#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/46/2104657.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_2104657_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           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             09-02-18
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 93.590(5)
_cell_angle_gamma                90
_cell_length_a                   6.5299(5)
_cell_length_b                   7.6432(6)
_cell_length_c                   11.6081(9)
_[local]_cod_data_source_file    ws5073SPMambientsup20.hkl
_[local]_cod_data_source_block   SPMambient
#BEGIN Tags that were not found in dictionaries:
_oxford_structure_analysis_title 'sp8031 in P2(1)'
#END Tags that were not found in dictionaries
loop_
_refln_index_h
_refln_index_k
_refln_index_l
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_refln_F_squared_calc
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0 -10 0 94.28 24.48 24.87 o
1 -10 0 60.09 36.55 25.90 o
1 -9 0 237.25 199.47 47.66 o
2 -9 0 51.80 39.07 18.65 o
3 -9 0 498.34 365.27 94.28 o
0 -8 0 267.30 358.46 56.98 o
1 -8 0 189.08 217.23 22.79 o
2 -8 0 275.59 196.09 62.16 o
3 -8 0 53.87 86.64 23.83 o
4 -8 0 472.44 416.87 88.06 o
5 -8 0 27.97 25.08 24.87 o
1 -7 0 522.17 536.66 56.98 o
2 -7 0 675.50 526.41 103.60 o
3 -7 0 682.75 787.63 113.96 o
4 -7 0 82.88 117.18 21.76 o
5 -7 0 322.21 439.50 55.95 o
6 -7 0 448.61 252.12 45.59 o
1 -6 0 270.41 275.99 52.84 o
2 -6 0 3979.45 3915.19 80.81 o
3 -6 0 816.92 919.44 38.33 o
4 -6 0 1203.88 1144.10 49.73 o
5 -6 0 208.76 183.26 16.58 o
6 -6 0 319.10 381.16 40.41 o
7 -6 0 77.70 58.12 20.72 o
1 -5 0 4021.92 3837.50 90.14 o
2 -5 0 528.90 565.31 32.12 o
3 -5 0 3014.89 2895.77 97.39 o
4 -5 0 1593.44 1411.36 49.73 o
5 -5 0 413.69 367.64 16.58 o
6 -5 0 254.66 230.77 13.47 o
7 -5 0 199.44 156.05 51.80 o
8 -5 0 138.83 122.60 32.12 o
0 -4 0 24616.41 22257.89 341.89 o
1 -4 0 3741.16 3782.50 55.95 o
2 -4 0 423.02 443.48 12.43 o
3 -4 0 431.62 352.59 11.40 o
4 -4 0 156.96 99.24 7.87 o
5 -4 0 1165.55 1018.00 43.51 o
6 -4 0 549.62 442.09 18.65 o
7 -4 0 469.33 477.08 66.31 o
8 -4 0 40.41 54.11 45.59 o
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2 -3 0 1573.75 1637.02 27.97 o
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7 -3 0 300.45 265.01 19.68 o
8 -3 0 360.85 320.08 19.68 o
0 -2 0 34531.36 31697.88 1657.67 o
1 -2 0 12142.44 11876.82 248.65 o
2 -2 0 36499.84 33769.33 808.11 o
3 -2 0 1011.18 1106.34 56.98 o
4 -2 0 940.31 911.31 34.19 o
5 -2 0 785.63 734.78 22.79 o
6 -2 0 2370.47 2228.31 64.23 o
7 -2 0 281.60 278.83 29.01 o
8 -2 0 98.94 140.68 31.08 o
9 -2 0 62.16 39.52 11.40 o
1 -1 0 99999.01 108314.87 1968.48 o
2 -1 0 2118.71 2089.53 78.74 o
3 -1 0 7119.70 6937.94 91.17 o
4 -1 0 110.34 100.29 8.39 o
5 -1 0 8305.97 8426.40 124.33 o
6 -1 0 165.97 104.64 16.58 o
7 -1 0 1209.06 1318.48 40.41 o
8 -1 0 106.71 31.34 11.40 o
9 -1 0 56.98 33.71 24.87 o
1 0 0 2940.29 3235.27 43.51 o
2 0 0 22430.36 21928.52 259.01 o
3 0 0 4887.02 4881.88 89.10 o
4 0 0 13541.10 13659.96 155.41 o
5 0 0 702.54 701.70 25.90 o
6 0 0 5993.52 6257.96 103.60 o
7 0 0 51.21 21.51 9.32 o
8 0 0 88.06 16.16 33.15 o
9 0 0 11.40 1.44 21.76 o
2 1 0 2177.77 2111.31 39.37 o
3 1 0 7248.17 7140.61 134.69 o
4 1 0 125.98 107.97 11.40 o
5 1 0 8226.19 8403.78 145.05 o
6 1 0 142.77 112.43 18.65 o
7 1 0 1197.67 1316.24 40.41 o
8 1 0 63.72 34.75 21.76 o
9 1 0 78.74 37.00 32.12 o
0 2 0 35070.10 31282.98 476.58 o
1 2 0 12805.51 11895.74 207.21 o
2 2 0 37971.03 34253.52 1036.04 o
3 2 0 1058.84 1125.91 30.05 o
4 2 0 875.46 949.80 25.90 o
5 2 0 770.92 754.11 56.98 o
6 2 0 2217.14 2197.31 73.56 o
7 2 0 280.77 285.06 17.61 o
