#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/92/2229264.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_2229264_Fobs
loop_
_publ_author_name
'Kawano, Tetsuya'
'Yamane, Hisanori'
_publ_section_title
;
 Redetermination of synthetic warwickite, Mg~3~TiO~2~(BO~3~)~2~
;
_journal_coeditor_code           WM2443
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i18
_journal_page_last               i19
_journal_volume                  67
_journal_year                    2011
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.3013
_cell_length_b                   3.1008
_cell_length_c                   9.3914
_exptl_crystal_F_000             264.00
_reflns_d_resolution_high        0.7706
_[local]_cod_data_source_file    wm2443Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
'                                      Mg3TiB2O8'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            128.50
_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+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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 0 103.03 114.40 1.12 o
6 0 0 1246.92 1241.92 14.67 o
8 0 0 3260.36 3087.37 31.93 o
10 0 0 415.73 444.45 6.07 o
12 0 0 78.24 90.90 4.34 o
2 1 0 10755.98 9271.48 132.13 o
4 1 0 989.67 967.58 8.38 o
6 1 0 693.55 660.21 5.38 o
8 1 0 367.25 379.41 3.62 o
10 1 0 647.34 640.03 7.55 o
0 2 0 16512.28 15095.79 407.96 o
2 2 0 69.64 60.13 0.79 o
4 2 0 139.58 148.58 1.15 o
6 2 0 614.24 603.12 4.98 o
8 2 0 1760.31 1700.90 17.92 o
10 2 0 270.34 284.27 5.65 o
2 3 0 2669.59 2618.57 28.90 o
4 3 0 233.72 239.16 3.13 o
6 3 0 302.27 286.93 4.90 o
8 3 0 137.90 151.08 4.15 o
1 0 1 580.37 557.69 5.20 o
2 0 1 6.86 0.59 0.11 o
3 0 1 16.05 11.56 0.44 o
4 0 1 128.75 135.43 1.15 o
5 0 1 627.42 570.75 4.40 o
6 0 1 70.09 86.27 1.10 o
7 0 1 329.33 345.15 3.15 o
8 0 1 410.00 397.13 3.69 o
9 0 1 294.04 282.69 2.97 o
10 0 1 17.42 19.19 0.70 o
11 0 1 1.70 2.21 0.94 o
12 0 1 15.31 6.07 4.65 o
0 1 1 567.54 588.17 5.82 o
2 1 1 918.21 1052.41 9.41 o
3 1 1 1408.69 1417.60 18.09 o
4 1 1 399.07 461.76 2.47 o
5 1 1 704.47 726.50 4.04 o
6 1 1 8.35 11.62 0.39 o
7 1 1 176.08 170.66 1.25 o
8 1 1 21.08 20.25 0.40 o
9 1 1 1.58 2.99 0.78 o
10 1 1 424.56 399.86 3.38 o
11 1 1 252.98 254.61 2.90 o
1 2 1 204.19 179.40 1.00 o
2 2 1 3.13 4.64 0.23 o
3 2 1 23.04 20.66 0.42 o
4 2 1 82.62 93.76 0.75 o
5 2 1 309.53 306.24 2.35 o
6 2 1 35.11 38.06 0.46 o
7 2 1 159.19 162.90 1.43 o
8 2 1 247.79 239.86 2.06 o
9 2 1 201.87 211.48 2.70 o
10 2 1 10.29 8.61 1.27 o
0 3 1 46.08 47.33 0.73 o
1 3 1 0.69 0.61 0.16 o
2 3 1 159.36 158.45 1.11 o
3 3 1 283.03 284.90 1.99 o
4 3 1 85.77 82.05 0.88 o
5 3 1 153.81 160.96 1.88 o
