#------------------------------------------------------------------------------ #$Date: 2021-01-02 00:45:45 +0200 (Sat, 02 Jan 2021) $ #$Revision: 260345 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/01/3500115.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500115 _cell_angle_alpha 90.000 _cell_angle_beta 97.378 _cell_angle_gamma 90.000 _cell_length_a 8.0040 _cell_length_b 7.2910 _cell_length_c 16.8810 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.8424 _cod_data_source_file 2c3pd.fcf _cod_data_source_block 2c3pd _shelx_title ' 2c3pd_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 307.74 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 23202.24 22767.42 324.00 o 6 0 0 7422.22 7695.93 163.86 o 8 0 0 2395.92 2439.08 76.40 o 1 1 0 27857.83 29225.56 309.42 o 2 1 0 4362.65 4870.93 98.31 o 3 1 0 21010.95 20990.81 283.99 o 4 1 0 4016.19 3989.91 83.74 o 5 1 0 14883.90 14896.77 269.41 o 6 1 0 1819.07 1900.36 58.21 o 7 1 0 5401.17 5453.38 120.13 o 8 1 0 560.07 600.65 43.73 o 9 1 0 4552.19 4550.55 112.89 o 0 2 0 64454.32 63292.91 637.04 o 1 2 0 2917.78 2839.58 65.54 o 2 2 0 94704.59 95256.02 950.18 o 3 2 0 2.66 7.24 32.77 o 4 2 0 8815.66 8915.43 182.05 o 5 2 0 214.23 236.64 29.15 o 6 2 0 4134.39 4106.42 90.98 o 7 2 0 19.15 21.82 61.92 o 8 2 0 7970.89 7794.25 167.48 o 9 2 0 139.16 134.71 36.39 o 1 3 0 18581.54 18486.18 254.84 o 2 3 0 383.15 374.97 25.44 o 3 3 0 25308.41 25435.80 349.53 o 4 3 0 2784.71 2770.42 61.92 o 5 3 0 4046.76 4193.78 90.98 o 6 3 0 1428.83 1346.96 50.97 o 7 3 0 8071.87 8147.30 174.72 o 8 3 0 103.94 163.86 36.39 o 0 4 0 58752.24 56274.12 637.04 o 1 4 0 1151.23 1113.94 36.39 o 2 4 0 13889.99 14165.03 240.26 o 3 4 0 2606.74 2468.23 58.21 o 4 4 0 10542.52 10677.46 229.30 o 5 4 0 29.86 -58.21 58.21 o 6 4 0 5420.65 5260.47 116.51 o 7 4 0 128.11 145.66 36.39 o 8 4 0 1880.96 1867.59 76.40 o 1 5 0 13617.48 13458.74 251.22 o 2 5 0 1037.00 931.98 40.01 o 3 5 0 3689.19 3837.01 83.74 o 4 5 0 126.27 156.52 32.77 o 5 5 0 10645.17 10895.90 229.30 o 6 5 0 112.75 90.98 40.01 o 7 5 0 1126.07 1124.90 61.92 o 0 6 0 8938.10 8413.09 189.29 o 1 6 0 2503.94 2497.39 65.54 o 2 6 0 10431.74 10167.79 211.11 o 3 6 0 45.88 29.15 29.15 o 4 6 0 4609.73 4645.24 98.31 o 5 6 0 167.87 174.72 32.77 o 6 6 0 2215.84 