#------------------------------------------------------------------------------ #$Date: 2021-05-31 10:15:18 +0300 (Mon, 31 May 2021) $ #$Revision: 265621 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/29/1562972.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_1562972 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.4184 _cell_length_b 8.4184 _cell_length_c 8.4184 _exptl_crystal_F_000 692.00 _reflns_d_resolution_high 0.6206 _cod_data_source_file K2NaOsO61.fcf _cod_data_source_block shelxl _shelx_title ' mog14_m in Fm3-m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 418.23 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'y, z, x' 'z, x, y' 'x, z, y' 'y, x, z' 'z, y, x' 'x, -y, -z' 'y, -z, -x' 'z, -x, -y' 'x, -z, -y' 'y, -x, -z' 'z, -y, -x' '-x, y, -z' '-y, z, -x' '-z, x, -y' '-x, z, -y' '-y, x, -z' '-z, y, -x' '-x, -y, z' '-y, -z, x' '-z, -x, y' '-x, -z, y' '-y, -x, z' '-z, -y, x' 'x, y+1/2, z+1/2' 'y, z+1/2, x+1/2' 'z, x+1/2, y+1/2' 'x, z+1/2, y+1/2' 'y, x+1/2, z+1/2' 'z, y+1/2, x+1/2' 'x, -y+1/2, -z+1/2' 'y, -z+1/2, -x+1/2' 'z, -x+1/2, -y+1/2' 'x, -z+1/2, -y+1/2' 'y, -x+1/2, -z+1/2' 'z, -y+1/2, -x+1/2' '-x, y+1/2, -z+1/2' '-y, z+1/2, -x+1/2' '-z, x+1/2, -y+1/2' '-x, z+1/2, -y+1/2' '-y, x+1/2, -z+1/2' '-z, y+1/2, -x+1/2' '-x, -y+1/2, z+1/2' '-y, -z+1/2, x+1/2' '-z, -x+1/2, y+1/2' '-x, -z+1/2, y+1/2' '-y, -x+1/2, z+1/2' '-z, -y+1/2, x+1/2' 'x+1/2, y, z+1/2' 'y+1/2, z, x+1/2' 'z+1/2, x, y+1/2' 'x+1/2, z, y+1/2' 'y+1/2, x, z+1/2' 'z+1/2, y, x+1/2' 'x+1/2, -y, -z+1/2' 'y+1/2, -z, -x+1/2' 'z+1/2, -x, -y+1/2' 'x+1/2, -z, -y+1/2' 'y+1/2, -x, -z+1/2' 'z+1/2, -y, -x+1/2' '-x+1/2, y, -z+1/2' '-y+1/2, z, -x+1/2' '-z+1/2, x, -y+1/2' '-x+1/2, z, -y+1/2' '-y+1/2, x, -z+1/2' '-z+1/2, y, -x+1/2' '-x+1/2, -y, z+1/2' '-y+1/2, -z, x+1/2' '-z+1/2, -x, y+1/2' '-x+1/2, -z, y+1/2' '-y+1/2, -x, z+1/2' '-z+1/2, -y, x+1/2' 'x+1/2, y+1/2, z' 'y+1/2, z+1/2, x' 'z+1/2, x+1/2, y' 'x+1/2, z+1/2, y' 'y+1/2, x+1/2, z' 'z+1/2, y+1/2, x' 'x+1/2, -y+1/2, -z' 'y+1/2, -z+1/2, -x' 'z+1/2, -x+1/2, -y' 'x+1/2, -z+1/2, -y' 'y+1/2, -x+1/2, -z' 'z+1/2, -y+1/2, -x' '-x+1/2, y+1/2, -z' '-y+1/2, z+1/2, -x' '-z+1/2, x+1/2, -y' '-x+1/2, z+1/2, -y' '-y+1/2, x+1/2, -z' '-z+1/2, y+1/2, -x' '-x+1/2, -y+1/2, z' '-y+1/2, -z+1/2, x' '-z+1/2, -x+1/2, y' '-x+1/2, -z+1/2, y' '-y+1/2, -x+1/2, z' '-z+1/2, -y+1/2, x' '-x, -y, -z' '-y, -z, -x' '-z, -x, -y' '-x, -z, -y' '-y, -x, -z' '-z, -y, -x' '-x, y, z' '-y, z, x' '-z, x, y' '-x, z, y' '-y, x, z' '-z, y, x' 