#------------------------------------------------------------------------------ #$Date: 2023-03-16 05:28:11 +0200 (Thu, 16 Mar 2023) $ #$Revision: 281912 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/42/2244244.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_2244244 _cell_angle_alpha 90.000 _cell_angle_beta 102.986 _cell_angle_gamma 90.000 _cell_length_a 9.8774 _cell_length_b 12.5131 _cell_length_c 12.5392 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7893 _cod_data_source_file yz20301csup4.hkl _cod_data_source_block 1c _shelx_title ' quik_m8 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.85 _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 0 976.01 894.58 10.82 o 2 0 0 0.90 3.81 0.56 o 3 0 0 11035.83 10605.38 111.11 o 4 0 0 193.22 254.22 3.13 o 5 0 0 372.68 384.33 4.07 o 6 0 0 416.24 365.36 4.21 o 7 0 0 4096.55 4169.53 33.40 o 8 0 0 167.16 187.14 2.21 o 9 0 0 69.48 71.51 1.08 o 10 0 0 25.00 33.13 0.65 o 11 0 0 3.37 4.25 0.43 o 12 0 0 321.08 302.21 4.41 o 1 1 0 9968.99 9415.22 111.33 o 2 1 0 64.72 78.47 1.28 o 3 1 0 403.85 411.44 3.65 o 4 1 0 3490.40 3481.43 27.08 o 5 1 0 2.87 2.58 0.38 o 6 1 0 980.55 1062.13 7.32 o 7 1 0 0.96 4.55 0.29 o 8 1 0 130.32 127.04 1.09 o 9 1 0 175.05 173.20 1.57 o 10 1 0 67.29 71.30 0.74 o 11 1 0 21.60 26.78 0.43 o 12 1 0 360.11 328.86 6.79 o 0 2 0 499.05 502.23 11.94 o 1 2 0 206.59 204.02 2.06 o 2 2 0 1273.89 1273.93 11.99 o 3 2 0 3036.70 3306.84 28.15 o 4 2 0 32.31 39.33 0.73 o 5 2 0 129.66 141.27 1.79 o 6 2 0 441.56 477.74 3.26 o 7 2 0 150.17 152.83 1.23 o 8 2 0 41.66 39.51 0.58 o 9 2 0 241.53 224.46 1.68 o 10 2 0 30.42 27.33 0.47 o 11 2 0 11.31 7.86 0.30 o 12 2 0 68.48 60.02 1.13 o 1 3 0 24.60 36.93 0.77 o 2 3 0 465.22 383.56 4.05 o 3 3 0 323.77 313.13 3.55 o 4 3 0 17.77 26.92 0.69 o 5 3 0 55.36 75.87 1.40 o 6 3 0 87.08 102.98 1.04 o 7 3 0 58.08 57.16 0.68 o 8 3 0 1.71 1.50 0.29 o 9 3 0 36.54 35.59 0.54 o 10 3 0 13.97 15.25 0.39 o 11 3 0 26.71 25.52 0.47 o 0 4 0 1716.26 1484.51 21.93 o 1 4 0 1510.34 1590.79 14.37 o 2 4 0 74.38 74.66 1.65 o 3 4 0 356.51 454.85 5.36 o 4 4 0 68.28 61.97 1.09 o 5 4 0 34.50 17.94 0.50 o 6 4 0 5.70 2.67 0.26 o 7 4 0 1367.22 1350.99 7.44 o 8 4 0 1142.87 1090.39 6.30 o 9 4 0 5.84 4.62 0.31 o 10 4 0 43.60 39.68 0.66 o 11 4 0 23.87 24.65 0.52 o 1 5 0 1073.33 1072.62 10.66 o 2 5 0 232.75 162.59 2.54 o 3 5 0 1192.39 1320.28 14.71 o 4 5 0 1417.53 1327.57 13.20 