#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/91/2229172.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_2229172_Fobs
loop_
_publ_author_name
'Schatte, Gabriele'
'Shen, Jianheng'
'Reaney, Martin'
'Sammynaiken, Ramaswami'
_publ_section_title
;
 Poly[\m-(1,3-dihydroxypropan-2-olato)-potassium]
;
_journal_coeditor_code           OM2384
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m141
_journal_page_last               m142
_journal_volume                  67
_journal_year                    2011
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 93.422
_cell_angle_gamma                90.000
_cell_length_a                   7.5514
_cell_length_b                   7.2632
_cell_length_c                   9.0675
_exptl_crystal_F_000             272.00
_reflns_d_resolution_high        0.8510
_[local]_cod_data_source_file    om2384Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' ShenK in C2/m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            124.16
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
2 0 0 2996.87 2254.23 127.10 o
4 0 0 30.90 36.33 2.56 o
6 0 0 257.10 228.26 6.62 o
8 0 0 515.24 630.92 20.04 o
1 1 0 59.01 59.11 3.56 o
3 1 0 1318.72 1080.32 97.05 o
5 1 0 1322.07 1147.92 22.25 o
7 1 0 239.99 246.07 5.82 o
0 2 0 912.20 1127.08 68.72 o
2 2 0 3005.62 2669.15 175.48 o
4 2 0 598.66 602.05 34.55 o
6 2 0 5.80 6.02 0.44 o
8 2 0 38.60 44.57 1.81 o
1 3 0 1753.68 2143.56 83.18 o
3 3 0 6.20 6.78 0.63 o
5 3 0 1176.11 1035.75 19.73 o
7 3 0 13.46 15.36 0.78 o
0 4 0 5779.78 5473.81 288.97 o
2 4 0 631.48 626.50 23.23 o
4 4 0 29.94 24.99 0.82 o
6 4 0 156.27 138.21 6.44 o
1 5 0 320.91 373.38 9.01 o
3 5 0 524.34 511.27 12.65 o
5 5 0 266.24 248.65 7.32 o
7 5 0 228.94 232.76 10.22 o
0 6 0 2415.04 2617.63 95.85 o
2 6 0 616.14 667.00 16.47 o
4 6 0 34.90 27.63 1.16 o
1 7 0 96.42 110.16 3.65 o
3 7 0 87.86 81.73 3.49 o
0 8 0 184.28 223.20 11.78 o
2 8 0 160.53 167.11 6.44 o
-8 0 1 0.81 1.68 0.47 o
-6 0 1 430.28 425.58 13.32 o
-4 0 1 659.02 539.61 31.11 o
-2 0 1 89.43 77.44 4.78 o
0 0 1 5531.06 3671.98 252.20 o
2 0 1 1732.49 2046.91 115.43 o
4 0 1 103.75 109.66 6.78 o
6 0 1 8.69 7.76 0.64 o
