#------------------------------------------------------------------------------ #$Date: 2020-11-25 07:09:49 +0200 (Wed, 25 Nov 2020) $ #$Revision: 259241 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022275.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_2022275 _cell_angle_alpha 90.000 _cell_angle_beta 100.732 _cell_angle_gamma 90.000 _cell_length_a 11.0556 _cell_length_b 9.5218 _cell_length_c 18.2923 _exptl_crystal_F_000 940.00 _reflns_d_resolution_high 0.8395 _cod_data_source_file qf30431sup2.hkl _cod_data_source_block 1 _shelx_title ' 7_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.53 _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 2 0 0 5394.40 5130.51 45.05 o 4 0 0 280.74 241.27 5.51 o 6 0 0 19592.42 19274.19 177.84 o 8 0 0 9822.81 9930.74 107.46 o 10 0 0 3.14 2.22 6.02 o 12 0 0 89.36 117.80 18.00 o 1 1 0 15.37 6.83 1.62 o 2 1 0 22.97 28.18 1.95 o 3 1 0 3411.95 3233.80 21.78 o 4 1 0 236.04 163.06 3.95 o 5 1 0 143.15 195.12 3.86 o 6 1 0 3982.38 4152.90 27.85 o 7 1 0 38.84 33.67 3.01 o 8 1 0 8.46 14.72 3.36 o 9 1 0 1495.90 1569.69 16.72 o 10 1 0 957.97 879.92 14.67 o 11 1 0 1088.44 994.60 15.67 o 12 1 0 817.25 856.47 19.91 o 0 2 0 6962.62 6598.86 80.64 o 1 2 0 12437.57 11670.41 112.01 o 2 2 0 5.38 6.20 1.75 o 3 2 0 9.66 12.31 2.25 o 4 2 0 6.77 7.59 2.26 o 5 2 0 580.53 555.87 6.04 o 6 2 0 2773.80 2787.62 19.23 o 7 2 0 4209.82 4234.87 33.08 o 8 2 0 4129.55 4040.91 33.64 o 9 2 0 1436.99 1508.22 18.30 o 10 2 0 6.55 15.63 5.45 o 11 2 0 53.54 59.42 7.61 o 12 2 0 136.37 105.68 11.20 o 1 3 0 304.62 283.45 5.38 o 2 3 0 2.04 8.74 2.16 o 3 3 0 3864.30 3988.86 24.91 o 4 3 0 25.85 41.55 2.80 o 5 3 0 2123.64 2021.49 15.66 o 6 3 0 15.00 11.12 3.10 o 7 3 0 342.97 343.40 7.59 o 8 3 0 1134.17 1093.40 15.27 o 9 3 0 174.93 214.87 9.66 o 10 3 0 5.61 13.71 6.99 o 11 3 0 1042.82 968.06 17.65 o 12 3 0 202.20 246.92 16.59 o 0 4 0 1172.01 1296.60 14.09 o 1 4 0 4066.96 3843.12 25.11 o 2 4 0 814.15 801.88 7.15 o 3 4 0 4321.84 4626.33 30.33 o 4 4 0 1082.08 1135.37 9.31 o 5 4 0 725.41 669.32 7.83 o 6 4 0 9.97 14.03 3.76 o 7 4 0 3731.45 3767.79 35.16 o 8 4 0 232.52 212.12 9.15 o 9 4 0 1492.70 1481.93 21.68 o 10 4 0 617.60 656.91 17.08 o 11 4 0 386.33 399.23 16.49 o 12 4 0 10.17 44.37 10.49 o 1 5 0 169.08 122.02 4.86 o 2 5 0 1488.58 1558.67 11.78 o 3 5 0 2013.11 