# # h,k,l, Fo-squared, sigma(Fo-squared), Fc and phi(calc) # data_shelx _shelx_title ' dienerite in I-43d' _shelx_refln_list_code 6 _shelx_F_calc_maximum 555.43 _exptl_crystal_F_000 1872.00 _reflns_d_resolution_high 0.6236 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, -z+1/2' '-x, -y+1/2, z' '-x, y+1/2, -z+1/2' 'y+1/4, -x+3/4, -z+1/4' '-y+1/4, -x+3/4, z+3/4' '-y+3/4, x+3/4, -z+1/4' 'y+3/4, x+3/4, z+3/4' 'y, z, x' '-y, -z+1/2, x' 'y, -z, -x+1/2' '-y, z+1/2, -x+1/2' 'z+1/4, -y+3/4, -x+1/4' 'z+1/4, y+1/4, x+1/4' '-z+3/4, y+3/4, -x+1/4' '-z+3/4, -y+1/4, x+1/4' 'z, x, y' '-z+1/2, x, -y' '-z, -x+1/2, y' 'z+1/2, -x+1/2, -y' 'x+3/4, z+3/4, y+3/4' 'x+3/4, -z+1/4, -y+3/4' '-x+3/4, z+3/4, -y+1/4' '-x+1/4, -z+3/4, y+3/4' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1' '-x+1/2, -y+1, z+1/2' '-x+1/2, y+1, -z+1' 'y+3/4, -x+5/4, -z+3/4' '-y+3/4, -x+5/4, z+5/4' '-y+5/4, x+5/4, -z+3/4' 'y+5/4, x+5/4, z+5/4' 'y+1/2, z+1/2, x+1/2' '-y+1/2, -z+1, x+1/2' 'y+1/2, -z+1/2, -x+1' '-y+1/2, z+1, -x+1' 'z+3/4, -y+5/4, -x+3/4' 'z+3/4, y+3/4, x+3/4' '-z+5/4, y+5/4, -x+3/4' '-z+5/4, -y+3/4, x+3/4' 'z+1/2, x+1/2, y+1/2' '-z+1, x+1/2, -y+1/2' '-z+1/2, -x+1, y+1/2' 'z+1, -x+1, -y+1/2' 'x+5/4, z+5/4, y+5/4' 'x+5/4, -z+3/4, -y+5/4' '-x+5/4, z+5/4, -y+3/4' '-x+3/4, -z+5/4, y+5/4' _cell_length_a 9.6206 _cell_length_b 9.6206 _cell_length_c 9.6206 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_calc _refln_phase_calc 1 1 2 16307.85 313.84 121.25 141.6 0 2 2 16090.83 359.56 139.08 0.0 0 1 3 30764.98 443.49 180.64 270.0 1 2 3 18885.85 224.51 132.32 106.1 2 3 3 311075.31 7186.47 553.13 233.2 0 0 4 38630.55 1213.15 207.62 0.0 0 2 4 136405.00 1626.19 362.22 180.0 2 2 4 192624.06 2294.09 436.26 10.7 1 3 4 35713.54 382.50 190.04 279.1 0 4 4 958.03 138.72 23.31 180.0 4 4 4 10614.87 473.67 104.04 21.0 0 1 5 244930.62 3554.68 496.39 90.0 1 2 5 2562.54 94.21 53.36 242.8 0 3 5 4320.99 146.95 59.55 90.0 2 3 5 14484.37 218.41 119.91 138.1 1 4 5 25498.20 328.18 161.40 346.1 3 4 5 8522.38 175.90 91.15 134.4 2 5 5 154708.95 2343.51 395.80 299.2 1 1 6 5394.23 199.35 74.08 240.7 0 2 6 27051.66 461.23 167.28 0.0 1 3 6 5631.97 128.16 74.51 187.6 3 3 6 7278.54 231.75 84.72 223.0 0 4 6 7997.38 241.50 87.70 180.0 2 4 6 4692.90 153.39 66.85 9.3 1 5 6 64925.98 772.27 253.80 195.5 3 5 6 20791.84 304.53 143.59 9.4 5 5 6 14888.29 448.14 125.09 184.3 0 6 6 3574.49 290.90 58.83 0.0 4 6 6 43194.03 870.64 212.59 98.0 0 1 7 30341.07 596.48 177.43 270.0 1 2 7 13608.18 223.61 115.90 220.4 0 3 7 49069.60 763.41 220.01 270.0 2 3 7 28929.21 359.38 171.69 212.0 1 4 7 68741.79 734.91 263.95 