8 0 1 262.96 302.36 9.92 o
-7 1 1 584.69 582.70 13.16 o
-5 1 1 1078.79 950.32 17.41 o
-3 1 1 7.62 10.50 1.50 o
-1 1 1 1895.34 1662.98 66.30 o
1 1 1 340.73 472.51 26.89 o
3 1 1 4064.34 4344.30 173.11 o
5 1 1 959.55 927.34 16.86 o
7 1 1 250.15 285.48 6.70 o
-8 2 1 74.84 85.93 2.64 o
-6 2 1 54.09 53.07 1.42 o
-4 2 1 308.41 292.85 9.09 o
-2 2 1 15415.84 11094.72 454.99 o
0 2 1 2035.19 2317.03 77.60 o
2 2 1 760.92 1059.67 125.27 o
4 2 1 346.12 310.91 8.97 o
6 2 1 362.11 346.75 6.87 o
8 2 1 672.13 786.31 14.95 o
-7 3 1 496.49 506.90 16.12 o
-5 3 1 1675.35 1532.75 41.38 o
-3 3 1 964.91 952.46 30.53 o
-1 3 1 489.81 514.94 34.83 o
1 3 1 948.37 1021.90 58.11 o
3 3 1 1306.18 1179.92 81.10 o
5 3 1 1213.41 1089.72 22.93 o
7 3 1 39.12 40.94 1.29 o
-6 4 1 218.26 201.98 9.11 o
-4 4 1 473.96 455.34 12.86 o
-2 4 1 1424.50 1439.36 39.64 o
0 4 1 2185.42 2312.60 73.15 o
2 4 1 34.17 28.94 0.93 o
4 4 1 99.45 98.94 2.25 o
6 4 1 81.93 75.18 2.30 o
-7 5 1 389.51 371.08 16.11 o
-5 5 1 301.23 263.91 10.78 o
-3 5 1 63.43 66.49 2.22 o
-1 5 1 795.36 890.85 27.41 o
1 5 1 29.86 31.87 0.97 o
3 5 1 1736.65 1614.71 34.06 o
5 5 1 181.12 181.08 5.15 o
-6 6 1 35.50 43.88 2.22 o
-4 6 1 48.73 58.63 2.01 o
-2 6 1 406.06 437.18 14.95 o
0 6 1 398.37 446.71 10.12 o
2 6 1 53.89 57.84 2.43 o
4 6 1 67.52 60.95 2.81 o
-3 7 1 169.09 173.03 5.15 o
-1 7 1 24.06 26.12 0.93 o
1 7 1 8.52 11.37 0.75 o
3 7 1 103.11 103.47 4.13 o
-2 8 1 703.75 792.48 40.44 o
0 8 1 201.87 243.20 12.67 o
2 8 1 6.61 9.39 0.66 o
-8 0 2 18.07 19.18 2.28 o
-6 0 2 55.66 50.92 1.82 o
-4 0 2 4495.65 3671.65 207.31 o
-2 0 2 1712.51 1641.29 92.88 o
0 0 2 2694.46 2726.85 151.96 o
2 0 2 475.19 620.61 35.33 o
4 0 2 250.03 265.59 9.80 o
6 0 2 712.65 710.05 17.38 o
8 0 2 5.86 6.51 0.70 o
-7 1 2 994.54 992.21 25.71 o
-5 1 2 391.35 343.35 7.68 o
-3 1 2 437.01 462.10 18.81 o
-1 1 2 739.47 674.08 24.35 o
1 1 2 4773.50 5635.20 203.56 o
3 1 2 4661.59 5265.98 271.14 o
5 1 2 308.26 300.77 5.75 o
7 1 2 52.41 57.17 1.53 o
-8 2 2 62.17 68.62 2.17 o
-6 2 2 32.40 27.36 0.92 o
-4 2 2 9.74 11.49 0.72 o
-2 2 2 4587.12 4450.40 212.94 o
0 2 2 2671.30 2669.28 88.43 o
2 2 2 125.97 147.32 8.89 o
4 2 2 354.85 353.17 7.04 o
6 2 2 165.51 157.63 3.32 o
