#------------------------------------------------------------------------------ #$Date: 2025-06-02 18:27:15 +0300 (Mon, 02 Jun 2025) $ #$Revision: 299903 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/01/3500142.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_3500142 _cell_angle_alpha 90.000 _cell_angle_beta 108.015 _cell_angle_gamma 90.000 _cell_length_a 14.6427 _cell_length_b 4.5086 _cell_length_c 18.7214 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7699 _cod_data_source_file mix9.fcf _cod_data_source_block mix9 _shelx_title ' mix9_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.54 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 0.43 0.94 0.61 o 2 0 0 183.14 197.43 5.62 o 3 0 0 11452.18 10975.00 376.88 o 4 0 0 177.26 192.72 5.37 o 5 0 0 830.06 865.41 20.32 o 6 0 0 47453.15 41604.17 1589.12 o 7 0 0 3157.74 3152.96 80.05 o 8 0 0 2245.53 2244.19 48.39 o 9 0 0 430.01 401.11 20.69 o 10 0 0 5.19 10.68 2.17 o 11 0 0 166.18 184.30 6.44 o 12 0 0 16272.34 16547.73 341.86 o 13 0 0 60.80 61.22 4.99 o 14 0 0 68.45 84.90 6.41 o 15 0 0 157.79 165.08 12.31 o 16 0 0 16.69 19.55 3.20 o 17 0 0 620.61 657.70 18.37 o 18 0 0 1167.39 1121.13 29.75 o 1 1 0 1195.67 1134.85 21.36 o 2 1 0 182.55 174.55 5.65 o 3 1 0 435.51 437.63 9.61 o 4 1 0 25.69 40.56 3.19 o 5 1 0 822.25 814.98 15.21 o 6 1 0 335.76 358.22 7.28 o 7 1 0 377.36 371.80 5.87 o 8 1 0 485.39 470.07 6.38 o 9 1 0 29.94 35.88 1.95 o 10 1 0 826.50 805.53 11.58 o 11 1 0 14.74 14.71 1.81 o 12 1 0 720.22 747.70 12.92 o 13 1 0 97.98 93.68 4.17 o 14 1 0 285.78 279.71 6.99 o 15 1 0 272.67 308.92 7.63 o 16 1 0 128.14 114.44 5.55 o 17 1 0 111.61 115.76 6.10 o 0 2 0 12611.49 11732.12 294.26 o 1 2 0 217.12 191.25 13.62 o 2 2 0 485.94 540.66 10.16 o 3 2 0 10347.22 10810.64 226.37 o 4 2 0 1324.09 1428.61 21.64 o 5 2 0 18.31 13.65 1.50 o 6 2 0 11209.60 11021.40 119.35 o 7 2 0 289.26 275.78 4.64 o 8 2 0 1217.51 1169.94 13.65 o 9 2 0 695.05 703.11 9.80 o 10 2 0 57.93 52.73 2.48 o 11 2 0 472.14 458.79 7.79 o 12 2 0 1431.33 1441.55 22.14 o 13 2 0 434.51 395.16 11.74 o 14 2 0 18.26 11.93 2.88 o 15 2 0 130.21 127.07 6.53 o 16 2 0 406.53 442.06 11.18 o 17 2 0 28.36 30.88 5.51 o 1 3 0 1232.23 1152.96 13.94 o 2 3 0 1151.95 1158.18 14.70 o 3 3 0 127.42 130.90 4.17 o 4 3 0 1858.32 