#------------------------------------------------------------------------------
#$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $
#$Revision: 74188 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236685.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_2236685_Fobs
loop_
_publ_author_name
'Sato, Mineo'
'Ishigaki, Tadashi'
'Uematsu, Kazuyoshi'
'Toda, Kenji'
'Okawa, Hirokazu'
_publ_section_title
;
 Redetermination of the low-temperature polymorph of Li~2~MnSiO~4~ from
 single-crystal X-ray data
;
_journal_coeditor_code           WM2658
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i68
_journal_page_last               i69
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.3133
_cell_length_b                   5.3677
_cell_length_c                   4.9685
_exptl_crystal_F_000             154.00
_reflns_d_resolution_high        0.7713
_[local]_cod_data_source_file    wm2658Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' User-defined'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            80.06
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y, z'
'x+1/2, -y, z+1/2'
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
0 0 -6 531.74 516.98 17.81 o
2 0 -6 601.21 621.39 17.04 o
0 1 -6 113.25 112.57 6.30 o
1 1 -6 21.98 23.23 2.14 o
2 1 -6 89.85 89.47 3.60 o
0 2 -6 201.07 200.98 10.26 o
1 2 -6 5.55 5.91 1.01 o
1 0 -5 200.94 197.49 5.06 o
3 0 -5 44.99 47.47 2.79 o
5 0 -5 210.58 226.92 8.68 o
0 1 -5 284.33 286.24 7.04 o
1 1 -5 43.60 42.70 1.41 o
2 1 -5 1118.84 1129.80 20.03 o
3 1 -5 71.29 70.54 2.40 o
4 1 -5 284.89 285.96 6.52 o
5 1 -5 11.62 12.52 1.37 o
0 2 -5 1082.77 1098.65 29.39 o
1 2 -5 15.05 14.74 0.72 o
2 2 -5 286.76 284.21 8.65 o
3 2 -5 0.27 0.53 0.47 o
4 2 -5 644.85 687.66 13.65 o
0 3 -5 5.83 5.90 1.08 o
1 3 -5 57.82 60.35 2.08 o
2 3 -5 5.28 5.42 1.68 o
3 3 -5 147.35 158.25 5.18 o
0 4 -5 731.26 744.00 19.62 o
1 4 -5 58.13 60.06 2.32 o
2 4 -5 139.39 140.34 10.26 o
0 0 -4 679.60 695.56 16.66 o
2 0 -4 1113.62 1123.41 17.71 o
4 0 -4 617.53 629.37 15.24 o
6 0 -4 361.95 372.38 11.95 o
0 1 -4 238.51 227.09 4.89 o
1 1 -4 198.66 187.83 3.60 o
2 1 -4 144.38 144.50 2.50 o
3 1 -4 134.02 125.60 2.93 o
4 1 -4 127.67 126.04 3.25 o
5 1 -4 135.83 140.31 3.90 o
6 1 -4 102.72 96.17 3.46 o
0 2 -4 207.56 205.85 7.82 o
1 2 -4 145.48 143.32 2.87 o
2 2 -4 406.24 398.62 6.18 o
3 2 -4 146.38 154.86 3.38 o
4 2 -4 193.27 184.65 5.16 o
5 2 -4 80.01 80.75 3.44 o
0 3 -4 989.62 1026.82 16.11 o
1 3 -4 2.83 2.97 0.44 o
2 3 -4 550.20 547.96 9.14 o
3 3 -4 0.29 0.50 0.26 o