8 2 2 652.51 745.53 15.57 o
-7 3 2 466.95 476.82 15.18 o
-5 3 2 36.92 29.31 1.17 o
-3 3 2 539.66 535.94 22.43 o
-1 3 2 96.82 108.24 4.03 o
1 3 2 4467.68 4434.72 270.64 o
3 3 2 2499.01 2369.21 47.61 o
5 3 2 800.47 758.88 13.87 o
7 3 2 546.17 549.91 11.48 o
-6 4 2 2.12 2.70 0.43 o
-4 4 2 641.02 609.89 16.50 o
-2 4 2 839.77 824.85 22.87 o
0 4 2 44.24 48.60 1.71 o
2 4 2 468.73 453.42 10.47 o
4 4 2 3.54 4.99 0.46 o
6 4 2 386.40 368.05 8.54 o
-7 5 2 510.15 518.06 22.22 o
-5 5 2 340.69 328.91 11.37 o
-3 5 2 467.60 453.52 12.96 o
-1 5 2 196.53 231.37 8.07 o
1 5 2 353.23 339.78 7.74 o
3 5 2 1870.10 1657.56 40.50 o
5 5 2 118.52 100.75 3.17 o
-6 6 2 56.82 54.22 2.67 o
-4 6 2 373.80 400.95 11.54 o
-2 6 2 638.00 646.83 18.20 o
0 6 2 4.93 9.88 1.33 o
2 6 2 22.98 20.13 0.84 o
4 6 2 7.75 4.25 0.56 o
-3 7 2 31.84 39.79 1.42 o
-1 7 2 34.39 36.12 1.17 o
1 7 2 960.98 1016.85 24.83 o
3 7 2 265.68 252.43 8.01 o
-2 8 2 267.09 274.75 14.33 o
0 8 2 131.41 157.58 10.55 o
2 8 2 5.82 5.67 0.78 o
-8 0 3 1.59 2.00 0.67 o
-6 0 3 30.47 24.86 1.50 o
-4 0 3 4625.23 4188.49 236.53 o
-2 0 3 9695.85 7706.26 461.40 o
0 0 3 11.23 4.22 0.53 o
2 0 3 2724.83 3728.09 210.31 o
4 0 3 52.21 51.80 1.91 o
6 0 3 2639.89 2643.86 57.08 o
8 0 3 241.83 277.99 7.70 o
-7 1 3 145.45 139.31 4.03 o
-5 1 3 0.47 0.59 0.21 o
-3 1 3 57.09 54.68 2.67 o
-1 1 3 2043.86 1996.12 66.21 o
1 1 3 5710.59 5866.12 203.91 o
3 1 3 1475.62 2005.00 203.42 o
5 1 3 219.55 235.43 4.21 o
7 1 3 0.20 0.49 0.19 o
-8 2 3 18.05 18.54 1.33 o
-6 2 3 641.13 584.22 13.39 o
-4 2 3 1010.20 1006.79 39.11 o
-2 2 3 172.84 188.19 7.93 o
0 2 3 1251.49 1205.97 35.85 o
2 2 3 0.22 0.22 0.44 o
4 2 3 383.95 409.41 9.42 o
6 2 3 93.07 94.13 2.00 o
8 2 3 164.03 178.71 5.07 o
-7 3 3 160.16 171.47 5.76 o
-5 3 3 726.30 649.72 16.10 o
-3 3 3 377.74 411.34 11.69 o
-1 3 3 169.83 163.38 4.98 o
1 3 3 3372.64 3511.43 110.04 o
3 3 3 155.98 135.15 2.77 o
5 3 3 73.22 70.71 1.66 o
7 3 3 125.05 141.18 3.17 o
-6 4 3 47.58 46.64 3.56 o
-4 4 3 1421.17 1366.18 36.60 o
-2 4 3 1131.60 1130.22 24.71 o
0 4 3 20.46 19.48 0.56 o
2 4 3 248.87 241.53 4.38 o
4 4 3 5.75 4.27 0.52 o
6 4 3 548.58 512.74 12.29 o
-5 5 3 82.82 85.15 3.31 o
