#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012164.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_2012164_Fobs
loop_
_publ_author_name
'Ferguson, George'
'Lough, Alan J.'
'Smith, David M.'
'Zakaria, Choudhury M.'
'Glidewell, Christopher'
_publ_section_title
;
 Sodium 2-nitroethanaloximate forms a layered-framework structure
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              922
_journal_page_last               923
_journal_volume                  57
_journal_year                    2001
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 107.250
_cell_angle_gamma                90.000
_cell_length_a                   4.9640
_cell_length_b                   6.3460
_cell_length_c                   7.3360
_exptl_crystal_F_000             128.00
_reflns_d_resolution_high        0.8433
_[local]_cod_data_source_file    sk1484Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' k01113                          P21/m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            56.75
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -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
1 0 0 298.17 265.51 33.27 o
2 0 0 229.28 206.83 30.00 o
3 0 0 6.51 8.38 0.79 o
4 0 0 46.81 53.84 8.12 o
5 0 0 82.83 100.73 15.59 o
1 1 0 617.61 584.20 47.55 o
2 1 0 226.10 245.47 22.14 o
3 1 0 61.59 73.22 7.07 o
4 1 0 31.93 36.81 4.19 o
5 1 0 9.74 10.61 1.70 o
0 2 0 3220.57 4028.60 711.12 o
1 2 0 1656.12 1574.45 163.99 o
2 2 0 164.20 156.13 11.92 o
3 2 0 261.19 250.31 20.17 o
4 2 0 44.03 44.01 3.80 o
5 2 0 0.04 1.05 1.18 o
1 3 0 186.46 193.86 21.61 o
2 3 0 77.41 66.80 4.58 o
3 3 0 26.86 31.04 2.62 o
4 3 0 19.91 21.22 2.88 o
5 3 0 6.98 4.06 1.57 o
0 4 0 1775.32 2113.32 257.39 o
1 4 0 7.05 8.65 1.18 o
2 4 0 52.54 57.11 6.94 o
3 4 0 2.74 2.23 1.05 o
4 4 0 17.47 16.37 1.70 o
1 5 0 42.93 48.20 5.37 o
2 5 0 13.21 12.57 1.96 o
3 5 0 6.55 2.75 1.96 o
4 5 0 8.39 6.81 3.54 o
0 6 0 85.15 90.77 17.16 o
1 6 0 89.08 112.91 8.38 o
2 6 0 15.63 18.86 2.10 o
3 6 0 25.94 5.37 6.94 o
1 7 0 10.16 9.69 3.14 o
2 7 0 1.38 1.31 1.57 o
-5 0 1 54.54 54.88 7.47 o
-4 0 1 95.08 120.38 17.16 o
-3 0 1 0.17 0.52 0.79 o
-2 0 1 301.84 295.11 28.82 o
-1 0 1 153.95 190.98 33.01 o
1 0 1 350.07 343.71 50.82 o
2 0 1 154.04 168.58 17.16 o
3 0 1 813.69 925.94 81.47 o
4 0 1 118.19 132.69 14.15 o
5 0 1 32.58 37.59 5.24 o
-5 1 1 8.57 7.73 1.05 o
-4 1 1 136.40 155.61 11.53 o
-3 1 1 1.81 2.62 0.79 o
-2 1 1 179.41 202.77 27.11 o
-1 1 1 177.02 155.74 13.36 o
0 1 1 57.59 59.99 8.65 o