1755.32 20.61 o 5 3 0 238.04 254.80 15.05 o 6 3 0 5.28 -0.49 1.84 o 7 3 0 215.04 202.04 6.06 o 8 3 0 115.74 117.25 4.35 o 9 3 0 470.51 487.20 9.39 o 10 3 0 355.71 352.95 7.84 o 11 3 0 870.17 868.11 14.58 o 12 3 0 24.54 18.39 3.56 o 13 3 0 91.77 77.73 8.14 o 14 3 0 459.24 454.53 12.44 o 15 3 0 1105.56 1176.86 37.22 o 0 4 0 68.67 59.75 4.59 o 1 4 0 3089.75 3087.70 31.04 o 2 4 0 6.85 5.66 2.27 o 3 4 0 1292.15 1342.44 16.30 o 4 4 0 367.47 347.10 7.38 o 5 4 0 1432.68 1443.53 28.16 o 6 4 0 44.32 39.08 3.85 o 7 4 0 1044.43 1071.28 17.83 o 8 4 0 710.10 699.51 13.32 o 9 4 0 630.22 644.13 12.47 o 10 4 0 103.90 98.55 6.04 o 11 4 0 443.63 405.81 12.74 o 12 4 0 89.12 86.71 10.86 o 13 4 0 281.38 289.18 15.98 o 1 5 0 113.20 107.22 4.64 o 2 5 0 84.19 83.91 4.70 o 3 5 0 2.65 -0.58 2.90 o 4 5 0 24.28 27.26 4.03 o 5 5 0 49.22 50.21 5.96 o 6 5 0 0.92 1.34 4.05 o 7 5 0 426.61 433.92 15.50 o 8 5 0 119.15 103.29 8.13 o 9 5 0 375.88 376.55 13.24 o -18 1 1 10.29 10.70 3.48 o -17 1 1 11.91 14.24 3.03 o -16 1 1 657.57 677.64 12.67 o -15 1 1 245.47 254.14 6.95 o -14 1 1 507.66 530.28 10.64 o -13 1 1 107.51 104.57 4.26 o -12 1 1 793.28 790.54 13.56 o -11 1 1 2.72 2.56 3.48 o -10 1 1 2452.39 2439.82 31.11 o -9 1 1 3159.99 3149.04 34.12 o -8 1 1 7421.34 7407.09 76.67 o -7 1 1 78.20 76.60 2.27 o -6 1 1 731.05 706.35 10.38 o -5 1 1 1132.38 1139.02 16.77 o -4 1 1 1929.70 2035.34 30.77 o -3 1 1 25235.71 25148.44 875.78 o -2 1 1 5077.13 5018.67 81.71 o -1 1 1 78.24 84.51 3.17 o 0 1 1 5276.40 5446.35 111.26 o 1 1 1 67.79 60.64 2.40 o 2 1 1 8250.38 8232.79 145.56 o 3 1 1 37833.77 39196.71 1378.13 o 4 1 1 5339.89 5150.52 84.67 o 5 1 1 51.26 33.76 2.17 o 6 1 1 16.83 26.27 1.77 o 7 1 1 1529.18 1607.60 19.82 o 8 1 1 6400.92 6577.99 75.54 o 9 1 1 13580.13 13380.54 137.81 o 10 1 1 4256.79 4177.61 49.08 o 11 1 1 1369.97 1343.51 18.66 o 12 1 1 1512.24 1516.73 25.09 o 13 1 1 14.44 14.39 2.08 o 14 1 1 1148.46 1146.20 22.46 o 15 1 1 1549.16 1532.30 23.86 o 16 1 1 252.44 252.00 6.71 o 17 1 1 333.65 342.89 9.42 o -17 2 1 117.64 138.82 8.53 o -16 2 1 18.33 17.12 3.50 o -15 2 1 41.47 45.76 6.77 o -14 2 1 10.93 15.47 3.10 o -13 2 1 554.64 545.66 13.00 o -12 2 1 1271.95 1264.24 24.49 o -11 2 1 6.22 5.22 1.97 o -10 2 1 1.85 5.60 1.48 o -9 2 1 30.31 37.15 2.42 o -8 2 1 14.25 