#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015675.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_2015675_Fobs
loop_
_publ_author_name
'Stephens, Nicholas F.'
'Lightfoot, Philip'
_publ_section_title
;
 Ammonium scandium tetrafluoride
;
_journal_coeditor_code           BC3020
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i103
_journal_page_last               i105
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.8618
_cell_length_b                   8.0881
_cell_length_c                   13.5026
_exptl_crystal_F_000             544.00
_reflns_d_resolution_high        0.8310
_[local]_cod_data_source_file    bc3020Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' _nsapl17'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            308.71
_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+1/2'
'x+1/2, -y, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y, z'
'x, -y-1/2, 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
2 0 0 30162.12 31105.72 488.19 o
4 0 0 59282.43 56770.09 775.22 o
6 0 0 992.65 1081.36 25.73 o
8 0 0 5289.14 5279.77 157.69 o
1 1 0 0.04 -3.41 3.41 o
3 1 0 512.54 499.32 8.21 o
5 1 0 156.85 162.71 5.40 o
7 1 0 249.60 229.32 7.96 o
9 1 0 49.20 44.09 7.44 o
0 2 0 18.73 37.69 11.20 o
2 2 0 0.09 -2.77 2.77 o
4 2 0 1.15 3.08 3.20 o
6 2 0 1.13 6.32 3.35 o
8 2 0 0.14 -2.91 8.54 o
1 3 0 560.94 585.46 11.93 o
3 3 0 7.17 9.62 1.86 o
5 3 0 703.00 686.17 13.31 o
7 3 0 38.60 42.03 6.25 o
9 3 0 186.19 211.38 14.37 o
0 4 0 95301.65 94202.23 1810.50 o
2 4 0 22592.60 21244.58 267.96 o
4 4 0 28830.79 29631.09 403.10 o
6 4 0 1576.94 1439.32 43.77 o
8 4 0 3851.40 3940.17 90.58 o
1 5 0 184.04 188.90 6.82 o
3 5 0 535.83 541.80 12.80 o
5 5 0 1.67 -4.18 4.18 o
7 5 0 315.06 335.70 21.58 o
0 6 0 8.23 6.15 3.80 o
2 6 0 2.00 1.90 5.43 o
4 6 0 1.02 0.96 4.90 o
6 6 0 2.22 15.33 10.55 o
1 7 0 300.26 300.07 14.75 o
3 7 0 6.31 8.93 5.73 o
5 7 0 460.36 501.21 27.49 o
0 8 0 19909.25 21609.81 360.88 o
2 8 0 8536.15 8642.72 133.49 o
4 8 0 9494.91 9252.71 358.89 o
1 9 0 58.84 62.48 11.93 o
3 9 0 157.08 156.77 29.71 o
0 1 1 0.24 -2.69 2.69 o
1 1 1 0.03 -1.97 1.97 o
2 1 1 3.47 -2.84 2.84 o
3 1 1 458.93 476.75 5.37 o
4 1 1 1.01 0.99 1.34 o
5 1 1 156.80 159.11 4.18 o
6 1 1 0.08 0.04 2.43 o
7 1 1 231.42 236.86 5.81 o
8 1 1 0.70 5.78 2.57 o
9 1 1 53.74 61.66 7.39 o
0 2 1 43801.48 42815.55 413.62 o
1 2 1 1427.53 1244.45 9.72 o
2 2 1 6285.74 5718.56 39.41 o
3 2 1 10589.34 10793.89 52.64 o
4 2 1 14223.27 13837.57 111.79 o
5 2 1 651.11 646.15 8.71 o
6 2 1 920.49 909.54 12.04 o
7 2 1 1835.08 1814.45 21.01 o
8 2 1 3463.67 3604.21 41.94 o
9 2 1 57.18 45.32 7.04 o
0 3 1 1.09 1.45 1.17 o
1 3 1 514.54 535.03 6.79 o
