#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/46/2104655.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_2104655_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           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             09-02-18
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.4955(4)
_cell_length_b                   18.000(4)
_cell_length_c                   5.0930(4)
_[local]_cod_data_source_file    ws5073CAM5.8GPasup18.hkl
_[local]_cod_data_source_block   CAM5.8GPa
#BEGIN Tags that were not found in dictionaries:
_oxford_structure_analysis_title 'cyac05 in P2(1)2(1)2(1)'
#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
_refln_observed_status
2 0 0 3901.44 3745.74 62.09 o
4 0 0 79508.66 75836.28 1241.84 o
6 0 0 7626.95 7644.19 217.32 o
8 0 0 4697.25 4954.74 248.37 o
1 1 0 16744.12 14736.86 175.93 o
6 1 0 4161.19 3784.43 124.18 o
7 1 0 7691.12 7863.18 331.16 o
8 1 0 -32.30 188.94 341.51 <
9 1 0 1651.64 1581.62 486.39 o
2 2 0 25488.72 22882.54 238.02 o
3 2 0 60.75 0.61 33.12 <
6 2 0 -28.40 3.30 269.06 <
7 2 0 10617.71 10170.42 196.62 o
8 2 0 112.39 38.16 102.45 <
9 2 0 283.24 236.01 351.85 <
2 3 0 95031.65 87211.89 1862.76 o
3 3 0 6070.52 5913.78 80.72 o
6 3 0 6738.01 6549.76 175.93 o
7 3 0 -158.96 467.58 393.25 <
8 3 0 1759.27 2089.33 113.84 o
9 3 0 1371.20 1334.94 175.93 o
3 4 0 19103.61 16213.61 465.69 o
4 4 0 36282.36 33156.86 1138.35 o
5 4 0 17716.89 17256.86 382.90 o
6 4 0 9638.73 10018.33 300.11 o
7 4 0 893.09 980.59 186.28 o
8 4 0 6891.17 6697.47 227.67 o
9 4 0 1193.20 1309.40 310.46 o
3 5 0 8762.20 12305.71 444.99 o
4 5 0 1306.00 1481.92 165.58 o
5 5 0 14063.81 13162.08 269.06 o
6 5 0 6848.74 6556.22 413.95 o
7 5 0 1020.69 1300.89 289.76 o
8 5 0 -215.56 58.48 465.69 <
9 5 0 5135.00 5325.09 238.02 o
4 6 0 6409.95 6262.66 393.25 o
5 6 0 270.00 310.69 92.10 o
6 6 0 1268.74 1378.56 258.72 o
7 6 0 2914.18 2671.27 155.23 o
8 6 0 248.26 169.26 165.58 <
5 7 0 5099.81 5124.79 413.95 o
7 7 0 126.56 214.74 165.58 <
8 7 0 2019.02 1981.52 155.23 o
8 8 0 1658.89 2338.26 879.64 <
1 0 1 25292.10 23754.92 341.51 o
3 0 1 -124.29 0.17 238.02 <
6 0 1 19486.51 18970.94 289.76 o
7 0 1 1136.28 1193.36 103.49 o
8 0 1 875.81 735.90 124.18 o
9 0 1 2121.47 2113.68 217.32 o
0 1 1 46092.88 53089.39 455.34 o
1 1 1 9443.14 9071.96 101.42 o
2 1 1 33032.89 27157.13 393.25 o
3 1 1 54961.68 49469.68 527.78 o
5 1 1 8306.86 8655.69 206.97 o
6 1 1 38.07 268.36 50.71 <
7 1 1 10149.96 9636.94 124.18 o
8 1 1 3412.98 3764.06 134.53 o