6 3 1 13.52 13.76 1.00 o
7 3 1 100.51 107.75 2.23 o
0 0 2 62.16 36.21 0.97 o
1 0 2 919.82 1011.87 7.01 o
2 0 2 5.44 8.78 0.38 o
3 0 2 1658.67 1674.67 12.78 o
4 0 2 59.72 43.45 0.54 o
5 0 2 500.87 525.71 4.17 o
6 0 2 47.41 57.09 1.20 o
7 0 2 3689.85 3559.79 31.73 o
8 0 2 64.40 61.40 1.19 o
9 0 2 218.35 207.98 2.38 o
10 0 2 4.27 2.74 0.55 o
11 0 2 163.20 162.82 2.44 o
1 1 2 1.91 4.69 0.31 o
2 1 2 71.73 50.37 0.45 o
3 1 2 2646.97 2951.43 16.76 o
4 1 2 81.25 94.85 0.84 o
5 1 2 5127.90 5256.18 30.64 o
6 1 2 12.64 12.02 0.37 o
7 1 2 177.39 161.69 1.33 o
8 1 2 0.04 0.64 0.35 o
9 1 2 642.99 645.44 4.38 o
10 1 2 129.26 125.10 1.87 o
11 1 2 0.59 1.78 0.54 o
0 2 2 11.00 7.92 0.41 o
1 2 2 488.86 466.82 2.37 o
2 2 2 2.10 3.33 0.30 o
3 2 2 943.85 915.24 5.21 o
4 2 2 27.53 24.29 0.46 o
5 2 2 193.57 208.41 1.36 o
6 2 2 28.76 30.12 0.74 o
7 2 2 2083.06 2063.41 15.96 o
8 2 2 37.21 37.21 0.66 o
9 2 2 125.95 134.13 1.85 o
10 2 2 1.67 0.72 0.61 o
1 3 2 63.66 63.28 0.81 o
2 3 2 12.17 12.56 0.53 o
3 3 2 483.94 492.75 3.18 o
4 3 2 19.58 19.33 0.57 o
5 3 2 1569.68 1545.31 10.78 o
6 3 2 7.72 9.10 1.00 o
7 3 2 57.20 59.75 1.85 o
1 0 3 2024.77 2364.44 18.51 o
2 0 3 4368.36 4690.12 52.81 o
3 0 3 247.75 241.19 2.21 o
4 0 3 201.84 196.69 1.52 o
5 0 3 1160.66 1201.07 7.79 o
6 0 3 1028.78 1007.24 7.41 o
7 0 3 1.60 1.81 0.41 o
8 0 3 219.52 211.00 2.11 o
9 0 3 70.14 69.73 1.33 o
10 0 3 135.99 132.25 1.84 o
11 0 3 145.22 148.06 3.04 o
0 1 3 1248.66 1128.57 17.30 o
1 1 3 146.01 139.90 0.74 o
2 1 3 398.37 410.87 1.91 o
3 1 3 3128.84 3493.16 26.13 o
4 1 3 4338.25 4566.07 26.80 o
5 1 3 254.53 255.05 1.35 o
6 1 3 50.95 46.75 1.00 o
7 1 3 37.24 38.50 0.63 o
8 1 3 35.60 37.91 0.67 o
9 1 3 114.12 114.95 1.21 o
10 1 3 315.64 338.29 2.84 o
11 1 3 314.74 315.96 2.81 o
1 2 3 883.75 907.81 4.67 o
2 2 3 1952.97 1918.10 10.92 o
3 2 3 144.18 149.84 1.28 o
4 2 3 95.16 87.35 0.86 o
5 2 3 587.80 593.86 3.50 o
6 2 3 574.94 582.10 3.87 o
7 2 3 0.94 0.76 0.42 o
8 2 3 128.75 132.94 1.70 o
9 2 3 42.97 40.78 1.33 o
10 2 3 90.54 84.00 2.12 o
0 3 3 545.86 557.06 4.31 o
1 3 3 108.44 108.92 1.10 o
2 3 3 79.65 78.22 1.23 o
3 3 3 774.96 775.58 5.11 o
4 3 3 1246.65 1232.87 8.44 o
5 3 3 79.50 75.53 1.49 o
6 3 3 15.17 19.06 1.31 o
7 3 3 15.23 13.41 1.45 o
0 0 4 432.17 398.16 8.33 o
1 0 4 119.79 94.77 1.04 o
2 0 4 5143.71 6052.46 75.56 o
3 0 4 41.33 26.12 0.51 o
4 0 4 294.15 323.14 3.87 o
5 0 4 143.39 148.05 1.56 o
6 0 4 1635.21 1604.58 12.28 o
7 0 4 3.93 3.83 0.60 o
8 0 4 31.44 30.48 1.31 o
9 0 4 154.59 148.00 2.45 o
10 0 4 382.70 386.20 4.71 o
11 0 4 38.87 44.99 1.88 o
1 1 4 42.40 25.98 0.33 o
2 1 4 487.18 514.63 2.48 o
3 1 4 138.55 135.70 0.83 o
4 1 4 114.68 112.84 0.89 o
