Table 6 - Observed and calculated structure factors for the eckerite structure (to be deposited). # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_ecke _shelx_title ' ECKERITE in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 787.48 _exptl_crystal_F_000 2442.00 _reflns_d_resolution_high 0.6254 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 11.8643 _cell_length_b 6.2338 _cell_length_c 16.6785 _cell_angle_alpha 90.000 _cell_angle_beta 110.842 _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 4 0 0 620124.13 622400.50 5751.67 o 6 0 0 94619.54 85560.80 1119.26 o 8 0 0 10788.03 10465.57 454.28 o 10 0 0 146627.83 144317.69 1937.67 o 14 0 0 28220.51 29597.63 1218.28 o 3 1 0 37626.68 33535.29 396.48 o 5 1 0 3737.58 3523.36 150.55 o 7 1 0 36113.45 37254.54 467.99 o 9 1 0 4008.32 3770.87 188.99 o 11 1 0 4029.70 3146.66 228.04 o 13 1 0 2423.49 3142.01 244.39 o 15 1 0 2187.89 1539.77 239.28 o 17 1 0 2162.94 2517.36 345.35 o 2 2 0 2929.75 2171.06 118.48 o 4 2 0 171696.63 170500.11 917.89 o 6 2 0 47744.95 40294.43 533.12 o 8 2 0 20874.47 19403.33 397.60 o 10 2 0 43165.09 42550.97 777.10 o 12 2 0 3135.99 4022.19 282.20 o 14 2 0 6993.94 6959.38 418.13 o 1 3 0 12539.80 10666.17 247.98 o 3 3 0 77642.55 76675.46 704.15 o 5 3 0 460.76 554.28 71.24 o 7 3 0 50264.58 54284.80 745.36 o 9 3 0 1394.73 1576.12 140.06 o 11 3 0 7418.33 7029.96 345.50 o 13 3 0 4601.95 4902.43 346.29 o 0 4 0 14574.83 14693.95 391.15 o 2 4 0 5287.75 5966.50 227.86 o 4 4 0 17067.02 17273.81 404.11 o 6 4 0 15115.64 15727.92 424.81 o 8 4 0 15847.43 16105.24 495.27 o 10 4 0 3115.98 2982.77 235.22 o 12 4 0 3290.47 3285.99 342.17 o 14 4 0 385.90 329.41 103.91 o 16 4 0 1.27 260.63 78.25 o 1 5 0 2752.01 3135.29 159.42 o 3 5 0 1548.72 1247.89 120.65 o 5 5 0 779.58 754.23 97.09 o 7 5 0 809.01 955.16 122.62 o 11 5 0 972.13 689.38 114.90 o 13 5 0 120.69 419.37 105.93 o 0 6 0 5023.92 6069.97 456.16 o 2 6 0 413.01 662.56 106.51 o 4 6 0 3310.06 4219.78 254.75 o 6 6 0 1186.81 1209.46 158.95 o 8 6 0 606.81 424.07 107.14 o 10 6 0 481.42 381.41 71.53 o 3 7 0 1041.72 671.89 109.88 o 5 7 0 546.22 390.47 92.18 o 7 7 0 1077.93 604.26 135.16 o 2 8 0 116.39 170.54 48.19 o 6 8 0 523.21 629.35 171.57 o 8 8 0 196.35 311.90 87.80 o 10 8 0 311.64 353.04 105.01 o -7 1 1 7638.79 7157.34 194.01 o -5 1 1 509.96 596.34 57.93 o -3 1 1 31830.98 29068.29 340.43 o 3 1 1 1466.02 2200.82 101.55 o 5 1 1 7519.06 6527.05 182.39 o 7 1 1 10142.79 9596.38 260.77 o 9 1 1 67.36 123.72 