#------------------------------------------------------------------------------ #$Date: 2022-01-19 04:44:14 +0200 (Wed, 19 Jan 2022) $ #$Revision: 272124 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244015.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_2244015 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 10.1630 _cell_length_b 10.1630 _cell_length_c 16.5742 _exptl_crystal_F_000 1068.00 _reflns_d_resolution_high 0.7111 _cod_data_source_file hb8005Isup2.hkl _cod_data_source_block I _shelx_title ' NaSiB176_E_0m in R-3m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 276.58 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -z' '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' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'y+2/3, x+1/3, -z+1/3' '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' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'y+1/3, x+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, y, z' 'x, x-y, z' '-y, -x, z' '-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' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-y+2/3, -x+1/3, z+1/3' '-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' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' '-y+1/3, -x+2/3, z+2/3' 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 0 502.28 464.18 7.83 o 0 3 0 1080.88 1336.55 28.92 o -2 4 0 46279.88 44754.61 387.61 o -1 5 0 4040.54 3940.99 41.50 o -3 6 0 44939.46 45693.95 484.37 o 0 6 0 45012.06 44271.06 473.91 o -2 7 0 9.32 95.69 6.58 o -4 8 0 9775.27 10158.44 109.90 o -1 8 0 14248.05 13882.88 108.31 o -3 9 0 539.50 569.96 14.47 o 0 9 0 1685.61 1759.12 40.31 o -5 10 0 36315.23 38125.39 389.32 o -2 10 0 115.55 143.13 12.03 o -4 11 0 1962.75 1950.62 28.16 o -1 11 0 7005.57 7085.88 67.99 o -6 12 0 8486.67 8602.77 109.89 o -3 12 0 4798.03 4619.82 51.92 o 0 12 0 2555.29 2702.24 120.90 o -5 13 0 342.65 329.64 34.11 o -2 13 0 5191.26 4990.28 117.26 o -7 14 0 14085.36 13663.11 272.80 o -1 1 1 1.66 73.39 2.97 o 0 2 1 3541.00 3927.49 44.27 o -2 3 1 1868.88 2204.76 17.03 o -4 4 1 6720.54 6950.11 83.82 o -1 4 1 7555.53 7722.52 59.07 o -3 5 1 27032.26 27232.01 194.63 o 0 5 1 9128.43 9136.50 110.76 o -5 6 1 636.24 793.36 13.34 o -2 6 1 27.64 116.10 8.44 o -7 7 1 7946.49 7974.11 94.41 o -4 7 1 6789.67 6790.56 49.41 o -1 7 1 791.14 875.04 14.71 o -6 8 1 2918.76 2892.16 29.11 o -3 8 1 4617.77 4618.68 35.61 o 0 8 1 5588.33 5698.04 77.94 o -8 9 1 6042.94 6254.57 56.86 o -5 9 1 2063.18 2023.55 24.47 o -2 9 1 472.95 563.23 16.00 o -10 10 1 18912.29 19774.36 225.55 o -7 10 