2333.53 80.12 o 1 7 0 3283.04 3312.76 83.74 o 2 7 0 72.35 47.35 50.97 o 3 7 0 7352.17 7211.70 152.90 o 4 7 0 137.30 127.37 36.39 o 5 7 0 609.44 626.18 50.97 o 0 8 0 3058.95 2792.23 87.36 o 1 8 0 461.42 385.92 43.73 o 2 8 0 3443.13 3178.15 90.98 o 3 8 0 658.76 709.92 50.97 o -9 0 1 178.24 178.34 40.01 o -7 0 1 528.13 531.49 40.01 o -5 0 1 499.23 553.30 32.77 o -3 0 1 56.32 54.59 18.20 o -1 0 1 8.90 -21.82 25.44 o 1 0 1 12.57 25.44 25.44 o 3 0 1 10203.80 9949.34 171.10 o 5 0 1 4696.05 4812.72 105.55 o 7 0 1 385.74 320.38 36.39 o 9 0 1 177.16 218.44 40.01 o -9 1 1 29.14 87.36 72.78 o -8 1 1 20.98 25.44 65.54 o -7 1 1 6.11 0.00 58.21 o -6 1 1 296.99 294.85 32.77 o -5 1 1 3.86 29.15 21.82 o -4 1 1 12.44 32.77 36.39 o -3 1 1 37.19 25.44 32.77 o -2 1 1 790.32 830.05 21.82 o -1 1 1 46.81 10.96 10.96 o 0 1 1 1.57 -14.58 14.58 o 1 1 1 27.54 29.15 14.58 o 2 1 1 3669.19 3968.10 80.12 o 3 1 1 726.84 757.17 29.15 o 4 1 1 2705.67 2697.54 58.21 o 5 1 1 355.10 400.50 29.15 o 6 1 1 114.64 50.97 50.97 o 7 1 1 99.38 47.35 58.21 o 8 1 1 1.04 -36.39 61.92 o 9 1 1 33.47 98.31 80.12 o -9 2 1 8.70 -76.40 76.40 o -8 2 1 52.16 47.35 61.92 o -7 2 1 576.03 535.11 40.01 o -6 2 1 0.18 7.24 29.15 o -5 2 1 352.52 389.54 29.15 o -4 2 1 60.33 58.21 25.44 o -3 2 1 10.53 -14.58 36.39 o -1 2 1 633.40 684.39 21.82 o 0 2 1 430.64 429.55 14.58 o 1 2 1 1738.01 1787.47 40.01 o 2 2 1 1069.71 1587.22 32.77 o 3 2 1 3724.31 3771.47 87.36 o 4 2 1 18.74 10.96 40.01 o 5 2 1 3344.30 3411.08 72.78 o 6 2 1 27.99 -36.39 61.92 o 7 2 1 1017.85 993.81 54.59 o 8 2 1 2.09 58.21 58.21 o 9 2 1 76.77 163.86 36.39 o -7 3 1 44.14 40.01 54.59 o -6 3 1 210.56 141.95 32.77 o -5 3 1 11.13 -14.58 43.73 o -4 3 1 17.30 -14.58 43.73 o -3 3 1 1.12 47.35 18.20 o -2 3 1 273.82 287.61 21.82 o -1 3 1 315.59 305.80 21.82 o 0 3 1 30.18 25.44 18.20 o 1 3 1 998.35 1052.11 32.77 o 2 3 1 1486.45 1488.91 36.39 o 3 3 1 12.19 14.58 36.39 o 4 3 1 583.96 629.80 36.39 o 5 3 1 150.98 145.66 32.77 o 6 3 1 477.80 487.85 40.01 o 7 3 1 277.13 305.80 40.01 o 8 3 1 45.36 32.77 58.21 o -8 4 1 158.45 76.40 72.78 o -7 4 1 121.49 127.37 36.39 o -5 4 1 172.12 160.14 29.15 o -4 4 1 119.97 116.51 29.15 o -2 4 1 1.06 171.10 25.44 o -1 4 1 2.24 -3.62 32.77 o 0 4 1 1402.65 1325.14 25.44 o 1 4 1 79.76 83.74 21.82 o 2 4 1 350.90 