# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_natropl _shelx_title ' natropharm in P-43m PL: Na at (~0.05 0.5 0.5) Ba,K in face May 2010' _shelx_refln_list_code 4 _shelx_F_calc_maximum 137.76 _exptl_crystal_F_000 385.55 _reflns_d_resolution_high 0.6539 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, z' '-y, -x, z' 'y, -x, -z' '-y, x, -z' 'x, z, y' '-x, z, -y' '-x, -z, y' 'x, -z, -y' 'z, y, x' 'z, -y, -x' '-z, y, -x' '-z, -y, x' _cell_length_a 7.9281 _cell_length_b 7.9281 _cell_length_c 7.9281 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 0 1 15379.77 16841.23 553.31 o -1 1 1 6541.39 6252.75 255.84 o 0 1 1 19.60 30.39 7.05 o 1 1 1 7122.98 6368.95 226.40 o 0 0 2 6279.75 9184.39 327.65 o -1 1 2 4653.96 6456.68 134.89 o 1 1 2 4851.80 6774.42 176.36 o -2 2 2 5237.79 7025.46 256.48 o -1 2 2 1097.01 891.79 31.33 o 0 2 2 10187.36 13094.81 321.79 o 1 2 2 1168.13 914.56 41.71 o 2 2 2 6264.78 7391.74 367.86 o 0 0 3 6385.13 5650.37 270.26 o -1 1 3 6271.29 6689.48 196.29 o 0 1 3 5091.95 5404.88 130.29 o 1 1 3 7004.80 6790.81 252.65 o -2 2 3 298.06 431.76 28.12 o -1 2 3 657.24 544.21 22.57 o 0 2 3 471.79 283.09 16.02 o 1 2 3 715.93 571.86 22.60 o 2 2 3 346.48 371.12 46.16 o -3 3 3 6574.52 8033.36 337.45 o -2 3 3 1243.09 1423.18 53.28 o -1 3 3 1653.10 2147.91 69.37 o 0 3 3 1527.72 1433.13 53.16 o 1 3 3 1838.87 2086.00 91.21 o 2 3 3 1271.41 1337.06 70.16 o 3 3 3 6772.71 8130.38 429.93 o 0 0 4 2523.17 2558.92 150.05 o -1 1 4 3423.79 3421.56 104.40 o 0 1 4 1536.22 1392.64 51.97 o 1 1 4 3297.30 3262.57 115.30 o -2 2 4 4505.82 4509.79 125.11 o -1 2 4 1119.15 1045.83 29.71 o 0 2 4 6134.10 6137.16 171.29 o 1 2 4 1180.08 1058.47 39.96 o 2 2 4 4867.45 4674.69 160.81 o -3 3 4 2826.04 2789.11 98.60 o -2 3 4 271.11 398.34 26.81 o -1 3 4 129.53 117.12 20.93 o 0 3 4 6301.28 5914.39 132.32 o 1 3 4 108.91 80.86 18.56 o 2 3 4 319.52 387.91 27.44 o 3 3 4 2744.54 2415.86 163.18 o -4 4 4 201.27 191.41 122.34 o -3 4 4 766.04 979.75 66.67 o -2 4 4 2227.67 2278.72 84.44 o -1 4 4 3460.16 3257.12 152.53 o 0 4 4 18977.14 17339.24 528.41 o 1 4 4 3532.70 3218.24 127.69 o 2 4 4 2112.60 2125.86 101.38 o 3 4 4 749.33 984.31 65.40 o 0 0 5 606.84 665.40 76.92 o -1 1 5 3967.85 3450.09 111.12 o 0 1 5 653.40 700.68 30.58 o 1 1 5 3488.12 3022.96 109.92 o -2 2 5 957.75 1033.71 49.49 o -1 2 5 2023.17 1835.68 51.98 o 0 2 5 