#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:44:23 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199048 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108065.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_2108065 _cell_angle_alpha 90.000 _cell_angle_beta 92.427 _cell_angle_gamma 90.000 _cell_length_a 11.4334 _cell_length_b 11.5250 _cell_length_c 18.7900 _exptl_crystal_F_000 1816.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file bp5092compound_3sup4.hkl _cod_data_source_block compound_3 _shelx_title ' na_u_cr_o_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 866.90 _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 24129.34 24638.06 513.50 o 2 0 0 7183.34 5389.60 289.74 o 3 0 0 5224.66 5190.34 239.45 o 4 0 0 341407.97 359134.78 11716.33 o 5 0 0 2758.83 3561.18 464.29 o 6 0 0 55839.89 56940.86 1473.02 o 7 0 0 58421.23 54316.11 1339.47 o 8 0 0 36277.84 33769.21 976.19 o 9 0 0 18316.66 19496.58 728.56 o 10 0 0 44204.98 43283.17 1261.49 o 11 0 0 67902.98 64495.99 3740.39 o 12 0 0 14.80 -508.71 508.49 o 13 0 0 37399.58 36623.48 1270.71 o 14 0 0 5448.69 6487.03 627.91 o 15 0 0 18318.71 16292.84 927.41 o 1 1 0 4678.27 4576.27 84.51 o 2 1 0 15157.48 19251.27 280.26 o 3 1 0 59655.94 61386.16 924.03 o 4 1 0 26722.51 28420.36 506.52 o 5 1 0 3572.48 3223.11 166.97 o 6 1 0 977.12 959.63 129.57 o 7 1 0 35337.37 33929.76 668.14 o 8 1 0 16949.24 17545.51 581.64 o 9 1 0 13174.50 13644.66 430.85 o 10 1 0 542.23 345.88 168.21 o 11 1 0 1032.84 1363.58 304.44 o 12 1 0 1906.61 1661.84 253.64 o 13 1 0 5685.93 5280.18 386.14 o 14 1 0 893.89 631.84 257.54 o 15 1 0 1978.52 1663.74 320.94 o 0 2 0 35877.07 35616.52 718.11 o 1 2 0 2243.57 2516.21 101.38 o 2 2 0 17760.20 18039.30 276.56 o 3 2 0 40184.89 42327.25 671.74 o 4 2 0 3929.30 3140.93 164.58 o 5 2 0 5800.99 7157.54 245.11 o 6 2 0 11822.34 11939.13 324.04 o 7 2 0 24165.48 23414.86 520.05 o 8 2 0 14270.28 13502.70 401.28 o 9 2 0 523.05 380.66 156.03 o 10 2 0 4822.47 5280.15 429.99 o 11 2 0 12443.48 10864.92 442.14 o 12 2 0 9750.79 9401.17 450.15 o 13 2 0 4659.14 4518.04 361.64 o 14 2 0 696.28 869.94 277.08 o 1 3 0 3879.54 4710.76 160.81 o 2 3 0 425511.81 431067.16 5921.49 o 3 3 0 8296.52 8017.36 204.00 o 4 3 0 96336.41 102338.32 1522.95 o 5 3 0 30010.45 29373.97 550.63 o 6 3 0 62914.27 62329.08 1034.98 o 7 3 0 230.47 324.47 119.18 o 8 3 0 41304.35 40269.26 789.37 o 9 3 0 44909.85 43398.23 862.21 o 10 3 0 745.35 751.97 183.13 o 11 3 0 12906.27 12936.75 484.10 o 12 3 0 13480.48 13413.08 514.43 o 13 3 0 21064.00 20130.04 678.09 o 14 3 0 3368.66 3766.00 344.08 o 0 4 0 9021.39 9848.04 309.57 o 1 4 0 87344.77 82655.28 2257.28 o 2 4 0 4149.72 4549.00 195.82 o 3 4 0 32794.59 34803.77 589.27 o 4 4 0 1171.50 1195.15 117.12 o 5 4 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