8 2 0 140.38 143.44 32.12 o
9 2 0 58.02 40.23 24.87 o
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2 3 0 1515.73 1625.10 38.33 o
3 3 0 3042.86 2829.08 90.14 o
4 3 0 370.80 268.35 34.19 o
5 3 0 862.51 834.11 27.97 o
6 3 0 1025.68 1040.36 34.19 o
7 3 0 274.03 258.19 20.72 o
8 3 0 319.62 317.24 95.32 o
0 4 0 25383.09 21894.71 424.78 o
1 4 0 3793.99 3771.52 82.88 o
2 4 0 374.53 409.51 21.76 o
3 4 0 408.72 343.39 38.33 o
4 4 0 120.49 81.85 10.36 o
5 4 0 964.76 1001.99 33.15 o
6 4 0 464.15 422.37 26.94 o
7 4 0 430.99 466.50 72.52 o
8 4 0 68.38 54.29 22.79 o
1 5 0 3827.15 3793.53 90.14 o
2 5 0 481.76 557.14 29.01 o
3 5 0 2904.03 2920.47 176.13 o
4 5 0 1712.58 1414.57 134.69 o
5 5 0 379.19 353.68 65.27 o
6 5 0 241.40 224.30 31.08 o
0 6 0 4347.24 4182.71 207.21 o
1 6 0 250.72 273.87 21.76 o
2 6 0 4092.38 3909.00 217.57 o
3 6 0 813.29 926.46 90.14 o
4 6 0 1029.83 1153.32 103.60 o
5 6 0 233.11 181.61 51.80 o
6 6 0 415.45 368.43 48.69 o
1 7 0 573.45 523.56 35.23 o
2 7 0 560.50 533.73 94.28 o
3 7 0 828.84 800.95 98.42 o
4 7 0 85.99 120.37 24.87 o
5 7 0 384.37 429.50 67.34 o
6 7 0 364.69 259.55 61.13 o
0 8 0 417.53 335.76 44.55 o
1 8 0 243.47 219.05 49.73 o
2 8 0 222.75 195.81 50.77 o
3 8 0 71.49 87.22 25.90 o
4 8 0 382.30 415.60 70.45 o
5 8 0 54.91 26.83 23.83 o
1 9 0 242.43 185.80 29.01 o
2 9 0 29.01 38.79 17.61 o
3 9 0 468.29 365.94 80.81 o
0 10 0 98.42 23.30 20.72 o
1 10 0 80.81 36.63 20.72 o
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0 -10 1 67.34 75.50 11.40 o
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0 -9 1 245.02 195.75 45.59 o
1 -9 1 138.83 83.77 36.26 o
2 -9 1 113.96 65.50 36.26 o
3 -9 1 87.03 55.72 24.87 o
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-4 -8 1 18.65 6.28 18.65 o
-3 -8 1 213.43 170.68 49.73 o
-2 -8 1 109.82 135.40 42.48 o
-1 -8 1 469.85 427.94 73.56 o
0 -8 1 462.59 481.96 39.37 o
1 -8 1 237.25 232.90 25.90 o
2 -8 1 154.37 128.70 43.51 o
3 -8 1 5.18 9.81 19.68 o
4 -8 1 378.16 310.51 79.78 o
5 -8 1 99.46 78.44 40.41 o
-6 -7 1 242.95 218.42 18.65 o
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-4 -7 1 56.98 46.26 17.61 o
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-2 -7 1 1165.55 1163.99 113.96 o
-1 -7 1 118.11 102.97 40.41 o
0 -7 1 331.53 265.90 64.23 o
1 -7 1 132.61 94.48 36.26 o
4 -7 1 325.32 240.38 68.38 o
6 -7 1 101.53 100.14 37.30 o
-7 -6 1 782.21 615.81 69.41 o
-6 -6 1 116.04 91.57 8.81 o
-5 -6 1 412.35 380.06 29.01 o
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-3 -6 1 1472.22 1455.78 54.91 o
-2 -6 1 485.39 404.11 32.12 o
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0 -6 1 372.98 330.11 66.31 o
1 -6 1 136.76 96.02 34.19 o
2 -6 1 1993.35 2120.94 113.96 o
3 -6 1 910.68 823.36 65.27 o
4 -6 1 367.80 361.39 34.19 o
5 -6 1 241.40 252.25 18.65 o
6 -6 1 302.52 230.07 18.65 o
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1 -5 1 442.70 386.73 15.54 o
2 -5 1 4569.99 4513.38 76.67 o
3 -5 1 426.75 434.03 17.61 o
4 -5 1 1469.11 1301.98 43.51 o
5 -5 1 88.70 61.28 7.25 o
6 -5 1 584.54 482.44 21.76 o
7 -5 1 211.87 141.66 14.50 o
8 -5 1 451.72 354.38 48.69 o
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0 -4 1 2057.58 2094.90 52.84 o
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3 -4 1 7253.35 7370.73 95.32 o
4 -4 1 250.52 215.49 16.58 o
5 -4 1 526.41 484.83 19.68 o
6 -4 1 224.82 172.00 23.83 o
7 -4 1 1040.19 909.14 155.41 o
8 -4 1 23.83 39.35 21.76 o
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1 0 16 969.74 577.92 113.96 o
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1 1 16 228.97 99.75 52.84 o
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