#------------------------------------------------------------------------------ #$Date: 2021-03-02 08:05:08 +0200 (Tue, 02 Mar 2021) $ #$Revision: 262344 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108785.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108785 _cell_angle_alpha 90.000 _cell_angle_beta 108.435 _cell_angle_gamma 90.000 _cell_length_a 10.8962 _cell_length_b 10.3334 _cell_length_c 16.6916 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7704 _cod_data_source_file lo50863sup4.hkl _cod_data_source_block 3 _shelx_title ' VG_Z New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.23 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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' 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 36.68 77.89 6.75 o 4 0 0 25305.06 27632.63 327.01 o 6 0 0 4011.03 3679.08 36.70 o 8 0 0 7265.62 7491.41 81.11 o 10 0 0 6211.37 6044.20 72.26 o 12 0 0 665.50 705.79 17.84 o 3 1 0 32743.29 40286.85 375.19 o 5 1 0 16181.35 16396.08 121.14 o 7 1 0 2791.97 2627.01 19.77 o 9 1 0 785.56 795.13 12.76 o 11 1 0 6326.12 6411.28 76.00 o 13 1 0 1626.71 1735.16 22.13 o 0 2 0 17180.83 22399.24 364.05 o 2 2 0 2117.64 2440.29 30.54 o 4 2 0 12.41 17.77 1.41 o 6 2 0 3077.65 2767.52 23.12 o 8 2 0 4082.24 4181.53 59.08 o 10 2 0 651.90 649.71 11.73 o 12 2 0 19.01 22.84 4.31 o 1 3 0 48781.88 67625.44 672.58 o 3 3 0 500.56 573.52 6.06 o 5 3 0 106.37 89.21 1.98 o 7 3 0 215.06 241.79 4.94 o 9 3 0 469.53 487.48 10.06 o 11 3 0 4.16 135.50 40.67 o 13 3 0 395.35 453.16 16.90 o 0 4 0 17548.21 23162.92 794.52 o 2 4 0 9452.06 9549.75 119.92 o 4 4 0 6917.09 7035.25 43.98 o 6 4 0 4999.70 4927.56 38.51 o 8 4 0 648.20 622.63 12.42 o 10 4 0 1490.59 1442.10 38.73 o 12 4 0 2099.01 2070.40 42.09 o 1 5 0 14227.55 14719.91 229.23 o 3 5 0 584.46 538.16 5.72 o 5 5 0 5385.21 5066.57 39.00 o 7 5 0 5950.78 5940.84 54.30 o 9 5 0 2793.71 2653.58 34.66 o 11 5 0 2176.98 2069.01 61.47 o 0 6 0 17137.74 18103.12 241.52 o 2 6 0 3203.12 3631.36 24.47 o 4 6 0 16209.50 16634.09 117.69 o 6 6 0 1729.07 1559.11 10.35 o 8 6 0 1109.47 1098.50 28.74 o 10 6 0 3020.37 2837.15 44.54 o 12 6 0 150.38 81.82 73.27 o 1 7 0 529.60 406.51 3.40 o 3 7 0 1608.65 1586.34 12.52 o 5 7 0 1040.46 1040.79 9.12 o 7 7 0 810.45 830.58 12.28 o 9 7 0 654.65 661.60 14.40 o 11 7 0 714.85 