38.47 o 13 1 1 382.14 347.88 72.40 o 15 1 1 886.23 517.28 160.64 o -16 2 1 1350.00 1238.18 217.44 o -14 2 1 2942.72 2782.85 252.54 o -12 2 1 7677.12 6591.91 335.13 o -10 2 1 2167.56 2664.81 190.97 o -8 2 1 1616.40 1438.71 114.98 o -6 2 1 7848.50 7949.08 251.89 o -4 2 1 126515.73 120406.41 823.09 o -2 2 1 77831.78 78025.63 628.96 o 0 2 1 110818.46 113075.07 859.42 o 2 2 1 12536.96 12768.13 272.81 o 4 2 1 13404.68 13981.76 278.85 o 6 2 1 22647.96 21589.56 351.40 o 8 2 1 7693.09 8182.43 280.06 o 10 2 1 12457.87 12606.27 430.77 o 12 2 1 1107.65 929.74 141.41 o 14 2 1 1178.89 1392.44 197.72 o -9 3 1 4382.32 4184.15 206.91 o -7 3 1 597.04 664.92 76.91 o -5 3 1 12037.26 12109.40 286.42 o -3 3 1 7617.67 6500.90 213.38 o -1 3 1 1910.94 1834.23 100.13 o 1 3 1 10481.81 13148.06 308.93 o 3 3 1 2190.20 1909.98 115.87 o 5 3 1 27631.77 29597.68 475.76 o 7 3 1 364.23 489.22 69.43 o 11 3 1 2152.15 2371.97 234.89 o 13 3 1 1128.14 990.96 169.78 o 15 3 1 2910.10 2900.27 355.33 o -14 4 1 1300.88 1362.75 212.79 o -10 4 1 1994.76 2712.03 219.57 o -8 4 1 3401.27 3077.85 209.33 o -6 4 1 4483.88 4977.93 237.38 o -4 4 1 32270.43 30428.72 502.54 o -2 4 1 13631.92 14837.45 338.61 o 0 4 1 21683.54 18663.33 344.87 o 4 4 1 12871.50 11638.42 335.51 o 6 4 1 11521.54 11706.35 367.81 o 8 4 1 13385.53 14885.48 457.42 o 10 4 1 2167.39 1912.06 211.96 o 12 4 1 1525.98 1502.72 210.87 o 14 4 1 366.15 548.75 133.77 o -15 5 1 390.35 245.91 77.33 o -11 5 1 1020.62 618.62 117.39 o -9 5 1 2660.02 1996.82 194.43 o -7 5 1 8431.03 10113.34 379.65 o -5 5 1 7421.92 7448.88 274.92 o -3 5 1 3695.49 4819.04 212.53 o -1 5 1 209.90 201.60 46.95 o 1 5 1 2593.21 3405.37 200.94 o 3 5 1 10694.56 9291.29 401.65 o 5 5 1 2367.10 2034.93 168.59 o 7 5 1 7173.53 7179.97 349.32 o 11 5 1 2689.35 3109.21 310.36 o 13 5 1 334.76 196.50 46.89 o -10 6 1 1634.10 2459.35 290.16 o -8 6 1 58.57 343.90 101.55 o -6 6 1 6714.29 7346.88 367.37 o -4 6 1 878.46 337.12 80.30 o -2 6 1 9236.24 8694.83 368.60 o 0 6 1 7059.14 6976.30 343.61 o 2 6 1 1240.11 973.28 124.51 o 4 6 1 17265.23 19975.30 623.60 o 6 6 1 470.09 348.75 79.38 o 8 6 1 13211.77 13651.30 546.52 o 10 6 1 959.89 761.48 149.31 o 12 6 1 1891.82 1563.17 291.35 o -7 7 1 1928.15 2339.87 295.69 o -5 7 1 385.36 425.83 119.04 o -3 7 1 1229.86 1846.53 207.88 o -1 7 1 1493.53 1126.54 148.42 o 3 7 1 1708.90 1260.71 148.71 o 7 7 1 881.79 1091.92 190.77 o 11 7 1 334.07 626.74 190.35 o -10 8 1 532.32 689.12 207.19 o -6 8 1 754.34 903.71 209.56 