367.72 25.44 o 3 4 1 2065.17 2049.54 50.97 o 4 4 1 89.25 54.59 47.35 o 5 4 1 1509.07 1561.78 54.59 o 6 4 1 57.85 87.36 32.77 o 7 4 1 78.91 58.21 36.39 o 8 4 1 70.10 36.39 76.40 o -7 5 1 24.10 -72.78 72.78 o -6 5 1 3.08 69.16 32.77 o -5 5 1 0.76 25.44 29.15 o -4 5 1 6.73 -18.20 47.35 o -3 5 1 0.74 29.15 50.97 o -2 5 1 0.26 40.01 21.82 o -1 5 1 275.19 342.19 29.15 o 0 5 1 3.41 -18.20 29.15 o 1 5 1 366.54 429.55 32.77 o 2 5 1 140.51 131.09 29.15 o 3 5 1 493.29 535.11 36.39 o 4 5 1 667.17 662.57 40.01 o 5 5 1 57.81 83.74 32.77 o 6 5 1 19.27 69.16 58.21 o 7 5 1 22.61 7.24 54.59 o -6 6 1 2.34 -7.24 69.16 o -3 6 1 1.57 47.35 47.35 o -2 6 1 24.66 225.68 32.77 o -1 6 1 11.23 54.59 43.73 o 0 6 1 278.90 243.88 21.82 o 1 6 1 102.52 120.13 29.15 o 2 6 1 924.91 928.27 43.73 o 3 6 1 439.91 473.28 36.39 o 5 6 1 197.70 141.95 36.39 o 6 6 1 74.00 149.28 36.39 o -5 7 1 1.30 -43.73 61.92 o -4 7 1 0.59 21.82 50.97 o -3 7 1 3.83 58.21 32.77 o -2 7 1 0.04 3.62 54.59 o -1 7 1 49.14 87.36 32.77 o 0 7 1 10.28 18.20 36.39 o 1 7 1 417.05 465.94 40.01 o 2 7 1 85.74 50.97 32.77 o 3 7 1 76.70 -83.74 83.74 o 4 7 1 17.09 -21.82 61.92 o 5 7 1 0.07 -58.21 65.54 o -3 8 1 2.41 50.97 58.21 o -2 8 1 0.49 36.39 65.54 o -1 8 1 3.46 -54.59 65.54 o 0 8 1 331.77 349.53 29.15 o 1 8 1 39.23 61.92 69.16 o 2 8 1 66.08 116.51 36.39 o 3 8 1 12.82 43.73 36.39 o -8 0 2 106.58 116.51 32.77 o -6 0 2 7256.26 7295.44 152.90 o -4 0 2 37237.97 36120.50 451.46 o -2 0 2 14326.72 13262.20 182.05 o 2 0 2 508.28 666.19 25.44 o 4 0 2 14910.83 14427.11 240.26 o 6 0 2 15254.04 15424.54 298.56 o 8 0 2 4975.55 5103.95 116.51 o -9 1 2 1392.67 1529.01 65.54 o -8 1 2 525.96 589.79 43.73 o -7 1 2 1373.37 1266.84 58.21 o -6 1 2 3439.53 3371.07 72.78 o -5 1 2 8196.93 8038.12 163.86 o -4 1 2 2275.95 2508.25 54.59 o -3 1 2 12907.05 13021.85 203.87 o -2 1 2 3643.57 3673.25 72.78 o 0 1 2 8.26 -10.96 18.20 o 2 1 2 2784.27 2697.54 58.21 o 3 1 2 10766.55 10397.09 182.05 o 4 1 2 4011.38 4222.93 90.98 o 5 1 2 11923.17 12093.58 243.88 o 6 1 2 1097.34 1030.20 47.35 o 7 1 2 6922.31 7022.40 156.52 o 8 1 2 358.28 313.04 40.01 o 9 1 2 4767.95 4969.24 123.75 o -9 2 2 38.24 98.31 36.39 o -8 2 2 3162.04 3210.83 94.69 o -7 2 2 119.76 131.09 29.15 o -6 2 2 3796.97 3873.40 83.74 o -5 2 2 85.24 152.90 25.44 o -4 2 