o 5 5 0 1189.17 1178.31 6.13 o 6 5 0 313.59 333.25 1.93 o 7 5 0 1499.34 1464.99 8.19 o 8 5 0 1642.61 1703.15 9.90 o 9 5 0 107.59 104.49 0.99 o 10 5 0 251.59 262.54 2.14 o 11 5 0 82.43 84.48 1.15 o 0 6 0 1250.74 1192.04 27.23 o 1 6 0 83.05 104.55 1.89 o 2 6 0 24.44 24.28 1.25 o 3 6 0 461.02 442.22 6.07 o 4 6 0 1019.69 1053.24 7.46 o 5 6 0 306.63 359.01 2.14 o 6 6 0 1034.51 1064.98 5.57 o 7 6 0 428.99 440.00 2.88 o 8 6 0 344.91 355.68 2.45 o 9 6 0 542.68 552.83 4.17 o 10 6 0 28.37 29.18 0.57 o 11 6 0 31.09 26.19 0.57 o 1 7 0 214.83 203.99 3.16 o 2 7 0 418.61 440.28 7.09 o 3 7 0 264.29 266.54 2.40 o 4 7 0 1497.25 1528.69 9.60 o 5 7 0 0.52 0.41 0.25 o 6 7 0 2.46 0.64 0.27 o 7 7 0 28.01 26.14 0.47 o 8 7 0 75.21 81.23 0.93 o 9 7 0 0.23 0.35 0.35 o 10 7 0 3.61 2.61 0.39 o 0 8 0 1275.53 1175.35 11.00 o 1 8 0 281.57 292.07 2.13 o 2 8 0 69.70 81.31 0.78 o 3 8 0 230.12 210.15 1.50 o 4 8 0 16.80 8.07 0.30 o 5 8 0 214.14 215.94 1.56 o 6 8 0 1240.24 1237.53 7.37 o 7 8 0 456.25 448.12 3.23 o 8 8 0 13.85 14.36 0.43 o 9 8 0 0.88 0.75 0.40 o 10 8 0 75.49 69.88 0.93 o 1 9 0 170.17 160.18 1.23 o 2 9 0 332.48 319.43 1.97 o 3 9 0 83.26 82.90 0.74 o 4 9 0 127.65 121.03 1.00 o 5 9 0 239.31 248.98 1.71 o 6 9 0 81.24 67.10 0.65 o 7 9 0 15.06 10.22 0.42 o 8 9 0 11.78 12.74 0.43 o 9 9 0 28.33 26.93 0.58 o 10 9 0 25.52 20.17 0.87 o 0 10 0 507.94 515.03 5.43 o 1 10 0 43.62 47.83 0.66 o 2 10 0 135.05 118.95 1.10 o 3 10 0 29.85 29.71 0.52 o 4 10 0 187.00 171.44 1.40 o 5 10 0 267.15 300.42 2.27 o 6 10 0 83.39 85.21 0.91 o 7 10 0 289.45 283.09 2.95 o 8 10 0 24.04 36.13 0.82 o 9 10 0 0.63 0.37 0.63 o 1 11 0 409.34 386.64 3.17 o 2 11 0 443.41 436.74 3.06 o 3 11 0 1889.45 1827.34 11.46 o 4 11 0 554.58 496.95 3.33 o 5 11 0 93.06 87.95 0.91 o 6 11 0 38.75 40.30 0.70 o 7 11 0 72.59 62.53 1.07 o 8 11 0 7.67 8.64 0.47 o 0 12 0 243.01 245.95 3.28 o 1 12 0 330.29 317.45 3.56 o 2 12 0 705.76 667.85 4.76 o 3 12 0 152.10 152.56 1.37 o 4 12 0 198.27 195.58 1.62 o 5 12 0 13.27 13.77 0.39 o 6 12 0 11.68 12.08 0.52 o 7 12 0 27.61 23.99 0.85 o 1 13 0 183.67 188.99 1.85 o 2 13 0 116.57 120.40 1.33 o 3 13 0 304.50 292.16 2.91 o 4 13 0 459.41 469.04 4.78 o 5 13 0 79.57 78.56 1.23 o 6 13 0 12.98 13.03 0.51 o 0 14 0 1066.69 1072.04 15.51 o 1 14 0 10.64 10.54 0.42 o 2 14 0 14.40 14.10 0.44 o 3 14 0 404.04 391.11 4.82 o 4 14 0 280.29 265.82 4.51 o 5 14 0 118.68 106.61 2.35 o 1 15 0 35.80 29.53 1.12 o 