o -4 8 1 1249.23 1076.87 200.92 o -2 8 1 710.82 477.61 119.85 o 0 8 1 3757.65 3859.66 351.25 o 2 8 1 175.96 231.34 76.82 o 4 8 1 2676.70 2713.56 330.90 o 8 8 1 717.73 512.83 169.78 o 10 8 1 573.28 532.75 161.55 o -3 9 1 474.60 354.63 111.67 o 1 9 1 1086.64 1017.87 238.19 o -14 0 2 2365.22 2205.22 385.09 o -12 0 2 390.63 690.98 178.28 o -10 0 2 6891.25 7340.62 409.61 o -8 0 2 14085.89 15157.00 511.25 o -6 0 2 6989.41 7865.05 275.34 o -4 0 2 1163.44 1102.84 120.97 o 2 0 2 31614.58 28960.59 709.70 o 4 0 2 35406.64 36136.77 676.37 o 6 0 2 232.73 265.26 62.78 o 8 0 2 1176.97 2253.14 204.61 o 10 0 2 1329.78 1829.15 211.33 o -17 1 2 2484.28 2879.94 338.73 o -13 1 2 3831.60 3242.39 302.05 o -11 1 2 11505.36 13982.09 471.51 o -9 1 2 10686.55 8289.55 242.81 o -7 1 2 127919.51 130051.26 894.24 o -5 1 2 86009.25 83655.38 706.51 o -3 1 2 99566.23 92526.16 613.50 o 1 1 2 20673.51 14675.50 400.52 o 3 1 2 146087.78 151822.02 895.09 o 5 1 2 62247.02 54681.16 558.53 o 7 1 2 21010.77 20657.97 398.75 o 9 1 2 10451.39 11508.35 335.05 o 11 1 2 340.40 672.82 109.26 o 13 1 2 231.76 203.63 49.14 o -14 2 2 837.37 548.34 88.32 o -12 2 2 1042.50 1529.71 158.50 o -10 2 2 1757.89 1853.49 143.92 o -8 2 2 10412.17 11204.72 318.57 o -6 2 2 3171.54 4210.55 184.93 o -4 2 2 3939.08 2560.59 114.73 o -2 2 2 881.47 568.88 55.14 o 0 2 2 3820.31 4005.94 167.23 o 2 2 2 42611.74 44159.70 566.68 o 4 2 2 22520.57 25116.34 348.42 o 6 2 2 3623.25 3481.92 151.83 o 8 2 2 532.03 935.07 98.96 o 10 2 2 51.92 128.69 37.84 o 12 2 2 1151.91 825.87 136.52 o -17 3 2 1329.13 1690.55 356.74 o -13 3 2 5865.93 5706.87 335.78 o -11 3 2 89.19 127.81 29.20 o -9 3 2 3021.84 2317.93 158.12 o -7 3 2 15555.09 15204.13 354.32 o -5 3 2 1634.54 2291.44 129.39 o -3 3 2 91562.71 86775.79 705.86 o -1 3 2 218.06 249.43 39.55 o 1 3 2 71691.21 64838.23 668.32 o 3 3 2 4362.31 4720.90 179.21 o 5 3 2 11983.93 10252.54 266.54 o 7 3 2 3442.03 3362.80 208.02 o 9 3 2 306.77 252.19 55.58 o 11 3 2 2296.13 1723.65 194.89 o 13 3 2 527.10 436.51 116.70 o 15 3 2 590.08 720.03 225.56 o -14 4 2 453.20 242.53 78.47 o -10 4 2 1155.44 1255.38 138.30 o -6 4 2 168.44 192.91 51.40 o 0 4 2 478.98 874.02 89.59 o 2 4 2 1504.44 1366.15 101.23 o 4 4 2 2549.75 2574.05 169.97 o 6 4 2 1380.01 1296.18 124.73 o 8 4 2 594.61 705.91 105.66 o 10 4 2 761.54 505.78 127.56 o -13 5 2 767.02 377.29 123.30 o -11 5 2 3008.39 3611.15 293.20 o -9 5 2 3205.67 2848.32 231.15 o -7 5 2 1925.77 2368.97 181.01 o -5 5 2 5793.27 6328.46 