#------------------------------------------------------------------------------
#$Date: 2016-04-02 23:01:45 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180905 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/46/2104654.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_2104654_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                   6.5490(3)
_cell_length_b                   18.259(3)
_cell_length_c                   5.1169(3)
_oxford_structure_analysis_title 'cyac04 in P2(1)2(1)2(1)'
_cod_data_source_file            ws5073CAM4.5GPasup17.hkl
_cod_data_source_block           CAM4.5GPa
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 2890.80 2870.75 56.38 o
4 0 0 62715.93 62814.22 1845.19 o
6 0 0 7771.32 7528.92 256.28 o
8 0 0 4674.48 4859.83 164.02 o
1 1 0 14535.99 13572.99 133.26 o
4 1 0 8044.00 8437.08 133.26 o
6 1 0 3171.68 3115.40 91.23 o
7 1 0 6128.08 6179.02 123.01 o
8 1 0 -22.72 112.26 215.27 <
9 1 0 1377.74 1436.03 112.76 o
1 2 0 707.84 470.63 153.77 o
2 2 0 22798.34 21298.98 225.52 o
3 2 0 9.56 3.54 25.63 <
6 2 0 34.99 116.68 54.33 <
7 2 0 8937.89 8910.69 153.77 o
8 2 0 -143.92 0.31 215.27 <
9 2 0 21.78 221.45 164.02 <
2 3 0 98440.84 88956.85 2767.78 o
3 3 0 5521.22 5512.68 74.83 o
6 3 0 5462.78 5463.81 93.28 o
7 3 0 370.78 471.33 72.78 o
8 3 0 2207.05 2327.37 102.51 o
9 3 0 1511.00 1258.90 133.26 o
3 4 0 17601.05 15859.80 328.03 o
6 4 0 8851.78 9710.34 153.77 o
7 4 0 572.32 704.37 90.21 o
8 4 0 5940.48 5684.38 164.02 o
9 4 0 1052.78 1092.38 143.51 o
3 5 0 6759.54 9622.18 799.58 o
4 5 0 910.91 959.72 71.76 o
5 5 0 12342.26 12477.19 174.27 o
6 5 0 6280.82 6109.09 174.27 o
7 5 0 995.68 1018.93 123.01 o
8 5 0 99.62 96.84 143.51 <
9 5 0 4582.22 4568.03 205.02 o
4 6 0 4837.47 4833.31 287.03 o
5 6 0 624.60 556.21 76.88 o
6 6 0 933.77 1119.11 83.03 o
7 6 0 2719.60 2656.92 133.26 o
8 6 0 192.10 241.26 100.46 <
9 6 0 -192.72 4.67 246.03 <
5 7 0 3242.41 5329.62 235.77 x
7 7 0 79.78 114.30 97.38 <
8 7 0 1852.36 1744.83 112.76 o
7 8 0 3210.63 4095.18 205.02 o
8 8 0 2442.83 2441.16 174.27 o
1 0 1 20389.34 20324.31 215.27 o
3 0 1 -44.37 4.17 164.02 <
6 0 1 15233.06 15920.56 174.27 o
7 0 1 1112.24 1130.16 65.61 o
8 0 1 731.10 811.64 94.31 o
9 0 1 1689.37 1812.88 112.76 o
0 1 1 47154.83 50288.90 1332.64 o
1 1 1 8143.43 7859.06 70.73 o
2 1 1 30261.10 28454.57 287.03 o
3 1 1 48620.73 45443.50 451.05 o
6 1 1 -12.15 48.27 174.27 <
7 1 1 8393.56 8465.84 102.51 o
8 1 1 2991.26 2972.56 74.83 o
9 1 1 310.81 358.73 84.06 o
0 2 1 3510.98 3678.14 55.36 o