1 1 1 174.26 160.59 14.67 o
2 1 1 36.31 37.85 3.27 o
3 1 1 0.43 0.13 0.65 o
4 1 1 90.16 107.28 7.34 o
5 1 1 21.72 23.05 2.75 o
-5 2 1 6.83 5.63 1.31 o
-4 2 1 29.51 25.15 2.10 o
-3 2 1 358.11 378.29 24.89 o
-2 2 1 138.76 132.56 10.87 o
-1 2 1 415.14 341.61 42.70 o
0 2 1 249.09 288.30 39.69 o
1 2 1 175.87 164.52 17.95 o
2 2 1 151.33 152.34 14.02 o
3 2 1 57.39 59.07 6.16 o
4 2 1 415.66 450.85 51.08 o
5 2 1 4.24 3.27 1.18 o
-5 3 1 4.50 0.26 1.57 o
-4 3 1 69.64 57.90 5.24 o
-3 3 1 1.01 -0.39 0.92 o
-2 3 1 76.68 72.83 5.11 o
-1 3 1 56.23 47.29 4.72 o
0 3 1 24.98 22.66 3.54 o
1 3 1 51.34 48.99 6.68 o
2 3 1 11.35 9.56 1.31 o
3 3 1 0.44 0.13 0.92 o
4 3 1 51.97 50.17 4.06 o
-4 4 1 28.14 28.03 2.62 o
-3 4 1 0.55 -0.39 0.79 o
-2 4 1 75.88 68.51 10.61 o
-1 4 1 46.24 48.20 4.72 o
0 4 1 93.89 99.29 11.66 o
1 4 1 84.52 92.08 10.48 o
2 4 1 40.08 39.43 4.32 o
3 4 1 235.35 237.35 33.79 o
4 4 1 40.47 40.47 4.32 o
-4 5 1 21.73 17.03 2.88 o
-3 5 1 0.28 1.57 0.92 o
-2 5 1 23.64 21.09 2.75 o
-1 5 1 16.37 16.37 2.75 o
0 5 1 6.25 7.86 3.14 o
1 5 1 8.32 10.09 1.83 o
2 5 1 1.13 0.65 1.31 o
3 5 1 0.42 0.79 0.92 o
-3 6 1 34.90 21.87 3.01 o
-2 6 1 8.83 10.61 2.75 o
-1 6 1 23.42 29.21 5.37 o
0 6 1 20.98 16.37 8.12 o
1 6 1 12.80 15.72 2.62 o
2 6 1 15.19 14.02 4.06 o
3 6 1 8.98 9.04 1.83 o
-2 7 1 6.51 4.98 1.83 o
-1 7 1 5.12 6.42 3.01 o
0 7 1 1.45 -0.92 1.70 o
1 7 1 1.08 0.39 3.01 o
-5 0 2 60.98 75.45 8.51 o
-4 0 2 40.04 43.23 5.50 o
-3 0 2 955.57 1163.42 144.74 o
-2 0 2 13.13 17.55 3.93 o
-1 0 2 249.69 214.03 25.28 o
0 0 2 15.54 14.54 2.49 o
1 0 2 864.90 728.41 89.20 o
2 0 2 345.56 375.54 50.04 o
3 0 2 97.19 112.52 14.28 o
4 0 2 6.97 5.76 1.18 o
5 0 2 10.06 12.97 3.01 o
-5 1 2 72.75 74.01 8.25 o
-4 1 2 11.81 11.53 1.18 o
-3 1 2 11.81 14.02 1.44 o
-2 1 2 17.39 19.39 1.70 o
-1 1 2 278.76 301.01 28.69 o
0 1 2 508.08 487.14 61.96 o
1 1 2 239.88 266.69 20.70 o
2 1 2 101.70 96.27 7.60 o
3 1 2 1.30 1.83 0.65 o
4 1 2 4.63 4.06 1.05 o
5 1 2 0.35 -0.92 1.05 o
-5 2 2 7.20 7.34 1.31 o
-4 2 2 73.08 74.92 5.89 o
-3 2 2 33.99 35.50 2.62 o
-2 2 2 705.13 689.77 58.94 o
-1 2 2 239.72 215.08 21.22 o
0 2 2 875.76 689.38 105.44 o
1 2 2 2.94 2.23 1.70 o
2 2 2 15.06 15.19 1.44 o
3 2 2 30.44 29.86 2.49 o
4 2 2 45.16 43.09 5.89 o
-5 3 2 41.44 22.92 4.19 o
-4 3 2 6.09 6.29 1.57 o
-3 3 2 5.65 4.85 1.18 o
-2 3 2 6.68 5.89 1.05 o
-1 3 2 104.87 100.73 11.00 o
0 3 2 173.37 198.44 29.86 o
1 3 2 90.93 83.31 13.88 o
2 3 2 48.79 51.87 3.93 o
3 3 2 1.15 0.79 1.44 o
4 3 2 2.60 3.14 0.92 o
-4 4 2 12.94 13.36 1.83 o
