#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:57:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180870 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/02/2100237.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_2100237_Fobs loop_ _publ_author_name 'Moggach, Stephen A.' 'Allan, David R.' 'Morrison, Carole A.' 'Parsons, Simon' 'Sawyer, Lindsay' _publ_section_title ; Effect of pressure on the crystal structure of L-serine-I and the crystal structure of L-serine-II at 5.4GPa ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 58 _journal_page_last 68 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_date 04-07-16 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.5213(13) _cell_length_b 9.172(2) _cell_length_c 5.5847(8) _cod_data_source_file ws5017ser103sup2.hkl _cod_data_source_block ser103 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 109.78 131.01 4.56 o 4 0 0 264.64 314.88 11.80 o 6 0 0 71.81 78.10 6.00 o 8 0 0 1.51 0.05 1.66 o 2 1 0 940.50 1028.24 21.00 o 3 1 0 16.59 16.14 1.19 o 5 1 0 23.30 21.21 1.42 o 6 1 0 45.14 75.96 3.11 o 7 1 0 2.31 0.86 2.67 o 8 1 0 15.36 16.53 2.58 o 9 1 0 2.50 0.04 2.93 o 4 2 0 20.99 21.94 4.05 o 5 2 0 51.18 45.79 2.34 o 6 2 0 7.33 16.69 1.43 o 7 2 0 2.31 1.89 2.57 o 8 2 0 450.89 0.36 51.19 x 9 2 0 7.93 8.70 3.30 o 1 0 1 3.57 0.61 0.91 o 2 0 1 278.67 258.71 3.41 o 3 0 1 79.18 76.93 1.53 o 4 0 1 4.25 2.24 0.91 o 5 0 1 1.99 6.65 1.38 o 6 0 1 2.03 3.13 1.67 o 7 0 1 39.14 37.40 2.52 o 8 0 1 26.89 37.78 2.68 o 9 0 1 3.61 6.24 2.36 o 0 1 1 291.94 290.56 7.59 o 1 1 1 37.75 46.11 1.75 o 2 1 1 57.50 64.43 1.19 o 3 1 1 2.09 6.73 0.56 o 4 1 1 15.26 16.36 0.87 o 5 1 1 7.98 12.33 0.86 o 6 1 1 47.36 46.41 1.50 o 7 1 1 6.66 7.48 1.42 o 8 1 1 3.09 8.05 1.72 o 9 1 1 17.85 24.93 2.42 o 3 2 1 0.99 33.64 0.93 x 4 2 1 135.02 44.10 5.56 x 5 2 1 2.05 4.12 0.96 o 6 2 1 55.54 63.73 1.62 o 7 2 1 11.17 10.33 1.31 o 8 2 1 3.26 3.69 2.21 o 9 2 1 3.75 2.71 2.50 o 0 0 2 598.03 511.73 14.48 o 1 0 2 0.32 0.46 0.35 o 2 0 2 0.95 0.00 1.05 o 3 0 2 73.08 67.25 1.24 o 4 0 2 36.11 41.55 0.90 o 5 0 2 52.97 51.67 1.43 o 6 0 2 2.37 4.31 1.43 o 7 0 2 1.34 1.71 1.22 o 8 0 2 2.28 0.44 1.95 o 0 1 2 607.90 581.86 12.72 o 1 1 2 292.88 