10.83 1.60 o -7 2 1 4279.69 4258.04 46.28 o -6 2 1 12612.59 12946.05 133.65 o -5 2 1 757.63 824.45 12.04 o -4 2 1 2564.56 2738.65 51.63 o -3 2 1 493.66 573.46 12.82 o -2 2 1 515.49 519.31 12.49 o -1 2 1 635.67 536.85 12.59 o 0 2 1 594.63 455.93 10.79 o 1 2 1 352.13 335.69 8.48 o 2 2 1 35.49 31.83 2.61 o 3 2 1 58.36 62.05 3.52 o 4 2 1 242.55 262.53 5.66 o 5 2 1 1160.63 1149.85 14.35 o 6 2 1 1607.47 1629.10 20.24 o 7 2 1 763.28 767.91 10.54 o 8 2 1 357.25 333.32 5.69 o 9 2 1 348.22 361.01 6.05 o 10 2 1 1740.19 1752.24 20.00 o 11 2 1 18.25 23.15 2.18 o 12 2 1 101.36 101.18 4.39 o 13 2 1 569.91 565.97 13.93 o 14 2 1 89.96 87.25 5.35 o 15 2 1 114.04 125.50 6.07 o 16 2 1 295.49 289.25 8.82 o -15 3 1 112.35 95.26 8.40 o -14 3 1 131.55 122.86 7.05 o -13 3 1 2196.30 2297.23 35.52 o -12 3 1 322.82 353.72 9.97 o -11 3 1 101.73 99.42 4.84 o -10 3 1 26.26 30.67 3.75 o -9 3 1 1408.01 1354.21 18.33 o -8 3 1 1743.29 1728.27 21.58 o -7 3 1 1304.54 1270.69 16.91 o -6 3 1 2921.38 2986.37 30.38 o -5 3 1 631.82 616.08 8.92 o -4 3 1 88.55 97.24 3.33 o -3 3 1 275.98 243.02 5.20 o -2 3 1 367.09 361.08 6.31 o -1 3 1 10.58 10.21 1.91 o 0 3 1 2453.22 2425.53 25.02 o 1 3 1 2.26 2.60 2.02 o 2 3 1 358.99 358.46 6.54 o 3 3 1 1260.34 1317.64 15.34 o 4 3 1 2956.46 2849.80 28.91 o 5 3 1 605.26 603.71 8.26 o 6 3 1 1263.68 1284.19 16.97 o 7 3 1 390.72 393.57 7.53 o 8 3 1 985.32 989.32 14.97 o 9 3 1 30.09 35.74 3.11 o 10 3 1 1220.52 1177.86 19.72 o 11 3 1 724.88 718.20 13.17 o 12 3 1 393.73 386.81 10.38 o 13 3 1 52.44 46.16 4.66 o 14 3 1 110.31 106.27 5.76 o 15 3 1 0.08 -5.03 5.03 o -13 4 1 381.71 392.37 14.66 o -12 4 1 989.65 1060.17 25.94 o -11 4 1 384.49 373.00 13.64 o -10 4 1 276.97 273.64 7.97 o -9 4 1 74.97 75.31 5.04 o -8 4 1 43.11 41.40 4.14 o -7 4 1 723.41 747.79 13.88 o -6 4 1 1889.64 1967.14 25.38 o -5 4 1 805.07 795.44 14.06 o -4 4 1 70.77 70.32 3.66 o -3 4 1 34.62 25.23 3.12 o -2 4 1 9.51 2.66 2.39 o -1 4 1 691.04 694.68 11.07 o 0 4 1 2665.61 2668.71 29.10 o 1 4 1 1919.32 1946.40 22.85 o 2 4 1 269.58 281.43 6.59 o 3 4 1 199.31 192.10 5.33 o 4 4 1 82.85 86.49 3.98 o 5 4 1 2.36 6.17 3.37 o 6 4 1 677.45 705.75 13.29 o 7 4 1 197.16 179.51 8.05 o 8 4 1 11.64 12.56 3.32 o 9 4 1 27.70 23.43 3.41 o 10 4 1 22.05 15.53 3.37 o 11 4 1 80.01 77.63 6.13 o 