#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:46:04 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199049 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108068.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_2108068 _cell_angle_alpha 85.951 _cell_angle_beta 89.290 _cell_angle_gamma 65.221 _cell_length_a 8.9612 _cell_length_b 10.1111 _cell_length_c 11.5984 _exptl_crystal_F_000 487.00 _reflns_d_resolution_high 0.8203 _cod_data_source_file ps50561_150Ksup3.hkl _cod_data_source_block 1_150K _shelx_title ' Br2Py_Poly_150K_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.17 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 4183.62 -0.74 0.74 o 2 0 0 5295.62 6091.40 140.88 o 3 0 0 8266.72 8644.55 200.08 o 4 0 0 621.27 752.12 20.09 o 5 0 0 3469.08 3260.66 69.70 o 6 0 0 50.08 60.38 11.72 o 7 0 0 169.96 259.72 16.83 o 8 0 0 19.35 50.25 12.13 o 9 0 0 2313.75 2385.43 69.27 o -9 1 0 2042.06 2286.29 166.61 o -8 1 0 162.92 107.98 19.19 o -7 1 0 467.78 524.47 42.25 o -6 1 0 3329.63 3540.67 90.91 o -5 1 0 3.51 -4.84 5.99 o -4 1 0 2778.86 2819.34 52.05 o -3 1 0 133.61 166.83 6.65 o -2 1 0 1988.69 2186.86 33.09 o -1 1 0 1424.49 1553.71 23.53 o 3 1 0 10167.52 10960.18 281.76 o 4 1 0 2125.10 2509.90 57.45 o 5 1 0 1019.81 1102.88 32.68 o 6 1 0 12.46 11.43 6.13 o 7 1 0 2847.74 2889.83 73.96 o 8 1 0 88.02 90.96 13.32 o 9 1 0 1327.45 1444.15 46.55 o 10 1 0 306.18 398.49 50.40 o -9 2 0 424.06 368.31 53.00 o -8 2 0 18.66 3.70 18.64 o -7 2 0 504.37 493.73 23.81 o -6 2 0 917.48 930.57 26.53 o -5 2 0 1470.41 1429.76 30.78 o -4 2 0 833.10 965.74 20.62 o -3 2 0 573.90 628.92 14.72 o -2 2 0 2348.15 2424.95 37.44 o -1 2 0 947.52 1002.78 17.44 o 0 2 0 11478.09 13168.87 178.73 o 1 2 0 1459.57 1506.71 22.07 o 2 2 0 4694.51 5434.83 136.86 o 5 2 0 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