5 1 4 11.86 8.72 0.29 o
6 1 4 4.87 4.13 0.26 o
7 1 4 112.28 116.36 1.11 o
8 1 4 194.92 189.62 1.64 o
9 1 4 9.80 11.97 0.58 o
10 1 4 16.45 16.42 1.46 o
11 1 4 125.91 108.04 1.64 o
0 2 4 202.68 210.17 1.66 o
1 2 4 44.95 41.16 0.46 o
2 2 4 1517.87 1479.02 9.01 o
3 2 4 13.72 11.00 0.54 o
4 2 4 145.90 151.38 1.38 o
5 2 4 80.82 84.15 0.89 o
6 2 4 793.32 792.16 5.38 o
7 2 4 2.98 4.06 0.60 o
8 2 4 20.68 20.98 0.78 o
9 2 4 99.01 89.21 1.72 o
1 3 4 11.53 12.73 0.70 o
2 3 4 157.95 159.76 1.53 o
3 3 4 43.33 45.12 0.92 o
4 3 4 14.60 17.84 0.68 o
5 3 4 5.20 6.84 0.66 o
6 3 4 1.24 1.41 0.59 o
7 3 4 48.55 43.61 1.85 o
1 0 5 2304.96 2402.80 37.84 o
2 0 5 1166.02 1142.55 8.33 o
3 0 5 131.62 129.50 1.25 o
4 0 5 174.50 161.05 2.10 o
5 0 5 1034.03 1051.42 8.90 o
6 0 5 1146.59 1135.28 10.27 o
7 0 5 0.03 0.52 0.46 o
8 0 5 578.35 569.18 6.20 o
9 0 5 1259.01 1256.42 12.31 o
10 0 5 84.89 82.39 2.78 o
11 0 5 52.07 54.89 1.93 o
0 1 5 1878.02 1882.84 21.09 o
1 1 5 1495.60 1511.67 7.88 o
2 1 5 58.23 68.33 0.62 o
3 1 5 818.78 786.20 4.04 o
4 1 5 553.71 537.12 3.18 o
5 1 5 10.98 9.39 0.38 o
6 1 5 828.21 810.44 4.51 o
7 1 5 1621.77 1634.78 9.24 o
8 1 5 733.07 736.70 4.92 o
9 1 5 0.03 -0.02 0.31 o
10 1 5 136.43 145.69 1.58 o
1 2 5 1088.06 1060.22 5.96 o
2 2 5 617.37 607.00 3.13 o
3 2 5 76.68 79.44 1.14 o
4 2 5 115.24 110.54 1.39 o
5 2 5 653.00 655.79 4.52 o
6 2 5 666.75 669.88 3.97 o
7 2 5 0.01 0.25 0.46 o
8 2 5 378.94 392.02 3.27 o
9 2 5 833.88 829.78 6.80 o
0 3 5 533.72 541.80 5.02 o
1 3 5 387.67 397.98 3.19 o
2 3 5 5.68 5.48 0.63 o
3 3 5 335.35 333.40 3.21 o
4 3 5 210.65 209.15 2.02 o
5 3 5 2.37 2.49 0.67 o
6 3 5 355.14 354.45 3.48 o
0 0 6 137.76 120.32 1.96 o
1 0 6 1109.62 1128.76 9.46 o
2 0 6 0.14 0.76 0.38 o
3 0 6 891.19 920.27 6.97 o
4 0 6 101.64 94.01 1.32 o
5 0 6 0.98 1.00 0.57 o
6 0 6 8.37 12.59 0.76 o
7 0 6 66.48 66.16 1.47 o
8 0 6 175.15 174.89 2.54 o
9 0 6 38.32 39.16 1.65 o
10 0 6 0.10 1.41 0.98 o
1 1 6 2374.27 2371.01 17.74 o
2 1 6 64.78 55.98 0.62 o
3 1 6 0.05 0.72 0.27 o
4 1 6 0.07 1.44 0.33 o
5 1 6 26.25 29.58 0.56 o
6 1 6 221.05 220.77 1.66 o
7 1 6 121.67 126.67 1.17 o
8 1 6 13.76 12.56 0.69 o
9 1 6 268.61 267.84 2.30 o
10 1 6 31.32 29.53 1.06 o
0 2 6 71.34 70.20 1.00 o
1 2 6 590.16 588.50 3.20 o
2 2 6 0.60 0.81 0.23 o
3 2 6 483.50 492.69 3.15 o
4 2 6 55.91 55.96 0.76 o
5 2 6 0.28 0.33 0.46 o
6 2 6 2.90 2.68 0.50 o
7 2 6 38.13 35.59 1.09 o
8 2 6 123.72 127.07 1.77 o
1 3 6 743.76 752.43 5.93 o
2 3 6 27.33 31.85 1.19 o
3 3 6 6.96 7.00 0.76 o
4 3 6 0.02 -0.09 0.48 o
5 3 6 12.04 10.05 1.47 o
1 0 7 805.68 787.17 6.98 o
2 0 7 612.44 624.31 5.20 o
3 0 7 241.67 244.49 2.87 o
4 0 7 58.22 67.55 1.14 o
5 0 7 81.23 88.86 1.51 o
