#------------------------------------------------------------------------------ #$Date: 2020-02-27 07:51:45 +0200 (Thu, 27 Feb 2020) $ #$Revision: 248485 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/19/2021991.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_2021991 _cell_angle_alpha 90.000 _cell_angle_beta 108.057 _cell_angle_gamma 90.000 _cell_length_a 13.3117 _cell_length_b 10.0949 _cell_length_c 8.7261 _exptl_crystal_F_000 924.00 _reflns_d_resolution_high 0.7109 _cod_data_source_file fn3331IIsup3.hkl _cod_data_source_block II _shelx_title ' shelxt_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 424.72 _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 0 155.50 137.99 9.11 o 4 0 0 40887.19 40862.89 146.03 o 6 0 0 3337.95 2563.75 22.85 o 8 0 0 2208.88 2137.03 24.20 o 10 0 0 25915.83 25995.97 200.04 o 12 0 0 5188.81 5193.99 100.31 o 14 0 0 12578.30 12608.25 172.09 o 16 0 0 672.87 657.69 43.78 o 1 1 0 2811.70 2913.86 9.33 o 3 1 0 0.69 4.20 1.54 o 5 1 0 13.35 31.50 1.25 o 7 1 0 177.19 131.77 5.49 o 9 1 0 21341.97 21167.69 68.65 o 11 1 0 1574.74 1569.35 38.66 o 13 1 0 729.93 637.59 26.48 o 15 1 0 123.22 114.58 13.28 o 17 1 0 1984.82 2034.96 60.25 o 0 2 0 2497.31 2886.42 17.97 o 2 2 0 3001.03 3116.81 10.24 o 4 2 0 975.15 1087.87 14.20 o 6 2 0 196.89 212.45 3.77 o 8 2 0 8250.68 8167.16 27.29 o 10 2 0 937.51 946.60 13.31 o 12 2 0 171.77 170.58 8.44 o 14 2 0 71.05 76.90 10.60 o 16 2 0 138.72 139.35 15.77 o 1 3 0 34842.11 34177.17 47.35 o 3 3 0 5559.95 5673.47 12.10 o 5 3 0 14609.32 14137.22 81.13 o 7 3 0 9361.92 9161.73 33.68 o 9 3 0 13341.38 13059.81 119.33 o 11 3 0 7560.85 7389.88 79.34 o 13 3 0 829.01 857.64 30.40 o 15 3 0 4137.71 4197.44 97.03 o 17 3 0 314.47 316.13 19.04 o 0 4 0 13503.62 14236.29 33.53 o 2 4 0 1900.62 1549.68 11.86 o 4 4 0 3172.78 3392.82 12.53 o 6 4 0 1765.85 1740.27 18.13 o 8 4 0 15877.35 15568.19 50.91 o 10 4 0 195.43 178.58 6.16 o 12 4 0 3717.89 3622.71 99.62 o 14 4 0 171.67 175.27 12.72 o 16 4 0 1586.48 1611.20 39.86 o 1 5 0 7674.48 8161.74 19.96 o 3 5 0 6.00 17.60 4.04 o 5 5 0 828.92 906.85 7.70 o 7 5 0 497.83 453.78 9.19 o 9 5 0 8136.87 8024.97 48.00 o 11 5 0 974.13 971.93 15.29 o 13 5 0 157.51 149.62 12.71 o 15 5 0 37.61 55.48 13.22 o 0 6 0 26940.22 28650.74 64.57 o 2 6 0 6338.29 6498.98 28.73 o 4 6 0 