254.4 3 4 7 35453.66 489.43 190.18 339.3 0 5 7 5906.85 306.73 74.25 270.0 2 5 7 49587.07 612.32 224.64 65.3 4 5 7 45214.91 637.54 212.83 219.5 1 6 7 10180.80 261.64 100.87 302.1 3 6 7 2031.54 167.44 41.34 211.3 5 6 7 16059.61 348.79 126.73 0.8 2 7 7 4484.94 347.52 63.90 105.7 6 7 7 8203.20 522.07 97.40 333.1 0 0 8 4126.33 841.47 66.39 0.0 0 2 8 54895.20 904.30 237.24 0.0 2 2 8 42150.56 907.62 203.41 128.2 1 3 8 30193.70 457.16 170.15 161.8 0 4 8 10110.50 350.49 100.44 0.0 2 4 8 13514.59 264.06 114.97 280.7 4 4 8 22926.72 622.64 153.40 42.5 1 5 8 3310.25 192.17 55.40 136.9 3 5 8 14384.90 293.45 120.43 244.5 0 6 8 1078.88 190.39 31.85 0.0 2 6 8 3855.42 203.34 61.42 50.1 4 6 8 4235.19 211.11 65.97 219.3 6 6 8 2929.30 345.91 52.09 31.5 1 7 8 13423.71 388.99 117.76 97.1 3 7 8 7061.44 315.04 81.46 187.8 5 7 8 18648.97 432.09 134.77 178.8 0 8 8 14356.72 832.48 117.86 180.0 4 8 8 20629.33 717.95 146.48 114.8 8 8 8 17534.12 1300.98 126.22 102.5 0 1 9 38861.09 1247.75 195.07 90.0 1 2 9 3880.34 209.92 60.54 238.0 0 3 9 39972.00 1270.95 195.97 270.0 2 3 9 41442.81 749.76 201.17 119.0 1 4 9 10274.75 262.14 98.51 3.4 3 4 9 2188.05 184.65 44.66 237.5 0 5 9 355.22 140.56 20.65 270.0 2 5 9 323.03 96.71 15.38 333.8 4 5 9 1244.74 128.59 35.01 336.4 1 6 9 15812.51 445.08 127.08 210.9 3 6 9 213.08 89.15 15.49 118.0 5 6 9 4298.95 295.82 67.52 175.5 0 7 9 14757.58 635.13 124.33 270.0 2 7 9 6679.93 307.00 81.61 122.3 4 7 9 246.99 121.91 19.18 49.5 6 7 9 7094.64 385.35 86.34 175.6 1 8 9 31025.04 723.27 173.70 352.2 3 8 9 3667.32 237.45 59.84 242.6 5 8 9 10705.77 486.01 102.28 272.2 7 8 9 1153.58 224.72 35.97 73.2 2 9 9 7465.19 543.66 80.90 128.0 6 9 9 2412.88 462.34 54.67 248.1 1 1 10 22260.82 941.50 141.56 13.1 0 2 10 97.14 259.17 9.64 0.0 1 3 10 3847.95 268.95 61.57 67.3 3 3 10 7473.87 416.54 86.24 135.4 0 4 10 5858.54 372.34 75.97 180.0 2 4 10 11444.85 461.48 102.73 202.1 1 5 10 13155.90 419.98 116.31 176.1 3 5 10 21595.16 600.50 146.22 184.6 5 5 10 6536.27 537.08 74.34 74.6 0 6 10 3.04 211.96 2.13 0.0 2 6 10 24447.72 585.95 156.73 99.4 4 6 10 19545.35 583.56 142.23 96.9 1 7 10 5230.13 439.39 68.61 192.4 3 7 10 34462.18 822.91 184.77 171.2 5 7 10 3843.30 366.60 58.97 269.1 7 7 10 746.33 311.97 26.35 206.7 0 8 10 4164.31 441.01 67.36 0.0 2 8 10 2271.04 219.59 50.52 64.9 4 8 10 3783.77 302.79 61.02 298.3 6 8 10 24875.98 882.33 156.02 91.9 1 9 10 875.20 241.48 28.42 219.2 3 9 10 2425.42 328.19 43.98 233.1 5 9 10 198.97 198.21 26.44 351.0 7 9 10 3847.23 369.67 68.75 194.1 0 10 10 739.25 871.30 18.72 0.0 4 10 10 2973.84 417.15 59.01 295.6 0 1 11 3424.16 486.41 