Wernerbaurite: Canadian Mineralogist Kampf et al. # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_11945 _shelx_title ' JM-11945' _shelx_refln_list_code 4 _shelx_F_calc_maximum 204.26 _exptl_crystal_F_000 676.00 _reflns_d_resolution_high 0.7700 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7212 _cell_length_b 10.2598 _cell_length_c 10.5928 _cell_angle_alpha 89.999 _cell_angle_beta 77.083 _cell_angle_gamma 69.887 _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 2 0 0 182.43 155.67 7.75 o 3 0 0 8223.08 8368.60 114.61 o 4 0 0 34.15 41.73 6.00 o 5 0 0 1830.30 1812.42 36.45 o 6 0 0 9042.39 8577.85 218.55 o 7 0 0 479.11 464.43 21.05 o 8 0 0 126.22 112.43 12.37 o 9 0 0 0.71 -0.05 3.93 o 10 0 0 107.07 114.72 31.44 o 11 0 0 407.54 377.56 86.88 o -11 1 0 138.48 99.97 17.92 o -10 1 0 331.09 305.70 31.69 o -9 1 0 45.15 52.58 13.69 o -8 1 0 191.93 185.37 18.50 o -7 1 0 40.81 37.60 6.16 o -6 1 0 3056.83 3096.63 66.06 o -5 1 0 688.44 654.65 13.63 o -4 1 0 76.63 40.97 9.81 o -3 1 0 857.07 895.14 34.20 o -2 1 0 113.85 172.91 8.11 o -1 1 0 83.20 97.19 2.74 o 2 1 0 2590.25 2867.41 24.85 o 3 1 0 10.57 27.23 4.17 o 4 1 0 522.86 454.81 11.04 o 5 1 0 743.73 790.03 16.58 o 6 1 0 376.01 375.97 12.56 o 7 1 0 4296.47 4215.82 88.09 o 8 1 0 310.28 291.35 46.53 o 9 1 0 163.32 162.82 15.85 o 10 1 0 27.83 12.80 10.33 o 11 1 0 5.43 1.25 13.62 o -10 2 0 9.25 1.45 9.30 o -9 2 0 116.34 145.26 16.57 o -8 2 0 737.87 777.87 29.12 o -7 2 0 255.82 258.79 17.14 o -6 2 0 293.73 309.25 17.59 o -5 2 0 549.14 555.98 17.05 o -4 2 0 1.40 6.43 5.03 o -3 2 0 1920.98 1985.56 32.48 o -2 2 0 1566.36 1489.31 19.42 o -1 2 0 1672.97 1763.16 16.26 o 0 2 0 9235.22 9291.26 85.86 o 1 2 0 1186.42 1158.09 19.13 o 2 2 0 2235.13 2510.74 22.31 o 3 2 0 2875.51 2798.36 27.76 o 4 2 0 2974.02 3171.24 36.27 o 5 2 0 872.39 807.90 14.34 o 6 2 0 2985.31 2998.62 56.48 o 7 2 0 225.90 235.16 14.87 o 8 2 0 22.65 16.48 6.98 o 9 2 0 1274.43 1226.85 41.47 o 10 2 0 84.38 76.55 16.99 o 11 2 0 247.03 242.08 41.48 o 12 2 0 23.54 19.05 15.62 o -10 3 0 1.96 -12.08 14.61 o -9 3 0 1252.36 1379.12 70.82 o -8 3 0 3717.57 3689.89 158.26 o -7 3 0 967.40 1008.89 32.13 o -6 3 0 292.33 298.53 19.11 o -5 3 0 817.13 842.88 23.52 o -4 3 0 81.18 77.13 7.44 o -3 3 0 79.22 60.23 7.25 o -2 3 0 2002.10 1619.64 19.35 o -1 3 0 15405.79 14900.55 178.36 o 