6 0 7 125.76 125.79 2.15 o
7 0 7 34.16 39.43 1.57 o
8 0 7 181.06 168.67 2.42 o
9 0 7 132.96 138.06 2.71 o
0 1 7 955.52 965.58 7.80 o
1 1 7 1129.11 1112.90 6.23 o
2 1 7 200.52 192.71 1.44 o
3 1 7 88.44 90.60 0.93 o
4 1 7 168.94 169.57 1.34 o
5 1 7 1.60 0.83 0.36 o
6 1 7 582.93 566.39 3.73 o
7 1 7 174.16 183.28 1.54 o
8 1 7 37.37 37.94 0.98 o
9 1 7 198.07 194.42 2.13 o
1 2 7 447.23 439.30 2.73 o
2 2 7 366.46 365.09 2.48 o
3 2 7 157.00 165.50 1.46 o
4 2 7 31.54 30.45 0.76 o
5 2 7 51.59 55.89 1.17 o
6 2 7 76.02 74.31 1.59 o
7 2 7 25.50 25.46 1.25 o
0 3 7 375.50 360.23 5.82 o
1 3 7 419.07 418.41 4.59 o
2 3 7 62.86 67.00 1.29 o
3 3 7 48.34 52.27 1.21 o
4 3 7 67.22 66.47 1.73 o
0 0 8 10.68 14.36 1.37 o
1 0 8 60.55 57.65 1.16 o
2 0 8 261.65 249.22 2.68 o
3 0 8 66.84 65.99 1.22 o
4 0 8 4097.18 4044.34 40.24 o
5 0 8 6.87 6.83 1.16 o
6 0 8 381.75 377.32 4.34 o
7 0 8 19.68 21.27 1.14 o
8 0 8 8.89 7.53 1.18 o
9 0 8 4.87 5.45 1.15 o
1 1 8 43.08 38.78 0.70 o
2 1 8 1015.84 1010.84 5.91 o
3 1 8 36.91 38.61 0.80 o
4 1 8 271.41 255.10 1.95 o
5 1 8 59.56 62.45 0.99 o
6 1 8 1232.73 1208.62 7.74 o
7 1 8 1.26 1.16 0.55 o
8 1 8 698.64 719.68 5.04 o
0 2 8 17.48 16.83 0.91 o
1 2 8 38.12 37.81 0.82 o
2 2 8 159.78 158.86 1.48 o
3 2 8 40.92 42.61 0.80 o
4 2 8 2415.83 2382.05 17.67 o
5 2 8 4.60 3.98 0.65 o
6 2 8 264.69 261.56 2.94 o
1 3 8 21.14 22.55 1.39 o
1 0 9 2.21 1.45 0.66 o
2 0 9 4.22 4.14 0.69 o
3 0 9 247.02 249.77 2.74 o
4 0 9 11.98 12.15 1.68 o
5 0 9 23.67 26.98 1.43 o
6 0 9 97.60 91.56 1.96 o
7 0 9 1.17 0.69 0.85 o
8 0 9 25.48 34.45 1.56 o
0 1 9 168.45 165.09 2.19 o
1 1 9 156.31 165.95 1.54 o
2 1 9 4.33 4.51 0.53 o
3 1 9 14.93 13.13 1.41 o
4 1 9 142.61 139.42 1.44 o
5 1 9 11.87 14.24 1.32 o
6 1 9 6.81 4.97 0.70 o
7 1 9 41.03 45.44 1.05 o
1 2 9 0.34 0.29 0.40 o
2 2 9 2.80 1.69 0.47 o
3 2 9 158.85 162.80 1.65 o
4 2 9 5.02 5.21 1.13 o
5 2 9 15.57 18.69 0.96 o
0 0 10 22.64 22.89 1.57 o
1 0 10 525.72 533.02 5.32 o
2 0 10 13.32 12.98 2.26 o
3 0 10 1122.26 1115.52 10.06 o
4 0 10 2.98 1.93 0.73 o
5 0 10 96.56 108.02 2.23 o
6 0 10 14.72 11.85 1.22 o
1 1 10 1335.90 1335.55 8.41 o
2 1 10 13.39 10.13 1.12 o
3 1 10 79.46 81.89 1.20 o
4 1 10 4.23 3.23 0.59 o
5 1 10 246.69 239.97 2.34 o
6 1 10 0.39 0.56 0.58 o
0 2 10 10.60 9.77 1.62 o
1 2 10 362.74 367.32 2.86 o
2 2 10 9.66 7.09 1.64 o
3 2 10 743.34 742.36 6.07 o
1 0 11 0.75 0.58 0.68 o
2 0 11 354.02 359.08 4.16 o
3 0 11 15.82 11.57 2.56 o
4 0 11 79.76 80.35 2.15 o
5 0 11 128.05 127.99 2.67 o
0 1 11 967.45 973.09 9.34 o
1 1 11 73.99 74.75 1.43 o
2 1 11 5.79 3.52 0.71 o
3 1 11 3.41 3.42 0.74 o
4 1 11 12.51 13.43 1.26 o
0 0 12 165.92 152.95 3.78 o
1 0 12 0.15 0.67 0.79 o
2 0 12 204.68 219.55 3.07 o