#------------------------------------------------------------------------------ #$Date: 2020-08-15 08:01:07 +0300 (Sat, 15 Aug 2020) $ #$Revision: 255343 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243542.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_2243542 _cell_angle_alpha 90.000 _cell_angle_beta 107.207 _cell_angle_gamma 90.000 _cell_length_a 15.3539 _cell_length_b 12.5259 _cell_length_c 20.2511 _exptl_crystal_F_000 1544.00 _reflns_d_resolution_high 0.7457 _cod_data_source_file zl27821-Ysup7.hkl _cod_data_source_block 1-Y _shelx_title ' cmk2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 347.04 _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 0 751.19 699.79 28.13 o 2 0 0 31842.12 31872.28 495.75 o 3 0 0 1962.23 2361.40 26.19 o 4 0 0 10891.25 10377.17 106.09 o 5 0 0 6836.79 6759.36 71.21 o 6 0 0 5379.15 4884.73 54.09 o 7 0 0 324.84 332.96 13.05 o 8 0 0 16118.70 16767.56 212.09 o 9 0 0 161.03 173.33 11.51 o 10 0 0 1557.47 1533.07 27.50 o 11 0 0 2584.22 2420.19 54.02 o 12 0 0 2868.07 2943.39 42.89 o 13 0 0 84.63 55.86 15.64 o 14 0 0 963.66 964.04 29.55 o 15 0 0 827.71 763.02 30.09 o 16 0 0 1891.73 1837.52 40.34 o 17 0 0 9.55 54.64 22.08 o 18 0 0 1736.71 1799.95 49.61 o 19 0 0 1144.62 1171.79 76.28 o 1 1 0 56235.41 56455.44 343.99 o 2 1 0 207.76 247.20 3.43 o 3 1 0 4146.70 3852.68 29.50 o 4 1 0 508.17 549.89 6.76 o 5 1 0 5679.15 5110.85 35.81 o 6 1 0 3673.12 3912.73 28.75 o 7 1 0 1925.05 1652.68 16.31 o 8 1 0 146.35 135.07 5.99 o 9 1 0 12410.92 12755.48 94.99 o 10 1 0 782.34 683.22 20.51 o 11 1 0 3371.15 3263.15 31.55 o 12 1 0 705.14 682.10 17.12 o 13 1 0 1261.02 1241.07 23.10 o 14 1 0 290.32 273.13 13.78 o 15 1 0 2678.90 2551.19 62.36 o 16 1 0 189.31 178.76 17.90 o 17 1 0 630.83 645.02 23.57 o 18 1 0 1041.82 1198.99 31.93 o 19 1 0 2237.49 2506.37 74.33 o 0 2 0 39952.14 41022.57 421.49 o 1 2 0 482.48 571.76 5.79 o 2 2 0 17186.03 18990.78 116.10 o 3 2 0 13893.51 14049.36 86.58 o 4 2 0 2264.56 2259.32 17.01 o 5 2 0 1431.98 1409.28 12.83 o 6 2 0 10034.52 10281.50 69.92 o 7 2 0 3866.86 4325.52 32.33 o 8 2 0 11757.51 12298.25 84.07 o 9 2 0 847.21 864.47 14.77 o 10 2 0 2655.80 2447.11 30.05 o 11 2 0 143.05 142.33 10.06 o 12 2 0 3938.33 3648.76 35.45 o 13 2 0 539.20 521.92 17.35 o 14 2 0 1918.44 1843.00 35.05 o 15 2 0 777.05 747.98 21.21 o 16 2 0 2698.44 2448.96 32.57 o 17 2 0 220.92 218.78 19.29 o 18 2 0 1002.34 982.90 30.54 o 19 2 0 562.81 560.82 116.93 o 1 3 0 4178.60 4573.50 34.03 o 2 3 0 1375.49 1414.62 10.95 o 3 3 0 1014.27 1027.30 9.68 o 4 3 0 81.55 129.33 4.96 o 5 3 0 5849.26 5971.36 36.88 o 6 3 0 