#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/07/2100713.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_2100713_Fobs
loop_
_publ_author_name
'Wood, Peter A.'
'Forgan, Ross S.'
'Henderson, David'
'Parsons, Simon'
'Pidcock, Elna'
'Tasker, Peter A.'
'Warren, John E.'
_publ_section_title
;
 Effect of pressure on the crystal structure of salicylaldoxime-I, and
 the structure of salicylaldoxime-II at 5.93GPa
;
_journal_coeditor_code           SO5004
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1099
_journal_page_last               1111
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             05-05-24
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 110.62(2)
_cell_angle_gamma                90
_cell_length_a                   7.677(3)
_cell_length_b                   5.7731(8)
_cell_length_c                   12.159(3)
_[local]_cod_data_source_file    so50045_93GPasup8.hkl
_[local]_cod_data_source_block   5_93GPa
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
1 1 0 1073.12 1177.66 31.01 o
0 2 0 1053.54 1176.67 29.41 o
1 2 0 82.84 51.25 5.51 o
2 2 0 1964.20 1616.88 92.51 o
1 3 0 211.60 108.77 44.49 o
2 3 0 2011.83 1793.74 38.61 o
0 4 0 29.74 39.51 27.53 o
1 4 0 24.53 7.78 27.58 o
2 4 0 29.79 25.75 12.54 o
1 5 0 602.79 853.33 28.33 o
2 5 0 260.62 237.92 30.83 o
3 5 0 699.61 497.31 58.52 o
0 6 0 23.37 13.17 27.93 o
1 6 0 1093.90 1492.86 32.82 o
2 6 0 283.84 498.58 30.59 o
0 1 1 81.51 71.50 4.21 o
1 1 1 314.47 288.76 8.00 o
-1 2 1 770.20 823.46 20.71 o
0 2 1 3596.14 3776.87 58.91 o
1 2 1 572.85 436.55 14.20 o
-2 3 1 93.99 35.06 20.43 o
-1 3 1 123.39 139.23 53.22 o
0 3 1 117.93 263.20 46.11 o
1 3 1 492.49 993.97 35.80 o
2 3 1 1579.95 1809.75 28.00 o
-2 4 1 735.00 704.74 33.84 o
-1 4 1 40.14 31.04 21.61 o
0 4 1 119.06 146.90 12.47 o
1 4 1 87.89 11.23 27.20 o
2 4 1 10.35 9.92 8.87 o
3 4 1 52.54 85.67 28.96 o
-2 5 1 557.92 650.69 49.51 o
-1 5 1 1956.97 2162.19 45.11 o
0 5 1 12.50 12.55 14.47 o
1 5 1 76.54 145.97 23.67 o
2 5 1 88.20 137.25 57.06 o
-2 6 1 15.81 86.32 16.59 o
-1 6 1 232.19 304.18 23.02 o
0 6 1 363.71 525.28 22.25 o
1 6 1 74.42 116.20 18.80 o
2 6 1 40.97 50.91 29.31 o
0 0 2 1481.80 1043.34 34.81 o
0 1 2 4773.21 4799.45 96.72 o
1 1 2 137.66 134.33 5.81 o
-1 2 2 2.49 10.07 3.20 o
0 2 2 369.44 315.53 11.11 o
1 2 2 333.53 253.20 9.50 o
-2 3 2 1363.10 1226.95 34.21 o
-1 3 2 233.84 418.59 24.14 o
0 3 2 283.64 937.50 69.03 o
1 3 2 5725.29 5523.02 68.91 o
2 3 2 171.92 174.97 14.96 o
-2 4 2 287.31 330.45 27.74 o
-1 4 2 86.83 47.23 24.65 o
0 4 2 65.38 54.52 18.91 o
1 4 2 200.35 178.37 15.55 o
2 4 2 11.44 2.71 12.69 o
3 4 2 781.41 825.23 51.22 o
-2 5 2 148.30 149.77 22.87 o
-1 5 2 1818.67 2157.32 42.41 o
0 5 2 503.11 565.26 24.43 o
1 5 2 501.22 762.03 29.26 o
2 5 2 78.90 0.21 62.50 o
3 5 2 947.72 610.25 96.84 o
-2 6 2 15.30 49.92 17.59 o
-1 6 2 683.12 958.07 39.17 o
0 6 2 1303.26 1551.40 39.82 o