251.76 o -3 5 2 5056.58 5956.57 241.97 o -1 5 2 11016.51 12237.24 356.02 o 1 5 2 19316.06 23188.74 512.94 o 3 5 2 5813.79 7519.38 328.99 o 5 5 2 8742.23 8826.45 367.75 o 7 5 2 3.66 162.65 42.20 o 9 5 2 1457.40 1344.28 174.56 o 11 5 2 1711.29 1568.45 215.89 o 13 5 2 307.53 414.99 132.71 o -10 6 2 309.66 434.21 96.33 o -6 6 2 1769.09 2081.87 225.74 o -4 6 2 1054.76 1515.87 149.36 o -2 6 2 231.73 148.85 36.49 o 0 6 2 528.70 863.61 119.18 o 4 6 2 391.89 453.69 96.54 o 6 6 2 498.22 788.71 128.44 o 8 6 2 407.77 513.58 132.88 o 10 6 2 700.78 626.91 156.13 o 12 6 2 7.40 258.75 74.60 o -9 7 2 661.27 806.76 166.39 o -5 7 2 1321.47 2364.78 266.96 o -3 7 2 188.17 126.68 33.43 o -1 7 2 847.07 986.62 161.68 o 5 7 2 273.70 460.54 115.24 o 9 7 2 630.62 1184.42 237.51 o -8 8 2 2273.70 2600.63 352.42 o -4 8 2 5091.97 4387.60 412.00 o -2 8 2 2465.67 3094.54 300.43 o 0 8 2 1881.80 1824.27 247.04 o 2 8 2 3959.80 5418.64 421.73 o 6 8 2 2725.01 3557.05 360.47 o 8 8 2 1353.35 1033.43 206.65 o 7 9 2 156.34 203.75 63.54 o -15 1 3 1242.16 1445.24 231.87 o -11 1 3 5474.76 5722.64 294.04 o -9 1 3 4512.44 4081.56 193.07 o -7 1 3 101.05 75.98 19.71 o -5 1 3 192.72 317.52 47.75 o -3 1 3 8237.07 8909.87 217.70 o -1 1 3 18281.51 15587.18 418.85 o 1 1 3 6416.74 4892.88 161.44 o 3 1 3 545.10 491.46 50.61 o 5 1 3 12684.56 12704.31 271.45 o 7 1 3 2945.18 2363.50 128.79 o 9 1 3 854.83 1316.59 118.36 o 13 1 3 103.13 224.51 60.46 o -16 2 3 1723.08 1458.03 231.09 o -12 2 3 3399.44 2935.80 229.18 o -10 2 3 6590.10 6859.73 275.84 o -8 2 3 22.10 68.51 18.48 o -6 2 3 59024.05 54912.44 669.13 o -4 2 3 296.63 222.19 34.82 o -2 2 3 54022.40 52444.63 528.51 o 0 2 3 908.07 1317.20 103.17 o 2 2 3 8080.00 7080.05 189.67 o 4 2 3 41263.04 41280.44 543.45 o 6 2 3 14751.88 13256.66 336.59 o 8 2 3 28420.40 27221.96 544.27 o 10 2 3 1072.63 976.36 152.04 o 14 2 3 964.78 913.63 177.21 o 16 2 3 895.36 769.86 235.54 o -17 3 3 804.10 1406.26 291.74 o -15 3 3 567.01 620.23 133.58 o -13 3 3 5294.16 6122.28 340.72 o -11 3 3 13407.83 13084.78 427.72 o -9 3 3 29150.70 28916.92 610.66 o -7 3 3 17332.71 17051.56 409.81 o -5 3 3 7209.33 7331.57 230.57 o -3 3 3 32678.49 30020.54 413.67 o -1 3 3 29246.47 28544.90 383.23 o 1 3 3 109966.64 107451.62 796.64 o 3 3 3 17847.54 16687.54 317.87 o 5 3 3 35383.95 34816.34 500.51 o 7 3 3 3484.55 4127.02 237.23 o 11 3 3 4117.21 5039.27 360.42 o 15 3 3 1109.59 1216.64 240.32 o -16 4 3 1083.84 832.00 207.55 o -14 4 3 1174.51 1008.43 166.45 o -12 