1 172.39 242.47 11.90 o -4 10 1 45.28 51.55 17.69 o -1 10 1 39.83 55.79 12.32 o -9 11 1 2448.19 2315.75 32.97 o -6 11 1 1564.65 1778.73 26.68 o -3 11 1 29.23 -21.39 21.39 o 0 11 1 692.69 808.02 39.13 o -11 12 1 533.35 588.18 44.80 o -8 12 1 1555.21 1598.82 35.45 o -5 12 1 1988.30 1904.06 37.01 o -2 12 1 1995.17 1901.61 39.65 o -10 13 1 2711.48 2762.50 70.20 o -7 13 1 2125.53 2188.05 40.87 o -4 13 1 822.89 905.55 39.04 o -9 14 1 899.77 873.97 82.26 o -6 14 1 15.58 38.84 33.63 o 0 1 2 2.02 -1.38 1.38 o -2 2 2 391.70 441.91 6.56 o -1 3 2 11839.24 12532.56 79.83 o -3 4 2 296.27 389.73 7.86 o 0 4 2 486.17 433.17 11.94 o -5 5 2 10084.59 9331.01 119.01 o -2 5 2 640.26 547.76 31.99 o -4 6 2 5296.02 4866.93 42.90 o -1 6 2 4140.93 3979.82 37.98 o -6 7 2 2329.41 2260.00 25.61 o -3 7 2 10528.17 9879.77 70.93 o 0 7 2 115.56 113.89 12.05 o -8 8 2 4321.61 4219.02 67.26 o -5 8 2 2537.61 2726.85 24.10 o -2 8 2 16680.87 16951.21 125.94 o -7 9 2 4911.88 4956.65 45.45 o -4 9 2 243.76 290.71 10.59 o -1 9 2 798.64 833.07 19.59 o -9 10 2 86.56 131.34 14.24 o -6 10 2 5596.31 5547.68 49.71 o -3 10 2 2917.14 3033.46 33.44 o 0 10 2 11722.29 11781.87 141.81 o -11 11 2 949.01 1020.93 47.34 o -8 11 2 5629.08 5692.18 53.91 o -5 11 2 85.74 129.87 13.44 o -2 11 2 598.93 664.60 21.43 o -10 12 2 535.74 589.58 24.48 o -7 12 2 3143.37 2998.96 39.69 o -4 12 2 2639.08 2661.48 40.33 o -1 12 2 48.07 -23.37 32.12 o -9 13 2 283.95 295.49 29.21 o -6 13 2 1076.91 1129.69 32.83 o -3 13 2 1852.19 1905.73 60.36 o -8 14 2 357.58 429.36 37.72 o -5 14 2 524.05 534.50 56.57 o 0 0 3 7.58 62.14 4.43 o -1 2 3 26.63 147.80 3.11 o -3 3 3 9736.20 10008.10 164.18 o 0 3 3 31057.65 31386.94 357.54 o -2 4 3 39963.64 42829.62 257.25 o -4 5 3 1313.53 1215.37 12.48 o -1 5 3 445.65 539.26 9.64 o -6 6 3 3961.50 3605.21 63.67 o -3 6 3 866.15 836.49 11.41 o 0 6 3 4004.51 3598.69 54.74 o -5 7 3 1448.93 1696.24 19.45 o -2 7 3 5324.50 5449.40 52.26 o -7 8 3 1387.90 1423.32 22.35 o -4 8 3 3295.40 3060.54 27.81 o -1 8 3 2260.07 2341.31 28.50 o -9 9 3 485.59 607.06 27.11 o -6 9 3 826.60 819.86 17.68 o -3 9 3 1084.08 1163.04 20.00 o 0 9 3 245.97 278.15 19.18 o -8 10 3 1308.92 1280.89 35.87 o -5 10 3 1566.42 1574.36 22.59 o -2 10 3 7842.14 7598.16 70.20 o -10 11 3 536.35 425.20 21.12 o -7 11 3 953.51 1044.10 23.95 o -4 11 3 457.89 481.70 16.02 o -1 11 3 3229.81 3246.81 43.14 o -12 12 3 765.95 959.41 77.84 o -9 12 3 2399.75 2420.33 41.71 o -6 12 3 13.14 0.57 15.74 o -3 12 3 1686.40 1777.90 35.94 o 0 12 3 135.34 93.70 61.25 o -11 13 3 232.29 371.62 44.51 o -8 13 3 3278.03 3175.16 74.47 o -5 13 3 