717.84 21.17 o 0 8 0 317.95 394.91 6.24 o 2 8 0 94.94 122.03 2.96 o 4 8 0 2926.85 3008.41 24.39 o 6 8 0 36.80 28.42 4.73 o 8 8 0 176.84 185.68 7.71 o 10 8 0 91.36 147.31 39.63 o 1 9 0 276.95 277.78 5.38 o 3 9 0 1258.20 1240.27 9.47 o 5 9 0 656.32 596.52 24.63 o 7 9 0 471.25 478.03 29.20 o 9 9 0 193.94 1028.62 219.97 o 0 10 0 45.08 51.29 4.28 o 2 10 0 373.97 351.44 6.84 o 4 10 0 183.56 171.00 5.63 o 6 10 0 563.67 535.39 23.88 o 8 10 0 151.84 358.43 72.62 o 1 11 0 393.57 434.06 24.00 o 3 11 0 606.25 590.80 23.17 o 5 11 0 3261.17 3034.47 39.81 o 7 11 0 516.05 631.51 43.11 o 0 12 0 2203.94 2245.23 42.27 o 2 12 0 187.16 197.36 13.65 o 4 12 0 3841.86 3710.71 55.59 o 1 13 0 921.60 887.74 21.97 o 3 13 0 1281.09 1342.49 36.72 o -13 1 1 38.37 23.65 5.86 o -11 1 1 1849.41 1803.81 23.61 o -9 1 1 974.90 976.58 13.80 o -7 1 1 2222.39 1971.42 15.77 o -5 1 1 1708.53 1921.41 12.72 o -3 1 1 2852.02 2713.34 14.74 o 1 1 1 8.88 41.55 2.44 o 3 1 1 5509.26 5495.47 33.27 o 5 1 1 2606.20 2529.09 20.42 o 7 1 1 2453.90 2360.03 23.53 o 9 1 1 538.61 560.32 24.51 o 11 1 1 1460.20 1582.53 48.11 o 13 1 1 199.48 219.70 9.03 o -12 2 1 1006.31 1102.62 31.87 o -10 2 1 2822.77 2743.46 25.71 o -8 2 1 1850.60 1857.90 16.73 o -6 2 1 4996.92 4382.53 30.51 o -4 2 1 20971.79 23419.82 449.61 o -2 2 1 13759.81 16395.62 465.21 o 0 2 1 13884.19 17931.08 207.99 o 2 2 1 1165.59 984.58 11.44 o 4 2 1 8080.15 7859.26 45.69 o 6 2 1 4896.92 4539.47 28.83 o 8 2 1 656.65 686.50 9.17 o 10 2 1 7630.44 7764.13 77.39 o 12 2 1 1226.97 1326.01 17.76 o -13 3 1 32.62 26.82 6.17 o -11 3 1 1417.17 1319.04 18.70 o -9 3 1 3368.44 3384.18 37.20 o -7 3 1 47.53 33.07 2.03 o -5 3 1 28830.20 34022.89 816.31 o -3 3 1 438.38 609.57 4.26 o -1 3 1 113726.77 153420.50 1779.27 o 1 3 1 4902.66 5676.59 68.79 o 3 3 1 1929.34 1733.83 14.14 o 5 3 1 7040.38 6628.94 54.11 o 7 3 1 1014.10 1054.75 9.77 o 9 3 1 6579.30 6556.91 58.58 o 11 3 1 884.80 899.64 13.76 o -12 4 1 673.53 887.41 64.69 o -10 4 1 717.60 776.85 51.46 o -8 4 1 759.11 855.90 8.49 o -6 4 1 991.83 915.05 18.61 o -4 4 1 7816.22 7263.43 43.03 o -2 4 1 150.14 236.00 2.02 o 0 4 1 7325.51 7304.41 70.32 o 2 4 1 2522.59 2329.66 14.97 o 4 4 1 3170.51 3072.45 20.65 o 6 4 1 1447.73 1445.30 36.33 o 8 4 1 227.29 260.98 5.87 o 10 4 1 3073.93 2904.01 29.45 o 12 4 1 159.52 352.64 44.82 o -11 5 1 1194.75 