249.61 263.38 22.67 o 1 2 5 1938.62 1637.86 51.97 o 2 2 5 1035.26 1096.62 59.35 o -3 3 5 2362.82 2313.08 150.82 o -2 3 5 575.35 541.69 34.14 o -1 3 5 2778.13 2563.99 70.62 o 0 3 5 106.34 100.78 27.85 o 1 3 5 2530.51 2369.30 81.69 o 2 3 5 502.12 466.26 37.95 o 3 3 5 2176.62 2007.69 96.94 o -4 4 5 21.62 79.25 68.42 o -3 4 5 499.23 559.31 49.36 o -2 4 5 495.93 595.45 38.08 o -1 4 5 345.67 310.58 32.67 o 0 4 5 1017.06 985.41 48.56 o 1 4 5 385.30 392.89 35.96 o 2 4 5 452.15 492.07 35.75 o 3 4 5 522.62 614.49 48.55 o 4 4 5 43.40 16.94 47.10 o -5 5 5 1680.07 2399.14 303.99 o -4 5 5 350.51 306.85 79.19 o -3 5 5 1155.31 1299.99 97.94 o -2 5 5 1183.89 1138.28 68.72 o -1 5 5 2378.91 2269.11 109.53 o 0 5 5 56.01 66.38 39.50 o 1 5 5 2614.71 2586.85 105.46 o 2 5 5 1272.51 1182.69 74.64 o 3 5 5 1336.33 1533.51 130.43 o 4 5 5 325.12 506.58 115.10 o 5 5 5 1521.53 2034.47 261.85 o 0 0 6 6628.10 5361.06 583.44 o -1 1 6 485.00 547.30 43.93 o 0 1 6 750.95 764.59 38.23 o 1 1 6 478.94 434.95 44.86 o -2 2 6 2780.46 2377.69 126.25 o -1 2 6 356.01 322.91 31.35 o 0 2 6 1988.66 1661.44 58.64 o 1 2 6 363.94 259.32 28.95 o 2 2 6 2365.16 2221.11 149.36 o -3 3 6 41.80 10.66 53.76 o -2 3 6 304.28 281.63 36.22 o -1 3 6 874.78 741.93 47.04 o 0 3 6 22.42 4.25 31.27 o 1 3 6 846.16 735.99 40.91 o 2 3 6 260.54 298.13 36.93 o 3 3 6 31.99 -9.68 43.78 o -4 4 6 2005.13 2412.26 161.10 o -3 4 6 657.27 800.82 71.36 o -2 4 6 2134.00 2110.42 134.51 o -1 4 6 229.70 194.02 32.92 o 0 4 6 772.31 759.15 71.08 o 1 4 6 207.69 182.39 40.66 o 2 4 6 2033.24 2149.45 90.29 o 3 4 6 633.08 830.51 51.84 o 4 4 6 2014.86 2304.02 122.68 o -5 5 6 401.58 459.85 132.12 o -4 5 6 187.41 176.80 60.11 o -3 5 6 187.64 140.20 51.25 o -2 5 6 360.72 336.87 55.75 o -1 5 6 423.49 357.67 52.09 o 0 5 6 47.68 27.10 33.44 o 1 5 6 476.04 497.74 48.73 o 2 5 6 355.03 356.98 59.26 o 3 5 6 198.30 182.34 55.92 o 4 5 6 220.09 257.15 53.02 o 5 5 6 382.49 420.20 87.58 o -6 6 6 775.38 1125.68 244.80 o -5 6 6 63.40 -20.42 91.72 o -4 6 6 432.36 486.68 149.88 o -3 6 6 1.00 -9.86 84.72 o -2 6 6 756.15 907.40 112.18 o -1 6 6 352.17 270.05 86.41 o 0 6 6 1968.11 1869.08 118.56 o 1 6 6 387.98 392.06 84.26 o 2 6 6 918.82 972.11 97.97 o 3 6 6 0.91 60.32 107.86 o 4 6 6 491.06 499.88 145.68 o 5 6 6 70.60 53.20 73.72 o 6 6 6 642.79 1376.67 248.74 o 0 0 7 3137.40 2580.66 424.61 o -1 1 7 798.22 710.02 