#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2007667.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_2007667_Fobs
loop_
_publ_author_name
'El-Bali, B.'
'Bolte, M.'
_publ_section_title
;
 Sr(NO~3~)~2~ at 173K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800046
_journal_volume                  54
_journal_year                    1998
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.8220
_cell_length_b                   7.8220
_cell_length_c                   7.8220
_exptl_crystal_F_000             400.00
_reflns_d_resolution_high        0.7294
_[local]_cod_data_source_file    qb0061sup2.hkl
_[local]_cod_data_source_block   b4
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' b4 in Pa-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            202.98
_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+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-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
1 1 1 13387.00 14842.20 208.36 o
0 0 2 3647.26 3703.72 63.21 o
1 0 2 4347.15 4240.43 42.48 o
1 1 2 1587.01 1575.61 10.74 o
0 2 2 6153.32 5961.36 50.98 o
1 2 2 180.72 183.87 2.48 o
2 2 2 41199.13 45043.75 442.10 o
1 1 3 15468.42 15396.38 86.10 o
2 1 3 116.99 132.48 2.28 o
0 2 3 50.42 65.89 2.77 o
1 2 3 184.78 174.41 2.66 o
2 2 3 40.53 48.26 1.86 o
1 3 3 6220.30 5991.83 47.10 o
2 3 3 175.82 193.80 2.81 o
3 3 3 7547.57 7529.60 86.42 o
0 0 4 25489.98 24395.43 249.79 o
1 0 4 311.16 311.55 4.97 o
2 0 4 5230.21 4947.87 42.48 o
3 0 4 221.22 241.15 4.59 o
1 1 4 931.32 931.46 7.83 o
2 1 4 3.39 7.02 1.68 o
3 1 4 102.54 109.76 2.35 o
0 2 4 6771.43 6495.63 53.22 o
1 2 4 529.30 574.71 5.15 o
2 2 4 4929.82 4837.39 30.99 o
3 2 4 947.15 978.61 8.08 o
1 3 4 170.44 179.10 2.90 o
2 3 4 73.10 82.08 2.37 o
3 3 4 511.25 514.61 5.51 o
0 4 4 16671.25 16229.41 149.27 o
1 4 4 19.59 21.52 2.16 o
2 4 4 3707.37 3627.76 27.76 o
3 4 4 13.81 14.97 2.28 o
4 4 4 7063.73 6790.42 88.23 o
1 1 5 5883.34 5509.64 32.31 o
2 1 5 1.97 4.84 1.94 o
3 1 5 7485.35 7241.06 47.22 o
4 1 5 17.67 18.53 2.40 o
0 2 5 5.75 14.02 2.82 o
1 2 5 235.40 251.36 3.49 o
2 2 5 2.86 8.41 1.95 o
3 2 5 36.40 35.32 2.31 o
4 2 5 351.31 356.70 4.89 o
1 3 5 7349.52 7192.98 44.34 o
2 3 5 298.21 315.86 4.39 o
3 3 5 5991.55 5641.36 38.59 o
