#------------------------------------------------------------------------------ #$Date: 2020-09-25 08:57:49 +0300 (Fri, 25 Sep 2020) $ #$Revision: 256762 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108668.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_2108668 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.4638 _cell_length_b 14.4638 _cell_length_c 19.8369 _exptl_crystal_F_000 3720.00 _reflns_d_resolution_high 0.6500 _cod_data_source_file je5031Vsup6.hkl _cod_data_source_block V _shelx_title ' test in R-3c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1131.41 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' 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 2 0 26179.53 25159.82 243.68 o 0 3 0 37698.49 34867.47 469.90 o -2 4 0 483063.03 482580.94 7437.34 o -1 5 0 524710.38 506293.19 6187.47 o -3 6 0 182728.41 163817.80 4300.69 o 0 6 0 955493.88 950032.00 44019.46 o -2 7 0 909.64 1121.05 30.88 o -4 8 0 448.62 654.75 55.27 o -1 8 0 2354.96 2072.76 51.23 o -3 9 0 12927.27 12813.35 113.18 o 0 9 0 52469.65 50455.47 613.65 o -5 10 0 1280077.62 1330864.88 17698.91 o -2 10 0 56025.27 56671.69 463.50 o -4 11 0 32299.08 32460.08 280.29 o -1 11 0 167425.75 167642.95 1589.08 o -6 12 0 139926.86 141621.52 1654.35 o -3 12 0 24339.43 23652.75 233.61 o 0 12 0 116534.31 115540.38 1369.43 o -5 13 0 78.65 201.87 59.12 o -2 13 0 1799.42 1782.57 81.01 o -7 14 0 62603.79 61825.12 755.97 o -4 14 0 2530.74 2562.56 81.70 o -1 14 0 2860.62 2961.36 81.66 o -6 15 0 15514.42 15149.50 184.57 o -3 15 0 4657.58 4646.85 117.26 o 0 15 0 103845.59 102347.25 1434.57 o -8 16 0 6047.83 6106.86 223.75 o -5 16 0 160127.42 157534.12 1407.15 o -2 16 0 1933.30 1996.97 82.46 o -7 17 0 17611.36 17297.56 252.24 o -4 17 0 6493.02 6441.32 129.81 o -1 17 0 50187.94 49463.89 534.96 o -9 18 0 88.38 236.37 164.45 o -6 18 0 13866.30 13215.88 184.40 o -3 18 0 8275.28 7598.34 146.10 o 0 18 0 8760.96 8100.39 240.84 o -8 19 0 4662.55 4435.09 134.61 o -5 19 0 430.95 505.62 76.73 o -2 19 0 2802.36 2746.11 115.29 o -10 20 0 39096.57 39908.29 645.44 o -7 20 0 15788.34 15683.62 235.83 o -4 20 0 1902.26 1854.42 104.63 o -9 21 0 3047.72 3192.18 124.12 o -6 21 0 9582.97 9510.50 205.96 o -11 22 0 42819.36 42781.88 697.25 o -2 3 1 95375.39 92991.34 647.14 o -1 4 1 199472.03 196013.16 1312.63 o -3 5 1 210450.64 202990.73 1709.67 o -5 6 1 226.75 207.31 27.23 o -2 6 1 40359.14 39871.59 413.02 o -4 7 1 73270.64 68481.06 594.12 o -1 7 1 32858.18 32802.99 434.95 o -6 8 1 1250.84 1306.62 45.64 o -3 8 1 223332.22 222814.92 1871.29 o -8 9 1 137596.38 136062.48 1222.47 o -5 9 1 27093.90 26669.61 349.88 o -2 9 1 219465.72 218508.42 2296.30 o -7 10 1 209731.03 205517.84 1558.82 o -4 10 1 63544.11 