1506.75 1500.25 19.57 o 6 6 0 1586.12 1586.41 15.14 o 8 6 0 9650.05 9221.44 67.82 o 10 6 0 852.19 876.04 15.26 o 12 6 0 122.17 155.64 30.25 o 14 6 0 78.46 83.56 12.73 o 16 6 0 522.97 557.06 32.05 o 1 7 0 28.02 31.87 2.71 o 3 7 0 17057.99 16823.02 59.39 o 5 7 0 3238.18 3101.69 22.94 o 7 7 0 10647.43 10157.52 83.91 o 9 7 0 6490.78 6456.80 52.13 o 11 7 0 2051.11 1985.77 29.32 o 13 7 0 194.51 158.62 16.35 o 15 7 0 387.91 431.60 28.39 o 0 8 0 509.02 470.27 10.02 o 2 8 0 841.64 811.63 16.63 o 4 8 0 9260.00 9131.59 52.25 o 6 8 0 318.03 336.66 7.51 o 8 8 0 758.44 760.95 17.28 o 10 8 0 3864.81 3768.78 56.69 o 12 8 0 712.04 722.51 32.90 o 14 8 0 5668.30 5774.28 98.96 o 1 9 0 424.67 452.80 13.23 o 3 9 0 741.85 722.14 18.02 o 5 9 0 1809.16 1869.36 21.59 o 7 9 0 387.03 394.11 13.01 o 9 9 0 267.48 277.77 12.79 o 11 9 0 1293.07 1290.24 27.25 o 13 9 0 525.56 479.66 29.38 o 0 10 0 6697.57 6959.61 107.06 o 2 10 0 3739.53 3479.60 39.89 o 4 10 0 134.24 121.09 6.99 o 6 10 0 12.20 11.62 4.02 o 8 10 0 1.99 7.10 4.50 o 10 10 0 1801.98 1852.88 34.23 o 12 10 0 523.09 542.02 30.85 o 1 11 0 10606.84 10529.68 99.25 o 3 11 0 1592.09 1592.80 24.91 o 5 11 0 14581.30 14327.39 89.75 o 7 11 0 221.26 232.89 14.31 o 9 11 0 1025.07 992.57 26.14 o 11 11 0 1575.20 1584.21 33.57 o 0 12 0 97.75 114.66 13.24 o 2 12 0 311.38 322.34 14.23 o 4 12 0 3662.61 3557.03 70.95 o 6 12 0 14.42 12.66 5.34 o 8 12 0 2120.81 2064.57 43.90 o 1 13 0 1643.96 1587.72 50.30 o 3 13 0 4387.03 4402.61 83.26 o 5 13 0 3753.91 3857.86 78.37 o 7 13 0 1565.64 1643.57 51.74 o 0 14 0 6745.36 6746.35 99.12 o 2 14 0 1781.05 1768.38 56.03 o -17 1 1 558.51 557.42 29.38 o -15 1 1 57.37 61.13 10.31 o -13 1 1 2370.36 2362.04 61.54 o -11 1 1 2231.73 2057.93 41.75 o -9 1 1 8365.45 8341.19 55.10 o -7 1 1 4512.14 4540.51 29.65 o -5 1 1 186.29 110.57 2.75 o -3 1 1 927.27 883.05 6.74 o -1 1 1 211.89 199.60 3.53 o 1 1 1 30183.58 30983.15 67.95 o 3 1 1 7040.43 7063.17 31.70 o 5 1 1 13414.48 13267.82 46.58 o 7 1 1 126.83 114.82 4.20 o 9 1 1 2706.65 2696.14 31.95 o 11 1 1 118.47 105.39 7.42 o 13 1 1 1046.77 1084.14 24.42 o 15 1 1 874.50 931.63 26.83 o 17 1 1 5.71 15.97 11.08 o -18 2 1 1430.02 1400.57 48.08 o -16 2 1 4481.15 4499.78 102.81 o -14 2 1 2655.23 2607.33 54.56 o -12 2 1 6552.16 6413.06 76.80 o -10 2 1 0.69 12.74 1.81 o -8 2 1 