67.16 o 0 1 7 40.17 51.22 39.92 o 1 1 7 706.10 620.33 80.24 o -2 2 7 214.30 205.99 46.87 o -1 2 7 368.39 382.98 47.25 o 0 2 7 1.54 -5.10 30.25 o 1 2 7 378.27 316.65 38.20 o 2 2 7 176.46 169.81 44.91 o -3 3 7 106.70 123.14 57.64 o -2 3 7 54.06 56.57 41.60 o -1 3 7 2224.04 2130.72 115.75 o 0 3 7 1616.71 1668.20 127.65 o 1 3 7 2176.58 2016.07 73.10 o 2 3 7 54.86 31.20 33.53 o 3 3 7 94.71 28.99 48.60 o -4 4 7 1108.53 1341.49 113.28 o -3 4 7 100.94 116.79 45.48 o -2 4 7 205.59 177.22 48.21 o -1 4 7 851.44 771.80 63.31 o 0 4 7 602.80 604.90 50.02 o 1 4 7 858.96 812.66 55.40 o 2 4 7 188.65 187.32 39.48 o 3 4 7 97.93 81.97 37.48 o 4 4 7 1117.50 1404.11 124.85 o -5 5 7 578.22 709.88 223.38 o -4 5 7 33.03 9.00 61.38 o -3 5 7 630.00 710.17 97.37 o -2 5 7 79.61 68.36 55.99 o -1 5 7 682.73 746.81 115.76 o 0 5 7 272.41 182.03 57.91 o 1 5 7 750.54 722.32 70.51 o 2 5 7 80.30 76.19 53.24 o 3 5 7 669.91 736.48 97.25 o 4 5 7 30.47 -35.93 44.32 o 5 5 7 541.14 609.30 99.93 o -6 6 7 162.85 472.14 139.79 o -5 6 7 81.47 116.82 85.15 o -4 6 7 4.51 17.55 72.79 o -3 6 7 376.18 360.25 86.74 o -2 6 7 41.09 -2.95 58.95 o -1 6 7 3.61 -17.08 52.52 o 0 6 7 385.34 429.96 63.16 o 1 6 7 4.43 -54.50 54.50 o 2 6 7 59.64 42.03 60.98 o 3 6 7 368.09 426.42 66.56 o 4 6 7 4.60 -24.35 64.58 o 5 6 7 80.46 -4.80 70.55 o 6 6 7 143.84 145.83 82.25 o -5 7 7 337.15 470.70 143.54 o -4 7 7 496.04 542.69 173.61 o -3 7 7 1131.51 1605.66 168.52 o -2 7 7 162.88 109.28 90.15 o -1 7 7 119.76 45.18 87.91 o 0 7 7 122.49 110.09 84.98 o 1 7 7 122.99 78.62 76.13 o 2 7 7 161.06 129.76 118.36 o 3 7 7 1130.79 1594.12 247.99 o 4 7 7 473.57 416.26 142.80 o 5 7 7 314.72 317.64 89.39 o 6 7 7 8.08 -73.49 87.93 o 0 0 8 5888.05 6205.60 376.92 o -1 1 8 262.35 295.07 76.58 o 0 1 8 968.55 948.34 70.28 o 1 1 8 286.94 340.61 60.98 o -2 2 8 1803.02 2007.46 155.87 o -1 2 8 531.24 495.33 57.41 o 0 2 8 1203.00 1026.65 109.53 o 1 2 8 480.17 459.81 71.17 o 2 2 8 1615.23 1398.32 147.57 o -3 3 8 52.30 3.31 55.24 o -2 3 8 309.23 286.73 56.44 o -1 3 8 440.73 388.80 50.45 o 0 3 8 195.21 78.45 47.09 o 1 3 8 474.57 362.17 56.28 o 2 3 8 272.35 241.31 62.61 o 3 3 8 58.76 37.19 64.84 o -4 4 8 2329.79 2743.84 168.44 o -3 4 8 631.25 583.99 111.48 o -2 4 8 986.26 1094.44 109.77 o -1 4 8 38.16 -0.12 43.47 o 0 4 8 7.06 -22.88 40.02 o 1 4 8 59.84 35.01 41.18 o 2 4 8 1031.89 1054.85 114.67 o 3 