0 3 0 4140.06 4164.94 42.16 o 1 3 0 216.69 242.28 8.04 o 2 3 0 3353.52 3407.03 34.95 o 3 3 0 3441.88 3435.33 38.72 o 4 3 0 94.62 93.24 5.61 o 5 3 0 52.36 35.67 4.54 o 6 3 0 1712.35 1694.14 27.87 o 7 3 0 872.70 892.00 23.83 o 8 3 0 1567.72 1542.19 40.16 o 9 3 0 396.17 396.43 24.67 o 10 3 0 1119.76 1124.01 40.27 o 11 3 0 123.51 89.52 21.91 o 12 3 0 162.90 140.67 32.93 o -9 4 0 237.34 216.87 28.10 o -8 4 0 569.49 626.69 31.41 o -7 4 0 1786.10 1880.47 59.74 o -6 4 0 2226.67 2220.01 54.53 o -5 4 0 79.69 70.39 11.08 o -4 4 0 667.02 692.28 21.55 o -3 4 0 172.53 157.32 13.92 o -2 4 0 377.36 424.08 9.81 o 0 4 0 2652.44 2078.04 23.01 o 1 4 0 28.42 43.16 4.18 o 2 4 0 529.42 564.35 12.69 o 3 4 0 2372.59 2132.13 27.05 o 4 4 0 592.47 610.70 13.44 o 5 4 0 255.04 238.41 8.65 o 6 4 0 12357.30 12063.77 175.80 o 7 4 0 270.75 270.02 11.81 o 8 4 0 9.16 9.93 5.28 o 9 4 0 33.31 30.98 9.72 o 10 4 0 1276.88 1317.08 45.26 o 11 4 0 267.46 257.33 38.27 o 12 4 0 44.41 69.85 39.40 o -9 5 0 15.44 -1.18 11.26 o -8 5 0 40.58 35.42 15.96 o -7 5 0 47.88 47.45 10.73 o -6 5 0 0.12 -7.50 9.08 o -5 5 0 269.81 273.06 19.86 o -4 5 0 66.51 77.36 9.59 o -3 5 0 44.09 30.01 8.01 o -2 5 0 458.73 403.02 11.22 o -1 5 0 106.74 128.96 8.29 o 0 5 0 354.52 383.98 11.17 o 1 5 0 253.72 267.19 11.28 o 2 5 0 1110.27 1181.82 19.27 o 3 5 0 12.78 18.23 4.43 o 4 5 0 123.32 129.36 7.76 o 5 5 0 186.54 189.60 9.31 o 6 5 0 18.50 13.40 5.62 o 7 5 0 219.43 232.03 13.29 o 8 5 0 238.84 238.72 15.57 o 9 5 0 11.47 4.70 5.66 o 10 5 0 355.41 387.76 40.61 o 11 5 0 40.20 112.49 60.46 o 12 5 0 80.75 64.05 19.34 o -8 6 0 373.71 279.34 37.15 o -7 6 0 1.20 -3.96 14.07 o -6 6 0 92.53 78.37 25.61 o -5 6 0 104.29 111.76 13.82 o -4 6 0 846.95 855.24 36.81 o -3 6 0 512.13 509.41 15.62 o -2 6 0 1931.84 1852.62 35.50 o -1 6 0 107.50 103.39 8.48 o 0 6 0 952.57 949.38 17.06 o 1 6 0 473.78 446.53 11.94 o 2 6 0 8279.22 8090.62 104.40 o 3 6 0 1942.53 1906.13 30.56 o 4 6 0 1258.67 1208.04 22.30 o 5 6 0 118.21 139.40 9.09 o 6 6 0 1745.41 1660.03 29.51 o 7 6 0 240.77 230.70 14.48 o 8 6 0 4748.33 4660.53 82.74 o 9 6 0 2244.53 2232.20 49.72 o 10 6 0 132.57 125.86 13.03 o 11 6 0 1.09 -12.24 12.24 o 12 6 0 174.39 212.79 36.45 o -7 7 0 240.33 252.74 38.45 o -6 7 0 241.94 212.26 31.39 o -5 7 0 267.37 251.06 20.67 o -4 7 0 1547.68 1440.39 69.69 o -3 7 0 147.59 139.50 