-3 5 3 5.89 4.99 0.47 o
-1 5 3 1177.19 1236.63 30.49 o
1 5 3 870.99 855.60 17.65 o
3 5 3 513.85 470.35 10.72 o
5 5 3 309.78 282.56 8.27 o
-4 6 3 587.81 554.61 20.05 o
-2 6 3 735.18 720.83 23.41 o
0 6 3 217.56 239.74 6.51 o
2 6 3 103.41 98.90 2.77 o
4 6 3 130.42 124.39 3.66 o
-3 7 3 16.95 17.51 0.78 o
-1 7 3 18.04 20.42 1.13 o
1 7 3 1006.87 1014.47 30.55 o
3 7 3 209.41 172.02 10.81 o
0 8 3 29.19 24.44 1.67 o
-8 0 4 350.85 401.96 18.89 o
-6 0 4 342.02 291.37 10.31 o
-4 0 4 345.47 337.20 12.52 o
-2 0 4 1209.18 1191.89 67.88 o
0 0 4 138.42 183.72 7.87 o
2 0 4 250.14 305.08 17.89 o
4 0 4 46.78 40.21 1.24 o
6 0 4 887.09 916.78 21.79 o
-7 1 4 22.78 20.95 1.22 o
-5 1 4 34.48 30.73 1.52 o
-3 1 4 27.40 40.97 1.66 o
-1 1 4 2015.88 2074.13 59.37 o
1 1 4 1190.67 1203.99 36.65 o
3 1 4 6.40 6.48 0.39 o
5 1 4 272.74 295.58 4.93 o
7 1 4 10.03 11.38 0.44 o
-8 2 4 8.90 9.33 1.00 o
-6 2 4 1371.93 1260.20 39.26 o
-4 2 4 3220.22 2954.26 66.45 o
-2 2 4 31.94 38.30 1.47 o
0 2 4 361.21 418.05 14.39 o
2 2 4 2.88 2.11 0.33 o
4 2 4 3838.51 3641.03 68.80 o
6 2 4 621.85 637.60 11.61 o
-7 3 4 164.42 165.57 5.53 o
-5 3 4 2.16 2.49 0.40 o
-3 3 4 422.58 463.62 11.74 o
-1 3 4 1075.32 1153.09 25.30 o
1 3 4 1999.46 2049.62 34.55 o
3 3 4 551.19 526.05 10.07 o
5 3 4 34.82 33.94 1.09 o
7 3 4 71.53 73.24 2.05 o
-6 4 4 469.31 442.89 14.08 o
-4 4 4 921.10 886.09 23.87 o
-2 4 4 461.81 495.70 12.31 o
0 4 4 0.06 0.34 0.15 o
2 4 4 269.87 286.44 5.21 o
4 4 4 692.89 625.22 11.02 o
6 4 4 575.59 539.87 12.88 o
-5 5 4 23.17 24.63 0.99 o
-3 5 4 94.69 92.37 2.87 o
-1 5 4 961.21 957.27 21.55 o
1 5 4 374.63 376.30 6.87 o
3 5 4 46.00 41.22 1.18 o
5 5 4 293.70 275.77 9.97 o
-4 6 4 217.51 216.45 7.78 o
-2 6 4 10.74 12.45 0.70 o
0 6 4 11.03 14.64 0.73 o
2 6 4 1.32 2.09 0.34 o
4 6 4 210.10 193.28 5.68 o
-3 7 4 88.44 99.02 3.60 o
-1 7 4 59.47 62.94 2.04 o
1 7 4 162.49 157.38 4.69 o
3 7 4 131.52 114.29 9.16 o
-6 0 5 1533.70 1408.75 64.22 o
-4 0 5 26.20 28.73 1.66 o
-2 0 5 24.43 38.24 1.95 o
0 0 5 2.50 2.82 0.36 o
2 0 5 6336.70 6786.08 172.40 o
4 0 5 1048.19 1150.55 27.02 o
6 0 5 6.82 7.55 0.53 o
-7 1 5 1.18 1.56 0.67 o
-5 1 5 47.09 50.91 1.76 o
-3 1 5 678.48 742.21 19.68 o
-1 1 5 3226.66 3279.57 65.54 o
