#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206575.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_2206575_Fobs
loop_
_publ_author_name
'Jongen, Liesbet'
'Meyer, Gerd'
_publ_section_title
;
 Scandium(III) oxide bromide, ScOBr
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i153
_journal_page_last               i154
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.5505
_cell_length_b                   3.9543
_cell_length_c                   8.7000
_exptl_crystal_F_000             128.00
_reflns_d_resolution_high        0.7848
_[local]_cod_data_source_file    wm6076Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' LJ123'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            81.74
_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+1/2, z'
'x+1/2, -y, -z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z'
'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 6252.96 5139.78 1754.35 o
4 0 0 1861.03 1954.03 307.65 o
1 1 0 1096.27 1427.29 78.18 o
3 1 0 382.51 397.11 28.71 o
0 2 0 6208.08 7692.71 134.84 o
2 2 0 3563.96 3965.83 315.48 o
4 2 0 1288.33 1316.33 115.23 o
1 3 0 145.24 159.24 7.53 o
3 3 0 60.09 60.63 7.29 o
0 4 0 1452.02 1455.45 18.70 o
2 4 0 1073.53 944.80 51.32 o
0 0 1 180.26 135.29 6.51 o
1 0 1 768.57 843.73 85.02 o
2 0 1 30.70 36.09 2.73 o
3 0 1 316.03 302.79 44.17 o
4 0 1 4.90 5.72 2.17 o
0 1 1 4736.96 6572.45 112.87 o
1 1 1 1482.23 1690.93 65.46 o
2 1 1 2402.07 2638.94 167.42 o
3 1 1 622.49 694.28 37.38 o
4 1 1 813.23 827.35 49.21 o
0 2 1 97.87 122.92 5.13 o
1 2 1 276.23 304.60 7.64 o
2 2 1 34.70 37.46 1.64 o
3 2 1 141.04 146.36 7.43 o
4 2 1 14.34 12.24 2.20 o
0 3 1 1273.68 1443.14 53.82 o
1 3 1 533.53 595.31 16.09 o
2 3 1 877.52 907.57 36.48 o
3 3 1 291.80 273.64 20.14 o
0 4 1 84.27 88.02 2.88 o
1 4 1 10.83 11.15 1.32 o
2 4 1 66.45 60.05 2.96 o
0 5 1 261.62 215.08 7.16 o
0 0 2 118.38 91.35 6.10 o
1 0 2 6681.48 5221.18 165.02 o
2 0 2 95.95 84.23 7.25 o
3 0 2 2276.92 2237.71 319.31 o
4 0 2 43.56 45.61 4.73 o
0 1 2 413.45 507.34 9.22 o
1 1 2 498.14 522.95 18.10 o
2 1 2 234.06 250.57 13.96 o
3 1 2 244.96 263.90 13.60 o
4 1 2 71.84 73.46 4.58 o
0 2 2 44.76 50.93 2.06 o
1 2 2 3380.10 3944.40 114.74 o
2 2 2 43.55 48.15 3.06 o
3 2 2 1487.77 1559.15 87.74 o
4 2 2 17.37 19.03 2.15 o
0 3 2 32.46 35.87 1.82 o
1 3 2 157.95 168.29 4.98 o
2 3 2 22.30 22.14 1.26 o
3 3 2 87.65 79.50 5.14 o
0 4 2 1.42 0.58 1.67 o
1 4 2 920.91 925.35 26.41 o
2 4 2 1.06 3.04 1.45 o
0 0 3 2684.47 2089.25 54.99 o
1 0 3 1021.46 837.13 52.33 o
2 0 3 1384.66 1269.88 162.33 o
3 0 3 332.70 322.86 34.62 o
4 0 3 439.54 459.21 39.04 o
0 1 3 372.13 367.84 5.71 o
1 1 3 4072.75 3999.89 257.29 o
2 1 3 217.81 229.15 13.85 o
3 1 3 1608.08 1674.46 148.62 o
4 1 3 89.80 95.42 8.34 o
0 2 3 1119.58 1250.63 15.04 o
1 2 3 604.65 647.50 16.48 o
2 2 3 708.65 729.48 43.27 o
3 2 3 262.95 269.00 14.80 o
