#------------------------------------------------------------------------------ #$Date: 2020-05-23 07:57:44 +0300 (Sat, 23 May 2020) $ #$Revision: 252310 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108615.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_2108615 _cell_angle_alpha 90.000 _cell_angle_beta 100.140 _cell_angle_gamma 90.000 _cell_length_a 13.2340 _cell_length_b 13.1210 _cell_length_c 8.6581 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file je5028IIsup3.hkl _cod_data_source_block II _shelx_title ' in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 421.56 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 1684.45 1996.73 53.81 o 4 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1252.88 1473.94 91.20 o 10 4 0 5165.03 4962.95 199.01 o 12 4 0 2652.90 3015.30 175.92 o 14 4 0 7405.97 7265.50 368.72 o 1 5 0 723.95 696.42 48.60 o 3 5 0 29.54 110.57 34.21 o 5 5 0 7.41 35.26 34.16 o 7 5 0 1570.98 1855.31 107.25 o 9 5 0 1766.60 1675.65 105.53 o 11 5 0 128.39 268.94 68.38 o 13 5 0 2512.86 2420.77 188.99 o 0 6 0 113687.75 116074.70 1623.47 o 2 6 0 12502.17 12544.74 213.23 o 4 6 0 34450.25 34173.77 322.79 o 6 6 0 8483.98 8040.16 176.13 o 8 6 0 9413.46 8765.53 238.62 o 10 6 0 1696.12 1880.98 120.14 o 12 6 0 1813.23 2020.16 143.08 o 14 6 0 0.22 110.97 97.71 o 1 7 0 56.53 229.87 37.31 o 3 7 0 333.47 385.58 56.36 o 5 7 0 3695.96 3544.19 124.13 o 7 7 0 3.15 144.74 64.94 o 9 7 0 3980.87 3819.17 173.73 o 11 7 0 24.02 224.45 73.40 o 13 7 0 1037.82 1229.26 153.56 o 0 8 0 13596.27 12705.51 403.83 o 2 8 0 6079.00 6503.91 194.40 o 4 8 0 8941.36 8613.48 252.26 o 6 8 0 19471.20 18903.53 400.55 o 8 8 0 41597.93 41340.31 547.44 o 10 8 0 3838.81 4068.54 191.29 o 12 8 0 11788.04 11042.01 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135.53 o -13 1 1 265.74 460.12 89.03 o -11 1 1 2386.78 2237.76 140.87 o -9 1 1 26515.52 26402.04 412.14 o -7 1 1 19471.54 19800.20 315.27 o -5 1 1 24887.14 23349.93 295.26 o -3 1 1 16535.74 17206.00 238.05 o -1 1 1 1832.07 1791.66 51.75 o 1 1 1 3860.02 3967.77 71.50 o 3 1 1 43948.82 44836.21 337.57 o 5 1 1 8218.41 9628.78 136.78 o 7 1 1 2173.94 2356.95 61.86 o 9 1 1 10950.01 10446.02 154.61 o 11 1 1 8144.16 8112.76 225.72 o 13 1 1 3934.55 3680.94 218.25 o 15 1 1 5270.28 5142.31 386.41 o -14 2 1 261.83 529.12 101.09 o -12 2 1 311.45 453.32 81.63 o -10 2 1 393.22 490.48 83.24 o -8 2 1 1426.83 1504.88 85.22 o -6 2 1 11.59 201.17 42.87 o -4 2 1 109.30 204.99 27.15 o -2 2 1 241.17 202.14 21.02 o 0 2 1 55.84 59.27 16.19 o 2 2 1 21.20 87.67 21.22 o 4 2 1 493.55 592.91 30.66 o 6 2 1 156.11 202.24 30.95 o 8 2 1 1150.78 1030.22 44.95 o 10 