#------------------------------------------------------------------------------ #$Date: 2021-10-20 05:24:37 +0300 (Wed, 20 Oct 2021) $ #$Revision: 270047 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022483.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_2022483 _cell_angle_alpha 90.000 _cell_angle_beta 90.261 _cell_angle_gamma 90.000 _cell_length_a 10.4266 _cell_length_b 6.0539 _cell_length_c 14.2168 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.7707 _cod_data_source_file yy2003Isup2.hkl _cod_data_source_block I _shelx_title ' red in P 2 1 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.05 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 4 -6 0 50.29 49.03 9.96 o 5 -6 0 23.01 21.77 7.36 o 6 -6 0 21.33 31.58 9.50 o 7 -6 0 128.39 115.78 19.60 o 8 -6 0 52.07 42.46 12.43 o 1 -5 0 78.93 70.59 4.55 o 2 -5 0 693.71 632.62 21.07 o 3 -5 0 653.54 618.01 23.17 o 4 -5 0 99.00 84.96 8.41 o 5 -5 0 486.97 470.89 49.67 o 6 -5 0 102.10 105.86 10.92 o 7 -5 0 104.56 87.30 11.07 o 8 -5 0 68.49 73.17 16.02 o 9 -5 0 42.63 44.48 13.35 o 10 -5 0 50.93 42.72 13.39 o 0 -4 0 2454.08 2383.64 74.29 o 1 -4 0 287.40 252.87 10.16 o 2 -4 0 606.21 596.47 18.00 o 3 -4 0 501.19 497.30 25.08 o 4 -4 0 11.93 10.70 2.00 o 5 -4 0 15.31 14.62 6.60 o 6 -4 0 3.58 2.81 2.49 o 7 -4 0 525.54 530.64 27.44 o 8 -4 0 270.21 281.27 20.54 o 9 -4 0 5.86 -0.19 3.85 o 10 -4 0 80.96 70.00 16.30 o 11 -4 0 25.52 23.33 10.50 o 1 -3 0 1089.93 1100.19 42.16 o 2 -3 0 924.47 888.26 20.17 o 3 -3 0 1931.08 1896.68 62.75 o 4 -3 0 473.32 416.52 15.37 o 5 -3 0 1613.85 1662.37 47.85 o 6 -3 0 277.15 246.91 19.84 o 7 -3 0 107.51 107.08 11.34 o 8 -3 0 291.79 318.12 21.27 o 9 -3 0 88.53 83.28 12.02 o 10 -3 0 105.95 91.90 19.31 o 11 -3 0 2.22 -0.20 4.01 o 12 -3 0 64.74 67.76 17.54 o 0 -2 0 9781.56 9248.95 260.37 o 1 -2 0 539.69 516.25 16.87 o 2 -2 0 547.81 522.42 14.51 o 3 -2 0 447.67 421.14 10.71 o 4 -2 0 1005.70 1049.20 25.87 o 5 -2 0 723.75 750.85 40.18 o 6 -2 0 771.47 817.79 32.35 o 7 -2 0 1333.82 1302.81 45.95 o 8 -2 0 190.04 205.34 23.14 o 9 -2 0 63.52 37.71 7.79 o 10 -2 0 372.82 385.85 37.89 o 11 -2 0 75.78 71.11 16.39 o 12 -2 0 11.49 7.61 5.50 o 1 -1 0 624.25 610.39 28.78 o 2 -1 0 3187.67 3362.40 51.01 o 3 -1 0 1383.38 1336.48 24.74 o 4 -1 0 376.81 392.16 11.68 o 5 -1 0 2723.66 2670.88 75.16 o 6 -1 0 342.33 323.48 17.92 o 7 -1 0 913.36 923.11 53.76 o 8 -1 0 192.65 165.12 18.35 o 9 -1 0 67.07 65.24 23.91 o 10 -1 0 110.76 120.58 19.39 o 11 -1 0 9.80 6.90 3.56 o 12 -1 0 63.85 66.31 16.54 o 13 -1 0 36.28 15.87 9.47 o 2 0 0 825.17 848.58 15.93 o 3 0 0 598.30 637.73 15.44 o 4 0 0 930.29 981.25 31.39 o 5 0 0 7.89 6.33 1.71 o 6 0 0 568.41 620.40 25.32 o 7 0 0 2049.82 2230.44 63.05 o 8 0 0 406.42 461.39 24.16 o 9 0 0 4.57 -0.15 3.04 o 10 0 0 758.92 722.24 51.20 o 11 0 0 406.43 373.66 37.69 o 12 0 0 7.33 -0.31 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69.73 8.76 o 2 5 0 697.29 749.04 45.77 o 3 5 0 682.72 655.13 42.84 o 8 5 0 76.80 85.39 16.56 o 0 6 0 480.68 562.88 42.28 o 1 6 0 113.56 116.38 