1 2 1 32157.54 30493.44 348.54 o
2 2 1 57621.16 52417.72 645.82 o
3 2 1 13121.34 13751.68 123.01 o
4 2 1 1664.77 1202.94 87.13 o
5 2 1 18964.44 18942.48 348.54 o
6 2 1 573.75 485.26 37.93 o
7 2 1 518.70 532.13 46.13 o
8 2 1 1965.13 1995.13 75.86 o
9 2 1 1336.74 1466.89 123.01 o
1 3 1 32393.32 32657.52 430.54 o
2 3 1 69604.63 66698.52 809.83 o
3 3 1 1600.19 1344.54 33.83 o
4 3 1 9820.51 10204.55 112.76 o
5 3 1 11306.91 11618.16 133.26 o
6 3 1 327.32 355.26 36.90 o
7 3 1 2044.06 2051.17 54.33 o
8 3 1 2321.86 2442.75 70.73 o
9 3 1 75.55 352.19 94.31 <
2 4 1 25227.84 25763.08 533.05 o
3 4 1 9070.13 8998.47 164.02 o
4 4 1 14177.20 13719.54 153.77 o
5 4 1 6500.19 6647.44 91.23 o
6 4 1 8151.64 8192.96 102.51 o
7 4 1 1213.72 1313.00 51.26 o
8 4 1 232.29 347.26 65.61 o
9 4 1 795.69 815.77 133.26 o
3 5 1 13428.88 13785.61 287.03 o
4 5 1 6860.00 6592.24 123.01 o
5 5 1 776.00 951.04 47.15 o
6 5 1 2156.82 1932.55 96.36 o
7 5 1 7385.88 6832.52 112.76 o
8 5 1 289.49 422.17 68.68 o
9 5 1 140.95 107.91 112.76 <
4 6 1 1012.70 1269.32 77.91 o
5 6 1 5111.17 5063.26 133.26 o
7 6 1 538.80 617.06 64.58 o
8 6 1 1866.72 1882.48 112.76 o
9 6 1 1322.39 1501.07 164.02 o
4 7 1 250.13 10190.77 174.27 <
5 7 1 3049.69 3123.72 287.03 o
7 7 1 -55.26 22.25 194.77 <
8 7 1 3631.95 3522.03 102.51 o
6 8 1 3546.86 3760.52 553.56 o
8 8 1 969.03 955.56 123.01 o
8 9 1 135.83 276.71 205.02 <
0 0 2 9392.01 8059.53 164.02 o
1 0 2 31716.75 34128.56 348.54 o
2 0 2 72.28 78.13 22.55 o
3 0 2 9358.18 8913.58 123.01 o
4 0 2 1115.31 1230.80 48.18 o
5 0 2 14177.20 15729.99 164.02 o
7 0 2 14515.49 15696.02 184.52 o
8 0 2 688.56 720.14 112.76 o
9 0 2 939.00 497.94 317.78 o
0 1 2 99999.01 95668.98 2562.76 o
1 1 2 28477.42 28223.13 348.54 o
2 1 2 8779.00 9231.43 80.98 o
3 1 2 5893.33 6653.15 77.91 o
4 1 2 1486.40 1457.34 32.80 o
5 1 2 3698.58 3348.40 62.53 o
7 1 2 1521.26 1552.25 79.96 o
8 1 2 491.54 509.99 64.58 o
9 1 2 2044.06 2029.76 328.03 o
0 2 2 7863.58 9059.94 153.77 o
2 2 2 13685.15 13148.77 133.26 o
3 2 2 23587.67 24036.15 440.80 o
4 2 2 1769.33 1751.99 36.90 o
5 2 2 7082.45 7651.47 93.28 o
7 2 2 3835.94 3732.92 64.58 o
8 2 2 1205.52 1029.92 73.81 o
0 3 2 23300.64 20758.37 348.54 o
2 3 2 3503.81 3534.63 50.23 o
4 3 2 7212.64 6944.98 102.51 o
5 3 2 9421.74 8881.45 133.26 o
7 3 2 6089.12 6174.06 87.13 o
8 3 2 633.10 575.71 61.51 o
1 4 2 7873.83 7448.22 235.77 o
2 4 2 51552.53 50068.28 553.56 o
4 4 2 3768.29 3566.00 112.76 o
6 4 2 1053.81 1142.99 112.76 o
7 4 2 3504.83 3270.98 112.76 o
8 4 2 698.92 809.39 68.68 o
1 5 2 5433.06 5773.61 143.51 o
