#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:01:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180905 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/46/2104645.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_2104645_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 09-02-03 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.8458(5) _cell_length_b 10.8143(14) _cell_length_c 11.9708(6) _oxford_structure_analysis_title 'beth06 in Pbca' _cod_data_source_file ws5073BTM5.6GPasup8.hkl _cod_data_source_block BTM5.6GPa 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 34681.02 39424.53 415.84 o 6 0 0 35751.80 36038.59 1559.40 o 10 0 0 -214.16 72.78 457.42 < 6 1 0 20344.95 21010.32 405.44 o 10 1 0 493.81 44.43 239.11 o 2 2 0 10299.30 12110.87 187.13 o 4 2 0 77086.25 74162.79 1143.56 o 6 2 0 7700.31 7203.07 114.36 o 8 2 0 3119.84 3091.08 155.94 o 10 2 0 2014.74 1870.52 363.86 o 2 3 0 3904.73 4310.84 114.36 o 4 3 0 8868.82 8748.38 207.92 o 6 3 0 1433.61 1146.06 166.34 o 8 3 0 1936.77 2355.95 353.46 o 10 3 0 783.03 352.01 280.69 o 4 4 0 20937.52 21131.78 519.80 o 8 4 0 -86.55 104.23 447.03 < 4 5 0 30117.18 30339.12 1247.52 o 6 5 0 -178.40 4.21 176.73 < 10 5 0 5597.20 5251.42 218.32 o 4 6 0 8990.45 20450.95 540.59 x 6 6 0 1221.53 841.09 259.90 o 8 6 0 1461.68 953.31 301.48 o 6 7 0 -28.59 351.32 197.52 < 8 7 0 4350.72 3793.13 426.24 o 8 8 0 373.74 438.65 457.42 < 8 9 0 -109.16 34.14 696.53 < 1 1 1 1727.81 1790.22 23.91 o 2 1 1 2670.73 2445.76 36.39 o 3 1 1 294.21 256.54 39.50 o 4 1 1 51439.34 47154.89 1247.52 o 5 1 1 8517.43 8779.69 239.11 o 6 1 1 147.00 71.67 95.64 < 7 1 1 90.85 49.72 114.36 < 8 1 1 1374.35 1529.50 447.03 o 9 1 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1158.11 1197.83 32.23 o 2 1 4 6752.19 6589.66 75.89 o 3 1 4 559.20 466.50 38.47 o 4 1 4 3492.01 3240.27 100.84 o 5 1 4 1639.45 1389.10 54.06 o 6 1 4 29.10 20.99 114.36 < 7 1 4 45.21 55.01 90.45 < 8 1 4 255.12 149.69 124.75 o 9 1 4 1827.61 1893.01 301.48 o 0 2 4 99999.01 102839.30 3950.48 o 1 2 4 7374.91 6805.82 103.96 o 3 2 4 238.17 187.93 40.54 o 4 2 4 140.66 205.24 39.50 o 5 2 4 64.81 10.60 47.82 < 7 2 4 45.56 10.85 98.76 < 8 2 4 438.29 455.21 103.96 o 9 2 4 992.71 1312.20 124.75 o 2 3 4 1532.37 1656.42 83.17 o 3 3 4 262.71 209.97 28.07 o 5 3 4 -75.31 30.32 166.34 < 6 3 4 3108.40 3223.72 103.96 o 9 3 4 207.82 122.19 176.73 < 10 3 4 246.70 205.21 187.13 < 2 4 4 4539.93 5267.72 384.65 o 3 4 4 6846.80 6957.36 