16.60 o -2 7 0 5518.04 5363.56 87.69 o -1 7 0 78.27 88.56 7.58 o 0 7 0 176.26 179.22 10.71 o 1 7 0 119.02 115.23 7.99 o 2 7 0 5424.02 5257.98 73.51 o 3 7 0 1351.33 1392.76 26.97 o 4 7 0 61.02 58.88 9.89 o 5 7 0 551.33 549.09 16.45 o 6 7 0 442.11 462.68 19.70 o 7 7 0 235.30 237.33 16.43 o 8 7 0 2417.09 2356.01 47.81 o 9 7 0 1699.08 1779.09 47.04 o 10 7 0 33.05 30.75 10.36 o 11 7 0 13.88 12.87 11.73 o 12 7 0 5.07 24.96 14.40 o -6 8 0 0.62 7.66 17.15 o -5 8 0 0.27 2.32 10.33 o -4 8 0 11.99 10.14 8.34 o -3 8 0 5.30 9.14 7.46 o -2 8 0 426.56 401.94 21.86 o -1 8 0 657.01 661.03 20.48 o 0 8 0 360.67 340.16 15.50 o 1 8 0 161.40 151.06 11.35 o 2 8 0 911.98 900.06 22.12 o 3 8 0 685.20 697.27 21.89 o 4 8 0 145.68 149.12 11.62 o 5 8 0 1190.81 1155.72 35.08 o 6 8 0 70.96 60.73 9.18 o 7 8 0 396.56 422.47 17.18 o 8 8 0 22.92 20.07 8.97 o 9 8 0 2.65 9.52 9.79 o 10 8 0 19.97 23.44 10.79 o 11 8 0 526.23 514.12 29.03 o -5 9 0 678.33 717.75 58.95 o -4 9 0 121.26 108.23 19.50 o -3 9 0 49.18 43.50 11.08 o -2 9 0 6.00 4.01 6.45 o -1 9 0 31.33 39.02 10.10 o 0 9 0 3143.43 3119.78 62.33 o 1 9 0 3359.24 3354.88 61.49 o 2 9 0 18.09 21.57 9.18 o 3 9 0 2.92 14.46 7.39 o 4 9 0 257.53 286.70 15.87 o 5 9 0 133.21 139.08 13.94 o 6 9 0 919.88 909.04 31.65 o 7 9 0 1472.13 1457.60 39.96 o 8 9 0 6.03 29.48 12.28 o 9 9 0 1.79 7.74 9.45 o 10 9 0 112.92 104.24 17.07 o 11 9 0 244.57 202.36 20.50 o -4 10 0 220.92 209.50 29.60 o -3 10 0 140.51 102.71 28.46 o -2 10 0 5.06 12.92 10.71 o -1 10 0 333.35 303.07 27.36 o 0 10 0 827.80 808.05 28.79 o 1 10 0 1958.37 1914.97 48.94 o 2 10 0 3241.94 3211.41 65.72 o 3 10 0 287.92 295.85 15.66 o 4 10 0 66.85 57.47 11.11 o 5 10 0 136.75 127.33 15.43 o 6 10 0 341.40 358.41 21.56 o 7 10 0 568.21 630.15 30.41 o 8 10 0 3089.76 3115.78 84.64 o 9 10 0 265.34 269.98 21.69 o 10 10 0 69.16 52.39 16.07 o -2 11 0 120.52 125.80 17.89 o -1 11 0 34.44 26.70 13.54 o 0 11 0 171.37 183.19 18.95 o 1 11 0 448.91 510.82 25.39 o 2 11 0 323.99 377.16 21.02 o 3 11 0 149.06 176.49 16.19 o 4 11 0 0.04 8.38 9.06 o 5 11 0 704.66 745.87 33.77 o 6 11 0 4.02 -10.74 10.74 o 7 11 0 68.28 68.18 14.79 o 8 11 0 1427.54 1512.58 58.72 o 9 11 0 471.75 484.06 31.05 o 10 11 0 97.24 71.32 18.57 o -1 12 0 114.97 118.05 19.70 o 0 12 0 293.96 267.13 23.19 o 1 12 0 1.99 7.76 11.26 o 2 12 0 464.85 488.71 33.17 o 3 12 0 35.54 