#------------------------------------------------------------------------------ #$Date: 2021-05-31 10:16:38 +0300 (Mon, 31 May 2021) $ #$Revision: 265622 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/29/1562973.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1562973 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 5.9998 _cell_length_b 5.9998 _cell_length_c 14.3053 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7117 _cod_data_source_file K3NaOs2O91.fcf _cod_data_source_block shelxl _shelx_title ' mog23_m in P6(3)/mmc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.87 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, 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 0 1 0 17635.58 18543.92 159.40 o -1 2 0 106846.91 101934.09 1288.05 o 0 2 0 11805.38 12363.55 127.53 o -1 3 0 7134.19 7185.64 67.00 o 0 3 0 65445.87 65250.20 544.43 o -2 4 0 86125.09 84565.80 873.08 o -1 4 0 6662.78 6645.04 71.52 o 0 4 0 6589.53 6399.14 97.95 o -2 5 0 7108.59 6570.78 85.93 o -1 5 0 35962.02 35062.78 301.75 o 0 5 0 3131.47 3031.48 97.46 o -3 6 0 29143.15 27930.38 396.71 o -2 6 0 3926.13 3922.47 80.96 o -1 6 0 2352.81 2187.64 69.61 o 0 6 0 21425.68 20709.07 339.75 o -3 7 0 1958.67 2127.41 76.98 o -2 7 0 15555.91 15235.57 213.00 o -1 7 0 2326.68 2210.98 81.84 o 0 7 0 2333.18 2033.80 116.09 o -4 8 0 12623.74 13523.47 369.47 o -3 8 0 1384.81 1576.40 87.97 o -2 8 0 1806.80 1992.10 93.36 o 0 1 1 34772.40 36855.42 218.40 o 0 2 1 13020.88 13191.57 99.36 o -1 3 1 14836.53 15154.18 82.73 o 0 3 1 39.49 84.60 15.64 o -1 4 1 14435.87 14238.73 87.63 o 0 4 1 8458.99 8332.54 88.49 o -2 5 1 12851.20 12167.08 119.26 o -1 5 1 2.09 49.44 15.25 o 0 5 1 5657.10 5462.63 90.58 o -2 6 1 5756.17 5573.68 69.36 o -1 6 1 5430.39 4995.12 68.44 o 0 6 1 9.20 9.13 24.98 o -3 7 1 3842.10 3752.64 70.88 o -2 7 1 2.06 74.89 20.17 o -1 7 1 4165.99 4030.44 69.91 o 0 7 1 3839.49 3651.78 97.11 o -3 8 1 3046.82 3122.70 69.30 o -2 8 1 2352.05 2445.13 72.34 o 0 0 2 9650.02 10623.83 175.50 o 0 1 2 1398.67 1598.29 24.05 o -1 2 2 5903.54 6066.66 57.41 o 0 2 2 305.78 463.83 18.76 o -1 3 2 1316.46 1340.79 20.91 o 0 3 2 3347.33 3468.97 49.95 o -2 4 2 3166.53 3111.64 51.53 o -1 4 2 343.48 364.73 18.15 o 0 4 2 45.79 43.44 18.98 o -2 5 2 341.02 388.54 21.68 o -1 5 2 2151.79 2185.68 39.04 o 0 5 2 656.32 619.55 44.15 o -3 6 2 2021.44 2038.95 61.56 o -2 6 2 112.48 141.12 21.75 o -1 6 2 140.00 155.33 21.57 o 0 6 2 986.50 1025.02 60.07 o -3 7 2 273.42 381.64 29.24 o -2 7 2 899.48 1045.51 43.13 o -1 7 2 58.00 123.53 25.45 o 0 7 2 109.65 178.23 29.96 o -4 8 2 613.93 756.49 64.28 o -3 8 2 21.76 135.17 30.03 o -2 8 2 94.65 196.36 24.47 o 0 1 3 2042.83 2180.88 28.90 o 0 2 3 441.44 557.02 20.26 o -1 3 3 1973.50 1984.62 24.58 o 0 3 3 924.60 1017.72 29.62 o -1 4 3 1048.10 