#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/52/2215204.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_2215204_Fobs
loop_
_publ_author_name
'Jenkinson, Sarah F.'
'Cowley, Andrew'
'Kato, Atsushi'
'Kato, Noriko'
'Hollinshead, Jackie'
'Nash, Robert J.'
'Booth, Kathrine V.'
'Fleet, George W. J.'
_publ_section_title
;
 (2<i>R</i>,3<i>S</i>)-3-Hydroxy-<i>N</i>,<i>N</i>-dimethylproline
 monohydrate
;
_journal_coeditor_code           LH2473
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3717
_journal_volume                  63
_journal_year                    2007
_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             07-04-12
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 109.195(2)
_cell_angle_gamma                90
_cell_length_a                   6.0647(2)
_cell_length_b                   7.1798(2)
_cell_length_c                   10.1956(2)
_[local]_cod_data_source_file    lh2473Isup2.hkl
_[local]_cod_data_source_block   I
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
0 -8 0 19700.80 19546.12 321.05 o
1 -8 0 19012.17 17960.45 322.77 o
2 -8 0 1864.18 2439.32 164.22 o
3 -8 0 24142.50 21092.06 282.55 o
1 -7 0 44918.20 46969.75 558.42 o
2 -7 0 2813.70 3202.89 201.67 o
3 -7 0 5548.28 7213.53 211.79 o
4 -7 0 1312.66 1303.30 143.63 o
0 -6 0 70460.79 67631.73 703.57 o
1 -6 0 124599.50 124348.16 937.10 o
2 -6 0 24284.40 25781.64 444.31 o
3 -6 0 19373.40 20500.87 401.73 o
4 -6 0 3914.67 5515.51 184.00 o
5 -6 0 12634.30 11432.49 231.05 o
2 -5 0 319.05 192.82 199.28 <
3 -5 0 25464.25 27973.66 461.49 o
4 -5 0 9969.16 9964.71 294.03 o
5 -5 0 16980.80 15213.93 323.50 o
3 -4 0 46128.80 41817.24 585.38 o
4 -4 0 83071.79 95657.17 813.69 o
5 -4 0 28007.03 27417.02 447.14 o
6 -4 0 10890.73 9845.41 211.71 o
4 -3 0 41087.45 46577.39 558.48 o
5 -3 0 84847.13 91132.26 801.97 o
6 -3 0 2684.40 3207.85 198.56 o
4 -2 0 43871.80 44954.91 547.53 o
5 -2 0 52354.70 52667.90 636.74 o
6 -2 0 41421.70 41608.06 511.42 o
1 -1 0 758573.50 811006.56 1824.72 o
2 -1 0 218206.98 204219.28 1300.35 o
3 -1 0 171358.50 176249.38 1447.59 o
4 -1 0 12335.00 13299.51 484.71 o
5 -1 0 14364.97 14944.16 348.49 o
6 -1 0 35372.60 36488.45 486.36 o
7 -1 0 671.69 595.55 153.33 o
1 0 0 7971.02 11446.15 167.06 o
2 0 0 55.20 5.70 171.78 <
3 0 0 68938.25 59048.02 887.61 o
4 0 0 1177.10 533.81 607.23 <
5 0 0 1927.49 2238.40 245.81 o
6 0 0 12115.80 11768.96 306.48 o
7 0 0 21768.00 19000.61 287.69 o
1 1 0 742458.56 810865.88 1715.51 o
2 1 0 219280.50 204930.70 1245.98 o
3 1 0 169743.00 175965.83 1377.89 o