44.22 17.33 o 4 12 0 43.55 56.36 15.80 o 5 12 0 0.03 15.07 12.11 o 6 12 0 603.92 616.54 32.21 o 7 12 0 49.37 66.63 17.78 o 8 12 0 337.48 339.81 30.46 o 2 13 0 11.04 17.34 12.60 o 3 13 0 10.03 20.08 13.31 o 4 13 0 46.35 55.08 21.08 o 5 13 0 48.55 50.13 16.56 o 6 13 0 754.85 752.68 66.30 o -6 -13 1 546.53 500.11 40.87 o -5 -13 1 86.89 100.63 20.67 o -4 -13 1 227.53 197.81 25.48 o -3 -13 1 70.66 50.46 20.50 o -2 -13 1 19.17 21.82 14.22 o -8 -12 1 68.88 87.35 19.03 o -7 -12 1 0.57 13.89 11.70 o -6 -12 1 103.72 96.04 22.90 o -5 -12 1 43.16 47.70 13.62 o -4 -12 1 48.44 48.73 14.72 o -3 -12 1 1.62 0.91 11.26 o -2 -12 1 38.80 30.84 14.82 o -1 -12 1 74.93 50.84 14.05 o 0 -12 1 349.03 324.95 25.30 o 1 -12 1 160.33 139.55 20.27 o -9 -11 1 733.38 715.32 40.29 o -8 -11 1 130.22 136.51 20.67 o -7 -11 1 255.07 246.07 20.55 o -6 -11 1 38.70 53.02 13.65 o -5 -11 1 361.47 429.17 30.02 o -4 -11 1 1819.44 1842.47 49.41 o -3 -11 1 162.97 206.33 19.56 o -2 -11 1 2.18 0.77 7.14 o -1 -11 1 334.26 360.55 19.76 o 0 -11 1 0.49 4.48 8.45 o 1 -11 1 186.66 172.91 23.15 o 2 -11 1 713.48 710.85 41.42 o 3 -11 1 4.16 7.84 9.99 o -10 -10 1 142.90 122.84 17.62 o -9 -10 1 191.68 217.13 18.93 o -8 -10 1 473.06 523.11 26.44 o -7 -10 1 329.04 336.05 20.94 o -6 -10 1 176.10 200.80 20.30 o -5 -10 1 47.99 45.86 11.22 o -4 -10 1 284.35 282.92 20.50 o -3 -10 1 1053.91 1047.79 31.19 o -2 -10 1 15.69 23.14 10.99 o -1 -10 1 981.87 1009.28 39.39 o 0 -10 1 1.61 10.07 8.90 o 1 -10 1 219.53 193.08 16.90 o 2 -10 1 897.61 938.36 35.51 o 3 -10 1 2141.61 2204.02 70.75 o 4 -10 1 230.02 126.07 36.29 o -11 -9 1 17.78 23.41 13.07 o -10 -9 1 0.11 19.38 12.25 o -9 -9 1 231.76 265.91 21.94 o -8 -9 1 517.69 507.75 28.99 o -7 -9 1 1481.45 1429.00 40.40 o -6 -9 1 840.94 788.53 31.76 o -5 -9 1 837.79 863.86 31.31 o -4 -9 1 28.85 21.54 8.49 o -3 -9 1 1847.65 1833.73 40.25 o -2 -9 1 26.41 12.90 8.55 o -1 -9 1 1157.75 1165.18 37.69 o 0 -9 1 0.96 3.18 6.79 o 1 -9 1 20.33 35.19 9.09 o 2 -9 1 138.37 133.92 13.04 o 3 -9 1 760.36 802.11 36.84 o 4 -9 1 164.06 125.56 37.96 o 5 -9 1 9.25 -4.02 13.00 o -11 -8 1 29.94 40.19 13.49 o -10 -8 1 81.89 79.49 16.52 o -9 -8 1 3.96 9.22 10.06 o -8 -8 1 9.56 20.91 9.10 o -7 -8 1 0.35 6.55 6.65 o -6 -8 1 30.68 31.73 9.12 o -5 -8 1 109.06 96.92 13.55 o -4 -8 1 95.14 110.01 11.98 o -3 -8 1 88.39 77.40 9.69 o -2 -8 1 117.30 114.21 10.07 o -1 -8 1 47.04 54.89 7.93 o 0 -8 1 263.61 233.76 11.99 o 1 -8 1 1563.61 1570.99 35.22 o 2 -8 1 2244.22 2213.19 43.64 o 3 -8 1 0.61 3.16 6.03 o 4 -8 1 8.89 17.05 8.63 o 5 -8 1 239.43 250.05 26.94 o 6 -8 1 26.77 34.39 16.30 o -11 -7 1 1143.13 1095.41 54.77 o -10 -7 1 110.90 102.69 16.84 o -9 -7 1 601.26 637.90 29.50 o -8 -7 1 270.07 255.39 15.61 o -7 -7 1 64.16 57.06 10.07 o -6 -7 1 263.85 247.12 14.39 o -5 -7 1 3911.82 3835.33 60.46 o -4 -7 1 6529.35 6267.63 92.70 o -3 -7 1 34.86 38.97 7.86 o -2 -7 1 214.55 210.76 9.97 o -1 -7 1 858.83 841.49 19.27 o 0 -7 1 0.41 -2.54 4.78 o 1 -7 1 7270.85 7069.03 106.33 o 2 -7 1 13285.96 13136.66 210.73 o 3 -7 1 991.17 841.12 38.81 o 4 -7 1 296.68 306.30 21.87 o 5 -7 1 9.12 15.73 11.53 o 6 -7 1 72.28 36.32 15.45 o 7 -7 1 552.06 574.79 30.20 o -11 -6 1 559.33 490.13 34.22 o -10 -6 1 5.94 2.47 8.35 o -9 -6 1 164.20 149.28 13.02 o -8 -6 1 404.24 425.45 17.83 o -7 -6 1 1388.96 1342.54 33.52 o -6 -6 1 189.85 180.73 10.56 o -5 -6 1 1113.93 1076.93 23.69 o -4 -6 1 5828.94 5494.67 73.93 o -3 -6 1 729.06 738.63 19.95 o -2 -6 1 225.03 230.35 10.36 o -1 -6 1 89.15 102.04 8.28 o 0 -6 1 0.02 1.15 3.51 o 1 -6 1 1100.85 1059.08 22.21 o 2 -6 1 1275.84 1188.16 22.31 o 3 -6 1 2121.94 2073.38 36.37 o 4 -6 1 171.97 159.52 18.20 o 5 -6 1 1.02 -10.36 10.36 o 6 -6 1 24.49 33.48 13.83 o 7 -6 1 3.35 8.30 13.20 o 8 -6 1 269.02 218.18 55.00 o -12 -5 1 79.31 112.09 35.04 o -11 -5 1 0.20 -5.10 10.99 o -10 -5 1 91.02 92.55 13.84 o -9 -5 1 262.41 253.08 18.10 o -8 -5 1 32.52 31.17 8.20 o -7 -5 1 1987.12 1933.19 37.75 o -6 -5 1 1285.15 1274.88 28.00 o -5 -5 1 840.47 848.47 17.99 o -4 -5 1 614.61 694.20 18.10 o -3 -5 1 1900.86 1959.13 28.26 o -2 -5 1 5477.28 5691.94 67.44 o -1 -5 1 898.95 892.40 14.59 o 0 -5 1 171.52 172.54 8.15 o 1 -5 1 2843.91 2940.57 37.66 o 2 -5 1 10.41 9.34 4.00 o 3 -5 1 1025.05 1034.05 22.27 o 4 -5 1 293.56 286.16 22.54 o 5 -5 1 36.32 32.69 9.07 o 6 -5 1 625.80 568.00 30.53 o 7 -5 1 54.63 40.20 10.44 o 8 -5 1 106.36 79.08 17.55 o 9 -5 1 69.67 57.25 16.68 o -12 -4 1 1234.96 1364.98 75.25 o -11 -4 1 30.72 44.29 20.07 o -10 -4 1 563.88 530.90 35.70 o -9 -4 1 386.82 398.60 21.07 o -8 -4 1 84.30 89.29 8.85 o -7 -4 1 11862.82 11827.51 182.29 o -6 -4 1 16483.04 16381.37 246.08 o -5 -4 1 2273.42 2135.74 28.13 o -4 -4 1 1227.21 