1 1 5 1047.12 1093.94 21.57 o
3 1 5 59.16 59.83 1.30 o
5 1 5 26.43 27.62 0.77 o
7 1 5 69.62 70.27 1.64 o
-6 2 5 222.63 210.31 10.33 o
-4 2 5 501.10 502.25 13.52 o
-2 2 5 72.16 75.06 2.47 o
0 2 5 102.96 110.00 2.49 o
2 2 5 21.68 24.72 0.68 o
4 2 5 1433.53 1326.78 26.65 o
6 2 5 501.09 507.97 11.10 o
-7 3 5 1.42 1.56 0.56 o
-5 3 5 175.32 164.00 5.61 o
-3 3 5 451.97 470.95 11.75 o
-1 3 5 1345.59 1431.79 34.70 o
1 3 5 98.28 97.22 1.96 o
3 3 5 1115.90 1083.79 20.03 o
5 3 5 379.82 380.67 8.40 o
-6 4 5 350.02 340.34 15.78 o
-4 4 5 3.63 3.64 0.51 o
-2 4 5 1.09 1.80 0.33 o
0 4 5 14.21 16.47 0.57 o
2 4 5 903.31 859.30 16.29 o
4 4 5 609.83 585.92 11.90 o
6 4 5 72.12 71.38 2.09 o
-5 5 5 124.06 126.53 4.28 o
-3 5 5 131.26 138.84 4.09 o
-1 5 5 1011.07 1020.39 20.75 o
1 5 5 731.81 726.58 14.95 o
3 5 5 10.19 8.70 0.57 o
5 5 5 0.03 0.11 0.22 o
-4 6 5 69.57 77.91 3.33 o
-2 6 5 29.50 27.78 1.33 o
0 6 5 82.16 94.34 2.85 o
2 6 5 556.32 512.28 15.56 o
-3 7 5 301.88 265.20 11.55 o
-1 7 5 453.60 440.92 15.28 o
1 7 5 19.86 19.29 0.80 o
-6 0 6 517.74 516.73 24.11 o
-4 0 6 15.95 19.29 1.44 o
-2 0 6 14.61 17.56 1.06 o
0 0 6 543.03 604.40 16.61 o
2 0 6 1700.89 1759.43 36.18 o
4 0 6 1288.38 1282.61 36.26 o
6 0 6 20.27 23.91 1.09 o
-7 1 6 0.76 1.56 0.56 o
-5 1 6 201.00 204.65 10.11 o
-3 1 6 1687.72 1793.56 43.84 o
-1 1 6 1104.37 1160.67 26.32 o
1 1 6 573.11 630.45 14.11 o
3 1 6 264.23 297.52 5.97 o
5 1 6 171.98 175.70 3.75 o
-6 2 6 28.23 28.89 2.00 o
-4 2 6 1.39 1.78 0.38 o
-2 2 6 34.14 36.69 1.16 o
0 2 6 1183.83 1240.08 25.30 o
2 2 6 601.63 619.62 10.41 o
4 2 6 12.55 13.14 0.58 o
6 2 6 137.01 135.15 3.78 o
-5 3 6 223.01 214.65 10.44 o
-3 3 6 1388.71 1441.10 37.38 o
-1 3 6 1277.62 1299.78 26.63 o
1 3 6 52.43 48.46 1.12 o
3 3 6 3.06 2.59 0.26 o
5 3 6 5.08 5.44 0.39 o
-4 4 6 11.16 10.39 0.56 o
-2 4 6 12.06 14.62 0.77 o
0 4 6 7.76 10.38 0.54 o
2 4 6 652.54 629.33 12.85 o
4 4 6 214.27 203.15 4.60 o
-5 5 6 161.03 144.14 7.50 o
-3 5 6 672.47 704.18 19.20 o
-1 5 6 211.94 224.05 5.70 o
1 5 6 553.19 555.36 11.32 o
3 5 6 163.01 159.89 3.68 o
-2 6 6 42.00 41.60 2.66 o
0 6 6 5.82 5.70 0.44 o
2 6 6 327.50 299.31 8.59 o
-1 7 6 472.10 429.96 18.44 o