2 13399.61 13324.03 233.02 o -3 2 2 706.25 677.15 25.44 o -2 2 2 61158.58 61053.97 640.76 o -1 2 2 1014.71 1088.50 25.44 o 0 2 2 260.19 196.63 14.58 o 1 2 2 1118.93 1226.83 29.15 o 2 2 2 17827.94 18143.99 247.60 o 3 2 2 1108.76 1044.78 36.39 o 4 2 2 5802.72 5766.52 134.71 o 5 2 2 247.57 207.49 29.15 o 6 2 2 8825.41 8897.23 200.25 o 7 2 2 17.03 -21.82 61.92 o 8 2 2 9942.53 9865.60 203.87 o -8 3 2 386.79 320.38 40.01 o -7 3 2 4379.63 4313.91 98.31 o -6 3 2 168.73 109.17 36.39 o -5 3 2 1849.57 1863.87 54.59 o -4 3 2 5243.81 5009.25 116.51 o -3 3 2 18389.01 18293.27 280.27 o -2 3 2 600.10 724.49 29.15 o -1 3 2 15306.56 14994.99 222.06 o 0 3 2 116.91 131.09 14.58 o 1 3 2 12554.88 11831.50 189.29 o 2 3 2 1411.43 1514.44 40.01 o 3 3 2 15087.67 15511.99 254.84 o 4 3 2 386.73 404.12 32.77 o 5 3 2 4031.32 4022.68 87.36 o 6 3 2 1722.54 1674.58 61.92 o 7 3 2 8832.12 8646.11 182.05 o 8 3 2 51.91 80.12 65.54 o -8 4 2 334.70 273.03 43.73 o -7 4 2 0.72 21.82 32.77 o -6 4 2 4385.38 4281.14 94.69 o -5 4 2 11.50 -21.82 54.59 o -4 4 2 12287.14 12646.88 251.22 o -3 4 2 1031.64 1059.35 40.01 o -2 4 2 7930.41 8070.90 171.10 o -1 4 2 2866.44 2803.19 61.92 o 0 4 2 18661.43 18737.40 203.87 o 1 4 2 1910.51 1860.25 47.35 o 2 4 2 1898.30 1900.36 47.35 o 3 4 2 34.11 -40.01 47.35 o 4 4 2 7289.41 7095.28 149.28 o 5 4 2 743.50 720.78 43.73 o 6 4 2 7512.71 7113.48 156.52 o 7 4 2 418.47 425.93 43.73 o 8 4 2 2844.78 2668.48 87.36 o -7 5 2 335.79 334.95 43.73 o -6 5 2 1352.17 1281.42 58.21 o -5 5 2 8438.93 8267.43 182.05 o -4 5 2 14.19 -50.97 54.59 o -3 5 2 2304.18 2246.17 58.21 o -2 5 2 463.72 491.47 32.77 o -1 5 2 10147.32 10116.82 211.11 o 0 5 2 47.77 76.40 25.44 o 1 5 2 10409.48 10266.10 218.44 o 2 5 2 71.70 83.74 25.44 o 3 5 2 2238.05 2264.37 61.92 o 4 5 2 1516.62 1419.74 54.59 o 5 5 2 9479.89 9148.44 192.91 o 6 5 2 10.99 0.00 58.21 o 7 5 2 1848.76 1761.94 72.78 o -6 6 2 1504.03 1547.21 65.54 o -5 6 2 244.22 229.30 36.39 o -4 6 2 4371.77 4350.30 94.69 o -3 6 2 471.84 444.13 40.01 o -2 6 2 7711.02 7947.15 163.86 o -1 6 2 1188.04 1150.43 47.35 o 0 6 2 3349.29 3545.78 54.59 o 1 6 2 1312.26 1179.48 47.35 o 2 6 2 4973.35 4903.70 109.17 o 3 6 2 1228.89 1285.04 54.59 o 4 6 2 3388.24 3403.84 83.74 o 5 6 2 324.36 349.53 40.01 o 6 6 2 2599.09 2653.91 83.74 o -5 