12 4 1 159.97 157.40 9.34 o -9 5 1 40.19 44.21 6.80 o -8 5 1 43.98 38.31 6.29 o -7 5 1 660.73 664.74 19.70 o -6 5 1 1030.69 1038.07 35.90 o -5 5 1 675.73 717.60 22.06 o -4 5 1 5.86 5.48 3.45 o -3 5 1 95.28 98.95 5.34 o -2 5 1 346.92 340.86 9.05 o -1 5 1 388.66 386.63 8.32 o 0 5 1 454.90 461.62 9.20 o 1 5 1 376.70 352.95 7.95 o 2 5 1 2.83 6.00 2.91 o 3 5 1 51.10 38.24 4.76 o 4 5 1 472.15 471.01 11.33 o 5 5 1 106.08 92.85 6.65 o 6 5 1 532.65 570.45 16.47 o 7 5 1 509.84 519.90 15.23 o 8 5 1 277.90 286.29 11.86 o 9 5 1 116.90 114.08 7.93 o -18 0 2 42.56 49.01 6.34 o -17 0 2 20.45 24.20 3.95 o -16 0 2 218.43 220.87 7.20 o -15 0 2 636.54 626.92 22.50 o -14 0 2 128.60 148.21 9.03 o -13 0 2 6205.88 6246.90 113.29 o -12 0 2 675.63 698.53 16.03 o -11 0 2 886.88 784.35 19.77 o -10 0 2 164.32 160.38 6.44 o -9 0 2 1643.29 1549.70 34.19 o -8 0 2 12476.03 12468.54 310.47 o -7 0 2 9076.24 8733.24 302.24 o -6 0 2 254.42 290.13 6.96 o -5 0 2 7397.47 7759.81 158.46 o -4 0 2 260.04 257.58 6.93 o -3 0 2 1041.46 1026.08 21.62 o -2 0 2 201.94 197.98 6.39 o -1 0 2 1.53 3.39 1.06 o 0 0 2 5.93 8.77 0.76 o 1 0 2 43.32 49.50 1.94 o 2 0 2 2.37 1.73 1.09 o 3 0 2 2002.13 1955.44 39.66 o 4 0 2 5365.20 5485.43 113.80 o 5 0 2 9057.08 8674.98 224.12 o 6 0 2 2612.56 2729.57 50.92 o 7 0 2 121.88 158.33 7.01 o 8 0 2 28.75 26.62 3.26 o 9 0 2 3241.84 3216.72 68.60 o 10 0 2 23.55 19.41 2.89 o 11 0 2 3719.30 3824.34 81.54 o 12 0 2 47.15 52.51 4.75 o 13 0 2 840.43 868.57 22.54 o 14 0 2 20.92 21.49 3.86 o 15 0 2 1535.59 1559.45 31.94 o 16 0 2 990.18 1017.89 22.15 o 17 0 2 2078.12 2155.64 48.25 o -18 1 2 13.80 12.72 3.49 o -17 1 2 9.50 5.90 3.94 o -16 1 2 6.18 4.72 2.45 o -15 1 2 55.84 56.04 3.57 o -14 1 2 182.59 205.75 5.65 o -13 1 2 345.26 330.19 6.53 o -12 1 2 1392.26 1370.02 19.98 o -11 1 2 65.84 51.63 2.84 o -10 1 2 2109.92 2069.06 25.94 o -9 1 2 1355.64 1330.24 17.87 o -8 1 2 8854.99 9123.75 93.98 o -7 1 2 466.11 433.77 6.93 o -6 1 2 1587.20 1573.32 22.46 o -5 1 2 4797.34 5473.06 74.01 o -4 1 2 1937.95 1782.82 25.25 o -3 1 2 4397.55 4317.55 62.84 o -2 1 2 1784.89 1812.39 25.16 o -1 1 2 1676.16 1696.13 25.05 o 0 1 2 6534.17 6397.91 90.77 o 1 1 2 2779.51 2783.04 37.75 o 2 1 2 7280.47 7300.79 97.47 o 3 1 2 4427.67 4505.97 72.42 o 4 1 2 22223.16 23958.61 522.26 o 