2 15 0 45.74 38.26 1.03 o 3 15 0 1.93 -0.30 0.49 o -12 1 1 192.01 184.54 4.06 o -11 1 1 28.68 25.78 0.48 o -10 1 1 1.84 1.99 0.29 o -9 1 1 121.46 112.50 1.17 o -8 1 1 83.59 76.13 0.77 o -7 1 1 8.89 6.06 0.28 o -6 1 1 2370.02 2369.41 15.96 o -5 1 1 97.24 86.89 1.16 o -4 1 1 539.48 512.07 4.44 o -3 1 1 734.25 665.72 7.29 o -2 1 1 2128.63 2190.26 22.21 o -1 1 1 1.26 3.16 0.39 o 0 1 1 30.09 25.99 0.45 o 1 1 1 4785.28 4474.52 57.56 o 2 1 1 0.60 1.89 0.42 o 3 1 1 24.01 34.29 0.68 o 4 1 1 1.44 2.43 0.40 o 5 1 1 3.10 1.50 0.40 o 6 1 1 12.92 7.76 0.35 o 7 1 1 32.10 32.26 0.45 o 8 1 1 164.26 160.30 1.50 o 9 1 1 167.89 161.24 1.29 o 10 1 1 46.25 40.28 0.63 o 11 1 1 32.78 30.79 0.63 o -12 2 1 0.31 0.28 0.21 o -11 2 1 244.86 251.04 1.90 o -10 2 1 55.24 53.78 0.67 o -9 2 1 38.72 41.74 0.66 o -8 2 1 711.06 662.46 4.01 o -7 2 1 192.24 193.08 1.52 o -6 2 1 8.04 13.11 0.40 o -5 2 1 2640.95 2561.32 20.70 o -4 2 1 1017.00 933.08 7.45 o -3 2 1 396.20 405.99 4.13 o -2 2 1 8520.48 8383.15 93.52 o -1 2 1 45.30 26.09 0.80 o 0 2 1 780.74 754.17 6.60 o 1 2 1 307.75 272.69 3.33 o 2 2 1 88.99 83.76 1.23 o 3 2 1 0.06 0.41 0.42 o 4 2 1 2019.54 2025.38 14.53 o 5 2 1 2769.55 2815.25 24.62 o 6 2 1 30.90 36.33 0.52 o 7 2 1 380.46 332.08 2.19 o 8 2 1 243.84 245.78 1.78 o 9 2 1 83.10 82.02 0.79 o 10 2 1 80.13 82.15 0.87 o 11 2 1 207.22 229.33 1.98 o -12 3 1 199.85 182.68 4.67 o -11 3 1 5.19 5.25 0.28 o -10 3 1 93.47 95.64 1.03 o -9 3 1 7.57 6.99 0.32 o -8 3 1 354.52 361.33 2.24 o -7 3 1 24.36 23.87 0.42 o -6 3 1 1160.10 1135.00 6.02 o -5 3 1 1.69 0.66 0.42 o -4 3 1 624.57 643.77 5.66 o -3 3 1 552.93 531.11 5.44 o -2 3 1 45.51 30.33 1.03 o -1 3 1 11386.95 10644.68 117.99 o 0 3 1 3639.58 3561.80 33.87 o 1 3 1 11977.89 11799.96 130.82 o 2 3 1 1731.55 1574.05 14.74 o 3 3 1 3075.05 3030.24 26.78 o 4 3 1 509.47 452.25 3.88 o 5 3 1 6.22 8.04 0.52 o 6 3 1 1790.91 1760.17 9.95 o 7 3 1 634.94 579.19 3.60 o 8 3 1 12.30 10.04 0.37 o 9 3 1 638.78 663.18 4.10 o 10 3 1 49.35 50.42 0.61 o 11 3 1 39.05 35.14 0.52 o -11 4 1 98.35 98.53 0.97 o -10 4 1 31.36 34.65 0.56 o -9 4 1 747.44 774.97 4.92 o -8 4 1 195.25 184.47 1.53 o -7 4 1 63.00 54.99 0.68 o -6 4 1 98.64 103.53 0.78 o -5 4 1 489.29 494.54 4.11 o -4 4 1 1026.04 1050.15 8.32 o -3 4 1 405.13 451.70 5.11 o -2 4 1 0.62 0.96 0.64 o -1 4 1 638.85 579.92 6.36 o 0 4 1 195.94 183.46 2.57 o 1 4 1 668.81 670.64 7.34 o 2 4 1 160.78 184.84 2.86 o 3 4 1 