1211.28 38.68 o -9 5 1 54.53 59.28 3.05 o -7 5 1 1059.80 1002.52 8.89 o -5 5 1 5.41 13.14 1.26 o -3 5 1 2893.26 3457.29 32.13 o -1 5 1 3030.47 2973.50 15.71 o 1 5 1 95.46 157.47 3.00 o 3 5 1 5765.83 6188.75 68.04 o 5 5 1 313.42 305.99 3.90 o 7 5 1 2784.14 2775.38 25.06 o 9 5 1 138.61 148.34 8.37 o 11 5 1 282.80 469.99 58.10 o -12 6 1 392.36 451.78 25.13 o -10 6 1 69.62 91.42 9.96 o -8 6 1 717.01 721.88 41.17 o -6 6 1 133.41 126.10 3.59 o -4 6 1 35.91 53.64 1.93 o -2 6 1 4826.27 5164.92 32.67 o 0 6 1 386.53 403.43 3.27 o 2 6 1 6958.86 7070.76 50.23 o 4 6 1 0.61 8.62 1.48 o 6 6 1 54.84 68.42 10.20 o 8 6 1 36.06 30.23 2.86 o 10 6 1 275.24 280.25 22.99 o -11 7 1 187.99 431.31 65.62 o -9 7 1 115.43 122.78 4.45 o -7 7 1 13.08 15.58 2.84 o -5 7 1 206.71 201.55 6.71 o -3 7 1 142.95 151.33 7.16 o -1 7 1 447.25 481.10 3.33 o 1 7 1 362.12 343.56 3.45 o 3 7 1 292.47 279.96 3.82 o 5 7 1 493.12 487.55 5.39 o 7 7 1 13.62 14.23 2.78 o 9 7 1 280.62 249.92 19.64 o 11 7 1 592.86 672.62 30.08 o -10 8 1 1862.07 1829.48 31.43 o -8 8 1 62.63 81.54 5.97 o -6 8 1 923.67 859.85 15.20 o -4 8 1 57.73 47.98 2.16 o -2 8 1 473.46 435.66 4.87 o 0 8 1 1393.90 1356.11 11.25 o 2 8 1 1102.87 1120.17 9.63 o 4 8 1 3528.71 3609.66 48.20 o 6 8 1 2713.86 2665.64 33.61 o 8 8 1 70.93 85.66 7.25 o 10 8 1 135.09 121.02 15.06 o -9 9 1 1964.82 2028.54 57.22 o -7 9 1 561.10 462.12 27.34 o -5 9 1 5276.76 5251.10 58.40 o -3 9 1 1791.26 1772.07 12.52 o -1 9 1 4591.19 4742.74 41.19 o 1 9 1 1828.30 1772.91 16.57 o 3 9 1 4999.13 5017.90 37.43 o 5 9 1 2480.54 2427.44 22.01 o 7 9 1 477.62 468.96 23.33 o 9 9 1 1344.01 1389.38 36.04 o -8 10 1 796.17 856.13 28.87 o -6 10 1 2233.39 2359.17 72.83 o -4 10 1 4053.19 3926.22 53.24 o -2 10 1 523.63 512.04 11.09 o 0 10 1 2540.87 2504.47 21.99 o 2 10 1 1528.72 1594.14 21.88 o 4 10 1 1680.22 1710.41 21.07 o 6 10 1 1185.52 1148.85 20.01 o 8 10 1 650.72 731.88 23.79 o -7 11 1 1753.59 1849.16 83.55 o -5 11 1 2087.00 1995.86 35.62 o -3 11 1 316.45 304.38 20.39 o -1 11 1 3078.93 3005.47 35.95 o 1 11 1 236.21 233.81 9.81 o 3 11 1 1135.69 1077.79 17.31 o 5 11 1 116.01 72.60 6.58 o 7 11 1 1182.04 1240.59 33.12 o -6 12 1 196.98 198.08 24.74 o -4 12 1 1367.73 1222.67 25.25 o -2 12 1 189.08 250.59 41.38 o 0 12 1 85.01 83.85 5.97 o 2 12 1 241.91 277.12 14.70 o 4 12 1 75.64 170.46 42.27 o -3 