2 3 1 21.86 20.55 2.15 o
3 3 1 1.24 1.33 2.45 o
4 3 1 3.09 5.09 1.76 o
5 3 1 618.95 625.73 9.20 o
6 3 1 2.57 3.81 2.49 o
7 3 1 28.57 28.22 3.02 o
8 3 1 2.17 6.45 3.68 o
0 4 1 2.49 6.58 2.58 o
1 4 1 3.65 3.57 1.66 o
2 4 1 1.59 1.86 1.53 o
3 4 1 0.14 -1.93 1.93 o
4 4 1 0.05 3.74 3.06 o
5 4 1 6.21 6.16 2.97 o
6 4 1 0.01 -1.91 3.58 o
7 4 1 0.16 1.12 3.62 o
8 4 1 0.28 9.35 3.12 o
0 5 1 0.94 4.07 2.09 o
1 5 1 170.06 181.05 4.94 o
2 5 1 27.42 24.48 2.16 o
3 5 1 527.79 530.72 9.57 o
4 5 1 5.99 7.03 2.15 o
5 5 1 0.57 -1.77 3.64 o
6 5 1 2.39 5.90 3.40 o
7 5 1 311.05 339.30 15.87 o
8 5 1 6.04 6.23 4.74 o
0 6 1 10412.51 13238.49 200.91 o
1 6 1 51.32 47.32 3.62 o
2 6 1 4146.06 4218.12 40.77 o
3 6 1 2207.25 2228.35 32.19 o
4 6 1 5211.65 5398.00 57.84 o
5 6 1 226.85 222.46 7.78 o
6 6 1 1391.42 1374.61 32.91 o
7 6 1 771.31 788.50 25.86 o
0 7 1 0.39 2.84 2.17 o
1 7 1 267.47 283.55 6.81 o
2 7 1 16.06 11.78 3.95 o
3 7 1 14.12 10.72 6.16 o
4 7 1 2.23 5.30 2.71 o
5 7 1 380.89 396.54 13.29 o
6 7 1 2.20 0.62 6.20 o
0 8 1 0.92 10.59 6.98 o
1 8 1 0.05 3.58 4.16 o
2 8 1 1.18 0.76 4.87 o
3 8 1 0.17 1.45 6.96 o
4 8 1 0.01 -2.57 4.85 o
5 8 1 3.77 2.18 9.39 o
0 9 1 0.01 -10.67 10.67 o
1 9 1 56.20 55.71 8.67 o
2 9 1 11.33 7.42 4.31 o
3 9 1 162.62 178.68 11.03 o
0 0 2 31040.20 30063.52 392.31 o
1 0 2 473.83 533.05 8.41 o
2 0 2 28573.71 24749.17 188.48 o
3 0 2 8720.32 9282.00 61.44 o
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5 0 2 3212.77 3258.61 44.77 o
6 0 2 8116.46 8025.58 72.29 o
7 0 2 1523.59 1572.24 23.41 o
8 0 2 6702.79 7059.45 74.08 o
9 0 2 1.16 8.57 6.00 o
0 1 2 0.72 -4.67 4.67 o
1 1 2 0.69 20.36 2.94 o
2 1 2 22.85 15.38 3.90 o
3 1 2 480.75 495.07 4.76 o
4 1 2 0.46 1.07 1.28 o
5 1 2 182.21 192.97 4.55 o
6 1 2 3.96 6.56 1.72 o
7 1 2 253.28 256.71 6.53 o
8 1 2 0.39 2.78 4.76 o
9 1 2 56.09 47.74 6.62 o
0 2 2 3.17 -1.77 1.77 o
1 2 2 0.38 -2.69 2.69 o
2 2 2 0.03 1.20 1.83 o
3 2 2 0.07 2.77 2.02 o
4 2 2 2.72 1.06 2.41 o
5 2 2 2.45 3.34 1.95 o
6 2 2 1.24 4.96 1.79 o
7 2 2 0.01 3.04 2.09 o
8 2 2 0.12 5.93 3.38 o
9 2 2 0.08 13.66 4.06 o
0 3 2 23.88 21.98 2.08 o
1 3 2 432.02 443.68 5.87 o
2 3 2 49.85 47.49 2.49 o
3 3 2 2.13 3.87 2.18 o
4 3 2 25.32 24.04 3.51 o
5 3 2 534.25 557.43 10.29 o
6 3 2 4.81 5.71 2.29 o
7 3 2 34.13 33.94 3.27 o
8 3 2 12.10 13.25 3.58 o
0 4 2 18050.06 17697.23 249.91 o
1 4 2 124.46 138.90 3.93 o
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3 4 2 4060.40 3924.71 39.06 o
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5 4 2 1643.65 1658.95 32.33 o
6 4 2 6494.45 6558.09 91.26 o
7 4 2 918.79 935.47 17.08 o
8 4 2 5035.36 5160.36 80.79 o
0 5 2 11.82 12.72 3.49 o
1 5 2 117.86 127.34 3.95 o
