#------------------------------------------------------------------------------ #$Date: 2018-08-15 05:13:56 +0300 (Wed, 15 Aug 2018) $ #$Revision: 209713 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/25/2242587.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_2242587 _cell_angle_alpha 90.000 _cell_angle_beta 90.706 _cell_angle_gamma 90.000 _cell_length_a 15.6236 _cell_length_b 8.1486 _cell_length_c 17.3960 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.8274 _cod_data_source_file rz5242IIsup3.hkl _cod_data_source_block II _shelx_title ' 16Feb17_AP1_P21c_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.34 _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 2 0 0 7956.00 7309.76 532.64 o 3 0 0 9135.22 9062.23 103.77 o 4 0 0 33544.91 34638.31 348.65 o 5 0 0 2779.93 2858.34 51.46 o 6 0 0 4917.75 5108.95 86.14 o 7 0 0 5481.51 5293.86 85.97 o 8 0 0 301.71 294.67 21.33 o 9 0 0 1849.38 1685.58 47.61 o 10 0 0 1772.06 1777.79 51.24 o 11 0 0 936.15 959.09 42.84 o 12 0 0 1470.42 1592.25 52.71 o 13 0 0 164.95 176.91 24.34 o 14 0 0 3949.55 4438.26 113.93 o 15 0 0 2218.89 2419.33 94.81 o 16 0 0 969.27 1166.50 80.25 o 17 0 0 1.60 24.31 30.64 o 18 0 0 29.31 43.09 33.40 o 1 1 0 7951.31 8102.24 72.64 o 2 1 0 0.28 -1.27 1.98 o 3 1 0 99.93 86.54 6.69 o 4 1 0 0.50 3.05 2.62 o 5 1 0 1896.53 1923.73 26.34 o 6 1 0 1307.03 1249.35 22.23 o 7 1 0 533.22 606.16 20.10 o 8 1 0 630.24 557.25 21.43 o 9 1 0 450.87 417.77 19.44 o 10 1 0 2828.62 2988.26 48.97 o 11 1 0 240.04 201.36 14.21 o 12 1 0 1237.95 1362.65 42.24 o 13 1 0 565.45 523.52 30.14 o 14 1 0 640.20 543.54 33.71 o 15 1 0 729.09 739.45 40.58 o 16 1 0 413.14 454.14 33.42 o 17 1 0 0.48 -17.78 17.78 o 18 1 0 27.91 44.06 23.22 o 0 2 0 2348.07 2073.18 36.36 o 1 2 0 4734.77 4676.61 49.95 o 2 2 0 2534.17 2344.52 27.80 o 3 2 0 613.29 547.17 18.57 o 4 2 0 88.27 67.48 6.02 o 5 2 0 1009.62 865.70 21.04 o 6 2 0 5.29 19.97 4.95 o 7 2 0 2821.54 2689.82 38.07 o 8 2 0 1120.52 1128.27 25.97 o 9 2 0 2134.99 1960.15 38.08 o 10 2 0 1359.73 1315.55 31.29 o 11 2 0 724.54 734.68 33.53 o 12 2 0 99.55 105.86 14.39 o 13 2 0 2119.01 2239.70 57.03 o 14 2 0 388.73 425.97 30.88 o 15 2 0 114.71 98.14 22.53 o 16 2 0 191.64 199.53 25.79 o 17 2 0 0.17 27.67 22.61 o 18 2 0 72.06 61.90 23.55 o 1 3 0 4556.22 4127.06 44.71 o 2 3 0 2168.55 2344.19 32.90 o 3 3 0 8649.31 8764.90 78.60 o 4 3 0 258.88 195.55 11.49 o 5 3 0 1556.61 1387.90 33.06 o 6 3 0 1725.08 1587.54 43.20 o 7 3 0 339.15 356.15 17.55 o 8 3 0 1881.14 1746.81 36.07 o 9 3 0 605.94 604.08 26.51 o 10 3 0 1671.36 1653.94 41.58 o 11 3 0 1091.16 1106.10 45.39 o 12 3 0 961.00 1005.64 50.27 o 13 3 0 880.99 922.24 45.90 o 14 3 0 567.07 602.11 38.67 o 15 3 0 876.91 995.08 50.50 o 16 3 0 62.18 73.04 21.38 o 17 3 0 806.94 809.66 50.03 o 0 4 0 170.66 189.86 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25.91 o 9 1 1 3572.14 3434.19 56.10 o 10 1 1 60.75 51.56 8.27 o 11 1 1 530.30 448.79 24.77 o 12 1 1 640.61 674.40 32.12 o 13 1 1 174.23 142.88 16.37 o 14 1 1 500.41 539.75 32.74 o 15 1 1 0.83 25.26 15.26 o 16 1 1 534.69 543.66 35.69 o 17 1 1 5.23 49.95 21.66 o 18 1 1 670.82 682.22 51.16 o -18 2 1 234.69 261.90 32.18 o -17 2 1 319.70 347.34 31.56 o -16 2 1 139.69 102.94 30.38 o -15 2 1 818.43 892.31 47.40 o -14 2 1 308.34 248.11 23.67 o -13 2 1 18.27 8.15 13.15 o -12 2 1 219.98 184.79 18.12 o -11 2 1 2473.93 2593.07 50.97 o -10 2 1 171.38 124.53 11.66 o -9 2 1 237.35 250.02 14.93 o -8 2 1 3516.52 3580.96 50.50 o -7 2 1 469.49 458.05 17.46 o -6 2 1 932.01 1040.10 21.43 o -5 2 1 141.09 140.53 9.18 o -4 2 1 3626.15 3550.95 44.36 o -3 2 1 277.06 267.58 11.72 o -2 2 1 1464.27 1340.92 22.10 o -1 2 1 15914.67 16572.61 130.75 o 0 2 1 1585.19 1637.23 25.54 o 1 2 1 14.80 29.66 8.53 o 2 2 1 6030.34 6182.19 59.55 o 3 2 1 8505.93 8439.66 79.59 o 4 2 1 139.60 121.80 7.58 o 5 2 1 1704.80 1564.14 24.91 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