9 1 1 269.27 506.07 124.18 o
0 2 1 5931.85 6395.20 134.53 o
1 2 1 31439.20 32486.67 341.51 o
2 2 1 69004.80 60433.61 745.10 o
3 2 1 15647.16 15737.16 165.58 o
4 2 1 881.29 668.47 76.58 o
5 2 1 20366.14 19034.88 248.37 o
6 2 1 582.01 535.58 49.67 o
7 2 1 440.54 508.17 83.82 o
8 2 1 2633.73 2417.28 144.88 o
9 2 1 1327.73 1499.97 206.97 o
1 3 1 34864.61 36791.18 807.19 o
2 3 1 77159.52 73754.33 962.42 o
3 3 1 1754.10 1387.19 51.74 o
4 3 1 12490.82 12411.05 144.88 o
5 3 1 14177.65 13778.67 175.93 o
6 3 1 453.06 466.63 70.37 o
7 3 1 2002.46 1964.86 79.68 o
8 3 1 2460.91 2525.77 134.53 o
9 3 1 386.94 412.34 196.62 o
2 4 1 27444.62 28354.82 1345.32 o
3 4 1 10231.71 9629.17 186.28 o
4 4 1 17572.01 17285.03 279.41 o
5 4 1 7740.79 7813.00 155.23 o
6 4 1 9243.41 8646.50 175.93 o
7 4 1 1517.11 1679.23 81.75 o
8 4 1 221.25 490.00 134.53 <
9 4 1 413.01 754.82 144.88 o
3 5 1 14384.62 14797.59 341.51 o
4 5 1 7852.56 7145.01 134.53 o
5 5 1 1569.89 1483.07 90.03 o
6 5 1 2917.28 2726.19 341.51 o
7 5 1 7463.45 7119.94 227.67 o
8 5 1 129.98 289.33 155.23 <
9 5 1 -122.63 97.32 300.11 <
4 6 1 1234.59 1379.63 97.28 o
5 6 1 4839.03 5101.63 186.28 o
7 6 1 566.59 670.51 103.49 o
8 6 1 2081.11 2157.05 165.58 o
6 7 1 491.56 787.58 362.20 <
7 7 1 518.16 51.05 124.18 o
8 7 1 4706.57 4813.38 258.72 o
6 8 1 4270.89 4290.32 393.25 o
8 8 1 948.25 1014.13 175.93 o
0 0 2 9424.51 9246.57 196.62 o
1 0 2 32029.07 37075.96 331.16 o
2 0 2 -120.35 16.68 90.03 <
3 0 2 12201.06 12388.08 227.67 o
4 0 2 1719.95 1768.73 51.74 o
5 0 2 18223.97 18196.06 269.06 o
7 0 2 16909.69 16809.89 341.51 o
8 0 2 611.61 722.33 186.28 o
0 1 2 99999.01 99215.56 1138.35 o
1 1 2 30135.27 31736.89 486.39 o
2 1 2 10897.13 10674.80 175.93 o
3 1 2 7851.52 8423.23 206.97 o
4 1 2 2477.47 2225.29 67.27 o
5 1 2 4440.61 3642.73 103.49 o
7 1 2 2031.44 1810.64 113.84 o
8 1 2 464.24 552.80 74.51 o
0 2 2 5326.45 9416.66 68.30 o
2 2 2 15792.04 16222.07 289.76 o
3 2 2 23708.76 24059.92 1034.86 o
4 2 2 1442.60 1386.54 55.88 o
5 2 2 6667.63 6958.80 113.84 o
7 2 2 3841.42 3594.28 98.31 o
8 2 2 1062.81 949.51 98.31 o
2 3 2 2644.08 3099.72 74.51 o
4 3 2 8718.74 7895.71 113.84 o
5 3 2 11797.46 11077.62 610.57 o
7 3 2 7722.16 7655.30 238.02 o
8 3 2 541.96 549.08 124.18 o
1 4 2 10259.65 10276.71 206.97 o
2 4 2 58097.32 54450.79 610.57 o
6 4 2 1626.81 1698.60 79.68 o
7 4 2 3566.14 3611.74 444.99 o
8 4 2 750.28 850.59 144.88 o
1 5 2 5863.54 5734.48 507.08 o
2 5 2 1681.66 1764.89 124.18 o
3 5 2 4680.69 4848.30 134.53 o
6 5 2 486.70 432.03 92.10 o