4 3 2254.58 2128.26 210.90 o -10 4 3 363.19 338.48 67.43 o -8 4 3 958.96 580.56 84.89 o -6 4 3 5808.10 5746.59 249.28 o -4 4 3 5979.22 5385.18 201.47 o -2 4 3 20637.76 20352.78 404.88 o 2 4 3 564.44 276.69 36.67 o 4 4 3 2034.21 2690.87 152.37 o 6 4 3 1190.24 822.16 93.97 o 8 4 3 6284.08 6971.30 366.41 o 12 4 3 809.68 898.57 180.27 o 14 4 3 387.40 448.78 140.59 o -15 5 3 378.03 617.94 180.86 o -13 5 3 5810.32 6000.07 434.52 o -11 5 3 1541.49 1025.11 157.36 o -9 5 3 16293.81 15929.96 550.87 o -7 5 3 23760.48 23427.38 571.39 o -5 5 3 10544.97 11958.95 371.13 o -3 5 3 75645.69 71816.28 843.57 o -1 5 3 532.35 218.12 48.37 o 1 5 3 86799.29 84762.97 1084.26 o 3 5 3 10014.46 8227.21 353.65 o 5 5 3 16564.50 14735.51 482.89 o 7 5 3 17040.74 19350.88 549.32 o 11 5 3 10744.94 13423.21 753.09 o -14 6 3 2582.34 2978.34 457.36 o -12 6 3 825.60 883.17 168.84 o -10 6 3 3654.48 4107.31 347.37 o -8 6 3 839.61 473.44 95.12 o -6 6 3 4451.35 2965.36 247.15 o -4 6 3 10647.23 11203.60 389.27 o -2 6 3 6072.70 5150.83 256.77 o 0 6 3 8398.79 10408.66 372.93 o 2 6 3 797.74 823.72 127.36 o 4 6 3 3303.41 3801.23 281.44 o 8 6 3 1468.30 1204.27 191.67 o 10 6 3 924.85 788.30 182.64 o -13 7 3 905.24 1075.73 249.96 o -9 7 3 2452.16 2151.19 271.16 o -7 7 3 3323.25 3617.61 336.58 o -5 7 3 3137.61 4271.59 352.94 o -3 7 3 8985.94 8348.11 406.98 o -1 7 3 306.83 743.07 145.65 o 1 7 3 10947.16 9576.05 479.63 o 3 7 3 978.72 818.09 142.18 o 5 7 3 4936.87 4624.34 342.39 o 7 7 3 2799.29 3526.11 332.72 o 9 7 3 628.81 929.43 225.68 o 11 7 3 1797.88 2578.02 407.72 o -10 8 3 2101.55 2362.30 401.38 o -6 8 3 2809.37 2422.75 317.40 o -4 8 3 569.04 313.34 82.28 o -2 8 3 1330.59 926.40 152.20 o 0 8 3 2915.54 3058.36 317.82 o 4 8 3 3368.94 3489.09 348.91 o 8 8 3 1135.02 1100.79 304.91 o -7 9 3 1112.62 884.52 198.69 o -5 9 3 221.37 309.04 80.85 o -3 9 3 1226.00 1198.87 231.00 o -1 9 3 103.77 178.41 56.37 o 1 9 3 983.52 901.93 203.83 o 3 9 3 735.20 803.21 206.49 o -16 0 4 2921.95 2867.28 461.36 o -12 0 4 3014.48 4129.59 545.55 o -10 0 4 42552.23 41528.49 1071.62 o -8 0 4 11337.10 14030.69 457.57 o -6 0 4 109966.39 118899.86 1002.85 o -4 0 4 34676.57 43961.79 757.03 o 0 0 4 93787.09 79552.89 1047.94 o 2 0 4 3481.61 2510.94 189.38 o 4 0 4 219724.27 218260.47 2369.27 o 6 0 4 15968.32 19748.32 581.26 o 8 0 4 19108.40 22034.28 677.44 o 10 0 4 559.57 766.60 184.84 o 14 0 4 7288.04 8878.45 1062.06 o -17 1 4 1076.66 1111.38 198.93 o -15 1 4 786.55 1213.64 246.90 o -13 1 4 