38.60 48.41 4.16 o 7 3 0 6404.89 6690.73 44.36 o 8 3 0 4.94 13.97 5.83 o 9 3 0 2401.35 2549.90 23.00 o 10 3 0 92.53 83.17 8.84 o 11 3 0 3828.02 3789.72 35.64 o 12 3 0 959.92 954.27 18.69 o 13 3 0 3397.27 3355.01 34.85 o 14 3 0 66.30 56.10 12.45 o 15 3 0 1730.86 1635.88 26.19 o 16 3 0 311.48 277.82 18.79 o 17 3 0 449.13 403.67 21.34 o 18 3 0 460.84 576.31 29.12 o 19 3 0 192.42 206.31 35.81 o 0 4 0 7274.67 7554.10 77.97 o 1 4 0 7301.95 7406.26 50.37 o 2 4 0 20.22 23.25 2.84 o 3 4 0 2220.35 2659.41 20.61 o 4 4 0 80.95 69.57 3.91 o 5 4 0 63.45 101.35 5.62 o 6 4 0 52.89 117.80 5.22 o 7 4 0 27.72 40.76 4.97 o 8 4 0 246.19 214.08 7.60 o 9 4 0 76.37 89.24 7.83 o 10 4 0 146.86 155.12 9.82 o 11 4 0 24.49 24.11 10.85 o 12 4 0 468.11 457.92 16.35 o 13 4 0 809.22 792.92 25.55 o 14 4 0 901.22 833.91 20.93 o 15 4 0 275.44 257.66 17.43 o 16 4 0 1104.41 1107.83 31.75 o 17 4 0 1.77 -5.00 16.55 o 18 4 0 349.68 352.18 25.30 o 19 4 0 71.49 153.82 50.02 o 1 5 0 9.10 8.90 3.69 o 2 5 0 131.07 144.67 5.63 o 3 5 0 65.34 63.92 4.05 o 4 5 0 115.76 124.12 4.88 o 5 5 0 2156.57 2429.72 19.32 o 6 5 0 124.42 170.27 6.44 o 7 5 0 320.19 363.34 9.60 o 8 5 0 324.50 388.80 13.77 o 9 5 0 169.34 160.71 8.57 o 10 5 0 310.59 297.27 16.13 o 11 5 0 291.30 296.78 12.27 o 12 5 0 42.07 49.51 11.91 o 13 5 0 160.09 189.54 15.95 o 14 5 0 0.09 19.08 24.42 o 15 5 0 111.73 122.74 17.18 o 16 5 0 157.12 136.80 18.77 o 17 5 0 56.20 53.51 21.70 o 18 5 0 55.71 63.78 47.52 o 0 6 0 800.40 895.11 13.76 o 1 6 0 19.75 40.59 4.76 o 2 6 0 2679.90 2693.82 22.24 o 3 6 0 122.72 100.61 5.82 o 4 6 0 351.13 400.15 8.73 o 5 6 0 893.48 1081.98 12.62 o 6 6 0 3734.11 3745.26 28.11 o 7 6 0 474.76 412.12 10.41 o 8 6 0 2640.18 2521.67 22.00 o 9 6 0 145.47 129.70 8.92 o 10 6 0 1568.19 1478.02 19.21 o 11 6 0 9.99 7.35 12.56 o 12 6 0 11.25 9.24 13.01 o 13 6 0 22.39 60.83 16.67 o 14 6 0 2655.94 2781.04 67.03 o 15 6 0 24.31 14.32 18.88 o 16 6 0 132.36 118.19 31.23 o 17 6 0 8.13 14.44 22.21 o 18 6 0 91.91 70.03 45.02 o 1 7 0 1473.43 1166.53 13.80 o 2 7 0 801.19 836.96 12.42 o 3 7 0 1155.76 1008.77 13.54 o 4 7 0 965.08 1007.38 13.97 o 5 7 0 2229.37 2422.56 21.06 o 6 7 0 0.55 12.38 7.28 o 7 7 0 1015.61 956.43 15.04 o 8 7 0 127.33 151.66 9.14 o 9 7 0 2698.86 2685.49 28.64 o 10 7 0 48.65 68.15 10.88 o 11 7 0 877.87 782.95 30.17 o 12 7 0 9.90 -10.42 15.88 o 13 7 0 1361.01 1254.46 37.54 o 14 7 0 110.61 156.14 20.03 o 15 7 0 564.35 627.03 28.89 o 16 7 0 12.75 24.79 21.67 o 17 7 0 852.91 958.11 51.73 o 0 8 0 2662.41 2334.35 34.17 o 1 8 0 3113.17 3350.48 31.97 o 2 8 0 4569.21 4663.99 36.06 o 3 8 0 418.89 493.84 11.85 o 