8 5 2 759.49 661.91 124.18 o
2 6 2 1427.08 1594.75 165.58 o
3 6 2 5244.70 4729.46 258.72 o
4 6 2 1376.37 1012.39 93.14 o
5 6 2 1821.36 1643.57 113.84 o
6 6 2 1011.27 1111.99 186.28 o
8 6 2 1191.13 1130.33 113.84 o
4 7 2 522.92 611.92 113.84 o
5 7 2 1758.24 1779.89 238.02 o
6 7 2 4450.95 4181.54 320.81 o
7 7 2 3911.79 3578.42 238.02 o
8 7 2 -127.50 101.57 579.52 <
5 8 2 3381.94 4271.93 424.29 o
6 8 2 517.43 680.75 124.18 o
7 8 2 1838.95 2106.94 258.72 o
8 8 2 2308.78 2137.98 382.90 o
7 9 2 891.54 1349.77 144.88 o
8 9 2 389.11 515.80 372.55 <
1 0 3 8500.38 9206.27 238.02 o
2 0 3 2000.39 2156.38 134.53 o
3 0 3 41239.38 42667.10 683.01 o
4 0 3 2934.88 2728.10 65.20 o
5 0 3 24412.46 24078.22 382.90 o
6 0 3 530.47 719.25 113.84 o
7 0 3 13308.36 12699.75 227.67 o
8 0 3 536.99 659.80 134.53 o
0 1 3 12749.54 12018.27 155.23 o
1 1 3 1119.72 1040.18 134.53 o
2 1 3 56596.76 59630.57 538.13 o
3 1 3 8022.27 8469.10 196.62 o
4 1 3 369.86 537.71 60.02 o
5 1 3 6878.75 7171.86 144.88 o
6 1 3 1622.67 1683.78 78.65 o
7 1 3 887.91 1099.73 87.96 o
8 1 3 2236.34 2153.11 175.93 o
0 2 3 20862.88 23315.84 217.32 o
2 2 3 3089.07 3418.18 66.23 o
3 2 3 13401.50 14439.01 579.52 o
4 2 3 7896.02 8503.81 155.23 o
5 2 3 886.15 1234.00 87.96 o
6 2 3 641.93 656.66 99.35 o
7 2 3 863.91 1039.49 98.31 o
8 2 3 -432.68 145.97 455.34 <
2 3 3 2155.62 2389.66 94.17 o
4 3 3 4538.92 4219.22 89.00 o
6 3 3 789.29 766.25 87.96 o
7 3 3 677.73 689.19 93.14 o
8 3 3 959.01 1024.20 134.53 o
2 4 3 2397.78 2234.06 103.49 o
4 4 3 3857.98 3801.77 351.85 o
6 4 3 -16.76 46.31 310.46 <
7 4 3 6652.11 6058.79 186.28 o
8 4 3 129.15 479.56 103.49 <
1 5 3 5165.01 5389.02 113.84 o
2 5 3 17944.56 17832.94 331.16 o
3 5 3 2692.72 2381.52 144.88 o
6 5 3 7143.67 7170.84 238.02 o
7 5 3 1090.75 1264.62 124.18 o
8 5 3 711.78 1172.87 165.58 o
0 6 3 466.72 834.25 258.72 <
1 6 3 2020.06 1820.77 186.28 o
2 6 3 4584.45 4840.12 144.88 o
3 6 3 687.15 819.10 87.96 o
5 6 3 864.32 571.23 155.23 o
6 6 3 1221.14 1124.58 113.84 o
7 6 3 3813.48 3977.13 238.02 o
8 6 3 248.99 335.16 248.37 <
1 7 3 2266.35 3116.82 351.85 o
3 7 3 2955.57 2988.71 134.53 o
4 7 3 746.86 859.89 186.28 o
5 7 3 6623.14 6035.48 382.90 o
6 7 3 478.21 146.92 175.93 o
7 7 3 7.35 348.27 134.53 <
8 7 3 339.54 400.19 134.53 o
3 8 3 9181.32 9920.46 641.62 o
4 8 3 1630.95 1747.14 217.32 o
5 8 3 4080.47 3914.82 310.46 o
7 8 3 4859.73 5074.51 341.51 o
7 9 3 -35.19 117.13 455.34 <
1 0 4 31045.95 32868.97 703.71 o
2 0 4 488.25 696.71 93.14 o
5 0 4 10762.60 10842.43 341.51 o
6 0 4 1079.36 1223.74 165.58 o