7 2 324.56 338.57 43.73 o -4 7 2 462.97 593.41 47.35 o -3 7 2 5809.85 5755.56 127.37 o -2 7 2 0.30 -25.44 58.21 o -1 7 2 2427.51 2402.69 72.78 o 0 7 2 13.35 50.97 40.01 o 1 7 2 2345.22 2318.95 69.16 o 2 7 2 70.80 65.54 32.77 o 3 7 2 6112.64 6050.41 131.09 o 4 7 2 149.59 101.93 36.39 o 5 7 2 834.63 873.68 54.59 o -3 8 2 381.33 407.74 47.35 o -2 8 2 2842.36 2832.24 83.74 o -1 8 2 772.49 771.75 50.97 o 0 8 2 2297.46 2544.64 58.21 o 1 8 2 620.61 648.00 47.35 o 2 8 2 2577.02 2752.22 83.74 o 3 8 2 21.34 -40.01 65.54 o -9 0 3 67.58 76.40 36.39 o -7 0 3 673.67 589.79 43.73 o -5 0 3 4584.99 4561.50 101.93 o -3 0 3 13789.91 13964.79 211.11 o -1 0 3 3.80 -29.15 29.15 o 1 0 3 98.00 127.37 14.58 o 3 0 3 1486.95 1488.91 36.39 o 5 0 3 1425.71 1445.27 50.97 o 7 0 3 2817.36 2857.78 80.12 o 9 0 3 21.80 50.97 40.01 o -9 1 3 5.11 -61.92 65.54 o -8 1 3 12.64 29.15 29.15 o -7 1 3 21.81 43.73 29.15 o -6 1 3 671.53 640.76 40.01 o -5 1 3 304.65 294.85 29.15 o -4 1 3 2828.46 2865.02 65.54 o -2 1 3 640.13 738.97 21.82 o -1 1 3 4.51 7.24 25.44 o 0 1 3 18.89 3.62 21.82 o 1 1 3 23.96 -18.20 32.77 o 2 1 3 799.40 797.28 29.15 o 3 1 3 1323.29 1281.42 36.39 o 4 1 3 510.49 513.29 29.15 o 5 1 3 1066.57 1077.55 47.35 o 6 1 3 595.82 615.22 40.01 o 7 1 3 527.30 553.30 47.35 o 8 1 3 13.35 -7.24 50.97 o 9 1 3 6.28 7.24 76.40 o -8 2 3 25.24 36.39 32.77 o -7 2 3 804.06 804.52 47.35 o -6 2 3 66.03 54.59 50.97 o -5 2 3 3662.89 3523.97 76.40 o -4 2 3 49.94 -21.82 40.01 o -3 2 3 3662.27 3556.74 76.40 o -2 2 3 1657.59 1678.29 36.39 o -1 2 3 5047.45 5031.07 101.93 o 0 2 3 19.10 21.82 14.58 o 1 2 3 3639.78 3629.52 80.12 o 2 2 3 3.50 21.82 36.39 o 3 2 3 238.43 207.49 25.44 o 4 2 3 243.88 273.03 29.15 o 5 2 3 1057.53 1113.94 47.35 o 6 2 3 2.00 54.59 54.59 o 7 2 3 419.10 498.72 40.01 o 8 2 3 135.85 182.05 40.01 o -8 3 3 3.85 -65.54 65.54 o -7 3 3 126.63 131.09 36.39 o -6 3 3 721.59 735.35 43.73 o -5 3 3 43.93 43.73 50.97 o -4 3 3 612.33 669.81 32.77 o -3 3 3 25.04 -3.62 36.39 o -2 3 3 1066.73 1099.46 36.39 o -1 3 3 578.46 731.73 25.44 o 0 3 3 1.37 29.15 21.82 o 1 3 3 793.90 797.28 29.15 o 2 3 3 2.08 47.35 18.20 o 3 3 3 523.94 680.77 29.15 o 4 3 3 1239.95 1263.22 47.35 o 5 3 3 411.09 440.51 36.39 o 6 3 3 1.64 -25.44 61.92 o 7 3 3 40.72 54.59 69.16 o 8 3 3 95.52 -29.15 83.74 