-4 0 7 11.86 10.94 1.03 o
-2 0 7 362.89 385.49 11.92 o
0 0 7 243.14 241.85 9.99 o
2 0 7 69.94 59.05 2.45 o
4 0 7 464.52 437.14 25.49 o
6 0 7 126.22 117.99 6.67 o
-5 1 7 428.56 414.07 19.44 o
-3 1 7 729.97 844.27 25.29 o
-1 1 7 4.42 4.79 0.51 o
1 1 7 1.28 1.30 0.29 o
3 1 7 3.16 4.85 0.42 o
5 1 7 411.84 418.84 12.83 o
-6 2 7 71.14 76.55 4.11 o
-4 2 7 9.81 9.61 2.00 o
-2 2 7 209.83 223.00 6.24 o
0 2 7 1078.91 1048.33 24.67 o
2 2 7 1748.57 1624.42 34.40 o
4 2 7 63.19 65.15 1.93 o
6 2 7 189.70 191.29 7.23 o
-5 3 7 357.73 381.07 17.89 o
-3 3 7 472.30 523.25 15.58 o
-1 3 7 533.03 560.86 13.42 o
1 3 7 83.57 85.62 2.44 o
3 3 7 253.54 257.89 5.79 o
5 3 7 422.81 417.97 10.04 o
-4 4 7 58.02 64.48 2.70 o
-2 4 7 26.39 28.47 1.66 o
0 4 7 352.96 337.74 8.39 o
2 4 7 427.33 409.67 9.99 o
4 4 7 342.56 348.60 8.38 o
-3 5 7 484.31 477.05 19.31 o
-1 5 7 47.65 44.11 1.33 o
1 5 7 6.60 5.49 0.39 o
3 5 7 32.47 30.28 0.97 o
-2 6 7 4.44 3.11 0.44 o
0 6 7 136.94 121.60 4.08 o
-2 0 8 1056.44 1132.34 60.55 o
0 0 8 3063.64 2863.28 151.87 o
2 0 8 161.16 155.76 9.22 o
4 0 8 175.20 219.42 11.89 o
-5 1 8 336.80 320.75 15.11 o
-3 1 8 271.60 313.72 9.54 o
-1 1 8 24.35 24.05 1.07 o
1 1 8 2.22 2.06 0.42 o
3 1 8 160.00 171.13 11.72 o
5 1 8 295.28 323.25 11.98 o
-4 2 8 96.16 109.35 8.33 o
-2 2 8 117.75 127.97 4.19 o
0 2 8 384.41 375.52 11.32 o
2 2 8 793.36 747.19 21.87 o
4 2 8 127.64 126.20 4.90 o
-5 3 8 225.93 215.53 10.22 o
-3 3 8 9.64 9.39 0.82 o
-1 3 8 0.99 3.03 1.55 o
1 3 8 266.72 253.48 7.76 o
3 3 8 58.01 57.79 2.05 o
-4 4 8 1.72 1.44 0.44 o
-2 4 8 257.00 255.21 18.50 o
0 4 8 777.62 715.51 23.46 o
2 4 8 116.35 112.49 6.00 o
-1 5 8 22.10 15.44 1.33 o
1 5 8 66.59 62.97 2.53 o
-2 0 9 95.83 103.32 6.22 o
0 0 9 818.34 744.15 40.11 o
2 0 9 70.48 62.77 4.22 o
-3 1 9 64.39 74.55 4.67 o
-1 1 9 207.79 205.02 6.41 o
1 1 9 1.93 1.59 0.40 o
-4 2 9 228.03 206.31 9.89 o
-2 2 9 1034.55 1066.68 31.03 o
0 2 9 89.24 91.31 3.10 o
2 2 9 34.49 39.86 2.17 o
-3 3 9 63.72 58.66 3.67 o
-1 3 9 22.87 22.08 1.07 o
1 3 9 16.53 17.65 1.31 o
-2 4 9 327.37 322.30 15.11 o
-2 0 10 38.24 43.44 2.89 o
0 0 10 10.66 10.89 1.22 o
-1 1 10 10.06 10.48 1.22 o
1 1 10 314.33 260.98 10.17 o
0 2 10 65.09 59.74 2.50 o