3230.56 3473.85 34.65 o -6 2 1 9171.45 9147.76 49.70 o -4 2 1 5691.29 5991.67 19.40 o -2 2 1 1272.24 1278.11 6.46 o 0 2 1 9644.12 10125.54 25.60 o 2 2 1 27454.20 27986.50 91.78 o 4 2 1 865.52 1176.30 9.67 o 6 2 1 6.46 23.95 2.31 o 8 2 1 8549.96 8453.13 61.75 o 10 2 1 19651.72 19431.62 65.59 o 12 2 1 5176.40 5218.55 62.30 o 14 2 1 645.88 655.93 29.21 o 16 2 1 109.98 114.74 14.33 o -17 3 1 356.44 363.36 24.01 o -15 3 1 1479.96 1499.80 77.19 o -13 3 1 3698.45 3530.57 59.97 o -11 3 1 349.54 316.16 9.74 o -9 3 1 1313.50 1401.89 18.06 o -7 3 1 10637.77 10176.68 30.73 o -5 3 1 10809.58 12215.61 29.50 o -3 3 1 40830.54 41935.05 62.55 o -1 3 1 28352.83 28304.34 73.46 o 1 3 1 9579.36 10025.37 35.80 o 3 3 1 4270.62 3467.37 17.77 o 5 3 1 11395.96 11865.68 38.32 o 7 3 1 2321.32 2280.39 22.82 o 9 3 1 7058.31 6874.93 78.21 o 11 3 1 1753.10 1741.75 40.24 o 13 3 1 270.85 253.78 17.70 o 15 3 1 1959.82 1947.15 42.64 o -16 4 1 1092.54 1106.71 35.01 o -14 4 1 14.13 13.47 4.89 o -12 4 1 3682.61 3564.37 55.58 o -10 4 1 7205.53 7259.74 41.94 o -8 4 1 6666.88 6768.38 42.02 o -6 4 1 4873.56 4938.18 25.12 o -4 4 1 37.91 17.37 1.44 o -2 4 1 5319.73 5998.14 15.81 o 0 4 1 279.72 450.95 4.66 o 2 4 1 4725.60 5180.21 22.98 o 4 4 1 2.69 6.53 1.09 o 6 4 1 7397.65 7444.90 32.95 o 8 4 1 9785.55 9729.62 65.44 o 10 4 1 7543.45 7379.94 56.12 o 12 4 1 2237.36 2273.16 50.05 o 14 4 1 193.48 213.03 15.11 o 16 4 1 549.78 521.87 23.62 o -17 5 1 5161.06 5129.36 132.95 o -15 5 1 7.03 4.51 5.41 o -13 5 1 306.52 306.80 15.08 o -11 5 1 8753.21 8762.88 61.31 o -9 5 1 21.10 34.85 8.07 o -7 5 1 7853.58 7775.61 33.73 o -5 5 1 871.86 809.58 7.46 o -3 5 1 7446.96 7492.67 26.39 o -1 5 1 253.74 183.87 4.08 o 1 5 1 19581.57 20518.84 40.75 o 3 5 1 4398.84 4293.20 25.72 o 5 5 1 666.61 682.10 10.22 o 7 5 1 7057.00 7049.89 37.73 o 9 5 1 1025.16 970.51 30.80 o 11 5 1 23.61 29.78 3.36 o 13 5 1 6449.84 6569.73 88.12 o 15 5 1 598.15 566.63 32.93 o -16 6 1 4385.73 4513.53 87.72 o -14 6 1 126.74 111.15 13.93 o -12 6 1 13396.54 13470.25 96.64 o -10 6 1 1153.87 1221.63 24.38 o -8 6 1 4971.85 4905.02 34.29 o -6 6 1 6670.25 6629.79 28.38 o -4 6 1 814.63 886.71 11.93 o -2 6 1 42757.70 42641.37 104.89 o 0 6 1 307.30 280.18 7.16 o 2 6 1 14042.70 13748.90 47.01 o 4 6 1 6668.83 6539.58 39.76 o 6 6 1 6918.28 6675.74 63.01 o 8 6 1 