254.44 3.59 o 2 1 2 182.93 190.79 2.23 o 3 1 2 227.68 214.32 2.53 o 4 1 2 25.69 32.55 0.82 o 5 1 2 10.58 11.86 0.66 o 6 1 2 49.58 60.13 1.85 o 7 1 2 1.47 1.52 1.33 o 8 1 2 1.10 0.12 1.08 o 0 2 2 347.10 296.93 13.50 o 1 2 2 84.09 94.65 4.46 o 2 2 2 152.27 124.28 8.49 o 3 2 2 194.40 93.05 4.14 x 4 2 2 53.92 57.19 1.62 o 5 2 2 37.31 35.43 1.57 o 6 2 2 9.02 13.92 1.28 o 7 2 2 10.52 15.99 1.51 o 8 2 2 16.45 15.81 3.04 o 6 3 2 0.71 2.60 0.88 o 7 3 2 0.39 1.03 0.53 o 1 0 3 93.02 70.99 2.24 o 2 0 3 49.11 43.45 1.29 o 3 0 3 26.41 20.67 1.29 o 4 0 3 5.59 4.59 1.16 o 5 0 3 1.06 1.14 1.29 o 6 0 3 9.09 5.83 2.75 o 7 0 3 10.55 6.26 4.14 o 8 0 3 14.65 19.59 4.48 o 0 1 3 27.85 23.54 5.03 o 1 1 3 0.75 0.36 0.79 o 2 1 3 33.23 33.26 0.84 o 3 1 3 28.00 25.68 0.83 o 4 1 3 32.34 28.67 1.10 o 5 1 3 28.22 25.06 1.58 o 6 1 3 41.96 40.43 3.72 o 7 1 3 1.61 0.09 1.67 o 8 1 3 4.19 5.12 2.80 o 0 2 3 66.83 63.26 3.04 o 1 2 3 38.98 37.55 1.29 o 2 2 3 10.24 10.80 1.07 o 3 2 3 73.53 73.46 1.74 o 5 2 3 5.07 6.04 1.25 o 6 2 3 17.13 15.56 3.07 o 7 2 3 2.84 9.76 2.63 o 8 2 3 3.98 3.67 3.53 o 0 0 4 42.72 37.13 3.03 o 1 0 4 133.81 117.05 3.65 o 2 0 4 2.26 3.15 1.81 o 3 0 4 67.56 70.89 2.95 o 4 0 4 23.03 16.25 3.35 o 5 0 4 2.40 3.22 2.73 o 0 1 4 0.96 1.17 0.95 o 1 1 4 10.38 9.51 1.02 o 2 1 4 23.25 19.31 1.20 o 3 1 4 44.95 42.59 1.51 o 4 1 4 26.58 16.99 2.10 o 5 1 4 3.75 2.27 2.43 o 7 1 4 19.02 8.64 4.29 o 0 2 4 0.80 0.79 0.83 o 1 2 4 5.12 6.55 1.06 o 2 2 4 20.76 14.15 1.19 o 3 2 4 2.19 4.64 1.08 o 4 2 4 23.43 20.27 2.86 o 3 3 4 2.60 4.13 2.17 o 1 0 5 1.08 0.15 1.14 o 2 0 5 29.27 21.23 3.30 o 3 0 5 18.00 15.77 2.62 o 4 0 5 3.62 3.80 3.25 o 5 0 5 6.60 7.98 4.03 o 0 1 5 56.31 41.95 3.29 o 1 1 5 13.99 11.28 1.92 o 2 1 5 25.15 15.36 1.99 o 3 1 5 8.11 6.94 2.68 o 4 1 5 4.57 1.21 2.79 o 5 1 5 2.80 1.26 2.70 o 0 2 5 36.70 24.87 4.23 o 1 2 5 1.70 2.16 1.57 o 2 2 5 11.40 7.40 1.74 o 3 2 5 1.56 2.33 1.46 o 4 2 5 9.65 4.34 5.41 o 0 3 5 34.42 22.10 6.73 o 1 3 5 2.57 2.30 1.46 o 2 3 5 8.36 11.92 4.59 o 3 3 5 10.20 10.10 4.18 o 0 0 6 2.23 0.37 2.43 o 1 0 6 10.22 3.31 4.08 o 2 0 6 1.73 1.59 1.77 o 0 1 6 2.42 0.06 2.43 o 1 1 6 4.67 6.08 2.43 o 2 1 6 6.14 4.38 2.62 o 0 2 6 4.10 0.94 3.57 o 1 2 6 3.70 0.67 2.82 o