#------------------------------------------------------------------------------ #$Date: 2023-04-05 14:25:03 +0300 (Wed, 05 Apr 2023) $ #$Revision: 282410 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022731.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_2022731 _cell_angle_alpha 90.000 _cell_angle_beta 99.403 _cell_angle_gamma 90.000 _cell_length_a 6.9723 _cell_length_b 20.1661 _cell_length_c 8.2818 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file zl5044IIIsup7.hkl _cod_data_source_block III _shelx_title ' MK1_81_0ma in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.84 _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 0 -26 0 41.73 95.15 74.73 o 1 -26 0 9.66 101.42 63.82 o 1 -25 0 239.80 304.39 62.15 o 2 -25 0 128.30 139.00 43.37 o 0 -24 0 153.41 238.58 71.48 o 1 -24 0 33.12 95.92 78.67 o 2 -24 0 267.25 268.87 47.23 o 3 -24 0 56.46 -24.40 71.71 o 1 -23 0 21.30 56.83 33.56 o 2 -23 0 51.85 101.13 40.55 o 3 -23 0 18.30 77.92 57.79 o 4 -23 0 29.85 112.34 32.00 o 0 -22 0 309.74 373.65 64.52 o 1 -22 0 28.85 25.88 38.29 o 2 -22 0 4.84 13.48 34.79 o 3 -22 0 120.06 154.31 41.63 o 4 -22 0 58.49 41.70 29.83 o 1 -21 0 852.47 976.13 84.94 o 2 -21 0 214.30 265.66 43.49 o 3 -21 0 105.75 149.28 41.93 o 4 -21 0 18.77 -2.00 27.09 o 5 -21 0 83.05 133.26 110.70 o 0 -20 0 82.91 184.27 51.06 o 1 -20 0 40.82 44.10 29.08 o 2 -20 0 584.54 625.60 76.12 o 3 -20 0 63.99 74.95 38.52 o 4 -20 0 21.20 -0.17 36.90 o 5 -20 0 51.13 42.22 21.94 o 1 -19 0 328.90 463.99 66.61 o 2 -19 0 323.68 358.92 64.05 o 3 -19 0 247.71 234.37 92.13 o 4 -19 0 13.74 5.79 33.19 o 5 -19 0 109.52 119.94 27.35 o 6 -19 0 44.46 78.70 100.26 o 0 -18 0 1028.57 1225.37 86.33 o 1 -18 0 33.42 37.77 24.96 o 2 -18 0 390.72 452.93 36.57 o 3 -18 0 553.90 542.09 145.05 o 4 -18 0 95.99 167.95 46.65 o 5 -18 0 68.64 50.68 54.77 o 6 -18 0 65.26 70.07 34.78 o 1 -17 0 65.38 117.82 38.06 o 2 -17 0 47.90 1.57 38.29 o 3 -17 0 248.91 206.84 97.01 o 4 -17 0 140.78 71.05 29.55 o 5 -17 0 11.58 14.68 65.68 o 6 -17 0 39.75 20.07 35.09 o 0 -16 0 103.98 110.47 36.67 o 1 -16 0 60.10 74.61 25.53 o 2 -16 0 81.07 99.77 48.97 o 3 -16 0 104.65 66.42 28.26 o 4 -16 0 218.88 190.11 35.74 o 5 -16 0 62.80 98.42 43.40 o 6 -16 0 94.53 147.43 72.18 o 7 -16 0 104.53 4.84 114.18 o 1 -15 0 246.13 271.32 26.06 o 2 -15 0 209.28 265.70 31.33 o 3 -15 0 93.41 75.29 26.28 o 4 -15 0 73.79 116.62 24.26 o 5 -15 0 103.16 75.87 30.23 o 6 -15 0 6.09 20.10 38.54 o 7 -15 0 36.05 42.33 48.89 o 0 -14 0 3327.33 3350.28 115.57 o 1 -14 0 83.55 64.84 19.31 o 2 -14 0 181.75 191.94 19.70 o 3 -14 0 115.22 114.37 40.38 o 4 -14 0 98.93 107.18 19.26 o 5 -14 0 35.69 28.96 23.56 o 6 -14 0 9.62 78.19 81.23 o 7 -14 0 30.66 0.62 47.68 o 1 -13 0 1138.04 1187.75 80.53 o 2 -13 0 187.27 220.99 18.63 o 3 -13 0 1032.03 994.79 38.83 o 4 -13 0 450.14 449.14 51.52 o 5 -13 0 168.89 172.53 55.23 o 6 -13 0 23.05 -10.86 29.71 o 7 -13 0 84.01 27.21 50.99 o 0 -12 0 7877.78 8054.50 229.29 o 1 -12 0 228.66 