4 8 0 2829.73 2647.41 21.52 o 5 8 0 126.58 132.08 9.62 o 6 8 0 2813.84 2704.42 25.63 o 7 8 0 195.30 178.31 9.75 o 8 8 0 76.44 93.36 12.14 o 9 8 0 6.84 12.30 12.24 o 10 8 0 68.53 64.12 22.54 o 11 8 0 15.96 26.37 25.09 o 12 8 0 428.01 459.39 22.27 o 13 8 0 75.59 101.54 18.87 o 14 8 0 1964.66 1961.78 38.30 o 15 8 0 278.21 321.36 24.09 o 16 8 0 551.30 537.70 28.67 o 17 8 0 214.98 252.62 51.27 o 1 9 0 6676.92 6546.89 53.34 o 2 9 0 3397.49 3368.55 27.78 o 3 9 0 7122.05 6904.91 56.13 o 4 9 0 5.84 27.43 9.42 o 5 9 0 4767.79 4597.50 37.75 o 6 9 0 174.08 156.81 11.33 o 7 9 0 3570.49 3595.36 35.27 o 8 9 0 36.01 44.39 12.60 o 9 9 0 1757.24 1840.17 29.57 o 10 9 0 11.27 -2.76 13.89 o 11 9 0 1087.21 1213.46 26.64 o 12 9 0 51.24 40.47 18.24 o 13 9 0 1804.09 1907.89 37.38 o 14 9 0 128.37 187.27 22.36 o 15 9 0 1881.31 2020.83 42.07 o 16 9 0 335.37 360.89 37.57 o 0 10 0 7453.25 6946.40 80.61 o 1 10 0 896.83 842.39 18.03 o 2 10 0 4323.54 4170.05 38.68 o 3 10 0 845.53 868.08 23.00 o 4 10 0 2924.57 2788.18 29.91 o 5 10 0 1171.98 1176.77 36.26 o 6 10 0 1060.64 1107.21 22.91 o 7 10 0 800.06 790.90 21.39 o 8 10 0 2620.87 2578.03 38.09 o 9 10 0 70.39 62.52 16.71 o 10 10 0 2911.38 2927.33 41.94 o 11 10 0 26.21 38.25 17.97 o 12 10 0 1721.55 1914.66 37.60 o 13 10 0 20.19 9.30 20.96 o 14 10 0 940.11 1165.50 35.49 o 15 10 0 4.53 -31.80 31.80 o 1 11 0 5966.23 5609.22 49.25 o 2 11 0 95.55 92.91 11.79 o 3 11 0 121.38 122.26 12.40 o 4 11 0 1865.02 1687.21 26.95 o 5 11 0 109.02 126.96 14.41 o 6 11 0 35.91 7.53 14.00 o 7 11 0 2871.21 2860.26 36.07 o 8 11 0 155.59 143.37 18.24 o 9 11 0 2313.14 2304.34 49.82 o 10 11 0 164.35 158.83 20.02 o 11 11 0 1866.01 1829.74 42.91 o 12 11 0 22.80 18.75 24.12 o 13 11 0 718.90 749.09 38.42 o 14 11 0 10.59 -13.76 46.27 o 0 12 0 4698.41 4270.75 72.52 o 1 12 0 432.06 397.23 15.50 o 2 12 0 4116.35 3877.05 42.94 o 3 12 0 1.14 -13.84 13.84 o 4 12 0 1710.81 1659.01 28.28 o 5 12 0 6.89 -14.70 14.70 o 6 12 0 1996.69 2084.30 31.59 o 7 12 0 857.05 800.55 25.94 o 8 12 0 1688.52 1613.31 41.52 o 9 12 0 151.90 142.04 20.50 o 10 12 0 1236.07 1235.67 32.71 o 11 12 0 3.57 12.74 24.12 o 12 12 0 1085.63 1035.93 43.14 o 13 12 0 56.91 37.52 47.52 o 1 13 0 1332.41 1243.09 26.27 o 2 13 0 322.67 251.76 20.80 o 3 13 0 794.96 766.69 23.57 o 4 13 0 108.60 124.39 17.00 o 5 13 0 532.47 549.07 25.13 o 6 13 0 34.26 52.85 17.40 o 7 13 0 1100.39 1073.33 43.50 o 8 13 0 29.80 57.43 20.62 o 9 13 0 397.77 412.55 24.64 o 10 13 0 488.52 458.06 26.10 o 11 13 0 282.08 140.06 45.02 o 12 13 0 26.23 148.82 48.77 o 0 14 0 1245.81 1178.37 43.77 o 1 14 0 231.55 209.95 20.95 o 2 