7 0 4 -112.49 48.83 382.90 <
1 1 4 2516.79 2724.08 92.10 o
2 1 4 11269.68 12654.10 144.88 o
5 1 4 -167.65 55.96 455.34 <
6 1 4 380.11 627.76 134.53 o
7 1 4 1188.02 1111.07 124.18 o
1 2 4 1759.27 1806.62 98.31 o
2 2 4 22177.16 25573.44 310.46 o
3 2 4 2031.44 1810.71 196.62 o
5 2 4 1773.76 1820.67 103.49 o
6 2 4 6317.85 6509.45 175.93 o
7 2 4 1416.73 1420.77 165.58 o
0 3 4 -63.01 10.96 134.53 <
1 3 4 10969.57 10748.98 155.23 o
2 3 4 4633.09 5154.61 103.49 o
3 3 4 16961.44 17292.80 320.81 o
5 3 4 2343.97 2231.96 113.84 o
6 3 4 203.97 606.04 113.84 <
7 3 4 4588.59 4438.34 269.06 o
0 4 4 2435.04 2390.03 134.53 o
1 4 4 8709.42 8793.96 269.06 o
2 4 4 819.41 850.52 165.58 o
3 4 4 4816.26 4303.19 175.93 o
4 4 4 45.02 131.95 113.84 <
5 4 4 3894.20 3745.43 113.84 o
6 4 4 1299.79 1345.92 124.18 o
7 4 4 208.42 445.45 103.49 o
0 5 4 2200.12 2673.28 134.53 o
1 5 4 147.68 181.48 62.09 o
3 5 4 404.43 490.33 95.21 o
4 5 4 6558.97 6878.82 238.02 o
5 5 4 540.30 651.62 91.07 o
6 5 4 1829.64 1637.52 144.88 o
7 5 4 553.14 394.13 144.88 o
0 6 4 1515.04 1554.67 134.53 o
1 6 4 9783.61 10406.16 258.72 o
3 6 4 532.33 610.31 144.88 o
4 6 4 1883.45 1980.63 144.88 o
5 6 4 2386.40 2385.08 155.23 o
6 6 4 2914.18 3050.17 217.32 o
7 6 4 331.98 267.17 144.88 o
0 7 4 2635.80 2717.92 382.90 o
2 7 4 2016.95 1965.98 134.53 o
4 7 4 704.43 665.25 279.41 o
6 7 4 368.62 262.69 144.88 o
7 7 4 1764.44 1955.08 175.93 o
2 8 4 357.55 273.92 144.88 o
4 8 4 325.57 2.74 320.81 <
6 8 4 4218.11 3898.13 289.76 o
7 8 4 583.66 534.85 165.58 o
3 9 4 302.18 928.64 413.95 <
4 9 4 4678.62 4559.24 217.32 o
5 9 4 407.74 307.65 589.87 <
6 9 4 1078.33 747.74 444.99 o
7 9 4 -158.33 291.47 248.37 <
2 0 5 11487.00 11036.96 527.78 o
3 0 5 6.00 1.28 101.42 <
4 0 5 2357.42 2386.62 331.16 o
5 0 5 -23.80 178.59 362.20 <
6 0 5 1049.35 872.68 113.84 o
2 1 5 4780.04 5302.26 269.06 o
3 1 5 1522.29 1588.59 103.49 o
4 1 5 2094.57 1980.05 144.88 o
5 1 5 3240.16 3462.52 113.84 o
6 1 5 2082.15 1649.58 165.58 o
2 2 5 3600.30 3591.29 196.62 o
3 2 5 1060.74 1101.75 113.84 o
4 2 5 10948.87 10544.68 403.60 o
5 2 5 488.66 619.55 124.18 o
6 2 5 787.22 843.81 175.93 o
2 3 5 1527.46 1780.79 175.93 o
3 3 5 2354.32 2189.02 134.53 o
5 3 5 829.75 921.64 103.49 o
6 3 5 954.04 935.95 124.18 o
2 4 5 2824.15 2923.45 196.62 o
3 4 5 291.31 448.84 113.84 o
5 4 5 1105.24 1082.96 113.84 o
6 4 5 530.37 675.51 113.84 o
1 5 5 673.49 688.24 103.49 o
2 5 5 2221.85 2291.86 165.58 o
3 5 5 -251.16 11.47 196.62 <
5 5 5 1023.79 861.37 113.84 o