194.97 21.58 o 2 -12 0 405.38 412.63 21.45 o 3 -12 0 922.32 918.25 168.26 o 4 -12 0 462.99 450.27 31.56 o 5 -12 0 297.17 307.06 52.68 o 6 -12 0 6.71 -30.16 30.16 o 7 -12 0 59.70 -48.67 172.43 o 1 -11 0 1332.19 1388.26 86.33 o 2 -11 0 114.51 126.00 12.30 o 3 -11 0 125.52 103.97 17.38 o 4 -11 0 97.16 112.42 48.04 o 5 -11 0 333.95 334.88 55.00 o 6 -11 0 109.15 77.96 45.02 o 7 -11 0 43.47 92.48 243.45 o 8 -11 0 127.17 275.70 125.32 o 0 -10 0 83.07 77.98 23.67 o 1 -10 0 71.83 56.70 12.87 o 2 -10 0 93.50 109.18 34.35 o 3 -10 0 332.10 295.79 19.25 o 4 -10 0 169.88 183.94 20.95 o 5 -10 0 115.54 165.61 43.17 o 6 -10 0 254.15 214.45 63.13 o 7 -10 0 194.14 271.93 53.56 o 8 -10 0 126.64 162.69 72.77 o 1 -9 0 516.54 481.35 47.58 o 2 -9 0 555.92 539.94 32.03 o 3 -9 0 189.52 211.52 25.99 o 4 -9 0 77.19 38.66 17.14 o 5 -9 0 42.94 64.81 28.55 o 6 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o 7 -1 0 93.23 27.37 51.20 o 8 -1 0 99.67 57.26 85.87 o 1 0 0 464.64 424.83 12.94 o 2 0 0 295.06 264.44 15.38 o 3 0 0 1739.12 1780.11 44.50 o 4 0 0 429.64 426.76 25.24 o 5 0 0 144.80 227.08 81.23 o 6 0 0 29.16 24.57 38.02 o 7 0 0 72.03 97.44 126.95 o 8 0 0 0.06 -15.39 72.76 o 1 1 0 3825.69 3479.78 50.59 o 2 1 0 735.93 693.72 22.58 o 3 1 0 1458.49 1432.93 66.84 o 4 1 0 1457.36 1396.73 62.89 o 5 1 0 664.48 729.32 43.63 o 6 1 0 233.76 287.86 83.32 o 7 1 0 93.23 87.73 73.37 o 8 1 0 96.45 5.71 77.51 o 0 2 0 1654.73 1654.25 40.38 o 1 2 0 398.61 368.87 22.05 o 2 2 0 493.02 471.39 63.59 o 3 2 0 92.85 107.22 14.61 o 4 2 0 259.28 273.75 34.12 o 5 2 0 210.95 232.24 29.97 o 6 2 0 247.56 244.84 38.75 o 7 2 0 337.34 344.87 72.87 o 8 2 0 116.94 175.76 108.88 o 1 3 0 19.42 -2.47 11.39 o 2 3 0 1274.73 1160.85 42.24 o 3 3 0 500.89 499.94 35.97 o 4 3 0 205.13 196.86 23.47 o 5 3 0 199.89 226.88 43.63 o 6 3 0 325.81 325.70 48.04 o 7 3 0 181.09 175.05 67.37 o 8 3 0 287.18 276.72 113.21 o 0 4 0 1866.32 1775.86 41.31 o 1 4 0 192.25 215.52 43.17 o 2 4 0 1320.50 1249.27 26.87 o 3 4 0 1143.33 1164.30 30.82 o 4 4 0 11.58 -6.65 18.16 o 5 4 0 89.86 188.83 27.39 o 6 4 0 723.59 865.73 58.36 o 7 4 0 371.68 418.21 67.58 o 8 4 0 79.17 1.19 78.01 o 1 5 0 887.11 830.09 42.01 o 2 5 0 315.11 339.42 16.14 o 3 5 0 306.65 303.32 15.69 o 4 5 0 184.95 159.17 21.12 o 5 5 0 707.18 794.10 38.02 o 6 5 0 167.30 140.56 81.00 o 7 5 0 94.17 84.06 61.50 o 8 5 0 12.93 19.37 95.85 o 0 6 0 47020.06 45430.66 927.38 o 1 6 0 279.76 295.90 23.08 o 2 6 0 651.18 755.53 38.58 o 3 6 0 969.96 979.05 40.38 o 4 6 0 329.40 326.35 30.40 o 5 6 0 164.77 146.17 36.44 o 6 6 0 37.80 59.45 20.90 o 7 6 0 9.45 25.00 31.95 o 8 6 0 9.84 -58.94 75.83 o 1 7 0 1791.92 1727.65 53.88 o 2 7 0 364.99 402.72 42.93 o 3 7 0 960.82 977.88 61.96 o 4 7 0 640.87 578.90 36.44 o 5 7 0 847.38 873.57 52.18 o 6 7 0 87.73 122.40 43.44 o 7 7 0 40.47 46.06 62.90 o 8 7 0 7.11 16.72 71.63 o 0 8 0 8945.98 8890.91 211.66 o 1 8 0 271.92 291.05 29.63 o 2 8 0 260.34 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