4 1 0 12019.30 13104.80 555.14 o
5 1 0 14498.55 15065.66 341.54 o
0 2 0 872412.56 942545.44 2239.04 o
1 2 0 303522.50 289198.97 1370.08 o
2 2 0 263152.03 232554.64 1495.89 o
3 2 0 44386.75 44756.36 746.48 o
4 2 0 43557.17 44643.18 682.65 o
5 2 0 53968.00 52797.00 621.48 o
1 3 0 152730.00 124148.16 1201.29 o
2 3 0 12156.15 11103.12 392.74 o
3 3 0 1320.31 677.33 415.68 o
4 3 0 41825.70 46159.85 816.81 o
5 3 0 87095.99 90831.20 785.09 o
6 3 0 2788.79 3164.93 197.73 o
0 4 0 46332.13 41320.80 758.75 o
1 4 0 248531.80 214578.25 1859.73 o
2 4 0 20683.45 13612.79 593.14 o
3 4 0 46093.15 41398.07 823.30 o
4 4 0 83738.00 94362.55 796.51 o
5 4 0 28539.80 27975.41 443.23 o
6 4 0 11078.70 9823.38 203.19 o
1 5 0 66063.09 69058.06 1045.80 o
2 5 0 173.21 163.43 657.13 <
3 5 0 25740.30 27824.82 448.26 o
4 5 0 10184.50 10101.97 285.64 o
5 5 0 17693.20 15283.90 317.22 o
0 6 0 69870.10 68368.98 693.72 o
1 6 0 124802.51 124022.64 924.69 o
2 6 0 24516.20 25800.33 440.68 o
3 6 0 20685.10 21063.69 409.01 o
4 6 0 4245.34 5447.52 197.46 o
5 6 0 12952.60 11238.69 226.97 o
1 7 0 45664.20 47418.95 570.67 o
2 7 0 3316.96 3250.52 195.26 o
3 7 0 6025.03 7139.24 209.67 o
4 7 0 1440.82 1310.67 112.52 o
0 8 0 19767.80 19926.70 313.58 o
1 8 0 19326.60 18094.15 314.23 o
2 8 0 1917.93 2408.44 153.80 o
-3 -8 1 10523.90 9684.26 203.98 o
-2 -8 1 5010.19 5267.33 185.60 o
-1 -8 1 1303.80 1410.37 177.62 o
0 -8 1 7957.67 7604.98 232.14 o
1 -8 1 1681.55 1928.98 190.78 o
2 -8 1 25715.40 24603.58 326.32 o
-4 -7 1 5757.24 5526.55 172.25 o
-3 -7 1 1936.75 1835.42 140.93 o
-2 -7 1 20249.37 21804.26 384.91 o
-1 -7 1 8989.32 9415.60 273.66 o
0 -7 1 69130.09 64778.52 682.33 o
1 -7 1 4228.73 4853.97 223.69 o
2 -7 1 9565.69 9651.91 255.50 o
3 -7 1 6824.92 6463.04 205.03 o
4 -7 1 9771.47 8942.79 196.55 o
-5 -6 1 6514.48 6527.61 179.18 o
-4 -6 1 2060.83 2790.31 175.46 o
-3 -6 1 27696.15 25515.22 486.26 o
-2 -6 1 78634.99 87942.15 797.21 o
-1 -6 1 10554.20 10266.32 300.11 o
0 -6 1 32761.37 31647.77 482.49 o
1 -6 1 72985.95 80692.65 729.80 o
2 -6 1 23994.50 26917.70 429.20 o
3 -6 1 4600.62 6741.66 210.87 o
4 -6 1 1302.66 1557.19 192.27 o
-5 -5 1 2845.08 2600.13 193.04 o
-4 -5 1 1966.81 3039.77 243.36 o
-3 -5 1 61126.65 56679.71 703.58 o
-2 -5 1 84376.70 83133.38 785.11 o
1 -5 1 5952.73 6343.13 261.57 o
2 -5 1 1149.94 1010.01 256.85 o
3 -5 1 50887.15 53721.79 650.40 o
4 -5 1 10294.30 10946.55 292.12 o
5 -5 1 15586.50 16396.35 292.08 o
-6 -4 1 14465.40 14079.34 269.12 o
-5 -4 1 5558.53 5656.74 233.33 o
-4 -4 1 132913.50 140946.39 999.24 o
-3 -4 1 3373.86 3393.03 239.78 o