1924.46 14.98 o 4 5 0 1742.72 1782.83 13.85 o 5 5 0 2800.82 2894.13 23.07 o 6 5 0 316.33 308.45 8.49 o 7 5 0 165.80 168.63 7.86 o 8 5 0 1159.34 1092.67 19.91 o 9 5 0 104.12 88.59 7.92 o 10 5 0 460.39 423.22 14.24 o 11 5 0 925.53 913.64 21.42 o 0 6 0 18.76 44.18 3.92 o 1 6 0 658.97 650.29 7.35 o 2 6 0 10.39 9.11 2.58 o 3 6 0 0.88 1.75 2.70 o 4 6 0 488.00 551.56 7.38 o 5 6 0 1161.58 1201.51 12.64 o 6 6 0 1536.05 1528.31 17.68 o 7 6 0 67.25 71.65 6.43 o 8 6 0 415.17 452.43 13.50 o 9 6 0 264.49 244.30 11.30 o 10 6 0 210.76 170.17 15.84 o 1 7 0 41.26 38.86 3.22 o 2 7 0 2874.19 2939.59 21.82 o 3 7 0 703.54 677.51 8.27 o 4 7 0 4924.17 4933.31 37.89 o 5 7 0 2.79 1.65 3.78 o 6 7 0 672.66 669.74 13.36 o 7 7 0 328.63 305.35 10.76 o 8 7 0 463.21 472.80 13.68 o 9 7 0 147.93 140.06 11.91 o 10 7 0 750.72 688.07 22.52 o 0 8 0 3677.56 3772.02 42.57 o 1 8 0 442.14 416.02 7.60 o 2 8 0 1033.82 1065.88 11.50 o 3 8 0 30.14 20.08 3.89 o 4 8 0 39.87 39.41 4.33 o 5 8 0 1012.00 1009.74 15.25 o 6 8 0 1155.12 1190.31 20.76 o 7 8 0 43.26 51.88 7.52 o 8 8 0 565.15 613.32 20.47 o 9 8 0 3.43 8.27 10.78 o 1 9 0 1318.27 1316.52 14.14 o 2 9 0 1011.34 1055.32 15.25 o 3 9 0 540.35 559.67 10.88 o 4 9 0 830.34 794.76 13.14 o 5 9 0 802.14 813.02 14.99 o 6 9 0 625.97 620.48 24.65 o 7 9 0 7.32 7.34 11.48 o 0 10 0 1219.37 1238.59 25.43 o 1 10 0 105.86 99.66 7.64 o 2 10 0 1.71 0.00 6.62 o 3 10 0 127.46 132.83 11.56 o 4 10 0 261.12 271.72 15.96 o 5 10 0 144.32 224.66 18.22 o 6 10 0 265.73 299.38 24.97 o 1 11 0 13.05 17.31 11.46 o 2 11 0 0.18 16.23 10.71 o 3 11 0 574.84 595.67 21.82 o -13 0 1 1938.14 1905.54 51.21 o -11 0 1 2021.98 2128.71 34.14 o -9 0 1 132.76 126.47 7.31 o -7 0 1 8.69 9.91 3.48 o -5 0 1 9072.16 8758.68 77.88 o -3 0 1 6901.09 6269.46 115.98 o 3 0 1 1988.42 1993.20 22.57 o 5 0 1 1788.75 1725.00 20.85 o 7 0 1 220.09 231.71 6.93 o 9 0 1 25.32 27.87 5.86 o 11 0 1 3075.24 2951.84 43.62 o -12 1 1 6.33 18.66 8.15 o -11 1 1 48.07 55.46 5.71 o -10 1 1 552.49 516.41 9.83 o -9 1 1 846.64 842.09 11.22 o -8 1 1 527.89 542.92 9.18 o -7 1 1 5017.18 4724.87 33.22 o -6 1 1 22.70 21.76 2.27 o -5 1 1 3041.18 3062.20 21.19 o -4 1 1 160.51 177.56 3.58 o -3 1 1 746.41 776.76 6.18 o -2 1 1 20572.90 19010.91 299.95 o -1 1 1 1150.92 870.75 16.06 o 1 1 1 19443.86 15997.94 397.30 o 2 1 1 196.42 237.38 4.14 o 3 1 1 