4 3 -4 558.86 573.72 10.47 o
5 3 -4 4.23 4.32 1.11 o
0 4 -4 78.04 78.41 3.59 o
1 4 -4 66.91 68.26 2.82 o
2 4 -4 59.20 58.37 2.81 o
3 4 -4 112.16 118.76 4.02 o
4 4 -4 61.26 60.61 2.76 o
0 5 -4 408.15 410.80 12.50 o
1 5 -4 66.43 70.71 2.98 o
2 5 -4 166.88 169.49 6.21 o
1 0 -3 110.55 104.28 1.97 o
3 0 -3 30.46 30.59 1.86 o
5 0 -3 120.16 119.70 4.19 o
7 0 -3 22.47 23.97 2.36 o
0 1 -3 1385.03 1408.66 28.48 o
1 1 -3 24.75 24.74 0.92 o
2 1 -3 2853.25 2820.33 21.73 o
3 1 -3 60.76 59.48 1.35 o
4 1 -3 892.38 926.94 12.45 o
5 1 -3 5.17 6.42 0.83 o
6 1 -3 904.37 916.15 15.80 o
7 1 -3 24.38 24.59 1.54 o
0 2 -3 2519.51 2568.60 57.95 o
1 2 -3 2.46 3.08 0.59 o
2 2 -3 879.90 901.13 11.14 o
3 2 -3 44.74 44.00 1.22 o
4 2 -3 1296.15 1334.52 18.47 o
5 2 -3 6.95 8.28 1.10 o
6 2 -3 479.40 479.59 11.24 o
0 3 -3 56.95 51.73 3.88 o
1 3 -3 26.78 28.39 1.11 o
2 3 -3 40.54 38.84 1.38 o
3 3 -3 70.60 70.80 1.67 o
4 3 -3 28.41 27.93 1.35 o
5 3 -3 38.78 37.90 1.75 o
6 3 -3 16.89 17.55 1.70 o
0 4 -3 1694.31 1746.59 35.37 o
1 4 -3 64.25 68.48 2.38 o
2 4 -3 725.26 757.83 12.33 o
3 4 -3 37.32 38.90 1.46 o
4 4 -3 1020.68 1061.03 19.29 o
5 4 -3 43.92 46.45 2.47 o
0 5 -3 329.31 332.44 10.07 o
1 5 -3 47.67 45.31 2.00 o
2 5 -3 651.39 665.51 15.30 o
3 5 -3 3.09 3.71 1.04 o
4 5 -3 263.40 261.44 10.10 o
0 6 -3 65.53 63.91 3.99 o
1 6 -3 23.93 23.79 1.78 o
0 0 -2 6260.78 5473.27 71.23 o
2 0 -2 1647.79 1618.72 17.11 o
4 0 -2 2442.77 2397.35 28.06 o
6 0 -2 742.09 762.61 17.44 o
0 1 -2 481.56 482.93 9.53 o
1 1 -2 436.84 445.34 4.28 o
2 1 -2 1054.72 1079.71 10.22 o
3 1 -2 414.92 425.86 6.94 o
4 1 -2 276.87 278.42 4.37 o
5 1 -2 137.91 136.72 2.71 o
6 1 -2 279.78 280.97 5.48 o
7 1 -2 114.92 113.29 3.47 o
0 2 -2 1078.74 1111.71 26.01 o
1 2 -2 502.45 516.21 5.88 o
2 2 -2 326.97 330.24 4.32 o
3 2 -2 226.97 229.94 3.15 o
4 2 -2 508.27 513.96 6.66 o
5 2 -2 235.01 235.03 4.60 o
6 2 -2 164.84 164.51 4.12 o
7 2 -2 62.53 62.86 3.10 o
0 3 -2 1087.70 1121.07 13.11 o
1 3 -2 71.98 73.32 1.67 o
2 3 -2 2360.37 2454.96 29.13 o
3 3 -2 23.70 22.84 0.81 o
4 3 -2 738.01 782.51 11.13 o
5 3 -2 40.24 37.46 1.52 o
6 3 -2 826.32 883.04 15.92 o
0 4 -2 367.32 372.83 13.03 o
1 4 -2 89.88 88.13 2.65 o
2 4 -2 162.08 166.45 3.54 o
3 4 -2 115.17 113.84 2.33 o
4 4 -2 213.27 219.75 4.30 o
5 4 -2 64.69 67.66 3.23 o
6 4 -2 85.49 84.45 3.74 o
0 5 -2 214.45 221.15 7.11 o
1 5 -2 98.65 101.33 3.12 o
2 5 -2 367.56 357.34 7.65 o
3 5 -2 110.57 113.23 4.12 o
4 5 -2 145.93 141.04 4.84 o
5 5 -2 55.98 59.57 3.71 o
0 6 -2 760.75 767.90 29.80 o
1 6 -2 26.34 28.47 1.83 o
