#------------------------------------------------------------------------------ #$Date: 2022-01-01 06:19:30 +0200 (Sat, 01 Jan 2022) $ #$Revision: 271667 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108908.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_2108908 _cell_angle_alpha 90.000 _cell_angle_beta 99.706 _cell_angle_gamma 90.000 _cell_length_a 5.1374 _cell_length_b 10.3047 _cell_length_c 13.9349 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8397 _cod_data_source_file xk50860.12GPasup3.hkl _cod_data_source_block 0.12GPa _shelx_title ' new in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.47 _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 2170.28 2083.45 72.60 o 1 1 0 6041.62 6130.91 16.35 o 2 1 0 751.76 777.30 10.72 o 3 1 0 509.97 471.47 14.15 o 1 2 0 301.03 337.06 6.84 o 2 2 0 1444.62 1558.57 14.07 o 3 2 0 132.62 139.44 5.29 o 4 2 0 25.68 34.32 6.83 o 2 3 0 90.80 97.75 4.11 o 3 3 0 131.55 121.32 4.53 o 4 3 0 85.59 108.52 7.22 o 5 3 0 0.02 -5.90 7.71 o 2 4 0 222.40 214.86 15.66 o 3 4 0 180.94 189.97 6.34 o 4 4 0 26.49 22.17 3.87 o 5 4 0 50.82 49.97 6.92 o 3 5 0 29.46 34.39 4.68 o 4 5 0 1.14 -1.25 3.75 o 5 5 0 10.29 9.13 4.96 o 4 6 0 12.86 12.53 4.89 o 5 6 0 0.12 10.25 5.69 o -3 1 1 251.17 245.78 11.81 o -2 1 1 82.62 91.29 4.72 o -1 1 1 14.27 18.54 0.73 o 1 1 1 1730.24 1608.73 13.15 o 2 1 1 86.90 97.76 3.11 o 3 1 1 6.70 7.06 2.86 o -4 2 1 106.09 108.72 8.30 o -3 2 1 573.77 558.02 10.47 o -2 2 1 72.42 67.18 2.70 o -1 2 1 298.30 292.68 5.84 o 1 2 1 619.08 655.16 10.77 o 2 2 1 240.20 239.35 4.85 o 3 2 1 44.95 47.00 3.33 o 4 2 1 3.11 -4.13 4.13 o -5 3 1 102.95 102.39 21.67 o -4 3 1 86.09 83.84 5.73 o -3 3 1 10.11 8.70 1.92 o -2 3 1 478.95 534.28 7.10 o 2 3 1 8.21 4.96 1.51 o 3 3 1 10.25 11.51 2.02 o 4 3 1 321.38 323.66 10.83 o 5 3 1 23.53 6.34 8.91 o -5 4 1 26.89 16.63 5.36 o -4 4 1 0.40 -2.59 2.97 o -3 4 1 12.42 16.51 2.76 o -2 4 1 24.63 31.46 3.87 o 2 4 1 9.56 5.34 2.65 o 3 4 1 16.89 13.25 2.26 o 4 4 1 3.69 8.03 3.27 o 5 4 1 40.18 51.99 7.70 o -5 5 1 7.82 10.82 5.17 o -4 5 1 8.69 7.63 3.96 o -3 5 1 45.63 37.00 4.88 o 3 5 1 11.93 12.58 3.79 o 4 5 1 54.44 60.42 5.92 o 5 5 1 0.87 -5.17 5.17 o -5 6 1 11.79 9.48 5.89 o -4 6 1 0.62 4.52 4.32 o 4 6 1 3.50 -4.43 5.26 o 5 6 1 0.06 -5.86 5.86 o 0 0 2 278.03 292.11 3.87 o 1 0 2 26.05 24.04 1.69 o 2 0 2 2037.31 2107.97 46.46 o -3 1 2 8.18 3.45 3.65 o -2 1 2 12.23 11.00 1.34 o -1 1 2 197.22 217.06 2.94 o 0 1 2 69.46 61.24 3.48 o 1 1 2 105.50 99.84 2.14 o 2 1 2 1.56 -0.81 0.81 o 3 1 2 56.61 50.70 3.13 o -4 2 2 1.42 1.65 3.91 o -3 2 2 139.40 120.30 4.68 o -2 2 2 30.27 25.60 1.47 o -1 2 2 477.91 469.29 6.24 o 1 2 2 109.28 90.76 3.85 o 2 2 2 664.93 737.03 8.98 o 3 2 2 10.57 9.51 1.98 o 4 2 2 4.24 8.84 4.28 o -4 3 2 22.09 16.25 3.59 o -3 3 2 3.72 1.22 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