4 8 624.79 699.93 92.50 o 4 4 8 2335.21 2853.41 352.88 o -5 5 8 175.44 286.42 161.31 o -4 5 8 220.65 161.14 73.35 o -3 5 8 82.62 71.93 66.02 o -2 5 8 337.99 447.37 136.33 o -1 5 8 321.27 327.16 64.93 o 0 5 8 0.93 -8.46 50.63 o 1 5 8 303.19 340.95 60.97 o 2 5 8 386.36 462.19 66.64 o 3 5 8 65.47 0.43 64.63 o 4 5 8 222.54 219.42 87.32 o 5 5 8 194.26 215.07 128.51 o -5 6 8 151.00 209.43 113.57 o -4 6 8 287.96 282.52 86.30 o -3 6 8 45.51 -9.01 77.74 o -2 6 8 636.02 581.19 159.86 o -1 6 8 240.08 139.23 73.96 o 0 6 8 840.59 1057.94 92.14 o 1 6 8 273.94 256.58 65.15 o 2 6 8 722.12 676.22 115.40 o 3 6 8 56.38 -61.80 61.80 o 4 6 8 265.90 213.35 90.80 o 5 6 8 136.31 91.96 87.16 o 6 6 8 384.71 141.29 266.06 o -4 7 8 34.03 -58.39 108.52 o -3 7 8 221.09 244.83 106.53 o -2 7 8 17.45 -49.74 77.66 o -1 7 8 8.20 -73.84 73.84 o 0 7 8 356.20 212.61 106.67 o 1 7 8 4.80 -19.83 71.54 o 2 7 8 22.61 49.58 65.17 o 3 7 8 203.22 17.60 92.55 o 4 7 8 34.23 7.33 116.58 o 5 7 8 42.27 11.63 140.67 o -3 8 8 13.09 -18.36 300.43 o -2 8 8 340.92 183.28 162.47 o -1 8 8 198.34 50.31 259.41 o 0 8 8 1121.53 979.56 835.93 o 1 8 8 201.22 172.70 317.66 o 2 8 8 303.65 147.33 352.13 o 3 8 8 5.99 2.20 133.24 o 4 8 8 29.37 -220.27 248.55 o 0 0 9 27.23 -59.06 91.85 o -1 1 9 1055.30 1215.06 140.55 o 0 1 9 177.85 191.91 58.61 o 1 1 9 1190.18 1177.88 127.87 o -2 2 9 301.65 237.71 105.21 o -1 2 9 323.10 343.19 71.04 o 0 2 9 47.27 0.60 49.78 o 1 2 9 359.89 439.61 60.09 o 2 2 9 281.28 326.42 114.55 o -3 3 9 791.94 1106.20 139.89 o -2 3 9 186.74 123.25 63.84 o -1 3 9 370.21 306.00 97.58 o 0 3 9 17.75 -48.46 48.46 o 1 3 9 447.57 377.24 71.44 o 2 3 9 206.90 215.07 54.37 o 3 3 9 854.89 826.48 131.47 o -4 4 9 51.63 4.51 96.49 o -3 4 9 141.61 56.53 73.91 o -2 4 9 94.73 45.44 64.48 o -1 4 9 83.43 77.03 60.89 o 0 4 9 21.78 -53.73 76.93 o 1 4 9 77.40 85.03 65.41 o 2 4 9 112.43 73.40 67.89 o 3 4 9 132.87 105.89 65.76 o 4 4 9 50.46 -11.40 113.74 o -5 5 9 369.90 -319.16 319.16 o -4 5 9 75.12 56.67 103.69 o -3 5 9 527.74 599.36 164.48 o -2 5 9 333.65 315.41 113.65 o -1 5 9 607.12 528.46 128.05 o 0 5 9 52.84 47.00 93.09 o 1 5 9 517.86 484.66 84.92 o 2 5 9 307.16 338.96 97.81 o 3 5 9 478.59 534.69 117.61 o 4 5 9 85.52 104.35 90.44 o 5 5 9 435.96 36.15 350.63 o -5 6 9 83.65 115.38 320.29 o -4 6 9 72.87 -20.80 146.40 o -3 6 9 37.19 -3.32 109.68 o -2 6 9 77.46 68.92 