2 6 -2 356.17 352.99 8.56 o
3 6 -2 46.98 47.38 2.34 o
1 0 -1 125.06 120.18 2.86 o
3 0 -1 662.73 674.78 19.48 o
5 0 -1 16.54 15.86 1.03 o
7 0 -1 168.33 169.02 6.12 o
0 1 -1 3099.50 2923.19 42.09 o
1 1 -1 58.09 55.21 0.72 o
2 1 -1 1494.13 1481.07 12.77 o
3 1 -1 11.61 11.80 0.29 o
4 1 -1 1055.55 1067.79 9.38 o
5 1 -1 54.84 51.68 1.27 o
6 1 -1 743.17 735.60 13.67 o
7 1 -1 3.71 4.37 0.65 o
8 1 -1 245.58 254.97 13.18 o
0 2 -1 1202.60 1213.07 11.93 o
1 2 -1 121.35 128.02 1.72 o
2 2 -1 1266.62 1310.01 10.04 o
3 2 -1 275.66 283.64 3.11 o
4 2 -1 801.66 820.66 8.33 o
5 2 -1 1.60 2.48 0.34 o
6 2 -1 360.03 372.67 6.17 o
7 2 -1 74.89 75.44 3.67 o
0 3 -1 150.17 162.16 5.00 o
1 3 -1 350.37 367.84 8.88 o
2 3 -1 36.05 36.90 0.84 o
3 3 -1 35.30 33.10 0.80 o
4 3 -1 55.95 54.61 1.20 o
5 3 -1 261.51 265.20 4.19 o
6 3 -1 21.30 21.49 1.45 o
7 3 -1 7.56 8.12 1.42 o
0 4 -1 1050.52 1048.04 20.38 o
1 4 -1 21.41 22.40 0.72 o
2 4 -1 1299.72 1320.13 17.95 o
3 4 -1 23.00 22.45 1.08 o
4 4 -1 802.34 790.70 11.45 o
5 4 -1 10.92 10.44 0.99 o
6 4 -1 439.63 449.38 14.38 o
0 5 -1 536.99 526.35 13.71 o
1 5 -1 109.74 103.04 2.95 o
2 5 -1 468.11 453.77 8.50 o
3 5 -1 12.84 13.74 1.24 o
4 5 -1 321.43 322.01 8.79 o
5 5 -1 117.34 120.51 3.94 o
0 6 -1 31.35 29.52 2.34 o
1 6 -1 78.46 75.19 2.82 o
2 6 -1 84.00 81.35 2.98 o
3 6 -1 166.04 165.01 4.79 o
2 0 0 3334.56 3055.88 47.67 o
4 0 0 5488.95 5322.84 98.45 o
6 0 0 1389.70 1409.35 20.58 o
8 0 0 923.09 904.59 25.91 o
0 1 0 1103.23 1156.03 7.19 o
1 1 0 61.63 56.73 0.73 o
2 1 0 2833.88 2910.17 26.92 o
3 1 0 503.68 529.56 5.91 o
4 1 0 524.64 551.66 9.69 o
5 1 0 4.08 3.90 0.32 o
6 1 0 497.29 497.93 7.93 o
7 1 0 123.65 127.36 3.71 o
8 1 0 206.59 208.27 7.27 o
0 2 0 3281.59 3463.07 27.25 o
1 2 0 599.91 641.68 6.78 o
2 2 0 413.78 404.64 3.49 o
3 2 0 62.85 58.07 0.93 o
4 2 0 1123.86 1140.82 12.79 o
5 2 0 313.97 311.93 4.32 o
6 2 0 295.37 281.21 5.03 o
7 2 0 5.81 5.05 0.87 o
0 3 0 1479.69 1570.62 18.99 o
1 3 0 186.13 203.58 2.76 o
2 3 0 5359.96 5562.43 51.93 o
3 3 0 66.91 64.94 1.13 o
4 3 0 1163.30 1196.24 12.93 o
5 3 0 84.08 81.27 1.84 o
6 3 0 1392.24 1472.90 24.63 o
7 3 0 14.43 13.84 2.03 o
0 4 0 664.47 644.22 12.94 o
1 4 0 14.82 13.96 0.62 o
2 4 0 246.33 243.60 3.78 o
3 4 0 31.54 29.21 1.13 o
4 4 0 342.69 345.63 9.45 o
5 4 0 53.95 52.66 1.87 o
6 4 0 128.43 129.83 4.78 o
0 5 0 136.18 141.50 4.84 o
1 5 0 73.88 78.46 2.34 o
2 5 0 799.02 812.64 11.51 o
3 5 0 140.93 142.51 3.15 o
4 5 0 160.25 153.60 3.88 o
5 5 0 14.51 13.74 1.55 o
0 6 0 1359.66 1393.45 34.20 o
1 6 0 74.96 75.94 2.81 o
2 6 0 333.85 328.26 7.43 o