13 1 262.51 468.52 118.37 o -1 13 1 4.52 5.69 5.85 o 1 13 1 538.01 507.49 22.84 o 3 13 1 85.74 110.05 31.86 o -12 0 2 1669.61 1561.27 33.92 o -10 0 2 5135.34 4957.69 69.79 o -8 0 2 2486.96 2351.24 28.54 o -6 0 2 52550.29 68413.52 1069.65 o -4 0 2 13371.28 11854.59 112.02 o -2 0 2 9573.32 8852.20 65.12 o 2 0 2 2301.60 2107.30 18.13 o 4 0 2 28953.99 31635.75 698.52 o 6 0 2 4141.99 4189.24 42.90 o 8 0 2 19619.93 19323.20 225.72 o 10 0 2 4999.15 4926.63 57.31 o 12 0 2 977.62 1063.17 23.09 o -13 1 2 223.29 231.87 15.27 o -11 1 2 5763.49 5593.58 59.54 o -9 1 2 2985.07 3075.90 29.43 o -7 1 2 1877.63 1618.42 14.08 o -5 1 2 27020.41 29189.61 343.12 o -3 1 2 6740.24 6731.73 47.96 o -1 1 2 13767.36 18380.89 286.24 o 1 1 2 2028.42 1864.57 24.20 o 3 1 2 6572.00 6114.33 31.41 o 5 1 2 16179.37 16166.12 120.46 o 7 1 2 4979.83 4861.56 34.71 o 9 1 2 6459.33 6340.85 52.64 o 11 1 2 1446.22 1485.04 18.61 o -12 2 2 1363.67 1411.32 31.88 o -10 2 2 83.83 61.86 5.20 o -8 2 2 757.44 698.02 8.58 o -6 2 2 2861.71 2902.51 20.18 o -4 2 2 118.35 195.93 2.77 o -2 2 2 16743.19 18869.34 374.15 o 0 2 2 2161.74 2090.97 10.39 o 2 2 2 26529.12 34444.35 531.90 o 4 2 2 34.51 35.38 1.74 o 6 2 2 433.15 443.55 5.93 o 8 2 2 52.33 53.59 3.32 o 10 2 2 314.05 386.25 27.88 o 12 2 2 711.16 766.90 14.12 o -13 3 2 13.52 3.51 3.84 o -11 3 2 20.94 13.53 4.52 o -9 3 2 36.18 43.57 3.46 o -7 3 2 1854.88 1792.61 15.02 o -5 3 2 5489.22 5814.49 32.67 o -3 3 2 0.16 16.83 1.69 o -1 3 2 4643.69 5131.62 41.39 o 1 3 2 307.79 347.39 3.55 o 3 3 2 703.99 693.83 8.28 o 5 3 2 80.31 98.91 5.96 o 7 3 2 395.22 383.53 9.41 o 9 3 2 2233.32 2254.89 25.57 o 11 3 2 34.19 35.53 4.90 o -12 4 2 1334.34 1333.41 37.51 o -10 4 2 2023.38 1915.93 30.30 o -8 4 2 153.33 157.32 3.89 o -6 4 2 3268.49 3496.33 25.63 o -4 4 2 3704.70 3723.87 23.78 o -2 4 2 13662.60 15159.19 309.12 o 0 4 2 620.73 591.55 5.26 o 2 4 2 3764.09 3411.40 27.73 o 4 4 2 1485.94 1504.01 11.19 o 6 4 2 5425.29 5293.88 39.04 o 8 4 2 2658.89 2554.92 19.29 o 10 4 2 1135.95 1112.45 25.64 o 12 4 2 177.64 161.84 10.36 o -11 5 2 2917.02 2723.46 58.18 o -9 5 2 33.34 60.00 3.99 o -7 5 2 3381.99 3239.76 27.69 o -5 5 2 12886.87 13029.15 99.63 o -3 5 2 4044.82 3863.73 29.02 o -1 5 2 6656.74 6600.26 34.65 o 1 5 2 16094.99 16658.71 301.98 o 3 5 2 8883.65 9378.76 80.38 o 5 5 2 4389.39 4337.02 23.87 