2 5 2 1973.33 1499.40 174.27 o
3 5 2 4586.32 4290.43 102.51 o
6 5 2 740.23 562.09 68.68 o
8 5 2 592.72 512.41 63.56 o
2 6 2 885.18 935.85 101.49 o
3 6 2 4496.11 4344.24 369.04 o
5 6 2 1361.34 1328.13 133.26 o
6 6 2 824.90 778.94 65.61 o
8 6 2 1283.43 1362.85 71.76 o
4 7 2 521.98 720.61 215.27 o
5 7 2 1489.48 1571.43 143.51 o
6 7 2 4139.37 4086.23 184.52 o
8 7 2 88.41 187.99 82.01 <
5 8 2 1337.76 3600.00 297.28 x
6 8 2 464.89 481.98 112.76 o
7 8 2 2349.54 2363.73 276.78 o
8 8 2 1934.37 1973.69 164.02 o
7 9 2 691.43 1438.06 266.53 o
1 0 3 7710.84 8287.52 102.51 o
2 0 3 517.27 558.24 65.61 o
3 0 3 38062.15 38585.04 379.29 o
4 0 3 3365.42 3553.38 74.83 o
5 0 3 17754.82 17768.85 194.77 o
6 0 3 269.91 250.41 67.66 o
7 0 3 11655.44 11059.18 174.27 o
8 0 3 1059.96 1064.17 98.41 o
0 1 3 11358.16 10284.08 143.51 o
1 1 3 870.11 585.01 44.08 o
2 1 3 56319.27 56579.06 543.31 o
3 1 3 5617.58 5788.48 123.01 o
4 1 3 195.90 221.50 43.05 o
5 1 3 8352.56 8328.85 101.49 o
6 1 3 1631.97 1557.79 76.88 o
7 1 3 842.94 862.86 65.61 o
8 1 3 2111.72 2248.10 77.91 o
0 2 3 27308.80 28043.03 317.78 o
2 2 3 2591.47 2655.47 71.76 o
3 2 3 13920.93 15078.99 194.77 o
4 2 3 6795.42 7465.80 89.18 o
5 2 3 401.43 718.87 41.00 o
6 2 3 906.50 937.03 60.48 o
7 2 3 1098.91 1127.16 60.48 o
8 2 3 -128.24 89.05 246.03 <
0 3 3 105.59 137.30 79.96 <
2 3 3 2349.54 2391.70 55.36 o
3 3 3 2689.88 2814.92 225.52 o
4 3 3 4703.18 4686.09 86.11 o
5 3 3 13080.34 13663.01 143.51 o
6 3 3 1152.22 1115.73 53.31 o
7 3 3 808.60 814.03 61.51 o
8 3 3 642.84 781.06 77.91 o
2 4 3 2471.53 2430.23 66.63 o
4 4 3 3120.42 3012.95 123.01 o
6 4 3 -9.31 37.85 194.77 <
7 4 3 5806.19 5454.55 123.01 o
8 4 3 304.25 443.07 82.01 o
1 5 3 4929.73 4982.34 174.27 o
2 5 3 15140.80 15795.60 205.02 o
6 5 3 5713.94 5754.39 112.76 o
7 5 3 1323.41 1290.18 68.68 o
8 5 3 1382.87 1391.49 123.01 o
0 6 3 518.70 701.59 153.77 o
1 6 3 876.36 846.10 83.03 o
2 6 3 6097.32 5987.09 153.77 o
3 6 3 507.84 684.35 100.46 o
6 6 3 1437.20 1445.59 68.68 o
7 6 3 3426.93 3424.57 133.26 o
8 6 3 177.14 205.09 143.51 <
1 7 3 2349.54 2458.82 215.27 o
3 7 3 3594.02 3497.15 164.02 o
4 7 3 899.32 967.16 133.26 o
5 7 3 6092.20 6005.85 235.77 o
6 7 3 349.87 246.09 123.01 o
7 7 3 121.47 169.73 82.01 <
8 7 3 459.35 408.11 123.01 o
4 8 3 1747.80 1741.59 194.77 o
5 8 3 2960.50 3006.09 123.01 o
7 8 3 5029.17 4898.08 225.52 o
8 8 3 436.69 481.89 174.27 o
5 9 3 -13.33 1070.02 256.28 <
7 9 3 531.00 396.65 174.27 o
1 0 4 25186.83 26637.13 891.84 o
2 0 4 1023.26 1266.33 59.46 o
5 0 4 9623.69 9594.06 194.77 o