218.32 o 4 4 4 1289.10 1374.07 41.58 o 5 4 4 4491.07 4584.20 114.36 o 6 4 4 129.12 199.53 145.54 < 7 4 4 1018.29 812.04 88.37 o 8 4 4 11685.09 12637.99 332.67 o 9 4 4 12.34 271.86 155.94 < 10 4 4 -69.68 158.93 499.01 < 3 5 4 160.10 18.16 249.50 < 4 5 4 1255.84 1435.13 155.94 o 5 5 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274.56 220.29 49.90 o 5 3 6 796.96 772.41 64.46 o 6 3 6 6633.68 6119.36 467.82 o 7 3 6 142.43 362.23 103.96 < 8 3 6 20.57 0.14 88.37 < 9 3 6 76.17 19.45 176.73 < 2 4 6 15240.52 14157.95 519.80 o 3 4 6 2751.82 2745.53 102.92 o 5 4 6 3872.51 3711.06 114.36 o 6 4 6 2669.69 2615.54 176.73 o 8 4 6 2173.80 2468.72 135.15 o 2 5 6 -140.35 157.01 218.32 < 4 5 6 290.78 123.14 69.65 o 5 5 6 26738.48 27548.22 499.01 o 6 5 6 145.23 56.30 114.36 < 7 5 6 83.58 135.95 99.80 < 8 5 6 -38.42 136.02 519.80 < 9 5 6 3662.51 3398.54 259.90 o 3 6 6 16623.18 17037.80 862.87 o 4 6 6 1055.19 1278.69 218.32 o 5 6 6 1469.99 1548.64 353.46 o 7 6 6 729.17 718.25 99.80 o 8 6 6 180.37 259.20 197.52 < 4 7 6 2745.58 3300.83 436.63 o 6 7 6 797.16 1053.44 187.13 o 7 7 6 1686.23 1644.75 301.48 o 8 7 6 495.78 363.14 187.13 o 5 8 6 1043.76 1442.09 436.63 o 6 8 6 2632.26 2261.20 519.80 o 1 1 7 9362.63 9702.02 124.75 o 3 1 7 117.79 112.84 58.22 o 4 1 7 87.25 134.20 75.89 < 5 1 7 5333.14 5460.77 259.90 o 7 1 7 -1.33 302.72 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702.80 46.78 o 4 2 8 2036.57 1891.97 103.96 o 6 2 8 892.29 921.40 83.17 o 7 2 8 10.45 26.36 89.41 < 8 2 8 1791.23 2068.79 84.21 o 9 2 8 440.69 247.95 124.75 o 1 3 8 251.89 421.51 48.86 o 2 3 8 1925.34 1919.26 155.94 o 3 3 8 72.80 10.80 66.53 < 4 3 8 4122.01 4119.37 85.25 o 5 3 8 3748.79 3875.67 145.54 o 6 3 8 243.37 26.91 166.34 < 7 3 8 972.86 1086.35 103.96 o 8 3 8 174.86 268.31 103.96 < 9 3 8 560.03 542.67 145.54 o 2 4 8 3788.30 3960.04 135.15 o 3 4 8 8536.15 8977.30 145.54 o 4 4 8 4965.12 5156.41 478.22 o 5 4 8 274.45 212.38 145.54 < 6 4 8 1891.03 1842.09 176.73 o 7 4 8 597.87 756.81 81.09 o 1 5 8 -88.37 17.80 291.09 < 2 5 8 2916.07 2962.73 145.54 o 3 5 8 -86.29 323.76 363.86 < 4 5 8 455.55 442.96 155.94 o 5 5 8 6499.57 6653.81 582.18 o 6 5 8 666.17 714.22 86.29 o 7 5 8 407.21 381.66 145.54 o 8 5 8 124.44 40.11 114.36 < 3 6 8 -113.84 21.96 332.67 < 4 6 8 4312.26 5019.81 509.40 o 5 6 8 4731.21 5157.32 343.07 o 6 6 8 -4.67 30.10 426.24 < 4 7 8 -437.67 4.04 353.46 < 5 7 8 375.30 842.24 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114.36 o 1 6 9 1445.04 