o 7 5 2 428.39 469.14 11.69 o 9 5 2 3907.51 3733.39 56.42 o 11 5 2 1539.07 1664.84 27.66 o -12 6 2 505.66 522.89 27.68 o -10 6 2 4285.91 4215.27 69.42 o -8 6 2 614.18 560.44 12.12 o -6 6 2 5785.97 5866.17 42.86 o -4 6 2 494.93 396.17 6.30 o -2 6 2 18818.58 21064.04 315.55 o 0 6 2 12032.02 12304.16 93.12 o 2 6 2 986.90 1000.91 6.63 o 4 6 2 9169.64 9073.12 55.44 o 6 6 2 2269.23 2248.19 17.79 o 8 6 2 3016.02 2902.27 32.13 o 10 6 2 96.15 104.05 6.80 o -11 7 2 732.08 768.18 53.76 o -9 7 2 847.13 802.86 39.65 o -7 7 2 1515.77 1371.67 17.25 o -5 7 2 5907.74 5650.56 46.35 o -3 7 2 55.64 43.01 2.15 o -1 7 2 4620.57 4631.48 30.66 o 1 7 2 3918.36 3986.73 34.69 o 3 7 2 3484.61 3593.11 29.50 o 5 7 2 2173.84 2067.09 15.55 o 7 7 2 36.39 38.67 2.47 o 9 7 2 1105.08 1039.64 18.45 o -10 8 2 85.26 68.02 8.50 o -8 8 2 2790.25 2577.68 45.44 o -6 8 2 33.37 29.10 2.81 o -4 8 2 656.81 714.57 13.28 o -2 8 2 4791.36 4875.84 32.07 o 0 8 2 10.12 20.21 2.47 o 2 8 2 493.52 483.35 6.14 o 4 8 2 6.65 12.62 2.15 o 6 8 2 1680.84 1574.28 35.56 o 8 8 2 52.64 47.81 5.82 o 10 8 2 257.53 245.07 26.26 o -9 9 2 6.05 6.14 3.94 o -7 9 2 102.39 130.48 5.91 o -5 9 2 2.03 15.84 4.36 o -3 9 2 502.46 462.32 6.89 o -1 9 2 622.44 659.93 6.06 o 1 9 2 35.77 31.32 4.02 o 3 9 2 27.77 35.59 2.49 o 5 9 2 395.21 395.17 6.47 o 7 9 2 166.13 163.89 24.05 o 9 9 2 144.35 130.18 20.19 o -8 10 2 11.28 9.75 5.78 o -6 10 2 2518.35 2434.21 39.00 o -4 10 2 584.53 611.33 12.53 o -2 10 2 391.68 361.98 8.38 o 0 10 2 1385.98 1322.76 12.29 o 2 10 2 1504.59 1554.80 22.13 o 4 10 2 1087.35 1053.48 14.04 o 6 10 2 118.77 215.59 47.41 o 8 10 2 72.72 78.12 12.79 o -7 11 2 1885.00 1877.91 34.09 o -5 11 2 44.67 35.06 5.03 o -3 11 2 1712.53 1626.54 44.38 o -1 11 2 3412.13 3303.13 29.44 o 1 11 2 2139.32 2025.03 20.84 o 3 11 2 729.44 693.06 11.84 o 5 11 2 1740.13 1806.80 40.14 o 7 11 2 307.62 431.92 51.92 o -6 12 2 2098.64 2102.53 42.53 o -4 12 2 15.37 18.89 6.32 o -2 12 2 1550.75 1512.63 32.00 o 0 12 2 1832.66 1784.74 23.29 o 2 12 2 1168.12 1161.24 16.65 o 4 12 2 1733.56 1762.66 40.39 o -3 13 2 162.07 188.56 21.34 o -1 13 2 543.29 598.59 22.27 o 1 13 2 121.21 109.01 10.93 o -13 1 3 118.64 137.97 18.58 o -11 1 3 16.23 12.53 4.32 o -9 1 3 45.38 30.35 4.19 o -7 1 3 2532.01 2667.88 20.01 o -5 1 3 560.45 614.75 5.69 o -3 1 3 3613.55 3232.13 16.16 o -1 1 3 