1258.53 20.03 o -3 -4 1 10.43 28.49 4.56 o -2 -4 1 1063.78 1083.93 20.63 o -1 -4 1 2457.87 2667.57 29.66 o 0 -4 1 1023.57 948.24 13.70 o 1 -4 1 9.82 27.05 4.04 o 2 -4 1 5.47 6.50 3.37 o 3 -4 1 244.79 242.45 9.43 o 4 -4 1 1444.82 1388.71 36.14 o 5 -4 1 1954.81 1880.18 49.23 o 6 -4 1 13.51 17.22 7.69 o 7 -4 1 247.97 250.94 15.42 o 8 -4 1 48.60 46.68 10.57 o 9 -4 1 290.88 346.03 67.90 o -11 -3 1 316.05 344.86 47.40 o -10 -3 1 126.96 87.42 15.22 o -9 -3 1 128.63 105.18 16.31 o -8 -3 1 80.09 80.06 10.42 o -7 -3 1 4.04 6.93 5.65 o -6 -3 1 3218.13 3175.29 47.00 o -5 -3 1 24005.01 24003.40 363.58 o -4 -3 1 2448.80 2282.04 29.97 o -3 -3 1 24.14 24.53 4.47 o -2 -3 1 4014.50 4287.91 44.55 o -1 -3 1 274.06 270.86 5.99 o 0 -3 1 15110.56 15429.74 177.63 o 1 -3 1 3661.26 3005.30 31.27 o 2 -3 1 180.22 163.67 8.54 o 3 -3 1 246.22 230.19 12.36 o 4 -3 1 431.98 418.23 25.23 o 5 -3 1 550.55 539.41 19.72 o 6 -3 1 489.28 492.92 25.77 o 7 -3 1 2144.30 2181.92 56.45 o 8 -3 1 629.13 705.32 25.60 o 9 -3 1 0.07 -3.47 6.46 o 10 -3 1 77.57 58.17 17.55 o -11 -2 1 267.54 311.60 52.71 o -10 -2 1 140.46 124.75 36.37 o -9 -2 1 50.37 38.67 11.85 o -8 -2 1 287.25 262.95 22.51 o -7 -2 1 760.91 762.03 21.84 o -6 -2 1 7.74 13.12 4.85 o -5 -2 1 2420.24 2487.65 39.91 o -4 -2 1 2172.06 2291.38 26.90 o -3 -2 1 57.65 66.27 5.05 o -2 -2 1 1632.33 1634.18 17.27 o -1 -2 1 333.65 349.33 5.13 o 0 -2 1 663.80 758.23 8.38 o 1 -2 1 670.85 881.15 12.17 o 2 -2 1 4971.40 5131.49 91.31 o 3 -2 1 5622.84 5945.28 106.42 o 4 -2 1 120.14 98.79 6.63 o 5 -2 1 480.41 521.82 22.20 o 6 -2 1 10.92 11.45 5.46 o 7 -2 1 179.26 179.99 23.01 o 8 -2 1 196.50 214.68 12.41 o 9 -2 1 31.86 31.02 7.11 o 10 -2 1 70.84 74.70 16.49 o -11 -1 1 22.21 29.40 20.31 o -10 -1 1 29.86 19.30 15.25 o -9 -1 1 23.42 15.87 8.09 o -8 -1 1 451.12 402.13 23.34 o -7 -1 1 2265.21 2267.06 50.58 o -6 -1 1 353.80 342.92 12.52 o -5 -1 1 670.34 595.08 17.61 o -4 -1 1 287.82 301.24 8.30 o -3 -1 1 2398.05 2482.36 24.14 o -2 -1 1 3862.22 4295.52 36.39 o -1 -1 1 6342.32 7314.27 61.38 o 1 -1 1 6942.13 8052.27 179.09 o 3 -1 1 1186.17 1029.41 81.32 o 4 -1 1 24972.41 26993.40 972.56 o 5 -1 1 155.57 173.21 38.66 o 6 -1 1 685.31 664.11 55.92 o 7 -1 1 681.04 665.05 33.29 o 8 -1 1 4.45 11.70 7.81 o 9 -1 1 363.62 393.08 17.01 o 10 -1 1 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