18.50 o 2 6 0 145.53 153.46 21.16 o 3 6 0 214.65 247.49 27.59 o 4 6 0 50.57 68.66 14.74 o 8 6 0 55.28 71.91 17.80 o 1 7 0 26.74 15.60 7.31 o 2 7 0 162.91 159.99 24.06 o 3 7 0 114.70 106.40 20.03 o 4 7 0 53.93 55.15 13.97 o 5 7 0 130.51 129.80 22.89 o 6 7 0 31.90 33.80 10.61 o -8 -6 1 1.94 -0.25 4.91 o -7 -6 1 33.83 27.86 9.65 o -6 -6 1 51.60 44.26 11.69 o -5 -6 1 102.19 91.44 15.25 o -4 -6 1 18.53 21.17 7.68 o 5 -6 1 143.73 102.13 16.14 o 6 -6 1 28.61 29.17 9.20 o 7 -6 1 94.74 67.62 14.62 o 8 -6 1 114.80 65.73 14.95 o -10 -5 1 27.10 25.44 10.42 o -9 -5 1 23.44 20.10 9.21 o -8 -5 1 122.12 120.91 22.10 o -7 -5 1 344.42 327.30 32.67 o -6 -5 1 7.42 15.14 6.60 o -5 -5 1 614.71 614.90 41.36 o -4 -5 1 243.06 225.23 22.73 o -3 -5 1 52.99 47.89 8.96 o -2 -5 1 208.82 198.73 17.22 o -1 -5 1 517.85 436.24 24.48 o 0 -5 1 607.39 553.79 23.84 o 2 -5 1 493.29 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1.70 6.57 4.59 o -8 -3 1 197.38 211.56 25.67 o -7 -3 1 537.81 564.42 27.56 o -6 -3 1 16.02 14.04 2.62 o -5 -3 1 1047.10 980.43 47.91 o -4 -3 1 1993.22 2057.17 52.94 o -3 -3 1 145.45 142.49 9.10 o -2 -3 1 15.90 12.64 2.31 o -1 -3 1 542.73 557.54 16.01 o 0 -3 1 901.49 756.17 29.32 o 1 -3 1 275.13 278.24 9.52 o 2 -3 1 1870.63 1762.39 63.56 o 3 -3 1 2784.88 2630.64 60.36 o 4 -3 1 133.99 132.18 7.02 o 5 -3 1 435.73 387.45 19.05 o 6 -3 1 277.75 281.31 17.61 o 7 -3 1 69.58 61.51 8.55 o 8 -3 1 31.27 41.01 7.54 o 9 -3 1 99.62 110.65 13.81 o 10 -3 1 160.44 195.87 18.78 o 11 -3 1 31.97 30.59 8.87 o 12 -3 1 27.79 31.58 11.58 o -12 -2 1 97.36 98.44 21.33 o -11 -2 1 0.63 0.91 3.33 o -10 -2 1 304.11 342.02 35.78 o -9 -2 1 129.31 153.22 22.13 o -8 -2 1 113.55 105.26 18.56 o -7 -2 1 357.88 364.71 20.92 o -6 -2 1 819.55 853.18 40.26 o -5 -2 1 1289.79 1348.40 52.41 o -4 -2 1 46.54 53.92 4.41 o -3 -2 1 394.77 379.55 11.38 o -2 -2 1 1555.69 1422.89 29.73 o -1 -2 1 516.95 521.21 16.11 o 0 -2 1 8312.32 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10 -4 2 16.64 9.96 4.89 o 11 -4 2 4.48 5.06 3.04 o -11 -3 2 4.69 20.77 11.46 o -10 -3 2 176.99 198.75 27.79 o -9 -3 2 145.05 133.25 23.14 o -8 -3 2 460.55 444.65 37.94 o -7 -3 2 673.75 680.25 45.77 o -6 -3 2 239.12 247.80 24.70 o -5 -3 2 62.33 71.13 12.46 o -4 -3 2 967.09 1073.16 52.17 o -3 -3 2 829.29 838.43 40.33 o -2 -3 2 471.96 465.02 25.81 o -1 -3 2 60.86 64.86 7.66 o 0 -3 2 649.92 632.11 26.62 o 1 -3 2 2256.14 2407.20 74.76 o 2 -3 2 662.92 696.95 32.05 o 3 -3 2 3571.37 3480.74 78.15 o 4 -3 2 372.24 379.14 16.29 o 5 -3 2 105.30 96.76 6.90 o 6 -3 2 56.39 57.29 7.86 o 7 -3 2 236.61 268.18 18.84 o 8 -3 2 366.63 372.27 23.97 o 9 -3 2 4.73 2.05 2.90 o 10 -3 2 198.77 211.63 19.74 o 11 -3 2 63.41 69.31 11.93 o 12 -3 2 0.62 -0.28 5.52 o -12 -2 2 156.38 122.86 24.76 o -11 -2 2 22.63 14.89 7.37 o -10 -2 2 1.73 -0.20 4.05 o -9 -2 2 138.00 149.01 21.83 o -8 -2 2 333.94 350.32 32.27 o -7 -2 2 68.16 56.22 11.86 o -6 -2 2 77.51 87.15 13.87 o -5 -2 2 1667.49 1673.29 60.46 o -4 -2 2 778.69 783.12 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