3 6 0 109.38 110.30 3.59 o
4 6 0 823.94 835.14 27.47 o
1 0 1 133.13 124.39 1.48 o
3 0 1 700.44 714.46 9.24 o
5 0 1 6.89 6.82 1.21 o
7 0 1 186.18 194.72 10.73 o
0 1 1 3094.23 3017.46 17.40 o
1 1 1 60.63 59.43 1.11 o
2 1 1 1415.04 1391.86 9.57 o
3 1 1 7.07 6.74 0.40 o
4 1 1 1042.11 1036.91 15.40 o
5 1 1 58.97 54.64 1.42 o
6 1 1 725.69 715.02 10.99 o
7 1 1 1.55 2.10 0.74 o
8 1 1 231.86 231.48 6.81 o
0 2 1 1128.12 1162.83 12.00 o
1 2 1 130.78 133.30 1.27 o
2 2 1 1255.76 1290.84 12.58 o
3 2 1 290.53 301.68 3.47 o
4 2 1 769.77 774.68 8.39 o
5 2 1 2.13 2.78 0.42 o
6 2 1 347.05 336.89 6.36 o
7 2 1 82.13 80.83 2.72 o
0 3 1 150.75 166.02 2.77 o
1 3 1 372.95 378.35 3.60 o
2 3 1 35.87 36.20 0.79 o
3 3 1 33.57 31.23 1.16 o
4 3 1 56.18 53.12 1.55 o
5 3 1 283.69 286.02 6.01 o
6 3 1 21.32 20.58 1.50 o
7 3 1 4.08 3.30 1.25 o
0 4 1 1012.77 1024.87 14.75 o
1 4 1 17.24 18.18 0.61 o
2 4 1 1303.31 1311.89 14.21 o
3 4 1 21.19 21.44 0.77 o
4 4 1 783.09 774.98 13.72 o
5 4 1 7.76 7.05 0.99 o
6 4 1 432.86 443.31 10.39 o
0 5 1 537.81 549.92 13.62 o
1 5 1 120.30 115.47 2.44 o
2 5 1 453.27 428.67 6.94 o
3 5 1 17.07 17.47 0.87 o
4 5 1 318.92 307.11 6.54 o
5 5 1 127.30 124.37 4.14 o
0 6 1 30.62 30.16 2.38 o
1 6 1 85.67 82.69 2.88 o
2 6 1 84.39 88.70 7.45 o
3 6 1 180.61 176.05 6.33 o
0 0 2 6409.41 5508.27 59.29 o
2 0 2 1643.38 1613.25 23.63 o
4 0 2 2498.80 2406.86 47.34 o
6 0 2 758.41 766.43 28.47 o
0 1 2 483.76 486.98 4.26 o
1 1 2 423.59 446.56 3.69 o
2 1 2 1080.50 1098.75 7.92 o
3 1 2 437.05 430.67 5.67 o
4 1 2 281.30 277.65 4.32 o
5 1 2 118.50 114.48 2.71 o
6 1 2 285.50 289.88 7.91 o
7 1 2 129.07 134.18 4.27 o
0 2 2 1105.90 1168.34 11.75 o
1 2 2 519.93 542.47 4.75 o
2 2 2 316.33 317.96 3.24 o
3 2 2 217.80 215.89 3.85 o
4 2 2 518.29 507.13 7.32 o
5 2 2 255.73 250.54 4.64 o
6 2 2 165.75 160.86 3.85 o
7 2 2 55.28 55.20 2.87 o
0 3 2 1068.02 1116.21 15.04 o
1 3 2 71.75 70.89 1.13 o
2 3 2 2417.44 2464.05 20.63 o
3 3 2 23.59 22.56 0.91 o
4 3 2 737.19 748.06 13.05 o
5 3 2 40.07 36.87 1.90 o
6 3 2 838.44 846.98 17.42 o
0 4 2 376.43 370.62 6.79 o
1 4 2 85.24 85.17 1.67 o
2 4 2 165.73 160.53 2.44 o
3 4 2 93.03 86.88 2.44 o
4 4 2 218.49 212.53 5.31 o
5 4 2 73.17 71.71 2.98 o
6 4 2 88.77 87.41 3.73 o
0 5 2 200.19 193.02 4.88 o
1 5 2 98.40 102.85 2.46 o
2 5 2 375.52 370.09 7.76 o
3 5 2 119.31 116.68 3.22 o
4 5 2 138.92 132.91 4.49 o
5 5 2 50.44 49.84 2.74 o
0 6 2 777.17 749.64 19.93 o
1 6 2 26.19 25.43 2.16 o
2 6 2 340.71 333.00 9.77 o
3 6 2 46.71 43.60 3.77 o
1 0 3 90.17 87.64 1.54 o
3 0 3 46.93 45.13 1.90 o
