 160.62 141.79 4.44 o 5 5 1 26.31 30.50 3.58 o 6 5 1 81.61 68.67 24.57 o 7 5 1 43.11 120.54 9.21 o 8 5 1 2.22 -19.52 13.33 o -8 6 1 265.69 184.22 11.40 o -7 6 1 8.36 72.06 6.45 o -6 6 1 144.43 199.31 10.74 o -5 6 1 516.12 480.27 14.51 o -4 6 1 2864.95 2835.27 57.65 o -3 6 1 674.57 663.91 17.55 o -2 6 1 388.90 396.27 15.04 o -1 6 1 1187.60 1158.19 46.57 o 0 6 1 5319.71 6018.50 173.18 o 1 6 1 3347.04 3410.16 90.05 o 2 6 1 705.68 702.78 19.22 o 3 6 1 18.17 19.65 3.55 o 4 6 1 2907.19 2548.98 120.21 o 5 6 1 744.43 750.94 40.70 o 6 6 1 858.39 917.01 31.90 o 7 6 1 0.76 12.78 4.96 o 8 6 1 449.52 394.96 23.83 o -7 7 1 1.02 10.05 8.70 o -6 7 1 311.82 369.21 11.94 o -5 7 1 916.00 938.67 30.40 o -4 7 1 1856.54 1874.94 47.13 o -3 7 1 16.37 13.77 2.92 o -2 7 1 1455.99 1383.51 33.36 o -1 7 1 3041.21 2836.51 70.14 o 0 7 1 48.80 69.39 9.93 o 1 7 1 59.55 60.32 143.70 o 2 7 1 236.62 275.37 8.37 o 3 7 1 351.42 339.91 12.55 o 4 7 1 211.51 162.11 13.59 o 5 7 1 67.22 94.96 10.53 o 6 7 1 60.38 88.03 11.25 o 7 7 1 2.19 24.69 11.99 o -7 8 1 121.54 197.32 13.36 o -6 8 1 183.33 213.29 10.27 o -5 8 1 267.31 266.67 10.45 o -4 8 1 673.84 595.53 25.03 o -3 8 1 12.88 4.79 7.67 o -2 8 1 734.90 644.19 17.32 o -1 8 1 11.62 84.68 21.55 o 0 8 1 772.19 855.28 32.41 o 1 8 1 770.27 718.81 20.46 o 2 8 1 106.59 111.04 16.55 o 3 8 1 1149.79 1072.96 64.87 o 4 8 1 140.51 157.23 10.59 o 5 8 1 1565.95 1394.44 72.88 o 6 8 1 4.42 11.37 8.29 o 7 8 1 400.35 399.30 21.74 o -6 9 1 70.27 54.38 8.73 o -5 9 1 133.99 146.05 10.75 o -4 9 1 102.25 106.17 12.45 o -3 9 1 680.46 613.02 16.37 o -2 9 1 6.72 13.91 4.08 o -1 9 1 402.73 454.70 19.26 o 0 9 1 101.22 110.30 5.97 o 1 9 1 243.44 236.68 18.04 o 2 9 1 0.74 -1.75 5.27 o 3 9 1 502.58 465.18 14.55 o 4 9 1 21.26 20.74 7.13 o 5 9 1 24.46 17.86 8.11 o 6 9 1 54.83 70.09 13.07 o -6 10 1 40.69 56.66 17.08 o -5 10 1 261.43 240.88 15.92 o -4 10 1 147.21 169.86 14.50 o -3 10 1 1012.78 946.88 25.31 o -2 10 1 40.88 29.12 6.03 o -1 10 1 1929.68 1954.86 179.39 o 0 10 1 19.89 14.30 9.08 o 1 10 1 1067.97 1291.26 86.33 o 2 10 1 9.55 8.24 4.69 o 3 10 1 942.98 905.84 27.04 o 4 10 1 49.84 53.82 12.13 o 5 10 1 87.17 75.78 11.47 o 6 10 1 1.02 6.85 10.47 o -5 11 1 50.15 66.21 15.66 o -4 11 1 36.54 18.36 11.07 o -3 11 1 70.10 73.60 10.01 o -2 11 1 175.83 186.97 13.62 o -1 11 1 13.45 75.70 8.66 o 0 11 1 416.39 474.31 15.36 o 1 11 1 431.56 420.59 14.93 o 2 11 1 336.82 334.95 33.66 o 3 11 1 47.29 25.45 12.21 o 4 11 1 123.89 103.09 10.87 o 5 11 1 57.21 76.40 18.12 o -4 12 1 125.06 121.97 14.11 o -3 12 1 106.70 132.54 12.69 