3663.24 3511.19 54.67 o -2 13 3 1407.07 1315.00 66.68 o -7 14 3 166.94 174.18 53.15 o -1 1 4 10096.82 9476.83 80.31 o 0 2 4 28565.44 27375.40 205.76 o -2 3 4 628.60 961.51 8.84 o -4 4 4 10297.92 9588.83 86.76 o -1 4 4 461.55 561.78 7.42 o -3 5 4 4114.50 3521.26 25.72 o 0 5 4 1059.69 1458.54 24.23 o -5 6 4 6647.55 6332.98 51.37 o -2 6 4 1164.02 1126.02 12.95 o -7 7 4 8972.11 8933.26 132.54 o -4 7 4 4524.30 4439.87 35.27 o -1 7 4 228.29 208.29 11.16 o -6 8 4 2642.57 2730.28 33.57 o -3 8 4 5684.02 5535.11 47.19 o 0 8 4 738.74 694.33 23.82 o -8 9 4 64.40 146.82 13.45 o -5 9 4 190.32 209.74 11.36 o -2 9 4 73.75 237.54 12.62 o -10 10 4 326.91 407.68 27.37 o -7 10 4 692.99 761.68 18.81 o -4 10 4 741.66 732.98 20.16 o -1 10 4 419.68 467.78 17.95 o -9 11 4 1567.36 1524.77 34.48 o -6 11 4 353.19 388.84 14.87 o -3 11 4 31.60 38.00 14.97 o 0 11 4 347.15 397.19 35.45 o -11 12 4 7.21 122.94 33.53 o -8 12 4 3061.86 3069.31 40.56 o -5 12 4 2783.58 2770.16 41.48 o -2 12 4 24.76 13.99 22.70 o -10 13 4 6352.71 6108.16 108.57 o -7 13 4 81.46 140.59 26.36 o -4 13 4 14.42 123.04 32.18 o -6 14 4 249.56 352.05 59.91 o 0 1 5 3730.55 3864.93 30.25 o -2 2 5 1753.40 2010.00 20.69 o -1 3 5 4331.97 4386.71 27.58 o -3 4 5 1072.68 1370.81 12.00 o 0 4 5 805.40 922.81 20.37 o -5 5 5 100.94 123.91 8.45 o -2 5 5 7094.59 6357.57 39.94 o -4 6 5 6420.07 6014.96 43.14 o -1 6 5 102.37 55.81 7.00 o -6 7 5 285.34 405.08 11.55 o -3 7 5 10577.59 9940.26 64.07 o 0 7 5 2532.73 2602.64 56.84 o -8 8 5 15506.42 15574.29 223.52 o -5 8 5 5546.59 5312.51 44.02 o -2 8 5 1282.40 1251.92 25.09 o -7 9 5 1095.32 1091.73 22.15 o -4 9 5 803.53 927.14 19.09 o -1 9 5 422.28 429.97 16.21 o -9 10 5 987.33 1064.64 28.51 o -6 10 5 4653.78 4701.18 44.80 o -3 10 5 4602.81 4451.69 46.81 o 0 10 5 1164.23 1161.86 43.83 o -11 11 5 805.93 846.62 53.31 o -8 11 5 842.79 1006.47 25.05 o -5 11 5 7967.31 7999.54 74.18 o -2 11 5 48.26 125.04 20.37 o -10 12 5 6139.23 5761.50 76.39 o -7 12 5 441.46 434.13 19.20 o -4 12 5 535.03 555.68 23.63 o -1 12 5 2078.20 2052.14 73.77 o -9 13 5 401.97 376.59 35.46 o -6 13 5 1803.14 1834.84 64.80 o -3 13 5 688.77 760.92 52.43 o 0 0 6 31928.94 34720.49 425.95 o -1 2 6 1790.55 1934.86 12.52 o -3 3 6 1295.08 1571.24 22.83 o 0 3 6 8077.79 7566.88 57.96 o -2 4 6 3906.18 4077.77 29.54 o -4 5 6 6040.82 5831.78 42.47 o -1 5 6 1023.12 1314.94 14.84 o -6 6 6 805.59 924.51 22.42 o -3 6 6 23891.11 23076.20 144.60 o 0 6 6 3338.23 3649.01 52.68 o -5 7 6 2114.06 2431.19 23.26 o -2 7 6 4309.10 4387.97 35.68 o -7 8 6 5478.82 5372.42 49.42 o -4 8 6 343.70 369.39 9.83 o -1 8 6 