9819.58 9697.10 48.20 o 10 6 1 172.85 167.90 9.73 o 12 6 1 3516.32 3547.61 69.05 o 14 6 1 536.86 547.34 30.11 o -15 7 1 9.46 7.98 8.26 o -13 7 1 183.74 196.66 17.60 o -11 7 1 47.28 52.88 5.12 o -9 7 1 3183.61 3187.36 24.99 o -7 7 1 2078.10 2021.67 23.15 o -5 7 1 150.74 155.86 5.59 o -3 7 1 6017.86 6083.86 36.25 o -1 7 1 28.74 33.89 2.42 o 1 7 1 4316.62 4394.76 46.43 o 3 7 1 64.82 58.42 4.01 o 5 7 1 283.69 280.29 8.73 o 7 7 1 1477.02 1445.81 21.02 o 9 7 1 16.59 20.65 5.16 o 11 7 1 59.91 58.35 9.55 o 13 7 1 0.07 3.69 6.83 o -14 8 1 2575.25 2475.84 63.46 o -12 8 1 63.81 75.17 7.21 o -10 8 1 3642.89 3546.94 43.36 o -8 8 1 3886.17 3844.55 33.70 o -6 8 1 5111.91 4896.10 31.18 o -4 8 1 1970.50 2104.63 23.67 o -2 8 1 15056.43 14319.35 73.96 o 0 8 1 4331.85 4458.36 32.14 o 2 8 1 1293.87 1194.39 18.09 o 4 8 1 3190.09 3234.03 30.73 o 6 8 1 944.93 960.35 18.21 o 8 8 1 1528.44 1521.68 31.97 o 10 8 1 7546.89 7600.56 61.80 o 12 8 1 1662.89 1680.12 50.97 o 14 8 1 218.59 227.30 21.58 o -13 9 1 14.80 17.35 8.92 o -11 9 1 15364.13 15207.18 132.87 o -9 9 1 1.80 10.34 4.47 o -7 9 1 1657.42 1631.08 23.63 o -5 9 1 250.64 271.04 9.28 o -3 9 1 598.44 583.18 13.00 o -1 9 1 3611.94 3438.53 19.22 o 1 9 1 3523.44 3681.21 37.46 o 3 9 1 7980.58 7629.31 89.86 o 5 9 1 1139.93 1143.05 16.65 o 7 9 1 14691.62 14419.82 141.36 o 9 9 1 41.79 39.05 6.04 o 11 9 1 33.35 39.23 7.48 o 13 9 1 3730.20 3795.77 81.74 o -12 10 1 21.88 40.40 11.69 o -10 10 1 3271.51 3209.95 40.28 o -8 10 1 730.53 753.29 21.45 o -6 10 1 784.86 754.42 18.74 o -4 10 1 3119.83 3140.59 31.65 o -2 10 1 2562.56 2587.09 27.91 o 0 10 1 2246.49 2310.24 38.53 o 2 10 1 1256.64 1264.08 27.24 o 4 10 1 165.89 193.22 10.73 o 6 10 1 3761.24 3588.62 51.46 o 8 10 1 89.69 81.81 9.74 o 10 10 1 11.36 17.56 5.22 o 12 10 1 87.81 77.25 13.76 o -11 11 1 259.25 260.95 14.19 o -9 11 1 4302.05 4169.83 47.32 o -7 11 1 82.10 87.43 9.57 o -5 11 1 407.12 372.55 16.66 o -3 11 1 1118.27 1076.15 21.32 o -1 11 1 2336.14 2296.92 39.66 o 1 11 1 307.96 269.87 17.44 o 3 11 1 14.25 16.72 4.94 o 5 11 1 6339.60 6259.29 61.59 o 7 11 1 566.02 572.00 22.35 o 9 11 1 1947.89 1925.81 38.44 o -8 12 1 63.90 70.32 8.60 o -6 12 1 0.63 8.42 7.56 o -4 12 1 1107.35 1142.62 39.55 o -2 12 1 194.84 219.17 18.03 o 0 12 1 725.70 774.48 24.78 o 2 12 1 131.48 133.98 13.56 o 4 