85.19 o -1 6 9 215.86 112.13 83.00 o 0 6 9 0.89 -38.93 75.42 o 1 6 9 205.65 162.35 96.99 o 2 6 9 83.02 91.78 89.52 o 3 6 9 26.95 -57.15 101.56 o 4 6 9 68.59 85.79 121.22 o 5 6 9 104.86 -70.21 233.01 o -4 7 9 7.37 -69.11 301.93 o -3 7 9 109.43 -165.39 298.00 o -2 7 9 28.78 -38.52 219.69 o -1 7 9 382.58 3.30 221.70 o 0 7 9 87.16 15.03 133.35 o 1 7 9 362.04 232.83 237.12 o 2 7 9 25.87 -146.47 302.68 o 3 7 9 86.20 -92.17 162.33 o 4 7 9 8.81 112.14 180.59 o -1 8 9 76.10 87.47 340.89 o 0 0 10 162.13 208.28 166.14 o -1 1 10 137.03 99.44 112.15 o 0 1 10 0.37 -9.29 66.56 o 1 1 10 141.54 184.85 80.72 o -2 2 10 431.05 533.54 129.71 o -1 2 10 118.51 14.50 74.09 o 0 2 10 680.81 905.20 97.84 o 1 2 10 132.03 121.01 56.98 o 2 2 10 541.23 500.71 94.38 o -3 3 10 232.29 206.50 140.59 o -2 3 10 8.64 17.44 67.27 o -1 3 10 4.46 3.37 69.33 o 0 3 10 345.79 417.46 80.12 o 1 3 10 4.90 -54.58 54.58 o 2 3 10 16.41 -53.95 53.95 o 3 3 10 229.21 230.67 88.28 o -4 4 10 92.18 -49.45 256.60 o -3 4 10 5.47 71.71 122.68 o -2 4 10 267.87 125.87 96.40 o -1 4 10 172.08 182.21 84.04 o 0 4 10 870.94 1110.45 218.98 o 1 4 10 187.31 165.16 88.81 o 2 4 10 289.58 296.31 76.49 o 3 4 10 6.20 50.32 111.69 o 4 4 10 88.42 78.34 196.10 o -4 5 10 36.42 6.37 197.30 o -3 5 10 39.10 -9.19 182.76 o -2 5 10 32.68 38.04 173.47 o -1 5 10 58.57 17.87 175.70 o 0 5 10 29.81 -22.17 142.55 o 1 5 10 58.81 -112.65 117.10 o 2 5 10 30.36 6.70 89.04 o 3 5 10 35.62 -3.24 124.50 o 4 5 10 32.78 -46.38 120.34 o -2 6 10 334.96 90.84 275.15 o -1 6 10 1.46 -131.78 209.26 o 0 6 10 93.63 55.42 192.08 o 1 6 10 0.40 -54.13 337.33 o 2 6 10 265.20 65.09 154.03 o 3 6 10 142.48 -20.37 167.94 o 0 0 11 203.50 488.29 195.17 o -1 1 11 374.95 584.38 220.45 o 0 1 11 200.05 245.44 85.37 o 1 1 11 369.97 375.87 340.61 o -2 2 11 74.57 -32.07 136.03 o -1 2 11 47.96 169.46 113.15 o 0 2 11 32.03 52.64 102.46 o 1 2 11 40.56 3.36 75.71 o 2 2 11 89.51 44.36 118.09 o -3 3 11 522.53 -222.14 222.14 o -2 3 11 73.80 -36.03 112.05 o -1 3 11 99.89 165.57 229.82 o 0 3 11 20.54 45.70 271.21 o 1 3 11 100.87 59.68 174.23 o 2 3 11 66.83 195.54 183.37 o 3 3 11 517.00 998.88 215.77 o -2 4 11 4.95 -69.86 230.38 o -1 4 11 0.06 -5.14 146.54 o 0 4 11 233.67 14.98 272.34 o 1 4 11 0.70 231.69 260.91 o 2 4 11 3.21 205.66 222.33 o 3 4 11 177.97 283.39 185.99 o -1 5 11 201.08 33.34 264.84 o 0 5 11 7.90 35.77 284.89 o