9663.00 9649.34 97.49 o -9 9 6 1574.84 1766.76 61.08 o -6 9 6 814.65 841.87 19.97 o -3 9 6 1763.04 2096.46 26.85 o 0 9 6 2816.06 2780.58 57.44 o -8 10 6 1285.91 1324.82 28.96 o -5 10 6 8919.37 8860.72 76.22 o -2 10 6 3428.96 3528.03 43.24 o -10 11 6 542.98 394.36 30.89 o -7 11 6 1207.98 1409.45 28.73 o -4 11 6 204.68 224.62 16.82 o -1 11 6 3456.99 3423.23 47.58 o -9 12 6 4830.07 4720.87 58.40 o -6 12 6 210.80 309.83 18.42 o -3 12 6 2715.16 2713.16 46.27 o -8 13 6 1515.67 1407.45 60.85 o -5 13 6 1760.96 1845.68 58.71 o -1 1 7 557.34 657.48 7.96 o 0 2 7 58036.57 57168.14 404.00 o -2 3 7 2047.59 2164.78 15.93 o -4 4 7 11871.30 11601.75 109.88 o -1 4 7 10994.22 10706.05 63.48 o -3 5 7 3054.91 2930.32 21.87 o 0 5 7 15530.26 14660.68 188.24 o -5 6 7 823.92 947.25 14.25 o -2 6 7 10273.67 9933.06 66.60 o -7 7 7 5514.91 5649.20 77.04 o -4 7 7 421.38 549.71 11.58 o -1 7 7 847.68 916.54 19.32 o -6 8 7 271.03 364.84 12.17 o -3 8 7 14868.84 14570.86 104.05 o 0 8 7 5836.97 5754.40 81.93 o -8 9 7 1986.17 2104.56 38.72 o -5 9 7 94.86 121.38 10.52 o -2 9 7 670.62 731.74 21.37 o -10 10 7 1432.35 1384.06 54.01 o -7 10 7 9593.55 9422.10 87.08 o -4 10 7 3262.59 3308.09 38.33 o -1 10 7 2050.77 1920.38 36.82 o -9 11 7 2199.85 2023.88 46.70 o -6 11 7 676.54 796.52 22.46 o -3 11 7 73.21 87.70 19.10 o 0 11 7 121.96 230.23 69.48 o -11 12 7 11.44 193.73 848.12 o -8 12 7 109.49 186.92 20.44 o -5 12 7 3421.28 3339.51 46.57 o -2 12 7 1359.91 1294.58 54.66 o -10 13 7 2292.56 2222.39 81.53 o -7 13 7 174.09 171.14 36.47 o -4 13 7 1485.39 1351.45 66.36 o 0 1 8 7763.08 8016.75 58.16 o -2 2 8 1436.09 1390.89 14.12 o -1 3 8 20563.66 19998.14 104.81 o -3 4 8 1062.79 1042.68 9.90 o 0 4 8 1070.85 1008.13 14.68 o -5 5 8 76498.66 77024.10 668.05 o -2 5 8 3.04 39.47 4.78 o -4 6 8 257.73 324.73 8.74 o -1 6 8 11967.54 11646.50 90.50 o -6 7 8 926.77 1026.40 18.20 o -3 7 8 5228.54 5260.35 40.11 o 0 7 8 34.68 114.96 15.85 o -8 8 8 2806.26 2751.34 55.65 o -5 8 8 22.23 38.46 9.44 o -2 8 8 8029.85 7848.31 72.38 o -7 9 8 9356.16 9435.61 76.24 o 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211.26 12.32 o -3 9 9 1113.18 1127.70 23.62 o 0 9 9 169.44 256.46 29.98 o -8 10 9 2168.84 2300.55 42.29 o -5 10 9 14354.54 14276.83 117.69 o -2 10 9 1105.64 1144.15 37.26 o -10 11 9 161.23 184.28 50.68 o -7 11 9 378.83 399.27 23.16 o -4 11 9 340.09 398.67 25.58 o -1 11 9 842.93 760.92 39.90 o -9 12 9 3476.99 3397.65 82.40 o -6 12 9 439.96 482.95 28.87 o -3 12 9 3678.25 3457.83 84.34 o -8 13 9 128.46 231.40 39.70 o -5 13 9 835.97 737.38 54.97 o -1 1 10 3823.33 4341.06 36.24 o 0 2 