14 0 77.42 67.24 17.19 o 3 14 0 71.88 51.79 17.56 o 4 14 0 142.34 176.54 18.51 o 5 14 0 108.78 75.73 21.31 o 6 14 0 378.62 356.31 21.43 o 7 14 0 273.15 254.26 25.34 o 8 14 0 7.83 9.71 21.84 o 9 14 0 6.31 30.56 26.58 o 10 14 0 52.23 73.60 34.84 o 1 15 0 181.66 182.75 22.30 o 2 15 0 42.18 14.18 20.95 o 3 15 0 25.47 29.70 21.63 o 4 15 0 39.02 75.16 19.39 o 5 15 0 25.18 8.60 19.45 o 6 15 0 6.33 5.93 22.04 o 7 15 0 9.52 24.03 30.50 o 8 15 0 195.52 211.35 48.77 o 0 16 0 6.73 -15.01 42.52 o 1 16 0 15.18 4.48 25.59 o 2 16 0 440.90 413.94 63.15 o 3 16 0 101.90 69.36 58.78 o 4 16 0 4.91 -45.02 45.02 o 5 16 0 41.56 82.54 52.52 o -19 1 1 14.90 38.00 22.64 o -18 1 1 110.57 105.44 19.41 o -17 1 1 79.77 84.39 15.47 o -16 1 1 529.50 503.63 19.36 o -15 1 1 69.61 88.66 13.00 o -14 1 1 169.14 134.53 12.34 o -13 1 1 110.53 109.47 11.25 o -12 1 1 316.87 282.97 11.64 o -11 1 1 148.37 171.57 9.69 o -10 1 1 14.86 7.27 7.34 o -9 1 1 174.17 180.18 7.92 o -8 1 1 4510.50 4766.74 35.26 o -7 1 1 2918.74 3272.84 25.20 o -6 1 1 1959.63 1919.03 16.06 o -5 1 1 5811.59 6016.44 44.71 o -4 1 1 7989.16 8576.01 67.85 o -3 1 1 2582.27 2612.11 17.32 o -2 1 1 4667.34 4690.75 29.28 o -1 1 1 4572.84 4471.93 33.92 o 0 1 1 9664.59 10357.74 63.22 o 1 1 1 964.65 851.33 6.07 o 2 1 1 2942.59 3140.66 19.06 o 3 1 1 1650.58 1500.70 13.42 o 4 1 1 8139.17 8495.37 61.50 o 5 1 1 1704.45 1636.80 14.01 o 6 1 1 2405.33 2585.11 25.00 o 7 1 1 424.82 427.12 10.10 o 8 1 1 4023.82 4290.32 35.94 o 9 1 1 1047.55 1189.89 16.83 o 10 1 1 1185.55 1113.15 17.37 o 11 1 1 75.26 76.80 9.42 o 12 1 1 737.51 698.12 17.37 o 13 1 1 126.99 124.58 11.75 o 14 1 1 43.00 43.44 11.96 o 15 1 1 7.87 18.77 13.06 o 16 1 1 6.55 4.42 14.31 o 17 1 1 9.43 32.03 15.74 o 18 1 1 16.17 -16.61 16.71 o 19 1 1 564.23 595.35 42.00 o -19 2 1 620.41 692.55 39.29 o -18 2 1 31.01 25.96 19.02 o -17 2 1 417.11 369.31 20.42 o -16 2 1 130.70 141.90 14.70 o -15 2 1 798.55 766.29 21.22 o -14 2 1 3024.27 2892.31 32.34 o -13 2 1 32.20 44.23 10.79 o -12 2 1 199.66 188.96 11.04 o -11 2 1 1428.34 1370.74 19.58 o -10 2 1 3270.40 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1521.14 28.75 o -14 3 1 1984.40 2113.10 27.79 o -13 3 1 3477.11 3373.41 39.34 o -12 3 1 649.90 655.54 17.13 o -11 3 1 1201.45 1184.57 18.89 o -10 3 1 1208.01 1090.88 17.13 o -9 3 1 831.13 849.26 13.05 o -8 3 1 5301.73 5229.78 35.80 o -7 3 1 1010.86 983.35 10.89 o -6 3 1 649.20 508.62 7.93 o -5 3 1 6167.27 6070.18 39.65 o -4 3 1 1532.19 1979.38 14.86 o -3 3 1 1155.73 1001.91 9.36 o -2 3 1 12086.08 12528.30 82.91 o -1 3 1 7932.09 7946.61 53.34 o 0 3 1 41880.70 43956.45 