49.93 270.0 1 2 11 6785.52 481.11 78.88 321.7 0 3 11 21745.78 986.46 145.31 90.0 2 3 11 13255.13 612.05 109.87 236.7 1 4 11 390.24 152.20 11.65 216.5 3 4 11 15983.41 568.54 129.74 273.4 0 5 11 12254.77 718.34 107.19 90.0 2 5 11 1049.75 205.91 35.13 169.5 4 5 11 2647.94 308.69 48.53 340.0 1 6 11 12058.08 584.81 107.08 321.9 3 6 11 1338.85 228.02 33.78 179.5 5 6 11 9512.98 498.44 95.16 7.3 0 7 11 2319.68 331.45 48.80 90.0 2 7 11 911.50 212.15 33.70 261.5 4 7 11 3214.91 345.86 56.28 111.4 6 7 11 1074.57 228.59 36.32 203.9 1 8 11 4304.67 353.06 60.68 160.1 3 8 11 4561.85 381.13 66.18 348.5 5 8 11 986.72 259.10 32.05 211.9 7 8 11 2012.15 287.99 50.26 99.1 0 9 11 1323.24 353.40 39.12 90.0 2 9 11 3359.82 322.93 55.98 172.3 4 9 11 808.06 223.38 28.94 13.7 6 9 11 1728.49 374.11 46.92 74.3 1 10 11 306.33 206.49 21.39 161.0 3 10 11 2179.94 420.29 48.46 134.6 0 0 12 86149.65 4834.35 289.88 180.0 0 2 12 6128.91 1921.79 73.15 180.0 2 2 12 14147.21 987.77 119.93 90.6 1 3 12 21266.03 737.43 140.73 173.1 0 4 12 6942.02 666.40 74.81 180.0 2 4 12 5743.53 404.25 75.68 313.4 4 4 12 2343.44 470.80 49.88 157.2 1 5 12 10590.07 707.74 104.07 287.5 3 5 12 2889.46 377.75 48.52 131.5 0 6 12 179.82 196.56 9.66 180.0 2 6 12 8220.60 559.25 85.94 124.6 4 6 12 6711.36 482.18 90.33 294.0 6 6 12 911.36 399.84 33.84 220.5 1 7 12 559.21 261.84 23.24 349.5 3 7 12 1271.62 317.58 40.72 115.9 5 7 12 1180.59 245.85 33.51 144.9 0 8 12 0.00 290.06 20.23 0.0 2 8 12 3179.85 354.75 53.51 207.3 4 8 12 2007.24 263.98 44.97 81.1 1 9 12 11594.94 829.11 108.78 206.8 3 9 12 7562.18 605.29 86.94 126.2 0 1 13 954.60 409.45 24.89 90.0 1 2 13 2974.85 419.42 53.59 285.7 0 3 13 2359.61 486.50 50.76 90.0 2 3 13 2429.42 372.49 51.49 168.0 1 4 13 5710.95 513.63 68.98 262.0 3 4 13 3174.25 394.71 56.55 212.9 0 5 13 12154.19 1103.64 118.19 90.0 2 5 13 810.92 289.50 29.27 279.0 4 5 13 8836.43 550.91 93.88 145.9 1 6 13 2105.01 430.81 43.98 220.9 3 6 13 4265.13 405.37 61.42 352.7 5 6 13 788.85 306.90 37.84 77.8 0 7 13 2905.91 601.48 56.50 90.0 2 7 13 1458.48 297.33 38.74 33.6 4 7 13 4682.65 630.26 68.30 78.3 1 8 13 2717.33 415.88 58.15 89.7 1 1 14 4366.67 846.63 57.63 326.3 0 2 14 11544.45 933.47 95.75 180.0 1 3 14 768.79 320.87 27.49 230.0 3 3 14 10582.53 887.65 106.46 54.1 0 4 14 94.59 410.34 9.91 180.0 2 4 14 4298.91 433.11 62.50 204.6 1 5 14 5213.86 530.70 71.54 152.6 3 5 14 269.24 305.11 18.96 300.0 0 6 14 5920.40 998.99 75.68 180.0 2 6 14 1744.33 362.67 42.83 60.1 0 1 15 7627.59 942.28 85.74 270.0 1 2 15 980.78 675.98 38.60 277.9 0 3 15 786.63 490.49 24.03 90.0 2 3 15 4988.59 544.77 65.20 49.8