5 0 3 96.12 92.79 4.37 o
7 0 3 36.71 36.26 3.22 o
0 1 3 1400.06 1384.45 12.96 o
1 1 3 21.32 20.80 0.53 o
2 1 3 2799.75 2810.83 27.31 o
3 1 3 52.21 49.63 1.37 o
4 1 3 889.74 880.16 12.78 o
5 1 3 7.17 7.00 0.93 o
6 1 3 890.43 876.97 17.23 o
7 1 3 19.66 20.07 1.93 o
0 2 3 2463.30 2496.09 23.67 o
1 2 3 5.07 4.84 0.35 o
2 2 3 878.25 900.87 8.98 o
3 2 3 55.44 53.55 1.48 o
4 2 3 1267.14 1308.74 18.20 o
5 2 3 4.23 4.64 0.76 o
6 2 3 467.99 470.08 10.93 o
0 3 3 57.99 58.00 1.55 o
1 3 3 35.46 35.92 1.01 o
2 3 3 40.83 40.36 1.17 o
3 3 3 57.00 53.35 2.17 o
4 3 3 29.00 26.81 1.65 o
5 3 3 57.44 56.65 2.38 o
6 3 3 17.18 17.54 1.90 o
0 4 3 1666.35 1739.72 27.45 o
1 4 3 58.66 58.50 1.59 o
2 4 3 741.56 742.71 10.77 o
3 4 3 34.39 33.94 1.86 o
4 4 3 1007.07 1016.20 20.01 o
5 4 3 39.29 38.30 2.64 o
0 5 3 332.66 323.99 10.26 o
1 5 3 57.47 56.37 1.94 o
2 5 3 635.24 615.84 12.52 o
3 5 3 5.64 5.96 0.98 o
4 5 3 262.22 255.32 7.53 o
0 6 3 65.48 61.89 6.53 o
1 6 3 29.44 28.65 2.93 o
0 0 4 689.05 703.54 17.77 o
2 0 4 1087.19 1080.21 19.35 o
4 0 4 616.69 606.04 19.38 o
6 0 4 353.65 347.08 12.65 o
0 1 4 235.05 227.17 3.74 o
1 1 4 220.71 210.25 3.28 o
2 1 4 147.83 146.97 3.00 o
3 1 4 162.92 159.48 3.68 o
4 1 4 126.16 122.86 3.58 o
5 1 4 144.17 144.73 4.37 o
6 1 4 102.82 104.43 4.17 o
0 2 4 204.29 199.83 4.03 o
1 2 4 171.39 164.91 2.49 o
2 2 4 392.78 384.33 5.12 o
3 2 4 160.53 163.45 3.56 o
4 2 4 188.94 180.23 4.35 o
5 2 4 101.69 101.17 3.58 o
0 3 4 961.94 989.20 23.43 o
1 3 4 2.77 3.10 0.41 o
2 3 4 549.46 542.32 9.19 o
3 3 4 0.28 0.47 0.40 o
4 3 4 542.05 554.70 12.33 o
5 3 4 4.16 4.02 1.06 o
0 4 4 82.12 82.40 4.03 o
1 4 4 80.45 81.55 2.54 o
2 4 4 61.60 59.18 2.26 o
3 4 4 116.55 118.77 4.06 o
4 4 4 64.01 62.36 3.09 o
0 5 4 392.21 383.11 13.87 o
1 5 4 73.55 74.49 3.29 o
2 5 4 160.55 158.92 8.00 o
1 0 5 195.27 192.54 5.35 o
3 0 5 40.13 39.58 2.92 o
5 0 5 207.26 210.42 10.18 o
0 1 5 281.71 282.25 6.93 o
1 1 5 41.78 40.30 1.78 o
2 1 5 1118.00 1129.21 17.56 o
3 1 5 69.86 68.38 2.72 o
4 1 5 283.27 279.00 7.11 o
5 1 5 10.45 10.62 1.54 o
0 2 5 1079.02 1091.63 21.93 o
1 2 5 15.10 13.83 1.08 o
2 2 5 282.30 285.96 6.19 o
3 2 5 0.31 0.24 0.36 o
4 2 5 641.34 659.22 17.13 o
0 3 5 6.03 5.70 1.29 o
1 3 5 56.01 55.86 2.54 o
2 3 5 5.57 5.03 1.07 o
3 3 5 146.07 148.41 6.03 o
0 4 5 734.32 738.11 21.99 o
1 4 5 57.16 59.64 3.58 o
2 4 5 140.56 137.28 5.08 o
0 0 6 507.35 509.18 26.09 o
2 0 6 599.72 599.42 30.12 o
0 1 6 113.20 113.05 6.42 o
1 1 6 33.18 32.92 2.23 o
2 1 6 85.31 79.41 4.83 o
0 2 6 193.83 194.03 9.15 o
1 2 6 11.66 11.47 1.60 o