o -2 12 1 382.41 377.70 61.09 o -1 12 1 195.17 239.26 11.97 o 0 12 1 413.22 468.40 15.74 o 1 12 1 16.56 37.27 29.52 o 2 12 1 321.96 290.12 12.88 o 3 12 1 262.59 210.80 15.74 o -2 13 1 28.32 33.54 10.31 o -1 13 1 64.56 45.50 13.07 o 0 13 1 11.16 -6.56 11.32 o 1 13 1 20.33 26.87 18.28 o -8 0 2 555.95 486.72 24.48 o -6 0 2 115.04 145.87 7.51 o -4 0 2 11552.08 10135.92 327.05 o -2 0 2 218.52 361.13 8.74 o 2 0 2 420.62 429.88 14.78 o 4 0 2 375.87 408.98 13.76 o 6 0 2 882.06 882.59 27.73 o 8 0 2 186.54 201.91 15.78 o -9 1 2 263.51 228.01 11.50 o -8 1 2 25.38 38.80 5.07 o -7 1 2 609.67 626.73 18.63 o -6 1 2 80.48 105.38 32.75 o -5 1 2 1840.80 1855.28 27.17 o -4 1 2 352.81 351.87 5.80 o -3 1 2 6501.62 6300.74 91.37 o -2 1 2 330.72 370.62 6.05 o -1 1 2 15602.66 12777.44 557.17 o 0 1 2 1075.98 1289.02 28.13 o 1 1 2 8054.02 7379.87 193.71 o 2 1 2 15462.69 13407.41 377.86 o 3 1 2 6087.19 6119.58 111.47 o 4 1 2 2475.86 2352.93 39.61 o 5 1 2 192.82 207.03 4.32 o 6 1 2 1439.03 1487.15 113.45 o 7 1 2 305.99 339.18 15.18 o 8 1 2 22.11 29.54 18.26 o 9 1 2 13.34 19.91 8.38 o -9 2 2 28.42 25.78 5.66 o -8 2 2 635.76 621.69 25.05 o -7 2 2 27.47 78.99 10.01 o -6 2 2 19.13 39.46 82.75 o -5 2 2 54.32 57.99 3.62 o -4 2 2 5481.54 5230.41 91.07 o -3 2 2 1108.41 1156.92 18.61 o -2 2 2 83.15 107.96 2.33 o -1 2 2 3161.99 3264.93 254.51 o 0 2 2 10634.85 11193.38 293.35 o 1 2 2 11758.68 10747.14 272.29 o 2 2 2 1452.18 1264.70 24.39 o 3 2 2 1905.84 1908.56 33.49 o 4 2 2 3231.12 3126.65 58.34 o 5 2 2 793.52 789.94 20.27 o 6 2 2 1195.40 1265.67 30.50 o 7 2 2 162.72 145.41 8.44 o 8 2 2 141.70 146.59 21.24 o -8 3 2 1021.87 1058.55 26.35 o -7 3 2 413.34 498.85 14.38 o -6 3 2 1149.81 1274.14 32.86 o -5 3 2 2853.11 2894.43 64.98 o -4 3 2 1249.61 1318.89 29.67 o -3 3 2 206.09 201.87 6.59 o -2 3 2 2988.55 2769.67 42.89 o -1 3 2 395.87 413.98 7.32 o 0 3 2 3432.47 4029.90 71.79 o 1 3 2 2365.51 2456.35 42.94 o 2 3 2 2760.45 2649.50 95.31 o 3 3 2 6.14 3.91 1.49 o 4 3 2 572.69 540.72 9.80 o 5 3 2 5.66 8.41 2.23 o 6 3 2 949.00 1028.29 23.44 o 7 3 2 106.45 243.86 21.69 o 8 3 2 0.63 6.96 11.11 o -8 4 2 3.66 3.63 5.74 o -7 4 2 161.33 338.58 14.45 o -6 4 2 126.71 175.07 12.41 o -5 4 2 957.81 969.23 21.20 o -4 4 2 122.76 118.70 7.59 o -3 4 2 1218.73 1212.94 24.30 o -2 4 2 25.38 23.90 2.34 o -1 4 2 1177.13 1260.92 78.01 o 0 4 2 1236.20 1413.20 25.47 o 1 4 2 4232.95 4424.14 85.20 o 2 4 2 653.31 609.63 14.52 o 3 4 2 3490.15 3453.57 76.22 o 4 4 2 783.29 768.84 19.38 o 5 4 2 1896.57 1886.73 51.64 o 6 4 2 12.94 33.49 6.37 o 7 4 2 945.27 936.91 65.63 