968.80 374.26 o 2 6 9 407.52 499.29 353.46 < 4 6 9 711.09 185.24 395.05 < 5 6 9 841.56 1162.27 280.69 o 6 6 9 747.99 938.86 363.86 o 7 6 9 1480.39 1239.77 218.32 o 3 7 9 234.95 7.79 343.07 < 0 0 10 9849.16 10773.93 363.86 o 1 0 10 13514.78 13758.28 176.73 o 2 0 10 6731.40 7289.78 155.94 o 4 0 10 6.90 15.11 90.45 < 6 0 10 9603.81 9816.23 353.46 o 7 0 10 2691.52 2296.72 259.90 o 8 0 10 1582.27 1208.76 135.15 o 1 1 10 6132.59 5901.80 145.54 o 2 1 10 1922.22 1883.60 103.96 o 3 1 10 2679.05 2394.74 343.07 o 4 1 10 57.19 11.31 65.49 < 5 1 10 2233.06 1863.01 322.28 o 6 1 10 1130.04 1278.35 98.76 o 7 1 10 2821.47 2796.56 145.54 o 8 1 10 128.18 183.46 145.54 < 0 2 10 5720.91 5220.67 239.11 o 1 2 10 23047.90 23978.08 363.86 o 2 2 10 12215.29 12503.54 207.92 o 3 2 10 8439.46 8905.92 176.73 o 4 2 10 4470.27 4520.50 135.15 o 5 2 10 7419.62 7528.26 187.13 o 6 2 10 3128.15 3060.24 99.80 o 7 2 10 1570.83 1571.40 187.13 o 8 2 10 99.86 119.78 135.15 < 1 3 10 -172.57 0.28 249.50 < 2 3 10 58.22 547.48 259.90 < 3 3 10 4968.24 4757.61 145.54 o 4 3 10 2233.06 2100.53 145.54 o 5 3 10 -68.83 19.24 384.65 < 6 3 10 833.97 916.59 103.96 o 1 4 10 738.01 535.28 145.54 o 2 4 10 267.07 475.14 124.75 o 3 4 10 7584.91 8663.18 218.32 o 4 4 10 4260.28 4344.49 259.90 o 5 4 10 -49.63 158.32 332.67 < 6 4 10 -16.65 107.51 332.67 < 7 4 10 263.95 451.13 155.94 < 1 5 10 4472.35 4704.53 176.73 o 2 5 10 332.67 0.75 322.28 < 4 5 10 205.22 155.72 197.52 < 5 5 10 388.60 208.05 166.34 o 6 5 10 576.98 507.16 571.78 < 7 5 10 69.53 249.70 187.13 < 2 6 10 -291.09 301.70 363.86 < 3 6 10 5060.77 4803.57 488.61 o 4 6 10 -23.91 54.10 613.36 < 5 6 10 168.93 45.97 166.34 < 6 6 10 57.70 160.52 218.32 < 3 7 10 439.75 159.71 395.05 < 1 1 11 13452.41 14102.34 187.13 o 2 1 11 92.38 57.17 97.72 < 3 1 11 -33.76 0.41 218.32 < 4 1 11 521.88 632.98 94.60 o 5 1 11 7.46 121.07 95.64 < 6 1 11 267.49 297.86 94.60 o 7 1 11 498.18 677.44 176.73 o 0 2 11 5324.82 5050.91 239.11 o 1 2 11 2600.04 2710.93 145.54 o 2 2 11 103.71 344.12 89.41 < 4 2 11 -124.23 25.26 332.67 < 5 2 11 2604.19 2553.56 197.52 o 6 2 11 389.12 469.65 90.45 o 7 2 11 31.23 42.54 114.36 < 1 3 11 11321.23 11929.34 155.94 o 2 3 11 452.02 464.19 145.54 o 3 3 11 5566.01 6279.70 322.28 o 4 3 11 91.83 172.77 101.88 < 5 3 11 539.76 485.45 124.75 o 7 3 11 340.05 79.87 114.36 o 3 4 11 474.47 518.95 114.36 o 4 4 11 1908.70 1978.47 155.94 o 5 4 11 279.65 195.78 166.34 < 1 5 11 968.49 820.76 103.96 o 2 5 11 469.69 371.06 239.11 o 