489.89 543.91 5.74 o 4 4 1 916.25 923.58 7.78 o 5 4 1 45.59 52.45 0.67 o 6 4 1 302.37 296.02 1.99 o 7 4 1 121.99 127.44 1.08 o 8 4 1 356.64 343.68 2.38 o 9 4 1 3.60 2.67 0.31 o 10 4 1 71.66 76.16 0.85 o 11 4 1 102.10 101.43 1.63 o -11 5 1 61.17 54.22 1.08 o -10 5 1 2.93 4.40 0.30 o -9 5 1 6.68 6.54 0.39 o -8 5 1 571.10 569.98 3.67 o -7 5 1 473.84 484.79 2.81 o -6 5 1 244.38 230.78 1.37 o -5 5 1 966.83 994.41 5.56 o -4 5 1 571.26 622.18 6.14 o -3 5 1 148.86 192.26 2.33 o -2 5 1 108.77 113.13 2.05 o -1 5 1 473.94 532.29 5.65 o 0 5 1 125.87 159.56 2.70 o 1 5 1 2004.77 2053.46 17.09 o 2 5 1 675.40 717.12 6.78 o 3 5 1 67.05 90.51 1.66 o 4 5 1 148.10 131.57 1.48 o 5 5 1 200.47 205.78 1.25 o 6 5 1 288.72 300.27 1.92 o 7 5 1 20.50 16.30 0.37 o 8 5 1 283.12 289.12 1.99 o 9 5 1 1230.47 1217.72 7.58 o 10 5 1 1.16 0.16 0.30 o 11 5 1 83.70 85.22 1.36 o -11 6 1 555.50 521.07 8.10 o -10 6 1 0.53 0.60 0.29 o -9 6 1 76.40 83.19 0.97 o -8 6 1 550.76 537.13 3.62 o -7 6 1 133.29 138.82 1.05 o -6 6 1 1.99 0.85 0.25 o -5 6 1 33.62 53.62 0.52 o -4 6 1 1244.73 1250.56 10.71 o -3 6 1 210.53 241.79 3.12 o -2 6 1 61.85 26.99 1.15 o -1 6 1 2082.36 2097.75 19.92 o 0 6 1 64.87 80.51 1.60 o 1 6 1 109.42 90.42 1.76 o 2 6 1 875.38 889.85 9.97 o 3 6 1 137.67 139.62 2.47 o 4 6 1 182.26 238.38 1.61 o 5 6 1 2193.50 2149.57 10.87 o 6 6 1 750.86 743.53 4.22 o 7 6 1 667.34 697.98 4.22 o 8 6 1 560.46 542.02 3.57 o 9 6 1 126.37 127.38 1.32 o 10 6 1 120.76 111.61 1.25 o 11 6 1 86.76 78.21 2.01 o -11 7 1 172.72 131.90 3.36 o -10 7 1 388.05 385.25 4.55 o -9 7 1 257.06 262.40 2.54 o -8 7 1 72.84 68.14 0.86 o -7 7 1 350.09 347.10 2.18 o 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217.13 3.23 o -10 9 1 0.06 -0.31 0.38 o -9 9 1 0.65 0.70 0.34 o -8 9 1 112.42 115.96 1.22 o -7 9 1 6.63 6.24 0.32 o -6 9 1 1.52 2.48 0.29 o -5 9 1 194.72 189.05 1.34 o -4 9 1 37.66 38.79 0.57 o -3 9 1 222.21 196.88 1.31 o -2 9 1 14.32 16.90 0.35 o -1 9 1 143.11 149.74 1.13 o 0 9 1 23.81 29.36 0.61 o 1 9 1 1.93 2.16 0.32 o 2 9 1 170.45 155.86 1.28 o 3 9 1 0.01 0.62 0.30 o 4 9 1 346.99 341.93 2.18 o 5 9 1 0.47 0.92 0.30 o 6 9 1 10.44 8.25 0.34 o 7 9 1 5.12 5.91 0.43 o 8 9 1 6.08 5.64 0.39 o 9 9 1 25.00 23.49 0.58 o -9 10 1 20.67 21.06 0.74 o -8 10 1 33.74 34.36 0.83 o -7 10 1 82.60 90.95 1.13 o -6 10 1 26.22 19.11 0.42 o -5 10 1 14.46 19.13 0.41 o -4 10 1 6.83 3.41 0.32 o -3 10 1 192.60 154.34 1.19 o -2 10 