#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/46/2104649.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_2104649_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 8.778(2) _cell_length_b 10.656(4) _cell_length_c 11.884(3) _[local]_cod_data_source_file ws5073BTM7.8GPasup12.hkl _[local]_cod_data_source_block BTM7.8GPa #BEGIN Tags that were not found in dictionaries: _oxford_structure_analysis_title 'beth10 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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3 1 2065.41 2330.63 220.31 o 7 3 1 3710.03 4024.08 407.57 o 3 4 1 13505.04 13916.31 451.64 o 4 4 1 1671.06 1282.28 187.26 o 5 4 1 8080.99 4956.12 220.31 o 7 4 1 83.72 327.90 616.87 < 4 5 1 954.72 540.12 198.28 o 5 5 1 1241.45 1044.94 132.19 o 6 5 1 3061.22 2212.54 275.39 o 4 6 1 4600.09 5292.04 363.51 o 5 6 1 279.79 657.69 209.30 < 5 7 1 -484.13 255.66 1211.71 < 0 0 2 21920.91 23056.24 804.13 o 1 0 2 24135.03 25389.09 385.54 o 2 0 2 29169.13 28947.10 506.71 o 3 0 2 3749.69 4550.97 143.20 o 4 0 2 929.27 1030.28 91.43 o 5 0 2 3101.97 3697.10 440.62 o 6 0 2 28.93 6.92 462.65 < 7 0 2 15245.50 20658.40 1079.52 o 1 1 2 3678.09 3523.04 71.60 o 2 1 2 11676.46 13144.67 275.39 o 3 1 2 2426.72 2114.96 102.44 o 4 1 2 2081.94 2325.56 132.19 o 5 1 2 6893.52 6361.10 308.43 o 6 1 2 3779.43 5584.06 275.39 o 7 1 2 682.63 832.92 242.34 o 1 2 2 49239.43 52784.12 1762.49 o 2 2 2 8347.57 6365.90 176.25 o 3 2 2 59946.54 47901.47 1101.55 o 4 2 2 925.75 1461.65 103.55 o 6 2 2 115.55 99.70 121.17 < 7 2 2 435.99 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161.72 154.22 o 7 3 3 4408.42 4316.75 484.68 o 2 4 3 1209.51 1852.17 440.62 o 3 4 3 8339.86 7066.94 716.01 o 5 4 3 2005.93 2009.51 154.22 o 6 4 3 4021.77 2574.83 198.28 o 4 5 3 329.81 179.57 319.45 < 6 5 3 489.97 767.61 231.33 o 5 6 3 1374.74 1011.31 286.40 o 0 0 4 93169.37 98664.16 3414.81 o 1 0 4 8109.63 8397.97 154.22 o 2 0 4 5180.60 5052.98 176.25 o 3 0 4 5345.84 5400.14 253.36 o 4 0 4 3798.16 3263.35 242.34 o 5 0 4 2878.36 2789.61 374.53 o 6 0 4 508.59 1444.49 616.87 < 7 0 4 22.44 70.95 286.40 < 1 1 4 431.37 558.28 51.77 o 2 1 4 3484.21 3973.72 104.65 o 3 1 4 389.40 212.08 70.50 o 4 1 4 1275.60 1637.74 132.19 o 5 1 4 338.40 502.89 143.20 o 7 1 4 -9.66 21.83 760.07 < 0 2 4 58668.72 61611.55 1762.49 o 1 2 4 5780.95 4526.05 187.26 o 3 2 4 460.12 33.98 82.62 o 4 2 4 278.69 160.70 99.14 o 5 2 4 -143.75 0.06 319.45 < 7 2 4 -955.05 6.83 1024.44 < 2 3 4 1001.31 675.85 187.26 o 3 3 4 92.79 76.78 110.16 < 5 3 4 126.79 23.65 176.25 < 6 3 4 1000.43 1221.56 253.36 o 2 4 4 2135.91 2495.81 528.75 o 3 4 4 3193.40 3468.10 330.47 o 4 4 4 1253.57 1213.42 176.25 o 5 4 4 4050.41 2348.76 484.68 o 6 4 4 -33.00 243.66 605.85 < 3 5 4 70.50 11.97 495.70 < 4 5 4 432.47 906.83 242.34 < 5 5 4 702.57 510.24 198.28 o 4 6 4 44271.42 