#------------------------------------------------------------------------------ #$Date: 2020-04-21 06:11:03 +0300 (Tue, 21 Apr 2020) $ #$Revision: 250980 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/20/2022093.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_2022093 _cell_angle_alpha 90.000 _cell_angle_beta 94.260 _cell_angle_gamma 90.000 _cell_length_a 6.9939 _cell_length_b 13.6400 _cell_length_c 11.2299 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7810 _cod_data_source_file fn33323_eb797_asup4.hkl _cod_data_source_block 3_eb797_a _shelx_title ' eb797_a.res in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 408.37 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-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 1 0 0 10220.96 10659.23 105.57 o 2 0 0 9257.80 9262.88 92.91 o 3 0 0 26910.22 27016.55 218.16 o 4 0 0 1178.75 1188.29 16.27 o 5 0 0 4021.48 3893.38 40.19 o 6 0 0 5864.01 5894.71 60.78 o 7 0 0 222.24 195.18 15.97 o 8 0 0 2005.36 2091.70 31.57 o 1 1 0 1496.46 1522.68 11.34 o 2 1 0 6530.51 6903.31 57.59 o 3 1 0 1878.50 1988.21 14.87 o 4 1 0 0.87 -1.09 1.09 o 5 1 0 214.40 197.76 4.91 o 6 1 0 5.72 5.29 2.26 o 7 1 0 246.67 217.95 7.67 o 8 1 0 55.02 48.19 4.49 o 0 2 0 58.92 51.81 4.48 o 1 2 0 10907.49 11528.09 69.88 o 2 2 0 4819.57 4871.48 25.22 o 3 2 0 16674.94 16554.07 153.43 o 4 2 0 2466.66 2432.05 16.84 o 5 2 0 2224.27 2181.91 18.84 o 6 2 0 5023.35 5036.47 36.63 o 7 2 0 241.21 211.29 7.72 o 8 2 0 1045.55 1066.95 16.61 o 1 3 0 7989.10 8525.59 45.15 o 2 3 0 3692.90 3605.97 19.52 o 3 3 0 47.11 38.23 1.93 o 4 3 0 1106.81 1060.11 9.52 o 5 3 0 1302.01 1252.93 11.30 o 6 3 0 23.87 22.11 2.65 o 7 3 0 806.51 771.12 11.84 o 8 3 0 264.20 227.61 7.74 o 0 4 0 22113.81 23547.17 246.12 o 1 4 0 4097.22 4099.57 23.63 o 2 4 0 4859.75 4855.84 27.94 o 3 4 0 7746.32 7615.08 39.70 o 4 4 0 2161.42 2194.35 16.67 o 5 4 0 5849.03 5838.60 36.00 o 6 4 0 5021.72 5042.18 41.44 o 7 4 0 239.37 227.14 7.95 o 8 4 0 1065.96 1025.06 17.03 o 1 5 0 12948.72 13185.47 69.67 o 2 5 0 11694.72 11867.65 63.84 o 3 5 0 202.25 202.99 3.80 o 4 5 0 8365.84 8486.83 47.00 o 5 5 0 920.38 876.45 12.30 o 6 5 0 1000.50 960.27 12.41 o 7 5 0 2339.58 2356.74 29.53 o 8 5 0 565.17 537.46 12.79 o 0 6 0 4250.92 4374.50 33.76 o 1 6 0 242.93 261.61 3.73 o 2 6 0 4087.21 4102.52 25.37 o 3 6 0 9373.11 9678.61 54.12 o 4 6 0 71.07 57.58 2.67 o 5 6 0 39.21 29.28 3.03 o 6 6 0 1334.05 1303.82 19.72 o 7 6 0 215.74 204.98 13.64 o 8 6 0 65.80 62.93 11.37 o 1 7 0 