1061.69 25.25 o 0 4 3 114.27 118.83 21.99 o -2 5 3 675.25 710.59 25.67 o -1 5 3 208.42 186.34 18.75 o 0 5 3 892.01 937.87 50.95 o -2 6 3 132.25 181.00 23.49 o -1 6 3 466.51 557.09 30.10 o 0 6 3 1.00 -2.37 24.71 o -3 7 3 433.21 482.61 33.33 o -2 7 3 186.44 263.60 26.42 o -1 7 3 316.94 348.35 33.23 o 0 7 3 257.54 344.75 44.64 o -3 8 3 242.72 328.99 28.62 o -2 8 3 205.36 278.77 31.85 o 0 0 4 56432.51 57445.21 838.23 o 0 1 4 25714.53 26044.51 176.87 o -1 2 4 36910.79 37621.98 232.22 o 0 2 4 37066.71 38223.13 245.23 o -1 3 4 13917.80 14186.61 82.81 o 0 3 4 26807.90 27197.77 194.89 o -2 4 4 25054.52 25244.89 190.53 o -1 4 4 12029.33 11862.93 82.53 o 0 4 4 13239.60 12753.99 126.83 o -2 5 4 8482.11 8207.78 71.53 o -1 5 4 14072.68 13629.75 104.53 o 0 5 4 4580.73 4755.72 95.94 o -3 6 4 10071.53 9868.56 132.63 o -2 6 4 6282.07 6156.51 78.99 o -1 6 4 4799.13 4745.39 71.44 o 0 6 4 8946.61 8523.15 150.00 o -3 7 4 3003.98 3084.77 66.73 o -2 7 4 7418.07 7089.96 99.52 o -1 7 4 3284.78 3396.36 72.96 o 0 7 4 2303.77 2434.64 93.44 o -4 8 4 5800.54 6114.86 139.91 o -3 8 4 2763.22 2921.37 77.81 o 0 1 5 33714.00 34236.71 221.18 o 0 2 5 35628.61 36516.05 230.48 o -1 3 5 30032.24 30321.03 146.54 o 0 3 5 51.93 123.81 19.31 o -1 4 5 18631.05 18472.59 111.09 o 0 4 5 18397.88 17781.26 272.48 o -2 5 5 12191.20 11875.80 92.59 o -1 5 5 7.06 61.24 15.61 o 0 5 5 13591.74 13024.40 146.34 o -2 6 5 10338.70 10111.59 99.73 o -1 6 5 9671.76 9513.45 106.35 o 0 6 5 5.14 101.04 37.79 o -3 7 5 8148.80 8006.83 101.42 o -2 7 5 7.99 111.43 26.50 o -1 7 5 5489.00 5322.22 91.13 o 0 7 5 3915.76 3988.11 127.63 o -3 8 5 4790.73 4731.16 94.13 o 0 0 6 5097.04 4662.73 142.76 o 0 1 6 6678.26 6645.69 68.92 o -1 2 6 26829.38 27364.49 197.74 o 0 2 6 6593.42 6645.26 66.51 o -1 3 6 6834.11 6689.56 50.72 o 0 3 6 19815.07 19938.09 158.56 o -2 4 6 7453.66 7271.61 84.79 o -1 4 6 4125.40 4113.89 47.36 o 0 4 6 3244.12 3268.92 61.46 o -2 5 6 2095.51 2203.82 42.49 o -1 5 6 9944.77 9805.98 86.62 o 0 5 6 3075.11 3026.00 74.10 o -3 6 6 6843.45 6639.90 122.34 o -2 6 6 1987.68 2165.28 52.25 o -1 6 6 2558.74 2586.62 61.03 o 0 6 6 4331.73 4184.22 104.39 o -3 7 6 1993.12 2042.41 56.27 o -2 7 6 5305.88 5264.48 94.76 o -1 7 6 1076.39 1323.17 54.87 o -4 8 6 3130.05 3092.76 124.92 o 0 1 7 4946.05 4918.66 61.29 o 0 2 7 10869.44 10911.55 102.25 o -1 3 7 5752.97 5680.99 51.06 o 0 3 7 8.01 -1.58 18.51 o -1 4 7 2698.85 2798.38 43.81 o 0 4 7 4653.89 4668.74 78.98 o -2 5 7 1413.50 1539.64 38.39 o -1 5 7 0.00 29.72 17.08 o 0 5 7 2857.77 2805.45 70.18 o -2 6 7 2323.91 2401.76 57.27 o -1 6 7 1651.19 1835.51 56.98 o 0 6 7 8.73 23.83 28.47 o -3 7 7 1589.18 1728.75 56.68 o -2 7 7 0.00 78.05 21.80 o -1 7 7 711.11 907.27 46.43 o 0 0 8 22818.70 22912.63 409.84 o 0 1 8 476.22 520.64 26.60 o -1 2 8 13161.91 