#------------------------------------------------------------------------------ #$Date: 2022-03-18 04:54:17 +0200 (Fri, 18 Mar 2022) $ #$Revision: 273774 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108947.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_2108947 _cell_angle_alpha 90.000 _cell_angle_beta 96.465 _cell_angle_gamma 90.000 _cell_length_a 8.7885 _cell_length_b 14.2600 _cell_length_c 8.0361 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8281 _cod_data_source_file xk50910.1GPa_5.5hUVsup3.hkl _cod_data_source_block 0.1GPa_5.5hUV _shelx_title ' 5.5hUV in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 49.78 _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 3 0 0 22.61 27.83 0.71 o 4 0 0 241.71 313.46 2.16 o 5 0 0 1.89 5.82 0.56 o 6 0 0 20.43 17.98 0.84 o 7 0 0 7.36 2.66 0.84 o 8 0 0 60.69 55.10 1.97 o 9 0 0 85.15 84.43 2.52 o 3 1 0 21.68 28.73 0.47 o 4 1 0 1569.10 1751.17 4.48 o 5 1 0 438.01 468.50 2.26 o 6 1 0 22.60 28.91 0.73 o 7 1 0 0.02 -0.35 0.61 o 8 1 0 30.91 30.55 2.01 o 9 1 0 9.24 12.79 0.99 o 10 1 0 0.00 -0.80 2.24 o 3 2 0 112.05 123.14 1.04 o 4 2 0 23.74 27.27 0.52 o 5 2 0 10.48 15.60 0.53 o 6 2 0 21.26 16.42 0.62 o 7 2 0 0.25 2.74 0.64 o 8 2 0 11.14 8.31 0.86 o 9 2 0 2.06 3.20 0.84 o 10 2 0 0.00 4.19 2.42 o 4 3 0 672.52 702.58 3.14 o 5 3 0 89.23 92.31 1.21 o 6 3 0 12.58 19.82 0.73 o 7 3 0 0.38 0.09 0.61 o 8 3 0 3.71 2.10 0.73 o 9 3 0 0.00 1.17 0.90 o 10 3 0 0.09 -2.43 2.43 o 6 4 0 1.72 0.48 0.72 o 7 4 0 1.12 1.07 1.01 o 8 4 0 18.36 13.43 1.53 o 9 4 0 25.90 25.99 1.95 o -10 1 1 0.22 0.65 3.35 o -9 1 1 1.76 2.81 1.74 o -8 1 1 3.60 10.64 2.13 o -7 1 1 1.93 1.18 0.51 o -6 1 1 0.05 0.27 0.42 o -5 1 1 0.48 0.54 0.33 o -4 1 1 6.99 3.75 0.26 o -3 1 1 402.39 437.04 2.40 o 2 1 1 319.39 356.58 4.47 o 3 1 1 652.37 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