12 1 394.21 365.57 20.42 o 6 12 1 44.98 39.76 7.20 o 8 12 1 249.78 243.52 17.68 o -7 13 1 69.01 71.66 12.89 o -5 13 1 2435.27 2442.82 134.33 o -3 13 1 1102.14 1127.64 40.99 o -1 13 1 34.82 31.09 9.29 o 1 13 1 558.58 547.44 22.25 o 3 13 1 1765.95 1818.50 58.45 o 5 13 1 2575.18 2561.41 67.74 o -2 14 1 3626.61 3630.70 71.28 o 0 14 1 371.92 379.67 17.56 o 2 14 1 1233.76 1212.20 44.96 o -18 0 2 4093.41 4142.21 114.92 o -16 0 2 3561.89 3517.60 96.79 o -14 0 2 11269.92 11064.12 156.67 o -12 0 2 1964.55 2082.60 61.20 o -10 0 2 18650.31 17599.86 275.26 o -8 0 2 33956.18 34758.09 241.60 o -6 0 2 18.44 60.32 15.70 o -4 0 2 180386.25 171985.00 221.64 o -2 0 2 975.39 916.81 13.93 o 0 0 2 41930.63 42509.36 121.65 o 2 0 2 118550.06 118898.78 192.68 o 4 0 2 2469.42 1961.04 20.55 o 6 0 2 31415.90 31706.49 138.83 o 8 0 2 22.12 46.42 15.65 o 10 0 2 24349.99 24199.54 217.89 o 12 0 2 1355.93 1335.14 35.16 o 14 0 2 21236.69 21607.72 242.01 o 16 0 2 1953.47 1958.38 79.85 o -17 1 2 138.59 156.23 16.42 o -15 1 2 1215.97 1270.69 39.72 o -13 1 2 657.64 726.83 30.71 o -11 1 2 110.18 99.54 7.43 o -9 1 2 368.01 370.55 9.96 o -7 1 2 10325.23 11119.08 62.14 o -5 1 2 2358.85 2737.40 25.84 o -3 1 2 2327.14 2481.89 25.06 o -1 1 2 41.72 59.78 3.33 o 1 1 2 163.17 151.43 2.82 o 3 1 2 60.68 19.25 2.27 o 5 1 2 6998.81 6789.95 28.93 o 7 1 2 647.48 622.68 11.23 o 9 1 2 1468.59 1414.99 21.04 o 11 1 2 3963.36 3968.36 38.27 o 13 1 2 3170.07 3114.11 62.95 o 15 1 2 6.80 -2.35 7.22 o -18 2 2 170.12 171.28 21.41 o -16 2 2 10.67 8.13 6.17 o -14 2 2 457.11 481.51 23.60 o -12 2 2 4118.67 4103.07 46.33 o -10 2 2 1859.15 1859.62 28.25 o -8 2 2 1243.13 1205.92 12.44 o -6 2 2 2130.66 2078.01 23.05 o -4 2 2 6370.42 7027.78 31.68 o -2 2 2 91.14 68.94 2.06 o 0 2 2 1845.95 2079.16 10.19 o 2 2 2 5170.32 5796.00 20.48 o 4 2 2 15072.14 15576.80 50.79 o 6 2 2 2670.98 2770.07 32.92 o 8 2 2 19.33 27.45 4.72 o 10 2 2 146.55 157.16 7.41 o 12 2 2 116.18 117.33 9.53 o 14 2 2 27.59 29.84 5.99 o 16 2 2 20.48 25.87 7.76 o -17 3 2 1463.51 1489.24 46.97 o -15 3 2 2641.29 2585.49 56.01 o -13 3 2 9559.06 9735.42 101.69 o -11 3 2 882.36 847.78 20.78 o -9 3 2 18599.01 18607.26 123.57 o -7 3 2 1766.43 1796.65 16.62 o -5 3 2 36938.07 37008.71 88.41 o -3 3 2 17543.65 16642.28 32.07 o -1 3 2 6531.70 6763.17 28.27 o 1 3 2 18049.26 