0 3 3 191.85 227.74 9.52 o
1 3 3 1288.23 1407.24 41.57 o
2 3 3 139.55 147.37 6.98 o
3 3 3 661.85 650.24 36.41 o
0 4 3 147.18 146.39 4.46 o
1 4 3 261.68 250.95 7.14 o
2 4 3 101.78 97.46 3.90 o
0 0 4 1671.37 1358.24 7.55 o
1 0 4 515.61 405.89 13.43 o
2 0 4 1013.00 963.95 161.12 o
3 0 4 269.61 252.90 40.27 o
4 0 4 389.27 374.20 56.35 o
0 1 4 1948.73 1983.34 44.09 o
1 1 4 42.89 42.76 1.86 o
2 1 4 1255.44 1234.12 81.19 o
3 1 4 10.60 13.45 1.70 o
4 1 4 477.80 463.43 39.34 o
0 2 4 968.29 1049.60 15.60 o
1 2 4 236.69 251.35 6.32 o
2 2 4 655.52 693.47 37.15 o
3 2 4 124.97 127.30 7.91 o
0 3 4 642.45 690.45 26.54 o
1 3 4 55.61 56.25 1.88 o
2 3 4 464.90 453.65 24.88 o
3 3 4 36.45 35.23 2.51 o
0 4 4 315.52 322.51 13.39 o
1 4 4 12.96 10.96 1.41 o
2 4 4 245.96 228.98 10.52 o
0 0 5 1701.82 1473.85 22.35 o
1 0 5 1276.54 1052.03 15.96 o
2 0 5 1082.94 861.94 30.72 o
3 0 5 560.81 514.63 80.19 o
4 0 5 434.57 460.65 73.57 o
0 1 5 1921.04 1804.84 40.03 o
1 1 5 17.67 16.24 1.59 o
2 1 5 1209.23 1191.87 64.78 o
3 1 5 6.46 6.12 1.84 o
0 2 5 1034.40 1072.51 17.78 o
1 2 5 672.76 670.32 12.42 o
2 2 5 717.11 713.83 52.79 o
3 2 5 322.93 339.53 24.04 o
0 3 5 640.84 680.15 17.56 o
1 3 5 41.99 51.08 1.66 o
2 3 5 455.98 465.04 27.96 o
3 3 5 31.77 27.80 3.59 o
0 4 5 357.57 335.26 12.26 o
1 4 5 122.02 128.46 3.60 o
0 0 6 740.56 697.72 7.54 o
1 0 6 60.32 54.77 3.04 o
2 0 6 501.78 405.90 16.40 o
3 0 6 36.08 31.79 4.27 o
0 1 6 437.84 400.32 9.18 o
1 1 6 2157.70 1966.76 35.29 o
2 1 6 276.50 258.16 6.20 o
3 1 6 1070.91 1035.13 68.76 o
0 2 6 356.21 351.07 14.80 o
1 2 6 52.41 57.08 1.63 o
2 2 6 245.92 235.69 14.59 o
3 2 6 34.34 35.82 1.92 o
0 3 6 234.79 213.50 5.47 o
1 3 6 853.10 839.32 25.66 o
2 3 6 177.45 168.08 12.75 o
0 4 6 27.89 27.83 1.97 o
1 4 6 40.86 42.95 1.54 o
0 0 7 224.08 221.35 7.58 o
1 0 7 1548.31 1420.90 140.44 o
2 0 7 157.33 144.94 3.06 o
3 0 7 825.94 805.11 71.24 o
0 1 7 48.61 45.46 2.24 o
1 1 7 153.15 144.47 3.44 o
2 1 7 37.13 36.09 1.75 o
3 1 7 78.71 84.53 5.57 o
0 2 7 127.04 123.05 5.30 o
1 2 7 992.37 926.63 23.08 o
2 2 7 91.29 93.80 3.98 o
3 2 7 561.71 526.76 20.57 o
0 3 7 3.43 1.32 2.78 o
1 3 7 47.99 50.60 3.75 o
2 3 7 3.96 3.87 1.76 o
0 0 8 51.92 62.28 4.14 o
1 0 8 244.70 228.74 26.72 o
2 0 8 35.42 37.69 7.97 o
3 0 8 113.61 111.85 3.24 o
0 1 8 1371.58 1312.52 17.70 o
1 1 8 474.73 461.08 16.75 o
2 1 8 987.70 951.51 44.34 o
3 1 8 264.67 270.93 9.65 o
0 2 8 18.53 12.38 2.48 o
1 2 8 113.11 104.86 2.94 o
2 2 8 11.78 10.55 1.97 o
0 3 8 630.74 589.28 41.21 o
1 3 8 221.70 190.29 8.40 o
0 0 9 1246.98 1468.38 9.36 o
1 0 9 1.24 1.41 2.46 o
2 0 9 923.50 1000.65 12.24 o
0 1 9 52.61 54.64 2.17 o
1 1 9 105.73 108.05 3.83 o
2 1 9 39.38 37.54 3.57 o
0 2 9 825.66 751.92 20.26 o
1 2 9 0.50 2.24 1.76 o
0 0 10 1.39 0.24 4.07 o
1 0 10 136.21 160.17 5.11 o
0 1 10 364.20 437.03 8.54 o
1 1 10 338.52 375.75 10.80 o
0 2 10 1.41 1.90 2.72 o
0 0 11 44.89 64.22 3.75 o