63120.78 544.01 o -1 10 1 11223.97 10934.49 126.25 o -9 11 1 13337.51 13613.66 162.39 o -6 11 1 32519.36 32245.53 313.02 o -3 11 1 25155.81 24868.27 270.55 o -11 12 1 10893.59 10598.64 131.14 o -8 12 1 71695.55 72470.84 659.17 o -5 12 1 341.16 387.18 51.11 o -2 12 1 117543.45 119347.24 993.16 o -10 13 1 63963.61 63962.87 550.73 o -7 13 1 1024.96 1029.89 49.45 o -4 13 1 98304.22 99633.66 898.04 o -1 13 1 295.58 468.73 72.42 o -12 14 1 72351.96 72234.10 624.03 o -9 14 1 18053.87 17612.82 200.92 o -6 14 1 23419.75 23242.48 247.86 o -3 14 1 3620.48 4061.82 98.47 o -14 15 1 36629.04 35853.02 339.50 o -11 15 1 135.86 319.92 58.24 o -8 15 1 157891.05 158039.38 1309.57 o -5 15 1 423.17 529.05 59.98 o -2 15 1 110051.52 108408.78 986.09 o -13 16 1 33970.55 34135.48 402.46 o -10 16 1 140.08 276.18 69.22 o -7 16 1 130.26 304.91 58.49 o -4 16 1 47179.17 47294.12 464.73 o -1 16 1 10757.08 10948.12 178.04 o -15 17 1 19564.49 19779.07 257.02 o -12 17 1 12288.03 11924.23 169.31 o -9 17 1 730.40 960.50 76.80 o -6 17 1 17220.83 17164.31 227.70 o -3 17 1 25074.30 24998.78 282.55 o -17 18 1 2434.72 2428.08 108.36 o -14 18 1 49995.90 50522.94 606.48 o -11 18 1 1393.80 1559.87 92.33 o -8 18 1 67223.52 65658.34 680.95 o -5 18 1 1656.30 1518.63 83.72 o -2 18 1 36603.77 35355.91 410.25 o -16 19 1 980.61 1073.16 102.39 o -13 19 1 15257.80 15805.72 402.91 o -10 19 1 23658.40 23373.17 297.56 o -7 19 1 20623.40 20396.10 272.23 o -4 19 1 13723.70 12760.61 187.04 o -1 19 1 8916.67 8751.99 178.33 o -18 20 1 24181.30 24362.32 352.22 o -15 20 1 4231.00 4246.25 176.36 o -12 20 1 58823.34 58388.79 733.55 o -9 20 1 16510.98 16012.52 239.21 o -6 20 1 2938.63 2803.92 115.37 o -3 20 1 32410.47 33073.88 397.89 o -14 21 1 21297.63 21124.93 328.88 o -11 21 1 7596.11 7744.61 188.77 o -8 21 1 37019.58 36559.98 431.00 o -5 21 1 691.35 524.91 104.82 o -13 22 1 3932.09 3899.22 150.87 o -10 22 1 93.58 58.09 100.40 o 0 1 2 300599.16 302691.03 4030.02 o -2 2 2 7429.96 7732.71 79.90 o -1 3 2 82257.68 81155.02 513.41 o -3 4 2 23336.82 24156.71 192.07 o 0 4 2 69404.80 64910.82 567.43 o -2 5 2 2477.92 2870.61 46.95 o -4 6 2 835.10 870.15 34.96 o -1 6 2 194220.94 193602.52 1512.39 o -6 7 2 2023.21 1810.56 49.35 o -3 7 2 13252.13 12161.76 97.25 o 0 7 2 41047.06 39961.74 649.69 o -8 8 2 17070.82 17604.09 254.36 o -5 8 2 31750.00 31514.18 254.30 o -2 8 2 3831.11 3631.96 93.48 o -7 9 2 34425.79 32609.51 332.79 o -4 9 2 243965.58 240044.97 1905.59 o -1 9 2 5974.31 6458.78 108.15 o -9 10 2 129555.34 125827.59 1061.91 o -6 10 2 97561.00 95602.92 761.54 o -3 10 2 9388.59 9853.40 139.89 o 0 10 2 1865.19 1833.77 80.49 o -11 11 2 70735.03 70628.98 852.64 o -8 11 2 50350.00 49477.24 443.95 o -5 11 2 91139.93 91937.70 868.28 o -2 