11549.41 11976.98 70.57 o 2 7 0 8239.97 8420.15 47.70 o 3 7 0 64.85 62.61 2.89 o 4 7 0 5707.48 5750.66 35.80 o 5 7 0 6139.23 6339.43 43.58 o 6 7 0 1.18 1.63 2.99 o 7 7 0 2283.82 2379.59 26.63 o 8 7 0 911.98 864.15 39.76 o 0 8 0 3662.45 3737.39 37.40 o 1 8 0 20.84 21.07 1.71 o 2 8 0 451.01 422.67 6.51 o 3 8 0 382.05 356.33 6.31 o 4 8 0 197.06 192.91 4.77 o 5 8 0 826.70 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23.74 o -8 3 1 605.43 574.40 11.16 o -7 3 1 33.00 19.78 3.27 o -6 3 1 1255.47 1211.61 13.84 o -5 3 1 2224.34 2159.20 17.98 o -4 3 1 0.08 1.78 0.79 o -3 3 1 1944.26 1917.79 12.31 o -2 3 1 690.33 660.31 5.32 o -1 3 1 1541.92 1579.02 11.12 o 0 3 1 5431.92 5619.10 29.97 o 1 3 1 3877.77 4004.45 22.41 o 2 3 1 105.94 87.49 2.38 o 3 3 1 5539.62 5668.70 32.52 o 4 3 1 1187.55 1103.57 9.94 o 5 3 1 239.10 208.51 5.29 o 6 3 1 804.15 756.81 10.81 o 7 3 1 546.96 503.22 14.00 o 8 3 1 58.00 44.93 5.39 o -8 4 1 263.93 234.55 9.65 o -7 4 1 2545.50 2597.50 24.03 o -6 4 1 1158.70 1135.08 13.37 o -5 4 1 2213.19 2219.53 18.49 o -4 4 1 11874.10 11964.63 65.25 o -3 4 1 8512.33 8673.83 47.64 o -2 4 1 9511.86 10057.37 54.05 o -1 4 1 14980.00 15015.97 78.40 o 0 4 1 2632.06 2661.62 14.76 o 1 4 1 8268.16 8366.77 45.06 o 2 4 1 16762.84 17187.96 99.75 o 3 4 1 515.59 468.76 5.56 o 4 4 1 4930.39 4965.74 30.74 o 5 4 1 3405.13 3402.05 26.36 o 6 4 1 227.81 208.14 6.13 o 7 4 1 2853.77 2899.62 30.19 o 8 4 1 1576.50 1647.88 22.45 o -8 5 1 1159.33 1206.36 21.45 o -7 5 1 12.26 18.98 3.77 o -6 5 1 2552.96 2538.49 22.43 o -5 5 1 4141.36 4125.42 27.41 o -4 5 1 848.45 861.48 8.29 o -3 5 1 4206.42 4114.69 25.41 o -2 5 1 12988.70 13647.05 78.68 o -1 5 1 365.13 420.22 5.79 o 0 5 1 18942.93 19671.96 105.94 o 1 5 1 7288.40 7485.64 53.78 o 2 5 1 1971.87 1960.59 13.82 o 3 5 1 12453.49 12529.95 63.26 o 4 5 1 3972.48 3913.75 23.49 o 5 5 1 318.72 297.37 5.40 o 6 5 1 4448.68 4472.51 34.09 o 7 5 1 67.81 72.31 5.67 o 8 5 1 705.60 685.02 16.30 o -8 6 1 76.46 61.23 8.49 o -7 6 1 610.21 571.28 15.15 o -6 6 1 75.29 61.21 4.64 o -5 6 1 636.98 590.60 8.82 o -4 6 1 2182.61 2095.38 16.24 o -3 6 1 461.66 514.38 7.36 o -2 6 1 1178.22 1045.08 9.02 o -1 6 1 14166.35 15041.99 79.63 o 0 6 1 2854.66 2871.52 25.76 o 1 6 1 869.56 922.37 8.17 o 2 6 1 3465.29 3460.64 22.21 o 3 6 1 79.71 77.87 2.98 o 4 6 1 2592.97 2551.47 16.93 o 5 6 1 3684.26 3663.39 25.43 o 6 6 1 43.20 36.23 4.04 o 7 6 1 274.31 262.59 9.18 o 8 6 1 474.74 463.84 13.85 o -8 7 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