'x, -y, z' 'y, -z, x' 'z, -x, y' 'x, -z, y' 'y, -x, z' 'z, -y, x' 'x, y, -z' 'y, z, -x' 'z, x, -y' 'x, z, -y' 'y, x, -z' 'z, y, -x' '-x, -y+1/2, -z+1/2' '-y, -z+1/2, -x+1/2' '-z, -x+1/2, -y+1/2' '-x, -z+1/2, -y+1/2' '-y, -x+1/2, -z+1/2' '-z, -y+1/2, -x+1/2' '-x, y+1/2, z+1/2' '-y, z+1/2, x+1/2' '-z, x+1/2, y+1/2' '-x, z+1/2, y+1/2' '-y, x+1/2, z+1/2' '-z, y+1/2, x+1/2' 'x, -y+1/2, z+1/2' 'y, -z+1/2, x+1/2' 'z, -x+1/2, y+1/2' 'x, -z+1/2, y+1/2' 'y, -x+1/2, z+1/2' 'z, -y+1/2, x+1/2' 'x, y+1/2, -z+1/2' 'y, z+1/2, -x+1/2' 'z, x+1/2, -y+1/2' 'x, z+1/2, -y+1/2' 'y, x+1/2, -z+1/2' 'z, y+1/2, -x+1/2' '-x+1/2, -y, -z+1/2' '-y+1/2, -z, -x+1/2' '-z+1/2, -x, -y+1/2' '-x+1/2, -z, -y+1/2' '-y+1/2, -x, -z+1/2' '-z+1/2, -y, -x+1/2' '-x+1/2, y, z+1/2' '-y+1/2, z, x+1/2' '-z+1/2, x, y+1/2' '-x+1/2, z, y+1/2' '-y+1/2, x, z+1/2' '-z+1/2, y, x+1/2' 'x+1/2, -y, z+1/2' 'y+1/2, -z, x+1/2' 'z+1/2, -x, y+1/2' 'x+1/2, -z, y+1/2' 'y+1/2, -x, z+1/2' 'z+1/2, -y, x+1/2' 'x+1/2, y, -z+1/2' 'y+1/2, z, -x+1/2' 'z+1/2, x, -y+1/2' 'x+1/2, z, -y+1/2' 'y+1/2, x, -z+1/2' 'z+1/2, y, -x+1/2' '-x+1/2, -y+1/2, -z' '-y+1/2, -z+1/2, -x' '-z+1/2, -x+1/2, -y' '-x+1/2, -z+1/2, -y' '-y+1/2, -x+1/2, -z' '-z+1/2, -y+1/2, -x' '-x+1/2, y+1/2, z' '-y+1/2, z+1/2, x' '-z+1/2, x+1/2, y' '-x+1/2, z+1/2, y' '-y+1/2, x+1/2, z' '-z+1/2, y+1/2, x' 'x+1/2, -y+1/2, z' 'y+1/2, -z+1/2, x' 'z+1/2, -x+1/2, y' 'x+1/2, -z+1/2, y' 'y+1/2, -x+1/2, z' 'z+1/2, -y+1/2, x' 'x+1/2, y+1/2, -z' 'y+1/2, z+1/2, -x' 'z+1/2, x+1/2, -y' 'x+1/2, z+1/2, -y' 'y+1/2, x+1/2, -z' 'z+1/2, y+1/2, -x' 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 1 1 71229.52 71159.95 806.20 o 0 0 2 54562.77 59779.50 877.08 o 0 2 2 124567.49 117967.53 1088.19 o 2 2 2 3889.07 2837.94 43.52 o 1 1 3 38922.81 39138.86 265.31 o 1 3 3 23624.76 23186.17 162.62 o 3 3 3 15220.29 14887.59 183.51 o 0 0 4 174912.25 171704.78 2567.32 o 0 2 4 29426.45 30190.55 207.01 o 2 2 4 65510.19 65333.93 431.82 o 0 4 4 90389.00 92347.05 859.54 o 2 4 4 17894.43 18448.00 130.31 o 4 4 4 52337.07 53450.55 622.81 o 1 1 5 35076.93 35947.85 261.04 o 1 3 5 23340.22 24066.11 118.18 o 3 3 5 15960.52 16367.99 117.76 o 1 5 5 20286.43 20553.34 148.48 o 3 5 5 14469.46 14820.99 114.73 o 5 5 5 12429.25 12413.24 172.06 o 0 0 6 22474.37 