5 1 2 336.85 365.37 8.67 o 6 1 2 1713.36 1721.48 25.58 o 7 1 2 2720.17 2966.91 37.09 o 8 1 2 517.50 488.25 7.61 o 9 1 2 464.70 471.70 6.93 o 10 1 2 761.62 782.57 11.07 o 11 1 2 606.70 577.56 10.64 o 12 1 2 122.55 128.57 4.70 o 13 1 2 15.16 11.89 2.26 o 14 1 2 243.76 244.11 6.34 o 15 1 2 0.18 2.13 1.96 o 16 1 2 193.15 197.34 6.24 o 17 1 2 13.57 10.62 2.76 o -17 2 2 197.37 185.12 12.64 o -16 2 2 549.69 554.18 13.27 o -15 2 2 502.09 495.46 13.91 o -14 2 2 25.61 29.98 3.76 o -13 2 2 275.53 262.53 8.83 o -12 2 2 18.20 24.26 3.44 o -11 2 2 399.34 366.02 8.70 o -10 2 2 1055.73 1085.76 14.53 o -9 2 2 980.16 1010.67 14.37 o -8 2 2 116.24 129.66 3.87 o -7 2 2 15.75 15.21 2.00 o -6 2 2 499.58 535.24 8.05 o -5 2 2 479.40 472.87 7.21 o -4 2 2 0.65 4.93 1.82 o -3 2 2 5357.39 5577.35 95.45 o -2 2 2 155.40 148.43 4.06 o -1 2 2 227.01 215.33 5.48 o 0 2 2 1556.76 1658.88 36.64 o 1 2 2 5.51 11.19 1.77 o 2 2 2 465.59 508.52 15.15 o 3 2 2 3057.71 3231.28 45.89 o 4 2 2 270.55 306.71 5.50 o 5 2 2 4785.13 4736.45 53.04 o 6 2 2 490.73 463.42 7.60 o 7 2 2 362.62 359.95 6.19 o 8 2 2 1864.90 1838.47 21.67 o 9 2 2 2.60 1.51 1.48 o 10 2 2 34.45 30.91 2.17 o 11 2 2 541.91 563.87 10.13 o 12 2 2 133.39 143.56 4.92 o 13 2 2 223.54 214.74 6.31 o 14 2 2 184.89 192.29 7.28 o 15 2 2 663.77 656.13 14.74 o 16 2 2 6.81 4.79 3.18 o -15 3 2 331.65 331.03 13.26 o -14 3 2 760.44 776.62 19.39 o -13 3 2 3.07 6.32 2.94 o -12 3 2 130.83 135.93 6.42 o -11 3 2 549.33 525.21 10.68 o -10 3 2 106.99 109.75 5.28 o -9 3 2 363.68 395.28 8.80 o -8 3 2 969.80 999.94 13.63 o -7 3 2 143.97 145.51 4.91 o -6 3 2 2215.41 2345.47 26.36 o -5 3 2 1540.94 1576.42 18.51 o -4 3 2 650.04 617.10 8.23 o -3 3 2 4011.97 4007.58 36.65 o -2 3 2 3975.89 3912.50 39.59 o -1 3 2 495.54 526.43 7.54 o 0 3 2 1263.33 1172.15 13.03 o 1 3 2 2163.91 2090.36 21.77 o 2 3 2 1868.97 1856.12 19.58 o 3 3 2 1526.21 1476.79 16.22 o 4 3 2 4694.62 4742.56 47.59 o 5 3 2 70.57 57.74 3.02 o 6 3 2 1178.24 1200.17 16.15 o 7 3 2 1054.38 1048.23 16.36 o 8 3 2 104.49 106.26 4.59 o 9 3 2 195.63 197.91 6.95 o 10 3 2 1095.40 1117.25 17.08 o 11 3 2 62.62 53.55 3.73 o 12 3 2 368.45 403.18 10.26 o 13 3 2 16.43 9.91 3.76 o 14 3 2 31.05 25.75 4.15 o -13 4 2 1258.68 1316.24 28.39 o -12 4 2 70.82 69.96 6.24 o -11 4 2 147.93 157.70 8.35 