3 5 11 26.01 3.27 207.92 < 4 5 11 276.22 140.25 197.52 < 5 5 11 3100.08 2235.82 550.99 o 6 5 11 -228.09 49.55 259.90 < 0 6 11 423.12 399.91 405.44 < 1 6 11 13.51 233.04 374.26 < 2 6 11 46.78 164.63 374.26 < 3 6 11 1944.05 1543.67 187.13 o 4 6 11 885.84 704.80 145.54 o 5 6 11 356.58 661.54 467.82 < 2 7 11 1039.60 148.62 415.84 o 2 0 12 2377.56 2217.33 145.54 o 3 0 12 7431.05 7264.40 311.88 o 4 0 12 1380.59 1570.86 166.34 o 5 0 12 -160.51 66.34 322.28 < 6 0 12 111.44 89.54 135.15 < 2 1 12 288.90 229.65 77.97 o 3 1 12 1686.23 1750.83 135.15 o 4 1 12 1151.88 1281.25 96.68 o 5 1 12 444.01 406.73 114.36 o 6 1 12 2105.19 2053.40 228.71 o 0 2 12 363.86 34.21 332.67 < 1 2 12 -183.80 4.87 270.30 < 2 2 12 321.34 218.27 69.65 o 3 2 12 1665.44 1830.46 103.96 o 4 2 12 -266.97 1.88 415.84 < 5 2 12 1007.37 985.34 95.64 o 6 2 12 -340.47 4.95 447.03 < 1 3 12 52.82 130.49 103.96 < 2 3 12 2735.18 2636.60 155.94 o 3 3 12 2293.35 2122.98 155.94 o 4 3 12 229.34 42.27 166.34 < 6 3 12 -105.73 92.01 353.46 < 0 4 12 505.97 382.02 145.54 o 1 4 12 124.13 237.18 84.21 < 2 4 12 1655.04 1373.26 155.94 o 3 4 12 -81.53 4.38 239.11 < 4 4 12 353.67 496.68 114.36 o 5 4 12 2528.30 2784.66 270.30 o 1 5 12 4726.02 5148.64 166.34 o 2 5 12 769.30 691.26 114.36 o 3 5 12 1547.96 1729.19 135.15 o 5 5 12 -228.92 157.09 343.07 < 0 6 12 2535.58 1879.72 499.01 o 1 6 12 110.20 66.84 395.05 < 2 6 12 380.49 35.51 426.24 < 4 6 12 1317.17 622.16 519.80 o 2 7 12 1969.00 1966.86 499.01 o 1 1 13 226.32 323.47 86.29 o 2 1 13 250.86 217.82 124.75 o 3 1 13 683.33 844.45 124.75 o 5 1 13 7.85 150.44 124.75 < 0 2 13 512.73 531.33 187.13 o 1 2 13 3873.54 3842.82 135.15 o 2 2 13 357.21 446.06 89.41 o 3 2 13 869.31 784.61 95.64 o 5 2 13 1777.71 1582.00 176.73 o 1 3 13 1541.72 1474.25 135.15 o 2 3 13 605.67 564.71 124.75 o 3 3 13 196.28 293.06 207.92 < 4 3 13 569.39 589.70 166.34 o 0 4 13 1097.82 924.34 259.90 o 1 4 13 2150.93 1965.90 176.73 o 2 4 13 -212.29 44.61 280.69 < 4 4 13 1043.76 1275.35 197.52 o 2 5 13 407.52 642.91 363.86 < 3 5 13 161.14 367.75 207.92 < 0 6 13 138.27 119.28 436.63 < 1 6 13 102.92 39.54 415.84 < 2 6 13 566.69 794.07 145.54 o 0 0 14 512.63 443.28 155.94 o 3 0 14 468.86 379.49 145.54 o 3 1 14 60.12 198.35 135.15 < 2 2 14 158.23 53.05 135.15 < 3 2 14 -290.67 15.88 291.09 < 1 3 14 1412.81 1420.53 124.75 o 2 3 14 613.47 707.60 145.54 o 3 3 14 416.05 465.77 176.73 o 0 4 14 6207.44 5315.12 311.88 o 1 4 14 2488.80 2406.50 176.73 o 2 4 14 2490.88 2420.31 124.75 o