3 -4 1 21132.15 23108.01 404.76 o
4 -4 1 46117.77 48606.75 606.95 o
5 -4 1 1661.40 1510.97 214.14 o
6 -4 1 16371.00 14720.77 241.99 o
-6 -3 1 6712.49 8050.21 217.11 o
-5 -3 1 110334.51 119780.27 921.74 o
-4 -3 1 5872.81 8868.01 248.36 o
4 -3 1 1397.29 1244.98 224.87 o
5 -3 1 9166.36 8713.29 279.08 o
6 -3 1 658.75 940.08 172.83 o
-7 -2 1 31484.10 28684.23 330.97 o
-6 -2 1 4738.46 5189.26 210.72 o
-5 -2 1 52336.58 54192.86 629.31 o
-4 -2 1 34691.30 34045.48 489.76 o
2 -2 1 142327.52 151990.50 1271.71 o
3 -2 1 20355.75 19666.52 583.86 o
4 -2 1 122242.66 118342.38 941.67 o
5 -2 1 49255.17 54131.57 620.77 o
6 -2 1 7900.99 8137.64 224.16 o
-7 -1 1 18453.60 15526.34 281.87 o
-6 -1 1 6808.73 7914.20 252.90 o
-5 -1 1 39380.00 42524.63 549.40 o
-3 -1 1 17706.50 14833.58 448.83 o
-2 -1 1 478292.03 471253.75 991.15 o
1 -1 1 714594.00 717693.25 2009.40 o
2 -1 1 46064.55 38352.94 666.79 o
3 -1 1 62624.65 54398.97 948.25 o
4 -1 1 68244.95 79186.51 860.70 o
5 -1 1 247.47 414.66 241.66 <
6 -1 1 37974.80 38835.69 467.82 o
-7 0 1 50957.89 43694.79 468.56 o
-6 0 1 15261.10 14744.73 350.70 o
-5 0 1 57256.90 59737.11 667.52 o
-3 0 1 486150.66 476848.25 2060.06 o
-2 0 1 761242.00 770968.38 1958.85 o
-1 0 1 509021.38 596548.06 1013.69 o
0 0 1 79166.84 81003.59 368.67 o
1 0 1 229141.00 224546.67 1067.09 o
2 0 1 3861.40 2821.14 212.67 o
3 0 1 12397.85 15072.87 444.71 o
4 0 1 6753.26 7479.65 325.10 o
5 0 1 68577.55 72292.75 711.68 o
6 0 1 25286.50 24886.52 376.21 o
-7 1 1 18639.60 15306.58 268.37 o
-6 1 1 7374.21 8093.70 260.40 o
-5 1 1 39558.30 42599.80 551.25 o
-4 1 1 31571.00 27680.96 700.65 o
-3 1 1 17935.70 14843.89 408.11 o
-2 1 1 463213.00 471984.69 1518.80 o
-1 1 1 786101.31 911548.75 1566.57 o
0 1 1 678220.50 703074.56 1586.64 o
1 1 1 719134.00 719013.94 2027.05 o
2 1 1 45271.85 38548.47 657.18 o
3 1 1 63433.60 53987.89 941.34 o
4 1 1 69963.73 79038.01 863.27 o
5 1 1 325.84 398.69 230.76 <
6 1 1 38445.40 38407.59 442.45 o
-6 2 1 5067.97 5064.69 197.21 o
-5 2 1 54435.35 54350.45 618.80 o
-3 2 1 107194.99 102900.04 1224.90 o
-2 2 1 230165.52 220639.62 1219.92 o
-1 2 1 233620.00 248577.89 1146.55 o
0 2 1 40102.53 33889.84 494.67 o
1 2 1 875685.50 898997.62 2603.02 o
2 2 1 144833.50 152275.98 1243.41 o
3 2 1 20571.95 19483.71 570.09 o
4 2 1 124065.74 118150.41 1263.57 o
5 2 1 49582.70 53581.89 606.99 o
6 2 1 7853.81 7981.63 205.21 o
-4 3 1 5891.92 8897.02 625.85 o
-3 3 1 256156.98 241102.94 2119.15 o
-2 3 1 409335.34 372333.56 2090.01 o
-1 3 1 138546.20 112415.52 1153.71 o
0 3 1 103342.80 93847.26 970.55 o
1 3 1 194619.00 190420.27 1454.82 o