o 8 4 2 18.77 16.59 10.97 o -8 5 2 425.84 360.92 16.77 o -7 5 2 561.89 516.00 15.35 o -6 5 2 802.03 784.27 18.29 o -5 5 2 52.37 45.12 6.65 o -4 5 2 2382.98 2460.90 63.93 o -3 5 2 3716.40 3426.66 85.98 o -2 5 2 9610.85 9195.90 184.99 o -1 5 2 459.65 505.52 16.81 o 0 5 2 1971.87 2147.15 55.42 o 1 5 2 228.94 201.72 5.52 o 2 5 2 8063.55 7656.68 232.19 o 3 5 2 2171.56 2000.49 46.41 o 4 5 2 41.31 40.23 3.94 o 5 5 2 696.44 684.97 29.58 o 6 5 2 1131.16 1118.51 27.45 o 7 5 2 13.33 66.61 9.58 o 8 5 2 7.91 -19.97 13.31 o -8 6 2 46.95 35.58 10.23 o -7 6 2 98.44 100.54 8.61 o -6 6 2 41.66 198.11 18.86 o -5 6 2 637.08 646.85 19.24 o -4 6 2 158.31 147.10 9.21 o -3 6 2 951.76 945.48 22.51 o -2 6 2 548.65 568.13 13.68 o -1 6 2 2023.37 1985.96 46.61 o 0 6 2 38.71 41.37 3.56 o 1 6 2 22.04 200.96 53.40 o 2 6 2 121.65 93.02 4.86 o 3 6 2 668.55 746.46 21.69 o 4 6 2 99.76 84.67 4.75 o 5 6 2 6.12 32.15 8.41 o 6 6 2 355.18 316.84 16.60 o 7 6 2 521.38 504.01 30.85 o -7 7 2 185.69 190.39 18.30 o -6 7 2 169.83 143.71 16.79 o -5 7 2 16.89 23.65 6.67 o -4 7 2 351.75 347.02 11.09 o -3 7 2 802.96 836.73 46.17 o -2 7 2 1737.70 1752.26 34.64 o -1 7 2 155.83 202.82 145.90 o 0 7 2 1626.45 1919.70 51.73 o 1 7 2 2605.67 2464.65 68.68 o 2 7 2 2120.88 2130.70 55.91 o 3 7 2 1999.78 1894.90 50.92 o 4 7 2 81.02 77.41 10.09 o 5 7 2 650.65 624.00 28.31 o 6 7 2 143.24 129.94 13.35 o 7 7 2 240.15 253.83 17.56 o -7 8 2 118.40 168.41 25.10 o -6 8 2 0.84 -2.07 16.68 o -5 8 2 158.27 123.61 8.60 o -4 8 2 818.46 810.14 22.91 o -3 8 2 47.85 60.11 4.29 o -2 8 2 768.38 696.04 42.40 o -1 8 2 1084.53 1025.00 32.00 o 0 8 2 3412.48 3795.22 96.42 o 1 8 2 35.03 120.15 25.24 o 2 8 2 1630.44 1599.04 40.48 o 3 8 2 1217.20 1191.23 32.04 o 4 8 2 452.62 447.92 14.89 o 5 8 2 15.25 11.21 10.93 o 6 8 2 221.62 180.19 12.61 o 7 8 2 202.88 202.55 15.96 o -6 9 2 200.63 210.73 11.13 o -5 9 2 386.22 388.03 13.80 o -4 9 2 166.24 161.11 10.95 o -3 9 2 229.95 217.77 8.29 o -2 9 2 0.90 5.69 4.85 o -1 9 2 254.84 237.95 14.60 o 0 9 2 37.93 37.68 4.77 o 1 9 2 126.39 147.38 10.69 o 2 9 2 198.60 200.34 8.44 o 3 9 2 212.56 214.99 13.39 o 4 9 2 10.50 10.79 7.95 o 5 9 2 67.39 87.25 11.19 o 6 9 2 18.90 51.33 17.04 o -6 10 2 38.43 41.22 15.38 o -5 10 2 106.60 130.62 13.29 o -4 10 2 123.73 126.17 15.46 o -3 10 2 361.44 369.15 33.40 o -2 10 2 125.76 106.00 7.33 o -1 10 2 0.44 34.85 5.81 o 0 10 2 364.97 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17.43 17.17 10.13 o 0 4 11 11.63 -2.68 7.17 o 1 4 11 7.74 8.07 8.99 o -1 5 11 354.59 323.77 15.63 o 0 5 11 6.02 6.07 11.18 o