17558.47 71.30 o 3 3 2 11363.88 11523.09 45.63 o 5 3 2 22389.24 22535.06 58.12 o 7 3 2 5382.00 5456.68 68.08 o 9 3 2 3941.96 3963.72 46.63 o 11 3 2 4937.98 5019.09 82.33 o 13 3 2 1931.08 1935.33 33.67 o 15 3 2 4494.66 4471.08 63.46 o -16 4 2 4836.07 4857.06 79.96 o -14 4 2 176.38 164.43 12.01 o -12 4 2 8657.85 8445.51 70.17 o -10 4 2 92.03 80.16 3.80 o -8 4 2 132.02 135.94 4.62 o -6 4 2 11930.01 11798.57 27.56 o -4 4 2 816.53 712.90 7.42 o -2 4 2 14063.45 14032.89 39.73 o 0 4 2 1532.94 1685.24 15.16 o 2 4 2 6.55 5.91 1.29 o 4 4 2 6883.88 7021.59 29.05 o 6 4 2 1529.73 1589.79 16.60 o 8 4 2 7121.80 7040.08 50.45 o 10 4 2 17.56 11.78 4.51 o 12 4 2 1602.17 1652.42 35.44 o 14 4 2 209.57 208.30 13.26 o -17 5 2 174.85 184.06 18.89 o -15 5 2 2551.94 2575.09 64.29 o -13 5 2 471.49 475.02 15.77 o -11 5 2 1063.63 1007.72 17.33 o -9 5 2 1513.75 1466.69 25.27 o -7 5 2 2026.52 2049.59 18.04 o -5 5 2 4017.54 4064.45 18.50 o -3 5 2 5760.63 5943.04 21.43 o -1 5 2 105.65 104.93 3.42 o 1 5 2 3096.10 3297.04 20.24 o 3 5 2 4532.48 4555.53 51.33 o 5 5 2 2769.61 2594.04 17.10 o 7 5 2 2142.03 2009.61 19.64 o 9 5 2 194.26 186.42 8.47 o 11 5 2 1628.02 1630.43 33.39 o 13 5 2 2232.00 2231.05 40.15 o 15 5 2 266.23 261.08 23.21 o -16 6 2 1.80 7.02 16.07 o -14 6 2 1194.02 1222.64 41.80 o -12 6 2 3959.59 3881.38 35.90 o -10 6 2 339.48 324.40 9.98 o -8 6 2 2.12 10.32 3.55 o -6 6 2 12664.26 12498.48 40.16 o -4 6 2 1114.35 1190.09 10.75 o -2 6 2 8125.29 8144.13 28.24 o 0 6 2 76.98 69.96 2.81 o 2 6 2 3398.28 3443.37 15.43 o 4 6 2 9616.72 9327.65 66.49 o 6 6 2 3861.18 3939.41 24.05 o 8 6 2 858.34 839.32 21.83 o 10 6 2 17.76 20.77 4.04 o 12 6 2 816.76 825.49 34.79 o 14 6 2 666.95 693.73 27.55 o -15 7 2 979.29 998.21 40.53 o -13 7 2 889.30 889.93 28.14 o -11 7 2 7632.01 7572.31 97.97 o -9 7 2 1865.01 1843.29 19.42 o -7 7 2 21367.91 21008.68 77.45 o -5 7 2 258.27 257.41 5.13 o -3 7 2 272.28 247.85 5.58 o -1 7 2 18869.56 18311.47 72.98 o 1 7 2 2359.92 2269.11 17.73 o 3 7 2 13215.12 12667.57 52.49 o 5 7 2 2543.96 2583.60 27.05 o 7 7 2 3063.17 3026.99 29.44 o 9 7 2 87.75 88.42 8.56 o 11 7 2 3738.33 3732.22 72.57 o 13 7 2 2274.68 2283.93 61.26 o -14 8 2 2624.43 2692.16 65.23 o -12 8 2 1126.65 1154.23 25.94 o -10 8 2 76.17 83.69 7.35 o -8 8 2 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