o -10 4 2 237.08 256.44 8.52 o -9 4 2 846.00 869.74 15.26 o -8 4 2 33.77 38.22 3.54 o -7 4 2 1126.70 1155.81 17.47 o -6 4 2 1.50 2.99 3.09 o -5 4 2 188.92 192.25 5.98 o -4 4 2 2927.22 2965.95 38.17 o -3 4 2 726.75 764.40 11.95 o -2 4 2 64.09 57.16 3.38 o -1 4 2 4113.62 4113.79 41.16 o 0 4 2 29.22 26.16 3.02 o 1 4 2 5.54 2.45 2.44 o 2 4 2 34.14 31.81 3.03 o 3 4 2 2586.42 2613.76 30.95 o 4 4 2 1187.48 1178.83 19.74 o 5 4 2 1005.24 991.20 21.49 o 6 4 2 202.48 201.88 6.95 o 7 4 2 88.13 88.15 4.89 o 8 4 2 141.25 136.54 6.20 o 9 4 2 135.34 133.14 5.71 o 10 4 2 589.59 620.49 15.83 o 11 4 2 357.56 387.12 13.71 o 12 4 2 608.25 594.36 18.68 o -9 5 2 118.40 94.70 8.67 o -8 5 2 1285.31 1318.86 35.49 o -7 5 2 6.79 10.00 6.05 o -6 5 2 155.02 144.65 15.20 o -5 5 2 2.49 0.65 4.39 o -4 5 2 533.21 524.83 13.05 o -3 5 2 8.78 1.91 4.14 o -2 5 2 2438.48 2376.08 35.74 o -1 5 2 6.52 0.63 2.79 o 0 5 2 8.74 12.39 3.10 o 1 5 2 77.65 79.52 4.36 o 2 5 2 0.61 2.10 3.12 o 3 5 2 27.15 27.73 3.94 o 4 5 2 1857.79 1889.96 32.00 o 5 5 2 5.38 7.21 5.32 o 6 5 2 5.04 3.08 4.37 o 7 5 2 11.48 3.80 4.57 o 8 5 2 111.67 120.05 7.90 o -18 1 3 378.13 391.14 11.92 o -17 1 3 77.97 69.42 5.96 o -16 1 3 405.42 394.21 10.20 o -15 1 3 123.88 110.07 4.22 o -14 1 3 3614.59 3533.09 50.66 o -13 1 3 1029.50 1019.33 14.79 o -12 1 3 3125.06 3090.95 38.78 o -11 1 3 639.05 655.08 11.43 o -10 1 3 2121.26 2051.57 26.48 o -9 1 3 676.38 706.39 10.96 o -8 1 3 2026.52 1789.23 23.73 o -7 1 3 6205.08 6127.75 73.90 o -6 1 3 8804.16 8739.21 109.38 o -5 1 3 25890.96 26643.12 400.28 o -4 1 3 65.14 59.34 2.45 o -3 1 3 665.04 663.14 9.44 o -2 1 3 30924.21 31265.46 1095.53 o -1 1 3 11893.02 11899.00 186.98 o 0 1 3 3058.96 3055.13 49.18 o 1 1 3 4893.01 4956.02 66.53 o 2 1 3 2386.92 2519.70 34.59 o 3 1 3 340.86 324.83 6.87 o 4 1 3 3191.65 2909.16 43.86 o 5 1 3 4428.38 4417.48 71.51 o 6 1 3 660.98 647.14 11.08 o 7 1 3 403.05 382.46 6.24 o 8 1 3 165.48 166.47 3.93 o 9 1 3 2050.44 2028.79 23.37 o 10 1 3 1520.64 1578.65 21.41 o 11 1 3 1026.85 1025.18 15.90 o 12 1 3 762.31 766.47 12.99 o 13 1 3 0.57 2.50 1.83 o 14 1 3 195.22 212.16 5.99 o 15 1 3 623.48 649.04 12.99 o 16 1 3 581.13 587.89 11.82 o -17 2 3 55.24 54.75 9.40 o -16 2 3 1.36 1.50 2.90 o 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