4 3 5 257.56 245.48 4.43 o
0 4 5 26.90 33.24 3.42 o
1 4 5 49.77 48.56 2.51 o
2 4 5 51.31 51.48 2.59 o
3 4 5 0.21 4.12 2.60 o
4 4 5 127.46 127.59 3.79 o
1 5 5 2896.46 2915.48 23.00 o
2 5 5 23.66 22.35 2.58 o
3 5 5 3988.07 3833.14 30.02 o
4 5 5 23.36 17.52 2.80 o
5 5 5 1481.83 1549.21 35.01 o
0 0 6 7585.92 7350.27 86.37 o
1 0 6 831.42 818.15 10.00 o
2 0 6 3865.22 3700.32 45.46 o
3 0 6 314.14 326.24 6.77 o
4 0 6 2998.37 2979.22 34.18 o
5 0 6 730.78 731.79 15.18 o
1 1 6 322.79 322.63 4.43 o
2 1 6 151.01 161.31 3.37 o
3 1 6 171.01 171.85 3.66 o
4 1 6 231.18 224.46 4.37 o
5 1 6 267.42 269.09 4.93 o
0 2 6 2610.32 2520.21 24.28 o
1 2 6 3.22 4.24 2.17 o
2 2 6 9221.07 9043.91 59.22 o
3 2 6 15.22 15.99 2.48 o
4 2 6 3277.78 3176.35 27.84 o
5 2 6 182.89 179.16 4.43 o
1 3 6 234.94 235.48 3.81 o
2 3 6 0.24 3.19 2.46 o
3 3 6 82.42 85.95 3.17 o
4 3 6 64.85 60.42 3.22 o
5 3 6 94.91 90.21 3.80 o
0 4 6 2625.11 2599.18 27.25 o
1 4 6 538.63 551.87 6.39 o
2 4 6 4155.00 4026.65 29.76 o
3 4 6 77.65 72.57 3.25 o
4 4 6 3606.36 3521.27 28.67 o
5 4 6 130.60 124.57 4.09 o
1 5 6 192.86 200.45 4.35 o
2 5 6 156.51 154.54 4.15 o
3 5 6 4.08 9.96 3.10 o
4 5 6 47.64 41.98 3.29 o
5 5 6 162.40 153.54 4.50 o
0 6 6 3757.43 3718.02 52.36 o
1 6 6 3.88 9.75 3.07 o
2 6 6 3181.91 3313.35 28.84 o
3 6 6 27.54 26.40 3.40 o
4 6 6 1712.88 1682.18 25.40 o
5 6 6 1.12 6.13 4.01 o
6 6 6 2448.83 2350.93 82.50 o
1 1 7 4487.19 4328.73 29.79 o
2 1 7 2.25 5.83 2.76 o
3 1 7 4005.01 3855.88 40.79 o
4 1 7 0.94 8.33 3.02 o
5 1 7 3695.56 3663.92 37.29 o
6 1 7 20.67 21.26 3.53 o
0 2 7 87.73 92.95 4.08 o
1 2 7 69.58 71.80 3.00 o
2 2 7 30.04 35.26 2.82 o
3 2 7 0.01 9.07 2.92 o
4 2 7 4.32 12.30 3.28 o
5 2 7 90.54 93.05 4.09 o
6 2 7 6.96 9.74 3.72 o
1 3 7 4184.98 4148.56 31.06 o
2 3 7 99.74 105.15 3.32 o
3 3 7 1305.76 1367.29 14.55 o
4 3 7 130.59 115.32 4.07 o
5 3 7 3378.72 3279.80 31.21 o
6 3 7 19.36 21.85 3.93 o
0 4 7 301.78 300.42 6.85 o
1 4 7 246.93 256.17 4.72 o
2 4 7 187.52 190.97 4.35 o
3 4 7 91.60 89.85 3.65 o
4 4 7 34.42 29.52 3.31 o
5 4 7 16.50 13.33 3.48 o
6 4 7 3.34 6.49 4.77 o
1 5 7 3650.18 3774.09 34.07 o
2 5 7 1.70 3.65 3.29 o
3 5 7 3202.33 3224.65 28.66 o
4 5 7 5.74 2.67 3.51 o
5 5 7 2568.93 2553.06 24.29 o
6 5 7 1.15 21.77 12.58 o