22642.72 391.06 o 0 2 6 44870.79 45614.25 332.33 o 2 2 6 5611.81 5688.36 54.24 o 0 4 6 13879.80 14156.49 111.09 o 2 4 6 27839.83 28256.08 149.78 o 4 4 6 8899.79 8898.79 80.48 o 0 6 6 20228.63 20568.26 246.45 o 2 6 6 3604.43 3718.31 45.83 o 4 6 6 13347.73 13341.86 125.04 o 6 6 6 2115.11 1992.80 69.26 o 1 1 7 11734.71 11575.43 110.73 o 1 3 7 8285.01 8169.65 54.67 o 3 3 7 5893.03 5812.68 62.44 o 1 5 7 7919.10 7891.59 55.16 o 3 5 7 5785.78 5674.94 42.63 o 5 5 7 5305.18 5169.83 61.24 o 1 7 7 3244.13 3203.74 50.72 o 3 7 7 2368.98 2341.09 42.75 o 5 7 7 2290.82 2173.85 43.20 o 7 7 7 964.49 936.08 65.32 o 0 0 8 32512.08 31526.81 543.92 o 0 2 8 7402.12 7291.86 79.07 o 2 2 8 15939.45 15857.17 148.58 o 0 4 8 20985.11 21043.53 190.83 o 2 4 8 4918.01 4823.30 42.43 o 4 4 8 13912.88 13744.16 131.48 o 0 6 8 3974.32 3865.26 57.70 o 2 6 8 8044.71 7980.47 67.83 o 4 6 8 2719.01 2646.29 34.95 o 6 6 8 4190.02 4197.31 93.52 o 0 8 8 6430.68 6242.12 134.10 o 2 8 8 1590.56 1578.16 43.57 o 4 8 8 4428.18 4287.19 102.50 o 6 8 8 931.53 905.77 57.42 o 1 1 9 8879.30 8728.83 93.44 o 1 3 9 6599.32 6576.67 53.90 o 3 3 9 4913.40 4828.15 62.27 o 1 5 9 5792.90 5767.73 54.99 o 3 5 9 4389.80 4272.63 45.93 o 5 5 9 3829.70 3711.53 67.58 o 1 7 9 2604.35 2409.63 39.42 o 3 7 9 1965.32 1883.31 35.47 o 5 7 9 1781.00 1686.89 44.24 o 7 7 9 810.13 950.57 55.72 o 1 9 9 1922.51 1779.86 63.43 o 3 9 9 1484.80 1380.24 59.89 o 0 0 10 5368.03 5334.02 136.13 o 0 2 10 9897.29 9791.00 105.44 o 2 2 10 2083.27 2173.48 42.88 o 0 4 10 3660.44 3658.49 54.93 o 2 4 10 6724.33 6812.23 58.02 o 4 4 10 2531.58 2462.42 47.12 o 0 6 10 5102.59 5021.58 79.31 o 2 6 10 1223.12 1253.63 28.80 o 4 6 10 3523.85 3419.36 48.65 o 6 6 10 725.59 780.55 40.94 o 0 8 10 1253.09 1226.57 51.02 o 2 8 10 2212.33 2256.62 42.72 o 4 8 10 888.71 953.74 52.03 o 1 1 11 2493.58 2531.32 46.63 o 1 3 11 1858.09 1888.59 30.09 o 3 3 11 1377.74 1451.99 37.15 o 1 5 11 1727.68 1730.80 31.85 o 3 5 11 1302.92 1379.34 29.18 o 5 5 11 1194.03 1205.00 57.49 o 1 7 11 760.97 870.57 28.28 o 3 7 11 565.04 777.83 46.72 o 0 0 12 4496.33 4513.22 132.66 o 0 2 12 1143.65 1223.52 35.98 o 2 2 12 2340.81 2400.23 50.68 o 0 4 12 3116.16 3100.66 59.34 o 2 4 12 804.75 906.26 25.66 o 4 4 12 2170.25 2277.35 84.31 o 0 6 12 677.22 737.32 117.23 o 2 6 12 1263.94 1449.67 252.31 o 1 1 13 1386.72 1530.24 40.99 o 1 3 13 1064.01 1383.30 78.79 o