10 819.76 730.04 11.05 o -2 3 10 17045.61 16165.99 87.28 o -4 4 10 985.38 1019.00 17.67 o -1 4 10 969.97 1001.76 10.79 o -3 5 10 783.61 932.14 11.27 o 0 5 10 13901.14 13860.86 138.85 o -5 6 10 729.53 826.42 16.55 o -2 6 10 3827.42 3955.25 30.14 o -7 7 10 4405.05 4485.89 62.73 o -4 7 10 2877.59 2832.29 28.65 o -1 7 10 163.66 363.59 16.61 o -6 8 10 2687.16 2677.58 29.66 o -3 8 10 1723.12 1671.03 21.41 o 0 8 10 3468.87 3512.63 66.53 o -8 9 10 901.97 904.26 28.13 o -5 9 10 92.91 254.44 13.31 o -2 9 10 7981.46 8020.82 80.26 o -10 10 10 53.78 126.31 66.99 o -7 10 10 162.26 175.01 16.86 o -4 10 10 2626.32 2648.87 32.29 o -1 10 10 318.36 409.57 30.17 o -9 11 10 1023.48 1017.45 44.02 o -6 11 10 499.67 560.91 25.19 o -3 11 10 6083.10 5890.50 94.67 o 0 11 10 37.76 -1.10 54.80 o -8 12 10 1747.14 1662.87 74.56 o -5 12 10 107.65 206.46 31.27 o -2 12 10 2331.30 2119.47 118.52 o 0 1 11 767.83 774.42 12.51 o -2 2 11 15578.91 14814.96 112.22 o -1 3 11 5645.40 5250.82 30.47 o -3 4 11 66.48 145.99 6.01 o 0 4 11 1208.92 1282.56 17.27 o -5 5 11 2090.57 2227.16 31.69 o -2 5 11 2867.68 2938.85 23.02 o -4 6 11 730.59 752.25 14.20 o -1 6 11 1677.61 1678.77 19.60 o -6 7 11 15.08 74.51 10.01 o -3 7 11 2464.82 2432.99 23.10 o 0 7 11 459.77 475.03 29.99 o -8 8 11 1215.99 1217.92 44.88 o -5 8 11 4931.68 4754.83 42.48 o -2 8 11 268.70 328.71 13.77 o -7 9 11 3035.78 3009.35 36.68 o -4 9 11 1272.88 1306.25 22.97 o -1 9 11 257.84 316.56 23.63 o -9 10 11 114.69 213.28 27.24 o -6 10 11 21.78 52.36 16.47 o -3 10 11 385.02 404.23 23.76 o 0 10 11 156.93 216.96 58.40 o -8 11 11 591.53 665.79 34.58 o -5 11 11 597.59 605.85 26.52 o -2 11 11 180.64 229.65 51.87 o -7 12 11 1453.62 1502.82 57.61 o -4 12 11 571.20 591.01 83.33 o 0 0 12 2988.49 2641.91 42.69 o -1 2 12 55.86 161.98 5.30 o -3 3 12 8685.84 8657.39 68.83 o 0 3 12 1386.27 1450.06 19.92 o -2 4 12 2643.96 2778.33 20.24 o -4 5 12 1185.43 1138.47 14.34 o -1 5 12 3934.08 3945.12 29.31 o -6 6 12 691.87 743.86 21.83 o -3 6 12 1146.37 1311.19 15.93 o 0 6 12 3499.04 3651.46 58.51 o -5 7 12 2807.75 2692.06 28.14 o -2 7 12 2064.96 2030.18 23.40 o -7 8 12 1428.13 1421.31 26.83 o -4 8 12 1032.26 1024.40 19.94 o -1 8 12 246.77 183.39 19.45 o -9 9 12 491.35 471.29 43.12 o -6 9 12 379.65 495.10 17.11 o -3 9 12 66.88 47.20 14.37 o 0 9 12 134.73 207.99 42.25 o -8 10 12 5732.21 5696.82 60.87 o -5 10 12 656.27 750.91 22.66 o -2 10 12 1299.69 1124.31 51.89 o -10 11 12 2987.99 2897.13 232.50 o -7 11 12 527.59 411.83 36.91 o -4 11 12 3383.29 3359.16 58.91 o -1 11 12 631.97 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