2 1 350.17 370.94 66.57 o 12 2 1 2912.77 3024.63 185.12 o 14 2 1 60.96 198.83 111.29 o -15 3 1 126.21 314.34 116.05 o -13 3 1 2042.00 2319.88 162.95 o -11 3 1 2.82 96.52 68.03 o -9 3 1 15780.67 15421.51 337.01 o -7 3 1 5144.48 5434.15 150.49 o -5 3 1 814.08 935.01 69.34 o -3 3 1 75194.00 77263.73 672.93 o -1 3 1 67783.69 70307.88 745.36 o 1 3 1 12124.87 12239.69 150.09 o 3 3 1 29217.62 29536.80 227.21 o 5 3 1 4563.62 3936.95 93.94 o 7 3 1 5119.13 5060.71 119.82 o 9 3 1 43254.11 42735.08 427.43 o 11 3 1 1832.24 1789.17 124.00 o 13 3 1 3235.44 3675.27 252.78 o -14 4 1 664.93 827.13 114.81 o -12 4 1 1446.13 1572.13 133.55 o -10 4 1 338.33 305.44 54.93 o -8 4 1 760.95 721.66 76.16 o -6 4 1 1296.97 1245.02 72.71 o -4 4 1 502.38 672.52 42.31 o -2 4 1 312.12 382.61 32.83 o 0 4 1 88.81 153.73 26.36 o 2 4 1 404.08 615.95 54.58 o 4 4 1 813.65 688.99 41.27 o 6 4 1 1057.08 994.76 77.96 o 8 4 1 2752.46 2614.05 104.48 o 10 4 1 406.76 378.93 62.49 o 12 4 1 1024.89 1157.32 128.75 o 14 4 1 1047.59 1029.65 173.79 o -13 5 1 527.20 559.99 101.90 o -11 5 1 31169.24 30311.01 491.59 o -9 5 1 1.51 133.81 45.03 o -7 5 1 5582.95 5593.20 154.67 o -5 5 1 7490.54 7030.69 153.86 o -3 5 1 12783.05 11618.80 159.39 o -1 5 1 1504.82 1131.10 56.77 o 1 5 1 18671.35 16513.77 285.23 o 3 5 1 3166.08 2825.66 77.42 o 5 5 1 126.12 168.66 33.47 o 7 5 1 9996.62 9931.07 241.07 o 9 5 1 4698.92 4819.52 183.14 o 11 5 1 5.82 22.40 76.21 o 13 5 1 2410.91 2589.99 227.42 o -14 6 1 601.00 850.81 134.74 o -12 6 1 770.58 822.90 100.65 o -10 6 1 847.83 936.26 99.99 o -8 6 1 331.26 387.63 57.66 o -6 6 1 1169.41 1110.68 71.81 o -4 6 1 3767.07 3860.68 143.06 o -2 6 1 164.79 231.21 32.14 o 0 6 1 2457.00 2647.08 101.01 o 2 6 1 186.54 209.41 46.54 o 4 6 1 99.92 104.09 31.77 o 6 6 1 946.16 966.93 88.88 o 8 6 1 28.67 164.72 59.50 o 10 6 1 1081.64 1045.45 96.92 o 12 6 1 35.39 137.55 101.50 o -13 7 1 1021.58 1096.02 118.05 o -11 7 1 424.10 586.74 93.71 o -9 7 1 4444.75 4354.33 199.53 o -7 7 1 2608.83 2653.62 128.98 o -5 7 1 1389.20 1495.21 104.07 o -3 7 1 3881.84 4013.44 124.02 o -1 7 1 9.75 139.68 84.86 o 1 7 1 992.24 1301.19 94.58 o 3 7 1 21766.78 21848.46 357.95 o 5 7 1 10574.93 10461.77 190.96 o 7 7 1 1713.87 1888.10 117.10 o 9 7 1 479.27 520.84 81.15 o 11 7 1 1184.79 1244.15 129.26 o 13 7 1 107.51 198.92 102.96 o -12 8 1 0.01 84.04 81.14 o -10 8 1 802.22 911.28 111.71 o -8 8 1 940.19 807.55 100.89 o -6 8 1 274.72 341.98 72.39 o -4 8 1 1054.97 1130.20 97.30 o -2 8 1 876.90 999.96 71.00 o 0 8 1 482.28 469.41 69.13 o 2 8 1 307.91 293.21 47.64 o 4 8 1 0.23 102.56 49.54 o 6 8 1 321.20 375.56 89.77 o 8 8 1 468.95 595.55 82.44 o 10 8 1 2042.14 