372.59 393.81 6.54 o 4 1 1 8.89 5.43 1.81 o 5 1 1 4766.26 4689.06 45.15 o 6 1 1 20.84 45.01 2.56 o 7 1 1 4007.21 3889.79 30.25 o 8 1 1 215.28 191.35 5.88 o 9 1 1 1047.91 1020.10 12.87 o 10 1 1 501.05 497.20 10.81 o 11 1 1 121.11 127.06 7.78 o 12 1 1 65.62 71.98 9.52 o -12 2 1 785.20 817.64 19.28 o -11 2 1 234.65 264.59 10.28 o -10 2 1 609.66 618.06 11.80 o -9 2 1 1010.33 998.38 12.59 o -8 2 1 126.41 133.85 4.71 o -7 2 1 297.57 320.33 5.39 o -6 2 1 1197.94 1159.72 9.60 o -5 2 1 7781.60 8289.70 65.30 o -4 2 1 15934.19 15612.88 109.50 o -3 2 1 125.12 78.89 3.58 o -2 2 1 5500.22 5507.07 52.61 o -1 2 1 278.49 302.97 7.92 o 0 2 1 26.20 50.20 3.05 o 1 2 1 3171.92 3090.94 40.73 o 2 2 1 7864.18 7767.80 58.35 o 3 2 1 1443.58 1472.49 12.76 o 4 2 1 11847.85 11973.82 74.52 o 5 2 1 2246.54 2063.01 14.70 o 6 2 1 804.49 791.54 7.81 o 7 2 1 110.30 127.58 4.38 o 8 2 1 156.95 158.71 5.79 o 9 2 1 839.53 816.39 13.49 o 10 2 1 304.55 309.86 10.05 o 11 2 1 545.06 572.54 14.03 o 12 2 1 246.05 291.79 15.86 o -12 3 1 0.63 21.68 8.82 o -11 3 1 16.73 21.46 7.36 o -10 3 1 1264.13 1222.86 18.14 o -9 3 1 512.83 505.69 12.83 o -8 3 1 1608.41 1594.29 18.84 o -7 3 1 1614.97 1613.40 17.22 o -6 3 1 1228.02 1173.96 10.94 o -5 3 1 361.12 375.42 5.74 o -4 3 1 812.27 865.09 9.60 o -3 3 1 1544.28 1611.14 12.69 o -2 3 1 4127.42 4003.54 25.27 o -1 3 1 1953.62 2056.68 14.41 o 0 3 1 6493.01 5956.26 44.39 o 1 3 1 2714.20 2927.21 21.69 o 2 3 1 2757.41 2874.95 20.32 o 3 3 1 137.21 172.05 4.07 o 4 3 1 3116.34 3248.10 22.02 o 5 3 1 1050.27 1101.12 9.48 o 6 3 1 3047.46 2900.81 20.70 o 7 3 1 45.35 52.75 3.01 o 8 3 1 3161.75 3163.97 27.86 o 9 3 1 51.87 58.35 4.02 o 10 3 1 0.11 0.00 6.99 o 11 3 1 3.38 8.51 8.45 o 12 3 1 247.22 258.84 14.45 o -12 4 1 907.34 929.85 21.85 o -11 4 1 194.67 210.98 13.44 o -10 4 1 4637.00 4437.15 47.55 o -9 4 1 778.52 782.95 18.58 o -8 4 1 28.18 30.07 5.44 o -7 4 1 97.48 108.69 5.71 o -6 4 1 1416.21 1364.14 14.55 o -5 4 1 3216.65 3486.48 25.56 o -4 4 1 8700.52 9008.87 57.12 o -3 4 1 3239.17 3567.72 23.89 o -2 4 1 58.41 40.54 2.48 o -1 4 1 129.86 158.03 4.02 o 0 4 1 4178.57 4400.03 28.59 o 1 4 1 1212.96 1315.01 10.07 o 2 4 1 6384.06 6392.06 50.23 o 3 4 1 0.95 2.45 2.34 o 4 4 1 9482.28 9689.37 64.53 o 5 4 1 29.96 36.92 3.22 o 6 4 1 106.97 106.81 5.00 o 7 4 1 403.05 422.72 10.00 o 8 4 1 