o -8 4 3 137.89 163.86 40.01 o -7 4 3 244.10 203.87 40.01 o -6 4 3 57.91 80.12 36.39 o -5 4 3 1223.00 1175.86 50.97 o -4 4 3 187.32 196.63 25.44 o -3 4 3 2705.83 2733.93 61.92 o -2 4 3 268.10 276.65 25.44 o -1 4 3 6.22 -36.39 40.01 o 0 4 3 1584.03 1521.68 29.15 o 1 4 3 128.89 203.87 21.82 o 2 4 3 860.91 921.03 36.39 o 3 4 3 46.12 0.00 43.73 o 4 4 3 1.34 7.24 47.35 o 5 4 3 297.66 262.08 36.39 o 6 4 3 31.49 65.54 32.77 o 7 4 3 890.66 910.07 54.59 o 8 4 3 2.80 -7.24 69.16 o -7 5 3 19.79 -40.01 65.54 o -6 5 3 27.70 69.16 29.15 o -5 5 3 77.55 83.74 32.77 o -4 5 3 797.44 881.02 43.73 o -3 5 3 207.89 149.28 29.15 o -2 5 3 10.73 -36.39 47.35 o -1 5 3 379.65 411.36 29.15 o 0 5 3 13.33 10.96 25.44 o 1 5 3 31.38 65.54 25.44 o 2 5 3 302.57 305.80 32.77 o 3 5 3 107.38 123.75 29.15 o 4 5 3 78.23 101.93 32.77 o 5 5 3 170.58 247.60 32.77 o 6 5 3 578.97 564.26 47.35 o 7 5 3 154.62 54.59 69.16 o -6 6 3 89.43 131.09 32.77 o -5 6 3 372.41 385.92 40.01 o -3 6 3 244.30 298.56 36.39 o -2 6 3 1188.39 1292.37 50.97 o -1 6 3 264.53 265.79 32.77 o 0 6 3 32.48 0.00 25.44 o 1 6 3 8.76 0.00 47.35 o 2 6 3 84.33 149.28 32.77 o 3 6 3 8.66 -58.21 58.21 o 4 6 3 213.16 214.82 36.39 o 5 6 3 199.24 196.63 36.39 o 6 6 3 0.70 -18.20 72.78 o -5 7 3 5.27 50.97 32.77 o -4 7 3 4.83 0.00 58.21 o -3 7 3 63.52 40.01 61.92 o -2 7 3 137.46 123.75 32.77 o -1 7 3 169.18 200.25 32.77 o 0 7 3 14.78 -40.01 40.01 o 1 7 3 178.53 189.29 32.77 o 2 7 3 40.89 14.58 58.21 o 3 7 3 25.75 21.82 32.77 o 4 7 3 349.70 378.59 40.01 o 5 7 3 0.76 -76.40 76.40 o -3 8 3 56.30 -18.20 69.16 o -2 8 3 14.70 58.21 36.39 o -1 8 3 36.67 76.40 32.77 o 0 8 3 355.61 440.51 29.15 o 1 8 3 0.65 7.24 32.77 o 2 8 3 194.54 214.82 43.73 o 3 8 3 52.50 80.12 65.54 o -8 0 4 1239.21 1270.56 58.21 o -6 0 4 9749.99 9749.09 200.25 o -4 0 4 13745.17 13331.37 229.30 o -2 0 4 1957.72 2158.81 47.35 o 0 0 4 13115.42 13400.53 123.75 o 2 0 4 598.52 542.44 21.82 o 4 0 4 12048.56 11613.06 222.06 o 6 0 4 5755.92 5890.27 123.75 o 8 0 4 676.21 622.56 54.59 o -9 1 4 2964.84 2843.20 87.36 o -8 1 4 456.47 458.70 43.73 o -7 1 4 4872.76 4859.97 105.55 o -6 1 4 1727.12 1645.52 58.21 o -5 1 4 14248.52 14580.01 262.08 o -4 1 4 5059.76 4688.88 98.31 o -3 1 4 11747.95 11937.06 196.63 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