2 3 1 309177.47 276567.75 2031.51 o
3 3 1 88010.80 81965.15 1220.40 o
4 3 1 1422.21 1272.37 176.33 o
5 3 1 8695.74 8651.30 265.07 o
6 3 1 634.77 949.88 195.43 o
-5 4 1 5543.02 5719.19 220.80 o
-4 4 1 135302.00 141023.12 990.41 o
-3 4 1 3049.84 3315.81 495.84 o
-2 4 1 20334.57 21660.99 608.11 o
-1 4 1 82607.27 80731.99 1065.18 o
0 4 1 16825.64 13821.28 489.34 o
1 4 1 329545.22 324737.97 2213.84 o
2 4 1 144666.02 148751.88 1556.12 o
3 4 1 21872.40 22834.69 399.05 o
4 4 1 46261.80 48691.68 600.51 o
5 4 1 1665.19 1634.22 206.37 o
-5 5 1 3054.54 2610.66 166.01 o
-4 5 1 1859.76 3031.46 218.38 o
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0 5 1 143178.50 134465.98 1623.05 o
1 5 1 5690.15 6332.68 550.33 o
2 5 1 1020.54 1130.22 805.72 <
3 5 1 51816.20 54275.24 633.15 o
4 5 1 10510.40 10901.79 287.23 o
5 5 1 15650.30 16305.58 285.53 o
-5 6 1 6603.18 6489.30 171.22 o
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0 6 1 32369.50 31040.22 472.58 o
1 6 1 74431.95 80603.07 725.76 o
2 6 1 23710.25 27258.15 421.81 o
3 6 1 4517.57 6618.53 205.70 o
4 6 1 1531.29 1555.61 172.71 o
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1 7 1 4266.45 4773.66 220.29 o
2 7 1 9393.43 9795.73 255.16 o
3 7 1 7197.91 6626.35 211.57 o
4 7 1 9895.36 9035.46 194.22 o
-3 8 1 11027.40 9895.18 201.09 o
-2 8 1 4916.83 5247.86 163.32 o
-1 8 1 1392.68 1458.39 165.12 o
0 8 1 7935.39 7492.92 211.51 o
1 8 1 1872.14 2002.54 186.12 o
2 8 1 25178.00 24788.49 314.97 o
-3 -8 2 14123.20 13371.04 231.53 o
-2 -8 2 54321.61 52046.96 503.64 o
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0 -8 2 278.83 691.42 196.65 <
1 -8 2 57002.39 55998.92 494.39 o
2 -8 2 14338.70 13424.11 235.60 o
-4 -7 2 15462.47 14379.17 271.57 o
-3 -7 2 6445.65 7006.25 226.05 o
-2 -7 2 83675.22 82486.14 768.45 o
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0 -7 2 5457.37 5521.19 223.59 o
1 -7 2 1105.38 1407.58 227.28 o
2 -7 2 8280.48 8064.85 235.78 o
3 -7 2 6426.27 6207.82 198.15 o
-5 -6 2 7303.93 6099.59 188.83 o
-4 -6 2 47621.38 46910.86 561.83 o
-3 -6 2 54333.44 54737.29 658.10 o
-2 -6 2 18036.20 19376.41 391.15 o
-1 -6 2 17122.10 20181.64 367.92 o
0 -6 2 2929.13 3613.48 238.08 o
1 -6 2 12969.95 14237.85 327.34 o
2 -6 2 65281.15 59869.58 695.32 o
3 -6 2 8405.18 8129.95 253.46 o
4 -6 2 17828.10 17526.19 306.22 o
-5 -5 2 9347.37 10312.24 256.67 o
-4 -5 2 22883.21 23461.64 428.50 o
-3 -5 2 9839.94 10818.84 296.19 o
-2 -5 2 7323.51 6807.63 241.56 o
-1 -5 2 195497.00 194686.05 1129.76 o
0 -5 2 261.15 130.14 195.28 <
1 -5 2 39767.06 36600.64 517.95 o