1 6 2 242.04 344.21 22.10 o
2 6 2 49.36 60.96 33.11 o
1 0 3 5766.68 5977.54 152.46 o
-1 1 3 8511.44 8617.62 213.88 o
0 1 3 89.68 56.13 9.35 o
1 1 3 524.53 558.33 11.50 o
-1 2 3 58.76 28.67 10.25 o
0 2 3 933.91 1000.13 17.70 o
1 2 3 1274.96 1282.31 31.61 o
2 2 3 91.07 235.89 20.88 o
-2 3 3 89.29 77.23 38.87 o
-1 3 3 75.59 85.96 9.89 o
0 3 3 125.26 141.69 9.43 o
1 3 3 2371.67 2271.13 30.50 o
2 3 3 378.84 356.71 15.01 o
3 3 3 694.82 873.62 41.58 o
-2 4 3 56.47 31.35 27.96 o
-1 4 3 97.02 106.02 12.10 o
0 4 3 28.08 5.43 12.82 o
1 4 3 12.00 24.82 11.12 o
2 4 3 272.75 286.33 40.55 o
3 4 3 72.14 30.80 57.81 o
-2 5 3 205.30 306.85 120.45 o
-1 5 3 100.48 157.87 16.73 o
0 5 3 11.85 32.20 14.06 o
1 5 3 759.13 665.07 36.45 o
2 5 3 50.47 22.67 28.88 o
3 5 3 35.78 21.29 37.38 o
-2 6 3 28.84 2.25 33.27 o
-1 6 3 461.43 523.51 34.61 o
0 6 3 17.03 2.49 19.64 o
1 6 3 38.32 117.61 30.53 o
0 0 4 1187.48 1133.89 34.02 o
-1 1 4 9842.81 8996.00 216.86 o
0 1 4 3133.83 2859.71 47.31 o
1 1 4 728.61 832.61 16.40 o
0 2 4 7528.80 7099.17 307.79 o
1 2 4 8.82 142.94 10.26 o
2 2 4 68.37 66.16 7.65 o
3 2 4 569.09 759.85 35.98 o
-2 3 4 545.77 643.83 69.18 o
-1 3 4 60.55 103.00 7.97 o
0 3 4 96.84 222.40 9.96 o
1 3 4 969.02 841.93 23.41 o
2 3 4 337.88 380.90 23.66 o
3 3 4 3375.77 4392.84 123.69 o
-2 4 4 1124.70 1237.46 61.40 o
-1 4 4 83.18 74.53 15.87 o
0 4 4 23.30 20.06 13.13 o
1 4 4 733.03 861.54 38.86 o
2 4 4 47.96 46.04 21.56 o
3 4 4 133.61 113.27 130.65 o
-2 5 4 5.66 45.14 7.46 o
-1 5 4 86.37 55.65 36.15 o
0 5 4 363.22 295.37 34.16 o
1 5 4 50.93 121.52 32.33 o
2 5 4 1262.54 569.63 48.74 o
3 5 4 222.83 435.24 24.25 o
-2 6 4 32.34 19.36 28.68 o
-1 6 4 296.96 412.71 45.64 o
0 6 4 21.08 0.53 23.77 o
1 0 5 6328.58 5756.70 221.35 o
-1 1 5 314.19 510.07 30.96 o
0 1 5 3177.99 3853.34 82.63 o
1 1 5 430.45 548.98 33.81 o
2 1 5 183.21 123.82 13.04 o
3 1 5 139.15 180.74 15.20 o
1 2 5 7.53 0.99 6.17 o
2 2 5 489.61 465.78 19.12 o
3 2 5 14.79 22.15 11.71 o
-1 3 5 11.30 21.42 7.60 o
0 3 5 100.20 83.49 16.21 o
1 3 5 427.23 338.32 28.07 o
2 3 5 18.35 4.67 10.76 o
3 3 5 1566.66 1895.59 37.71 o
-2 4 5 649.98 683.83 45.32 o
-1 4 5 1920.45 2187.82 43.61 o
0 4 5 30.09 47.16 33.77 o
1 4 5 21.36 0.75 20.15 o
2 4 5 64.00 101.28 24.94 o
3 4 5 523.25 503.62 105.16 o
-2 5 5 524.77 150.19 176.02 o
-1 5 5 158.64 201.33 40.38 o
0 5 5 34.73 28.59 43.43 o
1 5 5 688.29 530.00 53.58 o
2 5 5 57.51 92.71 37.46 o
0 0 6 33.07 50.30 30.96 o
2 0 6 918.22 1116.25 32.12 o
0 1 6 10.57 1069.18 13.68 x
1 1 6 125.64 107.24 7.41 o
2 1 6 75.93 39.07 13.09 o
3 1 6 10.73 3.59 12.39 o
-1 2 6 312.96 627.39 24.68 o
0 2 6 389.35 408.05 18.62 o
1 2 6 1770.71 1876.80 36.01 o
2 2 6 3725.26 4024.56 145.42 o
3 2 6 164.46 97.58 24.06 o
-1 3 6 668.21 559.44 34.25 o
0 3 6 540.96 658.43 44.06 o
1 3 6 45.02 14.27 15.03 o
2 3 6 1134.91 1374.10 45.94 o
3 3 6 607.85 275.30 108.04 o
-2 4 6 7.43 39.28 8.10 o
-1 4 6 110.10 83.29 49.84 o
0 4 6 1024.35 980.55 38.33 o