6 5 5 1905.19 2122.02 144.88 o
0 6 5 3451.27 3418.64 279.41 o
1 6 5 2103.88 2049.83 113.84 o
2 6 5 543.92 575.37 103.49 o
3 6 5 209.56 134.89 155.23 <
5 6 5 1294.62 855.76 196.62 o
6 6 5 1312.21 1150.75 165.58 o
0 7 5 412.91 362.44 144.88 o
1 7 5 999.37 1760.68 144.88 o
2 7 5 405.67 257.91 175.93 o
3 7 5 3254.65 3541.86 217.32 o
4 7 5 828.10 892.06 175.93 o
5 7 5 1229.42 1207.36 175.93 o
6 7 5 -364.27 119.65 465.69 <
0 8 5 2121.47 2541.35 455.34 o
1 8 5 276.31 150.76 341.51 <
2 8 5 1591.62 885.17 186.28 o
4 8 5 3181.17 3001.59 238.02 o
5 8 5 1475.72 1406.92 165.58 o
6 8 5 1521.25 819.55 486.39 o
0 9 5 3062.17 3157.12 496.74 o
1 9 5 657.14 99.68 434.64 <
2 9 5 4939.41 4198.43 579.52 o
4 9 5 111.77 92.49 206.97 <
5 9 5 17.59 306.36 579.52 <
2 0 6 -315.74 8.75 269.06 <
3 0 6 134.33 14.12 175.93 <
4 0 6 1966.24 2408.65 320.81 o
2 1 6 123.46 387.71 196.62 <
3 1 6 2213.58 2396.80 206.97 o
4 1 6 618.02 477.23 113.84 o
2 2 6 1628.88 1672.18 248.37 o
3 2 6 3189.45 3109.43 144.88 o
4 2 6 303.42 553.43 144.88 o
2 3 6 1158.01 1171.44 90.03 o
3 3 6 1113.51 1134.64 144.88 o
4 3 6 1575.06 1445.63 227.67 o
1 4 6 59.45 359.31 124.18 <
2 4 6 -108.45 12.44 269.06 <
3 4 6 2123.54 2098.81 124.18 o
4 4 6 3715.17 3376.31 279.41 o
0 5 6 -526.75 127.98 351.85 <
1 5 6 4844.20 3924.61 341.51 o
2 5 6 827.79 876.15 175.93 o
3 5 6 1082.47 847.55 124.18 o
4 5 6 594.63 523.85 144.88 o
0 6 6 780.50 923.35 248.37 o
1 6 6 926.00 402.70 134.53 o
2 6 6 208.42 258.39 320.81 <
3 6 6 1514.01 1505.26 300.11 o
4 6 6 781.43 692.15 144.88 o
0 7 6 -20.36 8.71 227.67 <
1 7 6 381.55 447.28 144.88 o
2 7 6 1710.63 1646.14 413.95 o
3 7 6 104.94 37.04 310.46 <
4 7 6 21.73 313.17 569.18 <
0 8 6 5648.29 5852.32 600.22 o
1 8 6 776.25 1094.45 134.53 o
2 8 6 1159.05 1095.05 362.20 o
3 8 6 1084.54 1105.75 186.28 o
0 9 6 711.99 369.93 476.04 <
1 9 6 2755.85 2162.78 548.48 o
2 9 6 100.38 96.17 486.39 <
3 9 6 1249.08 1185.13 175.93 o
1 10 6 991.40 148.08 517.43 <
1 0 7 116.42 377.85 258.72 <
2 0 7 1208.72 1045.78 217.32 o
0 1 7 -351.44 367.80 507.08 <
1 1 7 1954.86 1719.28 134.53 o
2 1 7 440.13 474.21 238.02 <
0 2 7 2111.12 2112.85 144.88 o
1 2 7 6147.10 5137.12 548.48 o
2 2 7 1197.34 1204.52 175.93 o
0 3 7 4921.82 4571.70 476.04 o
1 3 7 1996.25 1946.23 269.06 o
2 3 7 243.92 275.36 113.84 o
0 4 7 686.43 612.72 165.58 o
1 4 7 18.11 272.99 113.84 <
2 4 7 1082.47 1226.46 248.37 o
0 5 7 1135.25 633.87 258.72 o
1 5 7 2068.70 2203.96 248.37 o
0 6 7 21.70 196.39 310.46 <
1 6 7 1693.04 1900.47 269.06 o
0 7 7 1165.26 1115.42 476.04 o