11 2 8939.49 9252.58 137.25 o -10 12 2 10732.28 10680.32 134.89 o -7 12 2 5802.81 6140.35 105.76 o -4 12 2 14233.41 14334.02 169.80 o -1 12 2 5352.10 5345.01 90.60 o -12 13 2 495.79 663.99 57.90 o -9 13 2 14741.01 14767.69 179.54 o -6 13 2 12598.64 12836.68 185.33 o -3 13 2 14312.81 14358.46 173.11 o 0 13 2 6708.43 6700.77 166.50 o -14 14 2 186591.17 185910.31 2178.79 o -11 14 2 9379.70 9486.18 124.97 o -8 14 2 21010.80 21116.46 225.65 o -5 14 2 4641.90 4425.91 100.13 o -2 14 2 533.58 632.36 60.17 o -13 15 2 3540.12 3786.80 91.65 o -10 15 2 12550.94 12697.09 161.96 o -7 15 2 8719.83 8930.49 133.68 o -4 15 2 27912.50 27983.38 296.35 o -1 15 2 4479.33 4310.53 107.48 o -15 16 2 4529.93 4635.21 113.22 o -12 16 2 2876.68 2787.12 97.90 o -9 16 2 984.21 840.24 72.37 o -6 16 2 8201.11 8330.04 177.83 o -3 16 2 2.34 -21.65 60.87 o 0 16 2 9568.62 8910.79 236.23 o -17 17 2 14386.58 14117.15 303.74 o -14 17 2 1045.69 1198.27 86.63 o -11 17 2 2464.04 2524.00 110.73 o -8 17 2 835.96 909.58 81.07 o -5 17 2 1249.58 1201.40 75.35 o -2 17 2 7810.74 7438.31 153.71 o -16 18 2 12431.33 12248.98 210.89 o -13 18 2 54762.29 52877.31 665.63 o -10 18 2 138.37 196.22 82.92 o -7 18 2 6844.66 6947.81 214.87 o -4 18 2 394.09 572.71 75.50 o -1 18 2 645.82 647.03 89.18 o -18 19 2 18967.01 18902.94 293.69 o -15 19 2 9806.41 9206.68 195.20 o -12 19 2 1957.30 2168.70 115.18 o -9 19 2 39818.24 38895.88 485.62 o -6 19 2 6334.97 5990.55 133.78 o -3 19 2 5502.77 5591.46 147.97 o 0 19 2 1679.86 1442.47 147.39 o -17 20 2 12826.70 12895.34 268.44 o -14 20 2 20030.68 19298.31 297.71 o -11 20 2 3305.24 3078.36 132.71 o -8 20 2 1524.00 1434.14 98.68 o -5 20 2 4737.66 4448.77 137.51 o -2 20 2 133.53 99.42 87.45 o -16 21 2 1796.18 1974.79 123.37 o -13 21 2 3424.16 3633.24 145.14 o -10 21 2 8730.27 8454.96 196.83 o -7 21 2 1585.94 1564.55 105.03 o -12 22 2 2487.63 2697.93 134.97 o -9 22 2 2438.74 2342.37 131.32 o -1 2 3 128161.77 124062.55 976.21 o -2 4 3 524233.22 523334.25 4465.88 o -4 5 3 665.97 1141.73 45.49 o -1 5 3 37937.03 38638.68 317.31 o -3 6 3 62999.60 58185.20 446.87 o -5 7 3 41306.41 41577.14 404.10 o -2 7 3 23.53 96.25 38.87 o -7 8 3 102628.59 99257.09 1010.47 o -4 8 3 151688.58 150981.11 1072.38 o -1 8 3 133041.25 127147.48 1020.95 o -6 9 3 102597.56 101850.53 945.02 o -3 9 3 17798.23 17291.47 194.25 o -8 10 3 74.82 317.21 35.83 o -5 10 3 7658.99 7397.48 101.95 o -2 10 3 16620.44 16984.10 236.35 o -10 11 3 9477.31 9737.59 179.30 o -7 11 3 148.64 172.64 45.34 o -4 11 3 78599.84 78182.64 867.46 o -1 11 3 19563.92 19911.17 213.93 o -9 12 3 48507.40 47439.51 480.23 o -6 12 3 43694.64 42770.56 468.41 o -3 12 3 31611.09 31825.92 345.08 o -11 13 3 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