6190.27 6191.10 57.65 o 9 4 1 8.74 21.18 7.23 o 10 4 1 3946.96 3857.37 40.69 o 11 4 1 4.88 14.67 9.15 o -11 5 1 128.95 137.23 18.40 o -10 5 1 394.96 418.23 19.75 o -9 5 1 1464.13 1389.88 21.35 o -8 5 1 2451.19 2460.53 27.08 o -7 5 1 551.03 561.82 10.50 o -6 5 1 645.16 594.82 10.09 o -5 5 1 640.35 668.13 8.78 o -4 5 1 302.68 350.16 5.11 o -3 5 1 1204.06 1215.69 10.70 o -2 5 1 3359.99 3330.22 22.71 o -1 5 1 1151.18 1050.20 8.94 o 0 5 1 1830.09 1820.64 15.07 o 1 5 1 3163.83 3322.85 23.24 o 2 5 1 1615.24 1779.53 13.97 o 3 5 1 257.63 292.52 4.87 o 4 5 1 581.58 508.26 6.17 o 5 5 1 535.02 558.99 7.08 o 6 5 1 1693.95 1693.25 18.93 o 7 5 1 2382.86 2409.20 25.40 o 8 5 1 135.89 111.62 8.49 o 9 5 1 9.53 22.58 7.26 o 10 5 1 1.62 22.06 8.08 o 11 5 1 16.59 45.12 10.28 o -11 6 1 491.99 559.74 19.91 o -10 6 1 3.71 8.90 8.71 o -9 6 1 503.74 481.46 14.32 o -8 6 1 631.96 641.96 14.22 o -7 6 1 89.19 96.70 6.59 o -6 6 1 12.19 7.56 4.68 o -5 6 1 659.89 638.28 8.44 o -4 6 1 1107.62 1066.71 11.32 o -3 6 1 3191.81 3115.55 22.89 o -2 6 1 902.47 945.51 8.61 o -1 6 1 396.25 426.22 5.74 o 0 6 1 11.90 2.22 2.46 o 1 6 1 1925.03 1995.94 14.32 o 2 6 1 2314.43 2328.24 17.21 o 3 6 1 4095.65 4072.01 29.38 o 4 6 1 1014.17 979.67 10.74 o 5 6 1 1024.43 1046.44 11.90 o 6 6 1 331.38 320.44 9.86 o 7 6 1 8.84 2.47 6.38 o 8 6 1 420.35 430.28 13.69 o 9 6 1 1440.91 1277.41 22.94 o 10 6 1 807.43 843.83 23.19 o -10 7 1 184.84 175.68 15.45 o -9 7 1 762.75 843.57 19.07 o -8 7 1 33.74 33.32 7.45 o -7 7 1 1740.61 1753.79 21.77 o -6 7 1 35.00 25.39 5.57 o -5 7 1 481.83 430.07 8.67 o -4 7 1 18.09 17.53 3.47 o -3 7 1 11.48 12.57 2.99 o -2 7 1 195.85 213.41 5.54 o -1 7 1 2144.79 2086.59 17.56 o 0 7 1 54.52 61.36 3.34 o 1 7 1 475.24 448.39 6.65 o 2 7 1 30.99 24.88 3.07 o 3 7 1 540.71 548.33 7.96 o 4 7 1 3.14 6.82 3.43 o 5 7 1 291.58 297.26 7.18 o 6 7 1 283.73 274.18 10.08 o 7 7 1 1718.82 1732.98 28.48 o 8 7 1 5.89 2.66 7.65 o 9 7 1 146.23 155.58 11.22 o 10 7 1 10.62 36.32 9.95 o -9 8 1 359.82 378.02 21.45 o -8 8 1 9.12 20.86 7.57 o -7 8 1 29.65 40.55 7.16 o -6 8 1 15.37 13.50 7.34 o -5 8 1 1692.61 1615.75 20.84 o -4 8 1 559.50 535.33 8.29 o -3 8 1 2614.33 2654.18 22.62 o -2 8 1 35.13 27.88 3.81 o -1 8 1 260.39 250.56 7.49 o 0 8 1 523.52 522.59 8.62 o 1 8 1 4189.18 4125.54 30.52 o 2 8 1 6.01 3.34 3.70 o 3 8 1 2272.44 