7 0 4 -54.32 86.28 246.03 <
1 1 4 2567.89 2891.60 143.51 o
2 1 4 7999.92 7975.18 99.44 o
5 1 4 -58.84 20.75 215.27 <
6 1 4 -245.00 276.01 225.52 <
7 1 4 1068.16 1373.15 76.88 o
1 2 4 2885.67 2702.04 70.73 o
2 2 4 27852.10 29254.70 256.28 o
5 2 4 2133.24 1946.90 77.91 o
6 2 4 6361.80 6765.30 194.77 o
7 2 4 921.26 916.17 66.63 o
0 3 4 46.64 106.85 94.31 <
1 3 4 11491.43 11606.45 133.26 o
2 3 4 3230.11 3375.05 71.76 o
3 3 4 19128.46 19311.79 276.78 o
5 3 4 2317.76 2249.00 84.06 o
6 3 4 -13.42 192.02 225.52 <
7 3 4 4715.48 4538.43 101.49 o
0 4 4 3496.63 4063.12 112.76 o
1 4 4 6977.89 6836.69 102.51 o
2 4 4 895.02 923.63 52.28 o
3 4 4 3648.35 3569.27 84.06 o
5 4 4 4186.53 3777.90 98.41 o
6 4 4 1195.27 1103.95 79.96 o
7 4 4 432.70 488.42 76.88 o
0 5 4 2310.59 2386.06 112.76 o
1 5 4 335.11 690.09 102.51 o
3 5 4 569.75 654.25 65.61 o
4 5 4 5801.07 5819.72 143.51 o
5 5 4 495.23 613.32 61.51 o
6 5 4 1751.90 1636.66 77.91 o
7 5 4 441.00 429.78 83.03 o
0 6 4 765.75 729.48 184.52 o
1 6 4 10384.31 10743.71 215.27 o
3 6 4 101.44 131.16 77.91 <
4 6 4 2420.27 2353.76 90.21 o
5 6 4 2658.10 2441.21 112.76 o
6 6 4 3013.81 3067.19 143.51 o
7 6 4 87.10 93.81 79.96 <
0 7 4 1731.40 1706.27 246.03 o
2 7 4 1539.71 1429.47 153.77 o
4 7 4 352.02 394.30 97.38 o
5 7 4 456.17 471.01 123.01 o
6 7 4 86.17 219.39 112.76 <
7 7 4 2563.79 2477.93 164.02 o
2 8 4 298.31 398.34 133.26 o
4 8 4 -158.69 278.08 235.77 <
6 8 4 3406.42 3546.89 205.02 o
7 8 4 558.07 409.68 133.26 o
4 9 4 4364.90 4261.77 287.03 o
6 9 4 810.86 871.79 215.27 o
7 9 4 77.22 291.96 143.51 <
2 0 5 7040.42 7762.52 266.53 o
3 0 5 112.86 44.69 88.16 <
4 0 5 2214.23 2190.40 112.76 o
5 0 5 204.30 256.22 101.49 o
6 0 5 191.39 317.91 102.51 <
0 1 5 46.41 64.53 97.38 <
2 1 5 6491.99 6654.16 256.28 o
3 1 5 1564.31 1529.48 74.83 o
4 1 5 843.05 835.62 102.51 o
5 1 5 3154.25 3205.19 82.01 o
6 1 5 2020.48 1893.71 86.11 o
0 2 5 20645.62 19497.00 779.08 o
2 2 5 3862.60 3807.38 143.51 o
3 2 5 758.37 577.75 112.76 o
4 2 5 12352.52 12484.84 174.27 o
5 2 5 518.29 574.83 68.68 o
6 2 5 716.75 688.53 112.76 o
2 3 5 2197.83 2281.93 78.93 o
3 3 5 2606.84 2487.58 112.76 o
4 3 5 326.19 390.74 102.51 o
5 3 5 1039.46 1037.41 79.96 o
6 3 5 942.99 1030.14 79.96 o
2 4 5 1829.81 1879.55 80.98 o
3 4 5 171.81 227.38 88.16 <
5 4 5 1196.30 943.86 80.98 o
6 4 5 581.95 701.71 112.76 o
1 5 5 421.32 532.54 205.02 o
2 5 5 3077.37 2990.45 99.44 o
3 5 5 -90.84 24.59 205.02 <
5 5 5 545.46 444.65 83.03 o
6 5 5 2727.80 2604.70 112.76 o
0 6 5 2991.26 3145.80 727.82 o
1 6 5 2842.62 3033.44 215.27 o