34548.62 4846.83 o 5 6 4 -280.46 682.82 594.84 < 2 1 5 139.24 12.81 51.77 o 3 1 5 534.58 512.36 67.19 o 5 1 5 1741.56 2039.59 132.19 o 6 1 5 668.09 1376.22 209.30 o 1 2 5 23452.07 20695.48 506.71 o 2 2 5 21094.74 19815.83 396.56 o 3 2 5 342.80 21.51 67.19 o 4 2 5 6153.28 5128.07 385.54 o 5 2 5 253.80 231.04 165.23 < 6 2 5 4570.34 4242.63 330.47 o 1 3 5 1742.66 2068.30 209.30 o 2 3 5 2346.31 1827.65 308.43 o 3 3 5 5518.78 4679.93 396.56 o 4 3 5 1479.39 1644.45 154.22 o 5 3 5 174.05 77.55 165.23 < 6 3 5 904.93 606.34 176.25 o 1 4 5 16754.62 10296.68 1982.80 o 2 4 5 1824.17 2217.94 242.34 o 3 4 5 7808.91 7612.74 539.76 o 4 4 5 1223.83 1466.49 231.33 o 5 4 5 9693.67 5972.56 407.57 o 3 5 5 1130.19 871.32 253.36 o 5 5 5 497.90 399.95 198.28 o 4 6 5 4510.86 3729.47 980.38 o 0 0 6 4080.15 5691.02 440.62 o 1 0 6 5733.58 5602.70 165.23 o 2 0 6 3475.40 4010.16 187.26 o 3 0 6 7513.69 7613.38 385.54 o 4 0 6 7515.90 8542.45 429.61 o 5 0 6 941.83 730.42 319.45 o 6 0 6 414.96 1182.97 286.40 < 1 1 6 945.13 1210.40 91.43 o 2 1 6 225.27 199.58 92.53 o 3 1 6 5798.58 6538.44 319.45 o 4 1 6 302.71 475.21 154.22 o 6 1 6 80.47 156.45 176.25 < 0 2 6 -173.83 5.12 385.54 < 1 2 6 703.01 1140.62 242.34 o 2 2 6 1285.51 877.12 121.17 o 4 2 6 -49.05 6.75 363.51 < 6 2 6 -55.01 43.70 616.87 < 1 3 6 1494.81 1000.95 176.25 o 3 3 6 77.73 550.60 106.85 < 4 3 6 16.24 215.34 105.75 < 5 3 6 80.08 586.13 121.17 < 2 4 6 10632.19 9959.10 704.99 o 3 4 6 1749.27 1916.04 231.33 o 5 4 6 3578.95 1900.20 396.56 o 2 5 6 -10.46 451.40 407.57 < 4 5 6 395.68 225.02 330.47 < 3 6 6 8515.01 7148.10 1211.71 o 1 1 7 3233.06 4533.00 198.28 o 3 1 7 85.71 97.24 132.19 < 4 1 7 -197.62 73.04 671.95 < 5 1 7 1867.13 2253.77 231.33 o 2 2 7 -1.57 0.18 561.79 < 3 2 7 1439.73 1642.36 165.23 o 4 2 7 -586.03 78.98 583.82 < 5 2 7 510.68 430.90 176.25 o 1 3 7 1122.48 1800.38 231.33 o 2 3 7 -45.96 34.91 396.56 < 3 3 7 5307.28 5715.09 462.65 o 4 3 7 3.83 687.11 396.56 < 5 3 7 203.35 428.31 132.19 < 0 4 7 1346.10 129.05 407.57 o 1 4 7 2069.82 1232.92 539.76 o 2 4 7 4567.04 2839.21 407.57 o 4 4 7 5280.85 3719.41 407.57 o 3 5 7 164.68 22.78 330.47 < 4 5 7 849.30 1804.40 914.29 < 0 0 8 25456.89 27700.39 969.37 o 1 0 8 14937.06 15802.41 407.57 o 2 0 8 8644.99 9824.80 297.42 o 3 0 8 868.68 917.21 154.22 o 4 0 8 2892.68 3819.16 440.62 o 5 0 8 1483.79 2917.84 738.04 o 1 1 8 682.52 906.43 143.20 o 2 1 8 869.13 1177.16 110.16 o 3 1 8 1783.41 1768.86 209.30 o 4 1 8 706.10 1627.95 231.33 o 5 1 8 380.04 313.91 517.73 < 0 2 8 -67.91 235.08 385.54 < 1 2 8 304.03 263.88 187.26 < 2 2 8 408.13 322.19 154.22 o 4 2 8 474.33 769.04 165.23 o 1 3 8 -15.79 371.63 561.79 < 3 3 8 -13.05 9.97 760.07 < 4 3 8 868.35 1804.39 198.28 o 2 4 8 1796.63 1761.23 330.47 o 3 4 8 3496.33 4194.09 330.47 o 1 5 8 346.99 125.68 1068.51 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