15684.18 16704.53 763.88 o -11 1 4 1538.16 1862.64 152.39 o -9 1 4 38858.29 36398.53 576.00 o -7 1 4 22082.18 20062.19 427.42 o -5 1 4 12150.37 11449.47 324.95 o -3 1 4 330554.97 345710.28 1688.74 o -1 1 4 17264.93 19495.76 364.98 o 1 1 4 341406.94 364075.16 1476.67 o 3 1 4 59.33 68.94 20.34 o 5 1 4 60104.69 62392.71 630.67 o 7 1 4 42087.03 38558.23 545.44 o 9 1 4 20943.35 23237.96 543.08 o 11 1 4 16137.27 15896.88 552.38 o 13 1 4 2577.12 3821.92 361.60 o 15 1 4 2263.74 2393.05 358.86 o -18 2 4 224.33 256.08 57.53 o -16 2 4 1255.00 1534.29 236.75 o -10 2 4 4379.16 4364.79 220.50 o -8 2 4 4900.38 3691.47 192.42 o -6 2 4 18857.61 20528.70 409.39 o -4 2 4 71.07 122.87 19.30 o -2 2 4 148.49 242.66 30.15 o 0 2 4 3573.79 2681.63 125.82 o 2 2 4 2171.53 1508.06 94.50 o 4 2 4 17458.38 18144.65 348.92 o 6 2 4 1944.15 2754.54 164.12 o 8 2 4 2864.76 3024.80 190.94 o 12 2 4 1377.76 1055.53 180.82 o 14 2 4 1256.20 1535.63 235.87 o -15 3 4 927.80 960.35 174.18 o -13 3 4 10021.42 10120.46 457.12 o -11 3 4 21.27 2447.68 278.71 o -9 3 4 37937.20 37847.29 673.56 o -7 3 4 20878.41 19067.34 432.36 o -5 3 4 32042.80 33711.27 542.03 o -3 3 4 181975.66 188644.48 1079.21 o -1 3 4 7110.71 9982.97 266.49 o 1 3 4 199561.45 209286.22 1188.42 o 3 3 4 6663.11 5711.92 184.67 o 5 3 4 39806.55 39563.43 603.42 o 7 3 4 36114.52 35426.61 651.59 o 9 3 4 3992.52 4146.95 307.72 o 11 3 4 14742.26 15008.42 693.34 o 15 3 4 1681.53 1681.71 293.36 o -14 4 4 432.15 357.36 93.68 o -12 4 4 24.17 170.65 56.62 o -10 4 4 487.59 460.80 78.08 o -8 4 4 9136.34 9964.25 354.33 o -6 4 4 272.02 505.06 72.82 o -4 4 4 8432.14 9141.00 245.50 o -2 4 4 5715.43 6241.20 221.77 o 0 4 4 805.80 1037.23 84.00 o 2 4 4 1638.06 1874.76 125.98 o 4 4 4 1504.96 1824.98 120.26 o 8 4 4 740.20 948.28 140.86 o 12 4 4 2665.99 2692.80 331.01 o -13 5 4 331.79 354.40 89.38 o -11 5 4 2209.56 2280.91 229.45 o -9 5 4 2005.75 2413.90 244.92 o -7 5 4 5159.85 4648.90 292.15 o -5 5 4 609.54 978.86 118.61 o -3 5 4 6027.00 6280.05 233.19 o -1 5 4 2819.47 2744.53 171.59 o 1 5 4 6374.15 8052.50 343.38 o 3 5 4 5543.16 6074.97 295.47 o 5 5 4 1461.55 2328.04 190.03 o 7 5 4 1944.61 1356.12 184.89 o 11 5 4 323.20 408.50 122.50 o -14 6 4 470.41 251.99 79.67 o -12 6 4 97.77 223.06 69.18 o -10 6 4 469.89 730.13 145.13 o -6 6 4 352.25 515.36 107.82 o -4 6 4 1309.41 1452.85 147.29 o -2 6 4 617.99 594.34 97.43 o 0 6 4 1661.29 1371.69 138.34 o 4 6 4 1088.05 971.80 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