-3 4 2 229.88 224.77 17.55 o
-2 4 2 0.01 -1.05 1.18 o
-1 4 2 57.98 63.66 6.42 o
0 4 2 0.84 -0.39 1.57 o
1 4 2 168.06 176.31 15.19 o
2 4 2 87.26 95.10 9.82 o
3 4 2 23.35 24.36 4.85 o
4 4 2 2.84 0.13 1.83 o
-4 5 2 1.83 3.01 1.83 o
-3 5 2 1.56 1.31 1.18 o
-2 5 2 2.03 0.00 1.18 o
-1 5 2 20.84 22.53 3.27 o
0 5 2 33.94 37.33 5.50 o
1 5 2 21.37 25.28 3.67 o
2 5 2 17.28 17.03 2.75 o
3 5 2 0.66 0.65 1.18 o
-3 6 2 1.96 1.83 2.10 o
-2 6 2 50.37 48.46 6.29 o
-1 6 2 18.91 20.70 3.54 o
0 6 2 52.79 67.59 20.83 o
1 6 2 0.92 2.75 1.44 o
2 6 2 1.79 4.72 2.88 o
-2 7 2 0.55 0.00 1.96 o
-1 7 2 3.24 4.72 2.36 o
0 7 2 5.70 8.25 2.10 o
1 7 2 4.84 7.86 1.96 o
-5 0 3 0.25 0.00 1.31 o
-4 0 3 38.70 39.30 4.85 o
-3 0 3 670.83 767.05 87.63 o
-2 0 3 134.80 145.39 14.67 o
-1 0 3 200.42 145.39 23.05 o
0 0 3 185.90 162.82 31.70 o
1 0 3 58.12 58.68 11.66 o
2 0 3 345.85 378.29 42.05 o
3 0 3 8.42 8.38 2.36 o
4 0 3 87.31 108.59 13.23 o
-5 1 3 0.28 -1.05 1.05 o
-4 1 3 65.72 66.93 5.50 o
-3 1 3 15.03 18.47 1.70 o
-2 1 3 39.53 41.39 5.50 o
-1 1 3 837.71 689.90 61.56 o
0 1 3 113.45 107.28 11.79 o
1 1 3 2.33 1.83 0.26 o
2 1 3 5.76 5.63 0.92 o
3 1 3 30.71 27.77 2.10 o
4 1 3 3.15 1.83 0.92 o
-5 2 3 98.15 91.95 8.91 o
-4 2 3 64.79 73.22 4.19 o
-3 2 3 9.99 9.43 1.31 o
-2 2 3 152.79 148.54 11.92 o
-1 2 3 158.27 185.87 17.95 o
0 2 3 149.38 136.88 9.56 o
1 2 3 648.69 674.97 73.35 o
2 2 3 0.01 0.92 0.52 o
3 2 3 68.63 71.13 8.25 o
4 2 3 1.12 2.23 0.92 o
-5 3 3 0.09 -0.13 1.18 o
-4 3 3 35.81 30.13 4.06 o
-3 3 3 6.91 6.55 1.18 o
-2 3 3 16.29 18.47 1.83 o
-1 3 3 303.17 320.92 43.09 o
0 3 3 42.03 46.89 4.06 o
1 3 3 0.77 1.31 1.05 o
2 3 3 3.24 3.01 1.05 o
3 3 3 16.03 14.02 1.57 o
4 3 3 1.56 2.88 1.18 o
-4 4 3 13.52 11.79 1.70 o
-3 4 3 159.47 163.73 13.36 o
-2 4 3 41.84 46.50 6.81 o
-1 4 3 51.69 53.97 4.19 o
0 4 3 48.90 57.50 9.95 o
1 4 3 4.92 2.36 2.75 o
2 4 3 92.04 95.10 9.17 o
3 4 3 2.76 3.41 1.05 o
-4 5 3 12.92 12.71 2.75 o
-3 5 3 2.01 0.00 1.57 o
-2 5 3 4.59 2.10 1.44 o
-1 5 3 67.03 74.01 7.73 o
0 5 3 9.05 6.94 2.49 o
1 5 3 0.24 -0.26 1.18 o
2 5 3 1.07 1.44 1.18 o
3 5 3 4.90 6.29 2.23 o
-3 6 3 0.13 0.92 1.70 o
-2 6 3 10.73 7.34 2.49 o
-1 6 3 13.52 15.33 3.01 o
0 6 3 12.10 11.53 3.93 o
1 6 3 48.26 56.98 7.73 o
2 6 3 0.01 -0.79 1.83 o
-1 7 3 12.19 13.36 2.88 o
0 7 3 1.72 0.26 2.62 o
-5 0 4 0.16 1.96 1.57 o
-4 0 4 36.08 43.49 5.24 o
-3 0 4 248.49 252.15 27.51 o
-2 0 4 15.97 14.02 2.36 o
-1 0 4 414.72 387.72 55.41 o
0 0 4 414.47 417.32 59.99 o
2 0 4 57.90 71.78 15.19 o
3 0 4 3.60 3.54 0.92 o