2279.00 18.55 o 4 8 1 714.02 691.49 10.97 o 5 8 1 1269.25 1301.50 16.49 o 6 8 1 1.83 11.98 6.86 o 7 8 1 191.58 217.28 11.35 o 8 8 1 1.16 2.33 8.62 o 9 8 1 792.95 835.93 30.57 o -7 9 1 528.78 561.32 20.98 o -6 9 1 527.60 565.50 17.42 o -5 9 1 16.26 42.84 7.49 o -4 9 1 2.69 0.00 4.86 o -3 9 1 54.85 53.22 5.25 o -2 9 1 733.88 754.30 14.32 o -1 9 1 39.08 51.84 5.09 o 0 9 1 1596.09 1592.20 17.01 o 1 9 1 785.15 780.75 15.42 o 2 9 1 1.95 0.00 5.10 o 3 9 1 8.84 5.65 5.08 o 4 9 1 70.39 58.85 5.76 o 5 9 1 150.94 177.87 11.64 o 6 9 1 161.26 188.11 13.98 o 7 9 1 830.40 889.36 23.69 o -6 10 1 558.34 589.19 24.75 o -5 10 1 1446.59 1431.52 25.70 o -4 10 1 1469.13 1537.18 27.29 o -3 10 1 315.38 328.17 12.12 o -2 10 1 270.56 262.29 10.59 o -1 10 1 60.24 59.31 6.84 o 0 10 1 11.49 3.19 7.46 o 1 10 1 19.01 4.64 8.46 o 2 10 1 871.68 885.87 15.17 o 3 10 1 204.61 206.06 11.28 o 4 10 1 1163.89 1163.62 25.57 o 5 10 1 230.46 244.11 13.91 o -3 11 1 85.55 88.94 14.96 o -2 11 1 508.21 548.41 21.32 o -1 11 1 3.73 4.23 10.27 o 0 11 1 866.51 856.09 20.32 o 1 11 1 83.71 85.12 10.41 o 2 11 1 112.84 130.31 14.83 o -12 0 2 256.81 272.37 16.54 o -10 0 2 1542.47 1511.12 28.22 o -8 0 2 10410.20 10380.23 111.52 o -6 0 2 1615.73 1611.65 17.50 o -4 0 2 970.85 1059.05 12.11 o 2 0 2 837.64 815.96 25.38 o 4 0 2 5214.27 4924.22 47.83 o 6 0 2 3126.44 3004.13 29.86 o 8 0 2 3684.42 3657.11 44.03 o 10 0 2 1337.82 1241.29 25.11 o 12 0 2 1265.09 1278.64 29.84 o -13 1 2 155.52 120.50 12.96 o -12 1 2 2171.74 2114.08 34.20 o -11 1 2 30.82 38.60 5.43 o -10 1 2 705.80 690.57 11.02 o -9 1 2 91.21 102.14 4.76 o -8 1 2 837.11 858.09 10.54 o -7 1 2 12.46 15.74 2.46 o -6 1 2 1712.53 1617.11 12.36 o -5 1 2 4875.78 5078.69 33.46 o -4 1 2 5131.94 4654.55 30.62 o -3 1 2 6901.61 6547.62 44.49 o -2 1 2 3422.21 3486.08 20.98 o -1 1 2 50.40 49.17 1.43 o 0 1 2 6288.27 5686.67 72.49 o 1 1 2 10915.66 10798.61 98.93 o 2 1 2 122.47 144.72 11.23 o 3 1 2 1457.44 1476.30 12.93 o 4 1 2 3887.14 3682.79 24.34 o 5 1 2 51.30 58.58 3.04 o 6 1 2 64.75 85.93 3.43 o 7 1 2 18.32 19.68 3.04 o 8 1 2 1751.47 1728.75 17.21 o 9 1 2 2194.91 2076.50 21.15 o 10 1 2 72.51 103.97 6.18 o 11 1 2 289.47 289.40 10.66 o 12 1 2 273.64 251.97 14.42 o -12 2 2 2.88 24.11 8.31 o -11 2 2 91.05 93.68 7.32 o -10 2 2 386.68 347.52 9.43 o -9 2 2 6403.60 6371.52 50.96 o -8 2 2 