267.41 o 1 3 1 1555.34 1669.94 12.40 o 2 3 1 239.17 211.63 6.91 o 3 3 1 554.20 596.85 9.34 o 4 3 1 1745.84 1570.10 14.26 o 5 3 1 1730.09 1705.15 14.95 o 6 3 1 2790.44 2626.75 22.39 o 7 3 1 433.49 353.44 12.35 o 8 3 1 1709.79 1818.85 18.04 o 9 3 1 2206.95 2099.02 22.86 o 10 3 1 96.43 91.17 9.15 o 11 3 1 2071.03 2110.79 24.98 o 12 3 1 52.45 60.00 10.65 o 13 3 1 972.60 1002.25 20.68 o 14 3 1 1608.85 1573.57 28.15 o 15 3 1 131.25 127.08 14.42 o 16 3 1 463.77 464.67 19.60 o 17 3 1 855.55 893.95 28.89 o 18 3 1 488.69 452.93 26.27 o -19 4 1 772.66 767.85 70.03 o -18 4 1 287.18 314.44 27.32 o -17 4 1 754.75 807.39 28.03 o -16 4 1 23.67 27.35 16.51 o -15 4 1 1172.47 1097.10 26.76 o -14 4 1 474.22 447.47 25.49 o -13 4 1 5361.83 5241.56 47.35 o -12 4 1 604.89 636.05 17.29 o -11 4 1 4214.55 4041.30 37.49 o -10 4 1 629.79 631.43 18.29 o -9 4 1 2531.11 2493.23 27.03 o -8 4 1 2352.31 2347.98 21.40 o -7 4 1 1285.71 1095.51 12.41 o -6 4 1 6508.76 6855.24 48.17 o -5 4 1 6101.13 5905.15 39.16 o -4 4 1 6013.35 6148.38 40.15 o -3 4 1 558.61 904.40 9.45 o -2 4 1 25510.86 26077.75 182.05 o -1 4 1 30218.72 30349.35 185.24 o 0 4 1 85.78 118.55 3.56 o 1 4 1 10251.56 9828.51 61.79 o 2 4 1 2131.26 1951.91 14.93 o 3 4 1 3028.19 2789.33 24.17 o 4 4 1 5544.03 5505.39 36.51 o 5 4 1 8168.32 8391.63 54.24 o 6 4 1 13867.61 14010.14 88.34 o 7 4 1 4075.62 4068.23 29.28 o 8 4 1 4198.33 4178.16 33.01 o 9 4 1 2332.85 2294.87 22.25 o 10 4 1 2212.70 2111.99 24.27 o 11 4 1 1531.28 1435.26 21.19 o 12 4 1 1273.23 1219.82 21.10 o 13 4 1 39.11 53.61 11.99 o 14 4 1 3543.26 3585.08 57.93 o 15 4 1 405.32 421.99 19.39 o 16 4 1 151.03 202.78 18.92 o 17 4 1 198.73 201.14 20.30 o 18 4 1 1512.65 1628.25 39.89 o -18 5 1 309.10 227.20 28.85 o -17 5 1 100.75 87.40 21.85 o -16 5 1 387.18 377.43 22.74 o -15 5 1 591.82 654.28 27.49 o -14 5 1 5448.89 5217.28 54.30 o -13 5 1 685.36 710.68 22.37 o -12 5 1 2701.22 2548.59 29.01 o -11 5 1 294.10 303.16 13.16 o -10 5 1 3781.65 3688.37 31.53 o -9 5 1 1856.78 1760.03 19.23 o -8 5 1 5809.59 5826.65 48.15 o -7 5 1 2891.70 2655.77 21.39 o -6 5 1 7033.38 7027.27 46.82 o -5 5 1 2609.37 2692.04 20.76 o -4 5 1 7033.43 6901.96 48.26 o -3 5 1 4106.36 4501.23 37.15 o -2 5 1 8761.85 8520.76 58.40 o -1 5 1 10908.27 11166.61 79.76 o 0 5 1 23120.24 23074.89 133.99 o 1 5 1 1710.57 1554.56 14.70 o 2 5 1 5441.49 5250.40 34.96 o 3 5 1 10670.72 10843.63 68.86 o 4 5 1 97.50 178.03 6.43 o 5 5 1 20713.87 21940.10 145.56 o 6 5 1 1335.01 1201.66 13.14 o 7 5 1 8219.40 8097.68 53.78 o 8 5 1 3099.40 3055.12 26.66 o 9 5 1 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