12.71 36.81 1.86 o 1 1 3 1037.19 1000.97 11.68 o 3 1 3 963.39 937.15 6.51 o 5 1 3 1080.14 988.73 7.73 o 7 1 3 2690.78 2538.27 22.87 o 9 1 3 133.01 139.86 5.39 o 11 1 3 484.44 499.00 12.44 o -12 2 3 1937.20 1860.49 48.67 o -10 2 3 22.80 17.06 3.53 o -8 2 3 858.96 817.69 9.50 o -6 2 3 7816.21 7689.58 51.81 o -4 2 3 25.96 34.32 1.38 o -2 2 3 612.44 731.66 7.96 o 0 2 3 5301.52 5117.54 36.92 o 2 2 3 188.39 181.87 2.59 o 4 2 3 7827.78 7977.62 62.04 o 6 2 3 3014.31 2830.68 24.24 o 8 2 3 831.36 858.54 10.73 o 10 2 3 787.16 815.59 11.67 o 12 2 3 28.31 36.83 5.76 o -13 3 3 300.28 290.51 13.71 o -11 3 3 2101.78 2164.43 26.12 o -9 3 3 2939.42 2964.15 25.80 o -7 3 3 4124.68 4344.86 33.48 o -5 3 3 3613.18 3033.45 16.58 o -3 3 3 591.17 655.25 6.64 o -1 3 3 22961.91 26903.30 365.21 o 1 3 3 74.25 75.26 3.62 o 3 3 3 8680.22 8547.57 77.74 o 5 3 3 6295.89 6250.51 58.02 o 7 3 3 7442.67 7215.52 59.87 o 9 3 3 97.67 98.32 3.98 o 11 3 3 503.57 524.70 11.44 o -12 4 3 3326.11 3189.92 70.38 o -10 4 3 1021.68 1084.10 12.85 o -8 4 3 1689.82 1413.25 11.61 o -6 4 3 10412.72 10395.78 81.86 o -4 4 3 5501.40 5374.29 43.92 o -2 4 3 2296.55 2197.51 12.09 o 0 4 3 9047.38 9164.56 58.30 o 2 4 3 4954.23 4795.81 37.15 o 4 4 3 9161.98 9123.07 66.62 o 6 4 3 919.51 910.13 7.29 o 8 4 3 1499.70 1440.52 12.10 o 10 4 3 3317.72 3242.33 40.35 o 12 4 3 165.66 161.78 10.02 o -11 5 3 336.98 321.07 14.18 o -9 5 3 2492.14 2191.16 23.81 o -7 5 3 1329.64 1221.81 10.55 o -5 5 3 475.18 461.16 5.64 o -3 5 3 18312.98 21026.56 432.24 o -1 5 3 4339.05 4307.49 26.11 o 1 5 3 4264.81 4129.71 20.04 o 3 5 3 578.34 532.15 4.64 o 5 5 3 15.61 10.38 1.48 o 7 5 3 2550.34 2417.05 24.57 o 9 5 3 57.05 47.29 3.53 o 11 5 3 3417.80 3652.90 44.13 o -12 6 3 260.57 246.72 14.67 o -10 6 3 29.62 32.86 4.42 o -8 6 3 73.04 80.60 4.42 o -6 6 3 34.21 32.18 2.78 o -4 6 3 2561.36 2586.86 19.12 o -2 6 3 1623.00 1668.05 10.27 o 0 6 3 14.49 27.95 1.32 o 2 6 3 1485.67 1522.10 12.72 o 4 6 3 223.28 259.36 4.25 o 6 6 3 737.33 699.75 11.51 o 8 6 3 9.53 7.45 2.14 o 10 6 3 1897.18 1809.15 29.46 o -11 7 3 538.19 534.32 23.10 o -9 7 3 216.51 188.46 20.40 o -7 7 3 3839.89 3627.91 33.39 o -5 7 3 1185.51 1140.07 11.94 o -3 7 3 745.18 725.92 6.23 o -1 7 3 153.99 163.80 2.29 o 1 7 3 1331.88 1320.08 9.60 o 3 7 3 474.59 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