1234.55 1207.17 12.03 o -7 2 2 507.57 541.16 6.66 o -6 2 2 66.65 63.67 2.42 o -5 2 2 29.79 22.54 2.43 o -4 2 2 477.96 443.06 5.26 o -3 2 2 10755.71 9884.79 70.65 o -2 2 2 618.78 600.51 5.82 o -1 2 2 10790.25 10284.13 96.83 o 0 2 2 4602.43 4607.93 38.55 o 1 2 2 9736.87 9552.67 82.14 o 2 2 2 1571.84 1724.20 12.08 o 3 2 2 1594.80 1668.63 16.22 o 4 2 2 2114.01 1943.68 13.70 o 5 2 2 879.85 791.04 7.62 o 6 2 2 5017.58 5047.31 33.59 o 7 2 2 2387.00 2436.11 21.09 o 8 2 2 1155.18 1200.88 14.49 o 9 2 2 177.27 196.95 7.31 o 10 2 2 67.23 57.02 5.72 o 11 2 2 356.04 370.14 13.22 o 12 2 2 386.53 395.57 23.07 o -12 3 2 84.14 80.24 9.17 o -11 3 2 1614.96 1550.18 27.93 o -10 3 2 1.41 20.74 6.47 o -9 3 2 340.19 342.90 11.91 o -8 3 2 1102.28 1119.44 14.29 o -7 3 2 2686.73 2664.56 24.19 o -6 3 2 1.66 1.40 2.73 o -5 3 2 1755.09 1634.97 13.39 o -4 3 2 24.47 48.75 2.99 o -3 3 2 12624.96 11883.33 77.70 o -2 3 2 3537.71 3635.33 24.35 o -1 3 2 428.15 450.09 5.59 o 0 3 2 727.51 887.01 7.14 o 1 3 2 255.87 287.90 4.93 o 2 3 2 14.51 26.57 1.87 o 3 3 2 6524.83 6171.10 39.43 o 4 3 2 964.20 1004.45 8.86 o 5 3 2 1685.83 1888.47 14.33 o 6 3 2 149.43 140.81 3.90 o 7 3 2 255.70 260.55 5.85 o 8 3 2 247.53 256.11 6.35 o 9 3 2 1398.46 1433.51 17.50 o 10 3 2 1.50 9.26 7.61 o 11 3 2 561.27 547.28 15.02 o 12 3 2 168.09 213.45 16.16 o -12 4 2 14.09 18.85 11.44 o -11 4 2 84.93 80.62 10.47 o -10 4 2 377.56 388.78 12.48 o -9 4 2 1660.62 1846.42 30.31 o -8 4 2 0.60 0.00 5.11 o -7 4 2 2429.08 2417.49 26.40 o -6 4 2 10.53 13.51 3.85 o -5 4 2 61.07 83.70 3.87 o -4 4 2 80.91 105.02 2.85 o -3 4 2 1756.55 1625.37 11.85 o -2 4 2 104.13 112.33 3.63 o -1 4 2 2602.96 2335.82 16.15 o 0 4 2 111.21 127.93 3.17 o 1 4 2 8257.56 8272.98 70.95 o 2 4 2 3582.75 3886.29 26.51 o 3 4 2 2520.63 2762.53 18.80 o 4 4 2 529.56 535.11 6.06 o 5 4 2 6880.20 6722.56 44.82 o 6 4 2 6.26 5.55 2.20 o 7 4 2 2863.98 2911.13 30.91 o 8 4 2 562.21 592.55 13.61 o 9 4 2 277.83 267.79 12.39 o 10 4 2 249.93 289.33 12.27 o 11 4 2 1278.60 1260.70 24.34 o -11 5 2 1564.79 1583.45 28.20 o -10 5 2 116.88 130.47 10.69 o -9 5 2 89.49 105.00 9.22 o -8 5 2 49.28 47.42 6.55 o -7 5 2 300.21 310.98 9.07 o -6 5 2 897.74 912.69 12.08 o -5 5 2 4842.42 4900.24 39.80 o -4 5 2 89.71 67.32 2.84 o -3 5 2 2567.34 2622.77 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