0 6 7 0.72 5.42 4.91 o
1 6 7 22.73 21.85 3.47 o
2 6 7 13.10 18.95 3.77 o
3 6 7 5.17 10.75 4.03 o
4 6 7 21.42 18.23 4.93 o
1 7 7 1337.14 1340.23 16.48 o
2 7 7 2.36 12.19 5.12 o
3 7 7 1402.32 1372.71 47.08 o
0 0 8 4501.93 4486.79 71.78 o
1 0 8 105.64 110.38 5.67 o
2 0 8 2204.68 2223.74 29.88 o
3 0 8 36.36 28.30 4.91 o
4 0 8 3087.03 3230.67 48.93 o
5 0 8 163.27 160.43 7.45 o
6 0 8 1684.08 1650.12 28.74 o
7 0 8 46.44 62.08 18.14 o
1 1 8 24.53 26.79 3.02 o
2 1 8 4.97 10.81 3.14 o
3 1 8 502.85 497.64 7.58 o
4 1 8 14.12 13.65 3.52 o
5 1 8 0.03 2.48 3.90 o
6 1 8 12.21 14.71 5.44 o
0 2 8 3436.89 3428.25 47.41 o
1 2 8 536.33 558.79 7.20 o
2 2 8 3189.22 3188.73 26.02 o
3 2 8 420.19 414.38 6.56 o
4 2 8 2680.13 2594.64 28.30 o
5 2 8 0.54 12.33 4.77 o
6 2 8 1972.86 1982.29 30.79 o
1 3 8 80.10 81.60 3.32 o
2 3 8 0.17 5.50 3.14 o
3 3 8 139.66 134.10 4.48 o
4 3 8 0.28 6.27 3.99 o
5 3 8 1.42 5.60 4.38 o
6 3 8 0.06 17.12 11.39 o
0 4 8 3082.53 3273.83 38.59 o
1 4 8 60.31 58.62 3.41 o
2 4 8 2032.29 2006.29 18.25 o
3 4 8 31.57 34.92 3.80 o
4 4 8 2223.57 2310.10 22.78 o
5 4 8 6.28 3.93 7.61 o
1 5 8 145.20 158.57 4.90 o
2 5 8 2.57 2.57 3.59 o
3 5 8 19.42 17.98 3.95 o
4 5 8 7.74 3.41 5.71 o
5 5 8 39.32 31.68 20.95 o
0 6 8 2167.78 2218.04 41.43 o
1 6 8 0.07 4.95 4.05 o
2 6 8 1802.03 1850.05 27.54 o
3 6 8 100.68 58.80 13.78 o
1 7 8 25.09 7.86 19.61 o
1 1 9 2478.55 2577.45 25.38 o
2 1 9 19.56 16.05 3.73 o
3 1 9 2258.53 2270.43 21.92 o
4 1 9 21.10 16.57 3.98 o
5 1 9 1259.85 1303.48 41.69 o
0 2 9 96.68 93.36 5.76 o
1 2 9 4.12 6.76 3.69 o
2 2 9 67.25 57.68 3.90 o
3 2 9 11.63 4.70 3.88 o
4 2 9 0.02 3.50 5.13 o
1 3 9 2078.05 2204.22 21.82 o
2 3 9 28.99 29.23 4.05 o
3 3 9 3348.51 3455.34 38.13 o
4 3 9 30.98 20.38 8.37 o
5 3 9 1370.02 1233.16 98.01 o
0 4 9 58.27 42.41 5.84 o
1 4 9 36.69 35.38 4.14 o
2 4 9 60.41 54.34 5.28 o
3 4 9 6.26 1.54 5.99 o
4 4 9 0.28 17.69 19.22 o
1 5 9 1340.42 1367.00 27.78 o
2 5 9 10.38 4.06 13.07 o
0 0 10 1602.20 1661.42 43.45 o
1 0 10 249.72 257.94 11.03 o
2 0 10 2584.80 2574.55 52.54 o
3 0 10 139.02 133.11 23.32 o
1 1 10 46.49 41.26 5.97 o
2 1 10 22.84 24.18 6.22 o
3 1 10 14.32 11.55 11.56 o
0 2 10 1712.07 1817.59 41.28 o
1 2 10 3.63 6.83 6.18 o
2 2 10 1424.66 1353.03 59.84 o
1 3 10 40.91 41.20 10.69 o