2 5 2 83.71 88.61 3.88 o
3 5 2 562.28 581.62 11.16 o
4 5 2 14.69 16.47 2.41 o
5 5 2 3.65 0.96 2.65 o
6 5 2 16.64 15.23 5.33 o
7 5 2 337.62 361.66 12.93 o
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1 6 2 0.00 -0.80 2.05 o
2 6 2 0.33 2.30 3.34 o
3 6 2 0.63 3.81 2.59 o
4 6 2 1.50 -2.74 2.74 o
5 6 2 3.07 4.60 2.52 o
6 6 2 1.24 4.18 3.30 o
7 6 2 0.32 0.85 9.27 o
0 7 2 9.66 8.41 2.73 o
1 7 2 219.89 225.32 6.09 o
2 7 2 44.81 44.34 5.79 o
3 7 2 13.98 13.33 3.43 o
4 7 2 18.49 14.72 3.93 o
5 7 2 311.53 321.13 15.65 o
6 7 2 6.97 18.17 5.73 o
0 8 2 4902.13 4963.40 135.83 o
1 8 2 93.87 84.34 9.16 o
2 8 2 7188.44 7062.76 128.71 o
3 8 2 575.64 585.93 28.25 o
4 8 2 4109.07 4237.84 61.43 o
5 8 2 563.72 553.98 22.52 o
0 9 2 2.94 7.66 7.65 o
1 9 2 42.22 36.94 6.90 o
2 9 2 32.34 25.57 5.76 o
3 9 2 193.59 211.79 18.10 o
0 1 3 9.83 34.20 7.86 o
1 1 3 2.01 -2.94 2.94 o
2 1 3 28.72 26.27 2.44 o
3 1 3 410.80 431.60 4.50 o
4 1 3 8.48 6.29 1.54 o
5 1 3 172.48 185.14 4.44 o
6 1 3 2.72 6.70 1.66 o
7 1 3 203.60 217.40 5.60 o
8 1 3 3.60 8.85 3.08 o
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0 2 3 281.78 159.93 11.77 o
1 2 3 887.23 801.33 7.77 o
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8 2 3 9898.19 10178.87 113.81 o
9 2 3 7.70 6.29 5.14 o
0 3 3 79.07 77.89 6.04 o
1 3 3 286.44 282.76 4.91 o
2 3 3 66.42 68.26 2.92 o
3 3 3 1.12 2.61 2.17 o
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5 3 3 385.70 388.40 8.01 o
6 3 3 20.60 14.02 3.50 o
7 3 3 23.06 21.69 3.76 o
8 3 3 9.62 12.12 3.79 o
0 4 3 4.99 3.60 2.78 o
1 4 3 3.51 4.47 1.86 o
2 4 3 0.61 -0.61 2.38 o
3 4 3 4.03 4.76 2.48 o
4 4 3 0.24 2.81 3.32 o
5 4 3 0.25 9.81 3.90 o
6 4 3 0.99 4.95 3.54 o
7 4 3 1.84 4.26 3.56 o
8 4 3 0.08 -4.22 6.23 o
0 5 3 65.25 62.15 6.91 o
1 5 3 70.70 73.21 3.34 o
2 5 3 110.16 110.91 5.32 o
3 5 3 516.92 505.71 9.57 o
4 5 3 49.20 58.47 5.18 o
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0 6 3 315.40 298.74 11.55 o
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6 3 4 25.62 17.89 3.60 o
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2 8 4 1924.31 1901.50 38.47 o
3 8 4 24.92 26.71 5.29 o
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0 9 4 43.78 33.18 10.52 o
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0 1 5 26.74 27.96 8.39 o
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3 1 5 234.04 234.98 6.67 o
4 1 5 9.35 9.57 1.78 o
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6 1 5 6.30 3.90 3.52 o
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1 4 5 0.25 0.06 2.34 o
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5 5 5 36.36 32.54 4.53 o
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