13037.62 119.07 o 0 2 8 24.00 54.02 17.89 o -1 3 8 454.65 581.33 19.14 o 0 3 8 8629.72 8479.34 100.12 o -2 4 8 9244.99 9246.35 157.42 o -1 4 8 158.88 230.11 20.48 o 0 4 8 71.58 56.18 25.77 o -2 5 8 216.44 233.03 22.81 o -1 5 8 4918.21 4902.74 65.77 o 0 5 8 338.77 400.45 37.35 o -3 6 8 4089.24 4156.02 91.80 o -2 6 8 111.81 152.80 24.64 o -1 6 8 77.13 151.60 25.36 o 0 6 8 2721.05 2938.31 94.17 o -3 7 8 161.11 254.64 31.06 o -2 7 8 2133.59 2336.75 72.70 o -1 7 8 57.83 197.22 26.95 o 0 1 9 18206.21 18103.65 150.63 o 0 2 9 23172.12 23238.29 183.42 o -1 3 9 12696.88 12806.88 91.81 o 0 3 9 319.07 404.40 35.62 o -1 4 9 10537.01 10317.62 90.26 o 0 4 9 11534.86 11241.05 163.97 o -2 5 9 8493.52 8338.20 91.22 o -1 5 9 98.92 119.45 20.79 o 0 5 9 5844.62 5607.07 105.13 o -2 6 9 7002.85 7063.03 92.38 o -1 6 9 5264.37 5218.31 84.55 o 0 6 9 0.77 90.05 35.86 o -3 7 9 4051.01 4055.20 78.32 o -2 7 9 108.50 229.34 38.98 o 0 0 10 25832.11 25344.61 460.40 o 0 1 10 6790.49 6481.47 82.09 o -1 2 10 26725.52 26414.08 221.99 o 0 2 10 2316.49 2326.63 57.52 o -1 3 10 5767.04 5681.36 60.69 o 0 3 10 19486.30 19322.15 197.71 o -2 4 10 15121.48 14867.72 177.48 o -1 4 10 3386.01 3305.14 55.35 o 0 4 10 1933.24 2042.85 69.38 o -2 5 10 2604.21 2678.83 56.90 o -1 5 10 12469.55 12186.74 127.70 o 0 5 10 3039.76 3099.38 83.52 o -3 6 10 10612.34 10242.33 162.64 o -2 6 10 1529.83 1724.39 53.89 o -1 6 10 1748.35 1839.76 58.70 o 0 6 10 6138.82 6354.18 169.75 o -3 7 10 1803.22 1949.26 62.59 o -2 7 10 6108.76 6213.76 105.06 o 0 1 11 19930.42 19489.57 175.58 o 0 2 11 16642.39 16223.13 162.96 o -1 3 11 12671.22 12652.56 117.75 o 0 3 11 27.47 51.39 24.44 o -1 4 11 10874.81 10855.82 106.03 o 0 4 11 9626.69 9573.58 141.50 o -2 5 11 9552.54 9697.61 110.08 o -1 5 11 7.65 34.18 21.76 o 0 5 11 5680.44 5727.05 118.30 o -2 6 11 6258.81 6332.23 93.62 o -1 6 11 4862.34 5091.03 83.86 o 0 6 11 1.56 160.19 46.94 o -3 7 11 3752.47 4311.06 92.32 o 0 0 12 7960.10 7593.04 212.74 o 0 1 12 9.40 33.53 26.80 o -1 2 12 2117.74 2055.71 61.67 o 0 2 12 42.01 33.44 23.20 o -1 3 12 47.83 93.51 15.34 o 0 3 12 1473.80 1634.79 63.67 o -2 4 12 3279.58 3342.65 93.67 o -1 4 12 8.53 52.51 18.24 o 0 4 12 6.94 37.88 27.09 o -2 5 12 37.71 80.31 22.46 o -1 5 12 1117.48 1272.50 51.13 o 0 5 12 17.98 105.27 33.55 o -3 6 12 1120.02 1280.84 76.25 o -2 6 12 5.54 124.45 30.69 o -1 6 12 17.65 134.81 26.05 o 0 1 13 1895.13 1842.71 63.04 o 0 2 13 3798.38 3648.02 75.51 o -1 3 13 2254.78 2260.12 51.70 o 0 3 13 0.75 32.43 23.03 o -1 4 13 1238.47 1395.04 53.76 o 0 4 13 2122.15 2150.24 80.75 o -2 5 13 712.94 964.53 45.90 o -1 5 13 0.25 42.21 23.35 o 0 5 13 1403.25 1620.32 95.10 o -2 6 13 1203.74 1485.44 57.87 o -1 6 13 853.63 1107.08 48.26 o 0 0 14 7448.22 6681.54 682.58 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