2 -5 2 6823.04 7349.70 247.25 o
3 -5 2 1526.28 1749.56 209.06 o
4 -5 2 14665.60 15662.55 333.04 o
5 -5 2 22160.00 19274.44 314.97 o
-6 -4 2 4885.18 4945.02 171.91 o
-5 -4 2 12439.47 14179.58 317.70 o
-4 -4 2 10645.95 11540.53 301.78 o
-3 -4 2 150568.33 144784.78 1017.34 o
2 -4 2 75496.30 73439.49 710.96 o
3 -4 2 38015.83 38564.18 541.54 o
4 -4 2 27669.87 27736.01 460.62 o
5 -4 2 3395.42 3262.25 170.32 o
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-4 -3 2 102091.66 102518.31 861.42 o
3 -3 2 34808.57 37381.59 488.71 o
4 -3 2 9876.64 10232.28 293.59 o
5 -3 2 55095.34 54252.29 613.19 o
6 -3 2 12930.85 12365.70 219.38 o
-7 -2 2 2113.05 2362.64 161.75 o
-6 -2 2 30876.93 28744.41 479.06 o
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-4 -2 2 13887.05 12913.66 320.36 o
1 -2 2 114069.00 104393.20 1009.20 o
2 -2 2 310563.47 291069.34 2000.56 o
3 -2 2 130168.00 129023.62 1534.29 o
4 -2 2 69356.49 76290.56 723.53 o
5 -2 2 16439.28 16491.98 357.53 o
6 -2 2 29449.47 28088.67 362.75 o
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0 -1 2 54926.50 55906.41 456.73 o
1 -1 2 96071.79 88367.47 840.65 o
2 -1 2 63834.45 53768.65 858.73 o
3 -1 2 58248.29 61039.41 990.36 o
4 -1 2 62770.04 60032.08 918.65 o
5 -1 2 30277.60 30665.37 479.70 o
6 -1 2 3039.43 2966.26 158.58 o
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3 0 2 239378.02 236772.30 1959.91 o
4 0 2 1741.79 1538.76 505.48 o
5 0 2 44059.86 44825.70 570.86 o
6 0 2 21025.07 19259.74 331.05 o
-7 1 2 35596.50 33156.86 375.94 o
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0 1 2 54739.50 55648.75 532.36 o
1 1 2 95580.70 88430.22 862.45 o
2 1 2 65737.31 53939.39 873.77 o
3 1 2 58267.15 61542.78 985.45 o
4 1 2 62347.70 59377.75 793.47 o
5 1 2 29344.25 30630.18 467.66 o
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4 3 2 9611.40 10175.27 291.38 o
5 3 2 56227.10 54068.84 619.87 o
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0 4 2 107109.24 100715.12 1241.95 o
1 4 2 926.26 1527.48 463.45 <
2 4 2 74544.91 73612.91 1048.44 o
3 4 2 38246.40 38993.36 538.60 o
4 4 2 27941.45 27688.02 456.38 o
5 4 2 3453.92 3328.77 180.53 o
-5 5 2 9887.00 10407.50 244.89 o
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0 5 2 247.40 133.66 534.59 <
1 5 2 39060.55 36370.79 805.54 o
2 5 2 7073.63 7374.42 247.96 o
3 5 2 1699.55 1710.18 224.15 o
4 5 2 14910.70 15665.59 334.24 o
5 5 2 22222.60 19121.10 317.35 o
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3 6 2 8472.33 8124.00 261.70 o
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