#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104640.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_2104640_Fobs loop_ _publ_author_name 'Johnstone, Russell D. L.' 'Lennie, Alistair R.' 'Parsons, Simon' 'Pidcock, Elna' 'Warren, John E.' _publ_contact_author_email r.d.l.johnstone@sms.ed.ac.uk _publ_contact_author_name 'Russell D. L. Johnstone ' _publ_section_title ; Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 731 _journal_page_last 748 _journal_volume 65 _journal_year 2009 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _audit_creation_date 09-02-02 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 9.431(3) _cell_length_b 11.438(7) _cell_length_c 13.018(3) _[local]_cod_data_source_file ws5073BTM0.1GPasup3.hkl _[local]_cod_data_source_block BTM0.1GPa #BEGIN Tags that were not found in dictionaries: _oxford_structure_analysis_title 'beth01 in Pbca' #END Tags that were not found in dictionaries loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma 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1584.91 1638.21 124.96 o 7 2 9 800.58 852.88 270.75 o 8 2 9 3801.90 3897.97 166.61 o 1 3 9 1550.54 1696.16 187.44 o 3 3 9 28.21 36.21 166.61 < 4 3 9 6828.01 6235.37 177.03 o 5 3 9 5720.03 5422.93 489.43 o 6 3 9 1796.30 1941.16 82.27 o 7 3 9 -115.17 53.43 374.88 < 2 4 9 116.63 20.73 187.44 < 3 4 9 10392.48 10790.29 229.09 o 4 4 9 4704.73 4253.50 551.91 o 5 4 9 -170.88 6.76 499.84 < 7 4 9 694.05 980.66 104.13 o 1 5 9 133.29 1001.27 885.13 < 2 5 9 2092.03 1990.75 166.61 o 3 5 9 249.92 420.55 249.92 < 4 5 9 2785.56 2733.52 218.68 o 5 5 9 1015.71 1041.14 124.96 o 6 5 9 426.95 209.63 208.27 o 7 5 9 431.74 124.01 197.85 o 3 6 9 1665.09 2080.94 437.36 o 4 6 9 199.41 4.48 249.92 < 6 6 9 555.03 554.02 218.68 o 3 7 9 -357.18 596.17 426.95 < 5 7 9 392.58 236.75 468.60 < 2 0 10 1480.77 1623.11 177.03 o 3 0 10 38.03 102.06 104.13 < 4 0 10 510.98 477.92 156.20 o 5 0 10 2508.57 3041.23 177.03 o 7 0 10 371.44 585.42 197.85 < 2 1 10 11444.23 11137.37 229.09 o 3 1 10 228.88 316.45 95.80 o 4 1 10 31.06 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10240.76 249.92 o 2 1 11 1440.16 1472.30 78.10 o 4 1 11 2030.60 2120.90 135.37 o 6 1 11 8.06 52.28 145.79 < 0 2 11 -74.88 0.14 572.73 < 1 2 11 1837.95 1930.33 177.03 o 3 2 11 1603.65 1537.06 135.37 o 4 2 11 -46.19 15.47 333.23 < 6 2 11 593.35 706.50 197.85 o 2 3 11 2974.04 2428.81 208.27 o 3 3 11 3144.82 3383.35 218.68 o 4 3 11 2419.01 2550.97 187.44 o 5 3 11 630.63 653.01 218.68 o 6 3 11 316.04 42.09 135.37 o 0 4 11 565.44 213.22 593.56 < 1 4 11 192.13 34.50 312.40 < 2 4 11 124.13 126.21 208.27 < 3 4 11 179.42 92.20 114.55 < 5 4 11 275.85 360.39 208.27 < 1 5 11 328.85 161.67 437.36 < 2 5 11 650.31 728.28 166.61 o 4 5 11 51.54 93.15 187.44 < 5 5 11 1114.22 1564.86 479.01 o 3 6 11 2740.78 2115.78 583.15 o 4 6 11 1228.77 609.69 197.85 o 2 7 11 396.75 832.98 479.01 < 3 7 11 -170.78 265.70 499.84 < 0 0 12 37383.78 37097.37 666.45 o 1 0 12 8120.30 7855.07 374.88 o 2 0 12 3688.39 3404.78 249.92 o 3 0 12 10303.97 10744.21 322.81 o 4 0 12 4231.97 4241.81 603.97 o 5 0 12 -185.15 166.96 406.12 < 1 1 12 3525.95 3540.37 166.61 o 2 1 12 194.42 265.66 124.96 < 3 1 12 3737.34 3677.51 156.20 o 4 1 12 334.27 49.39 218.68 < 5 1 12 -36.53 83.65 593.56 < 0 2 12 2787.64 3583.40 249.92 o 1 2 12 781.31 876.57 177.03 o 2 2 12 755.17 802.31 91.64 o 3 2 12 2332.58 2446.35 374.88 o 4 2 12 108.09 385.63 156.20 < 5 2 12 1121.51 1179.06 166.61 o 1 3 12 208.06 212.55 166.61 < 2 3 12 1552.62 1767.11 208.27 o 4 3 12 2089.95 1984.20 145.79 o 5 3 12 533.79 222.58 124.96 o 0 4 12 423.20 367.15 177.03 o 1 4 12 1175.66 1646.50 843.48 < 3 4 12 603.45 175.12 270.75 o 4 4 12 670.72 656.98 197.85 o 1 5 12 3954.97 3937.52 229.09 o 2 5 12 1245.43 704.96 249.92 o 3 5 12 1194.41 1109.48 187.44 o 4 5 12 2756.40 2326.85 510.25 o 0 6 12 46.86 645.04 541.49 < 1 6 12 745.59 18.10 520.67 < 2 6 12 -142.66 129.50 520.67 < 3 6 12 1009.05 949.74 541.49 < 2 1 13 708.10 906.17 187.44 o 3 1 13 844.83 724.08 114.55 o 4 1 13 1095.48 991.58 218.68 o 1 2 13 2901.15 2319.88 510.25 o 2 2 13 2561.67 2779.29 208.27 o 3 2 13 290.32 270.12 187.44 < 4 2 13 48.38 286.26 166.61 < 1 3 13 1786.92 1615.56 249.92 o 2 3 13 2144.10 2035.80 218.68 o 3 3 13 446.42 524.33 166.61 o 0 4 13 546.70 778.28 177.03 o 1 4 13 615.43 863.58 187.44 o 2 4 13 -343.01 141.45 489.43 < 3 4 13 156.93 203.68 177.03 < 1 5 13 383.11 82.15 166.61 o 2 5 13 490.36 778.45 177.03 o 0 0 14 1649.47 1499.72 354.05 o 1 0 14 804.43 532.96 135.37 o 2 0 14 1991.02 2607.38 281.16 o 1 1 14 1336.03 1526.81 166.61 o 2 1 14 260.54 520.55 145.79 < 0 2 14 71.14 2.02 187.44 < 1 2 14 104.34 151.66 166.61 < 2 2 14 1086.11 1218.60 135.37 o 1 3 14 1446.41 1566.19 197.85 o