2005.15 156.40 o 12 8 1 6.92 316.67 105.88 o -11 9 1 4441.15 4546.70 229.01 o -9 9 1 2898.94 3159.12 183.69 o -7 9 1 194.04 301.47 81.86 o -5 9 1 3298.83 3381.87 171.04 o -3 9 1 520.00 571.61 75.52 o -1 9 1 11332.94 11275.73 392.07 o 1 9 1 3896.29 3854.60 171.31 o 3 9 1 38988.38 38103.76 584.62 o 5 9 1 796.08 1040.48 112.58 o 7 9 1 12506.24 12343.58 359.40 o 9 9 1 641.51 796.97 99.67 o 11 9 1 2155.74 2352.96 177.81 o -12 10 1 15.46 139.65 87.87 o -10 10 1 660.42 809.64 125.40 o -8 10 1 26.80 158.38 72.78 o -6 10 1 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160.91 59.43 o -9 3 2 16.92 121.90 54.43 o -7 3 2 11.20 31.63 35.20 o -5 3 2 11.23 84.16 32.57 o -3 3 2 14.25 96.98 26.10 o -1 3 2 590.68 591.56 37.46 o 1 3 2 846.84 733.95 44.60 o 3 3 2 11.36 45.74 29.51 o 5 3 2 698.26 888.46 49.06 o 7 3 2 927.29 923.85 58.27 o 9 3 2 651.24 693.03 79.69 o 11 3 2 849.10 1000.78 137.05 o 13 3 2 65.80 326.45 130.88 o -14 4 2 1578.04 2025.45 159.01 o -12 4 2 3430.18 3621.26 186.21 o -10 4 2 1567.95 1430.90 110.80 o -8 4 2 54681.37 54030.86 506.27 o -6 4 2 18327.85 18779.39 277.03 o -4 4 2 22753.40 24780.47 238.94 o -2 4 2 11344.20 11552.03 158.08 o 0 4 2 69402.09 68187.40 922.39 o 2 4 2 2.58 79.27 29.55 o 4 4 2 320.56 272.48 37.06 o 6 4 2 6181.28 6112.65 143.72 o 8 4 2 12383.88 12169.89 209.65 o 10 4 2 332.46 449.44 86.85 o 12 4 2 10871.58 11129.24 417.35 o 14 4 2 0.72 31.35 129.59 o -13 5 2 603.52 793.70 107.85 o -11 5 2 254.76 435.39 86.21 o -9 5 2 757.98 865.08 85.64 o -7 5 2 4131.81 4287.88 141.96 o -5 5 2 22.26 98.84 43.69 o -3 5 2 930.17 1108.81 64.64 o -1 5 2 2606.98 2583.85 68.23 o 1 5 2 529.18 523.92 38.99 o 3 5 2 1073.36 1067.67 68.07 o 5 5 2 1866.16 1635.06 113.35 o 7 5 2 20.90 202.90 63.66 o 9 5 2 142.85 167.70 64.51 o 11 5 2 22.38 82.80 91.42 o 13 5 2 164.63 137.78 115.82 o -14 6 2 461.25 806.54 125.22 o -12 6 2 783.43 949.57 119.27 o -10 6 2 6045.13 5789.92 207.16 o -8 6 2 4796.74 4744.98 171.99 o -6 6 2 2119.54 1997.12 102.13 o -4 6 2 291.20 374.46 49.42 o -2 6 2 9820.65 9432.14 169.10 o 0 6 2 1216.10 1193.43 64.76 o 2 6 2 16257.07 15902.70 229.20 o 4 6 2 215.04 302.14 53.66 o 6 6 2 19779.22 19836.90 330.60 o 8 6 2 10462.44 10996.66 275.67 o 10 6 2 713.65 892.03 116.30 o 12 6 2 4294.03 4244.69 271.97 o -13 7 2 9.71 212.38 93.64 o -11 7 2 419.32 534.19 101.32 o -9 7 2 273.49 294.47 65.81 o -7 7 2 1252.08 1148.33 120.44 o -5 7 2 1.94 106.97 48.08 o -3 7 2 908.76 1029.93 66.39 o -1 7 2 922.42 936.71 71.76 o 1 7 2 175.70 263.00 42.86 o 3 7 2 67.82 65.71 53.22 o 5 7 2 233.07 345.64 50.72 o 7 7 2 1889.82 1932.80 121.34 o 9 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