1 4 6 83.61 107.64 21.80 o
2 4 6 47.22 43.27 42.69 o
3 4 6 450.82 283.60 36.03 o
-1 5 6 998.24 639.68 118.06 o
0 5 6 172.26 31.07 53.60 o
1 5 6 15.56 3.77 19.52 o
2 5 6 28.57 13.88 33.41 o
-1 0 7 501.90 192.62 110.27 o
1 0 7 40.63 141.71 14.46 o
3 0 7 88.21 82.85 32.11 o
-1 1 7 1829.52 1507.35 43.91 o
0 1 7 23.95 4.49 27.59 o
1 1 7 189.88 262.95 13.54 o
2 1 7 416.75 374.88 32.91 o
3 1 7 28.02 3.57 33.51 o
-1 2 7 637.22 623.78 45.22 o
0 2 7 195.21 211.72 53.84 o
1 2 7 577.04 587.00 38.19 o
2 2 7 1943.83 1742.22 66.44 o
3 2 7 1051.66 637.25 85.91 o
-1 3 7 22.61 0.43 26.10 o
0 3 7 117.17 138.66 24.70 o
1 3 7 426.61 318.71 37.86 o
2 3 7 420.10 325.22 66.42 o
3 3 7 790.42 180.64 88.28 x
-1 4 7 1408.38 1495.56 50.14 o
0 4 7 127.38 98.11 26.21 o
1 4 7 1041.29 1287.33 23.61 o
2 4 7 69.15 43.81 38.08 o
3 4 7 311.10 128.53 55.55 o
-2 5 7 415.35 2.29 176.44 x
-1 5 7 50.81 20.99 62.56 o
0 5 7 178.85 188.51 26.18 o
1 5 7 22.78 1.39 27.31 o
0 0 8 27.65 21.85 33.36 o
2 0 8 801.85 334.63 63.52 o
-1 1 8 362.50 419.34 34.26 o
0 1 8 264.37 140.07 43.17 o
1 1 8 393.23 269.52 40.63 o
2 1 8 105.23 60.43 22.25 o
3 1 8 866.53 478.91 90.32 o
-1 2 8 80.41 121.87 31.04 o
0 2 8 270.95 210.97 49.59 o
1 2 8 384.27 283.95 63.03 o
2 2 8 471.91 485.41 42.08 o
3 2 8 3009.18 47.33 416.57 x
-1 3 8 303.21 343.14 147.85 o
0 3 8 45.47 23.51 41.10 o
1 3 8 460.82 164.96 194.04 o
2 3 8 2441.27 2227.14 46.71 o
3 3 8 164.77 41.69 40.00 o
-1 4 8 383.08 271.14 134.37 o
0 4 8 179.99 51.83 32.30 o
1 4 8 663.08 777.51 48.74 o
2 4 8 569.69 363.29 79.69 o
-1 5 8 22.17 13.27 27.07 o
-1 0 9 40.36 30.21 45.67 o
1 0 9 135.46 5.13 31.86 o
-1 1 9 25.76 81.66 24.01 o
0 1 9 4250.03 4207.15 134.58 o
1 1 9 463.74 352.15 36.62 o
2 1 9 773.71 617.09 98.12 o
3 1 9 134.54 120.70 147.97 o
-1 2 9 918.10 736.31 88.64 o
0 2 9 744.51 732.81 59.51 o
1 2 9 303.39 296.15 56.01 o
2 2 9 1802.75 39.51 345.13 x
3 2 9 117.24 59.73 25.22 o
-1 3 9 149.21 46.64 56.77 o
0 3 9 69.76 24.14 66.23 o
1 3 9 86.16 4.51 93.47 o
2 3 9 28.54 25.07 30.94 o
-1 4 9 44.05 17.75 53.53 o
0 4 9 20.75 51.66 25.69 o
1 4 9 568.84 525.80 72.71 o
0 0 10 179.44 330.85 75.99 o
-1 1 10 17.54 0.43 21.18 o
0 1 10 2107.61 2076.12 150.82 o
1 1 10 691.72 384.82 54.48 o
2 1 10 26.52 31.91 28.95 o
3 1 10 271.00 484.85 274.34 o
-1 2 10 1115.50 47.46 217.14 x
0 2 10 378.24 102.06 86.05 o
1 2 10 676.32 38.46 105.37 x
2 2 10 26.74 45.94 30.63 o
-1 3 10 353.89 125.61 78.83 o
0 3 10 62.88 2.37 61.30 o
1 3 10 199.99 156.72 70.39 o
-1 4 10 121.89 31.23 78.72 o
-1 0 11 491.36 1028.94 175.37 o
-1 1 11 53.70 125.66 66.14 o
0 1 11 168.38 43.09 100.49 o
1 1 11 43.83 63.56 50.26 o
2 1 11 202.92 135.51 56.66 o
-1 2 11 703.18 239.67 89.86 o
0 2 11 486.08 826.56 127.81 o
1 2 11 23.25 7.92 27.51 o
-1 3 11 34.14 21.01 33.74 o
0 3 11 24.67 5.62 25.71 o
-1 1 12 421.67 256.21 220.02 o
0 1 12 28.36 0.34 28.04 o
-1 2 12 54.16 0.09 43.30 o
0 2 12 84.63 37.78 36.15 o