1 556.79 539.31 3.29 o -1 10 1 112.94 109.75 0.95 o 0 10 1 272.51 254.95 1.89 o 1 10 1 919.90 950.88 5.95 o 2 10 1 371.21 369.76 2.70 o 3 10 1 37.70 23.52 0.44 o 4 10 1 224.96 199.87 1.85 o 5 10 1 508.97 530.60 3.50 o 6 10 1 22.38 21.81 0.44 o 7 10 1 0.68 1.22 0.36 o 8 10 1 153.06 162.51 3.03 o 9 10 1 77.14 67.81 1.23 o -8 11 1 1.43 4.01 0.60 o -7 11 1 79.27 76.62 1.35 o -6 11 1 437.83 423.58 3.19 o -5 11 1 49.74 65.25 0.71 o -4 11 1 117.97 129.58 1.15 o -3 11 1 43.64 43.76 0.80 o -2 11 1 1.82 4.18 0.39 o -1 11 1 40.86 40.82 0.70 o 0 11 1 652.87 637.04 4.89 o 1 11 1 1310.92 1303.09 8.61 o 2 11 1 344.75 371.15 2.67 o 3 11 1 392.40 375.66 2.70 o 4 11 1 85.93 82.92 0.85 o 5 11 1 157.63 152.70 1.39 o 6 11 1 474.92 480.30 4.21 o 7 11 1 405.01 422.56 4.31 o 8 11 1 291.50 270.73 5.16 o -7 12 1 121.04 120.40 5.20 o -6 12 1 165.30 164.75 2.79 o -5 12 1 413.98 412.63 3.56 o -4 12 1 82.40 96.36 1.22 o -3 12 1 1041.71 1099.88 7.83 o -2 12 1 36.58 35.18 0.83 o -1 12 1 58.26 58.75 0.74 o 0 12 1 23.86 21.32 0.75 o 1 12 1 161.47 175.74 1.65 o 2 12 1 450.23 453.51 3.27 o 3 12 1 75.31 84.69 0.92 o 4 12 1 77.18 71.62 0.98 o 5 12 1 47.91 50.02 0.69 o 6 12 1 6.66 6.79 0.53 o 7 12 1 82.07 75.88 1.23 o -7 13 1 50.07 38.85 1.06 o -6 13 1 119.86 125.21 2.02 o -5 13 1 81.44 83.07 1.25 o 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-3 0 2 8061.35 7513.57 105.21 o -2 0 2 37190.05 34935.70 550.86 o -1 0 2 5573.43 5298.69 118.39 o 0 0 2 694.61 659.58 12.52 o 1 0 2 3234.09 2991.24 47.61 o 2 0 2 15.75 5.75 0.76 o 3 0 2 1098.80 1229.67 16.56 o 4 0 2 9458.27 9761.80 108.23 o 5 0 2 3262.58 3389.57 33.00 o 6 0 2 80.64 63.81 1.35 o 7 0 2 2081.00 2024.29 14.95 o 8 0 2 9.47 5.40 0.43 o 9 0 2 78.60 88.36 1.26 o 10 0 2 806.80 777.88 7.06 o 11 0 2 564.61 520.62 5.73 o -12 1 2 35.61 34.83 0.68 o -11 1 2 50.93 50.27 0.60 o -10 1 2 152.78 144.16 1.22 o -9 1 2 39.13 47.80 0.63 o -8 1 2 17.24 14.35 0.38 o -7 1 2 503.33 479.86 2.95 o -6 1 2 134.99 159.61 2.13 o -5 1 2 1556.48 1607.74 13.89 o -4 1 2 1129.86 1126.80 10.53 o -3 1 2 319.39 297.86 3.38 o -2 1 2 9096.21 8744.76 71.20 o -1 1 2 4971.13 5075.28 46.25 o 0 1 2 0.21 0.41 0.44 o 1 1 2 1950.20 1911.71 18.56 o 2 1 2 5.94 7.33 0.61 o 3 1 2 207.90 236.35 2.36 o 4 1 2 842.67 803.86 6.38 o 5 1 2 3078.59 3299.61 25.19 o 6 1 2 50.87 48.30 0.57 o 7 1 2 801.09 763.19 4.41 o 8 1 2 438.59 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