2 6 5 454.84 513.20 123.01 o
3 6 5 -130.19 58.37 205.02 <
5 6 5 798.45 860.59 101.49 o
6 6 5 829.00 819.67 123.01 o
0 7 5 146.59 0.08 215.27 <
1 7 5 1483.33 2089.03 143.51 o
2 7 5 560.73 388.35 164.02 o
3 7 5 3735.48 3727.85 256.28 o
4 7 5 705.58 598.90 100.46 o
5 7 5 1664.77 1604.15 153.77 o
6 7 5 444.28 66.32 153.77 o
0 8 5 3182.95 3384.45 338.28 o
1 8 5 -6.66 231.17 205.02 <
2 8 5 688.36 608.73 184.52 o
3 8 5 575.08 276.74 287.03 o
4 8 5 3130.67 3228.32 235.77 o
5 8 5 1105.06 1095.04 246.03 o
6 8 5 1045.61 679.78 287.03 o
0 9 5 2749.33 2888.72 317.78 o
2 9 5 4784.17 4746.18 420.29 o
4 9 5 305.48 74.35 543.31 <
5 9 5 103.02 180.72 358.79 <
6 9 5 2552.51 2559.06 317.78 o
2 0 6 49.21 0.27 184.52 <
3 0 6 121.88 376.76 215.27 <
4 0 6 1375.69 1311.49 153.77 o
2 1 6 94.84 265.51 143.51 <
3 1 6 1941.55 1917.81 143.51 o
4 1 6 1178.87 1208.58 102.51 o
2 2 6 2124.02 2200.27 112.76 o
3 2 6 4284.94 3968.35 123.01 o
4 2 6 595.69 521.86 112.76 o
2 3 6 970.67 1188.44 133.26 o
3 3 6 1090.71 1178.86 112.76 o
4 3 6 1799.06 1843.85 123.01 o
2 4 6 -81.92 16.50 246.03 <
3 4 6 2266.51 2350.99 153.77 o
4 4 6 3187.05 3047.86 153.77 o
1 5 6 3691.40 3410.03 143.51 o
2 5 6 774.06 780.33 102.51 o
3 5 6 424.80 418.01 97.38 o
4 5 6 1474.10 1398.21 174.27 o
0 6 6 510.19 1023.48 194.77 o
1 6 6 436.49 307.45 89.18 o
2 6 6 30.92 266.91 123.01 <
3 6 6 1697.57 1651.03 133.26 o
4 6 6 367.71 464.89 184.52 o
0 7 6 118.60 36.48 133.26 <
1 7 6 772.01 711.69 133.26 o
2 7 6 1416.70 1445.03 194.77 o
3 7 6 -83.08 1.44 246.03 <
4 7 6 377.75 253.08 246.03 <
0 8 6 6296.20 5978.25 266.53 o
1 8 6 1222.95 1149.47 133.26 o
2 8 6 1378.77 1489.35 174.27 o
3 8 6 1159.39 1128.77 174.27 o
4 8 6 838.54 904.70 358.79 o
0 9 6 970.77 928.87 328.03 o
1 9 6 1954.88 2015.63 348.54 o
2 9 6 24.60 252.91 307.53 <
3 9 6 815.37 929.26 194.77 o
0 10 6 826.23 535.10 307.53 o
2 10 6 416.19 315.65 317.78 <
3 10 6 620.19 606.95 348.54 <
1 0 7 1649.39 1751.91 266.53 o
2 0 7 882.51 1027.64 184.52 o
0 1 7 137.47 605.14 143.51 <
1 1 7 1767.28 1812.59 174.27 o
2 1 7 40.07 262.76 143.51 <
0 2 7 937.87 1065.81 174.27 o
1 2 7 6483.79 6242.85 369.04 o
2 2 7 1055.86 1117.64 143.51 o
0 3 7 5679.08 5578.98 287.03 o
1 3 7 1851.34 1820.75 123.01 o
2 3 7 469.29 424.53 133.26 o
0 4 7 438.85 396.19 205.02 o
1 4 7 826.03 730.06 112.76 o
2 4 7 1117.36 1126.42 451.05 o
0 5 7 683.95 629.02 215.27 o
1 5 7 1798.03 1903.78 194.77 o
2 5 7 722.39 318.66 174.27 o
0 6 7 -112.25 45.98 328.03 <
1 6 7 2546.36 2502.93 287.03 o
0 7 7 1615.57 1647.89 235.77 o
1 7 7 398.77 724.36 430.54 <