4 0 4 18.85 20.30 4.98 o
-5 1 4 0.06 0.26 0.92 o
-4 1 4 5.21 5.24 0.92 o
-3 1 4 15.13 17.16 1.70 o
-2 1 4 1.49 1.31 0.52 o
-1 1 4 31.64 30.00 5.11 o
0 1 4 54.63 40.34 7.47 o
1 1 4 5.17 5.24 1.18 o
2 1 4 13.31 14.54 1.18 o
3 1 4 67.10 67.72 8.78 o
4 1 4 4.02 3.67 0.79 o
-5 2 4 69.76 76.50 6.81 o
-4 2 4 49.83 47.94 3.93 o
-3 2 4 5.46 4.19 1.18 o
-2 2 4 233.86 254.51 21.48 o
-1 2 4 8.91 9.30 1.18 o
0 2 4 3.24 3.93 0.65 o
1 2 4 281.02 274.81 19.91 o
2 2 4 27.28 26.33 3.14 o
3 2 4 42.41 45.71 4.98 o
-5 3 4 0.05 0.26 1.44 o
-4 3 4 3.40 2.49 1.44 o
-3 3 4 5.71 6.68 1.05 o
-2 3 4 0.81 -0.13 1.05 o
-1 3 4 14.05 17.81 2.10 o
0 3 4 23.68 24.10 2.62 o
1 3 4 2.25 2.49 0.79 o
2 3 4 7.45 6.03 1.44 o
3 3 4 38.66 45.71 3.93 o
-4 4 4 10.96 7.99 2.23 o
-3 4 4 79.06 92.87 7.99 o
-2 4 4 3.49 3.14 0.92 o
-1 4 4 101.36 108.33 11.66 o
0 4 4 99.84 129.54 17.68 o
1 4 4 0.10 -0.65 1.18 o
2 4 4 16.67 15.72 3.14 o
3 4 4 1.14 0.00 1.57 o
-4 5 4 1.58 1.18 1.31 o
-3 5 4 0.87 -1.70 1.83 o
-2 5 4 0.41 -1.96 2.88 o
-1 5 4 4.54 3.93 1.44 o
0 5 4 6.74 4.19 1.96 o
1 5 4 0.64 1.31 0.92 o
2 5 4 2.95 2.10 1.44 o
-3 6 4 0.06 0.65 2.62 o
-2 6 4 28.25 24.89 3.27 o
-1 6 4 1.05 2.36 3.01 o
0 6 4 0.67 -0.65 2.23 o
1 6 4 24.19 23.97 4.06 o
-5 0 5 52.78 41.26 4.85 o
-4 0 5 0.15 0.26 0.65 o
-3 0 5 0.98 1.05 1.18 o
-2 0 5 64.25 73.61 9.43 o
-1 0 5 390.18 456.49 98.24 o
-5 1 5 3.69 2.23 1.18 o
-4 1 5 268.56 319.87 26.98 o
-3 1 5 270.12 329.43 30.78 o
-2 1 5 0.18 0.00 0.65 o
-1 1 5 10.78 10.74 1.18 o
0 1 5 18.19 12.97 1.44 o
1 1 5 31.09 30.91 4.98 o
2 1 5 11.38 9.95 1.57 o
3 1 5 1.28 0.65 0.79 o
-5 2 5 1.78 1.57 1.18 o
-4 2 5 102.97 122.86 17.29 o
-3 2 5 150.32 157.71 18.21 o
-2 2 5 60.60 61.83 18.21 o
-1 2 5 1.57 0.92 0.65 o
0 2 5 13.28 10.48 2.75 o
1 2 5 125.71 100.60 12.44 o
2 2 5 9.50 8.38 2.49 o
3 2 5 7.15 11.66 3.14 o
-5 3 5 2.38 3.01 2.23 o
-4 3 5 157.52 156.27 14.41 o
-3 3 5 148.09 150.90 15.33 o
-2 3 5 0.07 0.52 0.79 o
-1 3 5 5.89 10.35 1.70 o
0 3 5 9.97 14.54 1.83 o
1 3 5 15.44 17.42 1.96 o
2 3 5 7.66 8.12 0.79 o
3 3 5 0.88 -0.13 3.14 o
-4 4 5 0.01 2.88 1.18 o
-3 4 5 0.07 0.92 1.44 o
-2 4 5 23.76 32.75 4.45 o
-1 4 5 98.47 95.88 14.41 o
0 4 5 44.08 53.70 8.65 o
1 4 5 0.07 0.26 0.79 o
2 4 5 14.24 10.87 2.10 o
-3 5 5 53.25 43.75 7.60 o
-2 5 5 0.00 -0.52 1.31 o
-1 5 5 2.03 0.00 1.70 o
0 5 5 4.12 2.88 1.70 o
1 5 5 4.97 3.14 1.70 o
-2 6 5 3.95 4.06 2.23 o
-1 6 5 0.00 0.39 2.23 o
0 6 5 0.77 1.57 1.57 o
-5 0 6 0.98 1.96 1.83 o
-4 0 6 44.32 47.42 4.98 o
-3 0 6 44.36 46.89 7.20 o
-2 0 6 5.66 5.37 1.18 o
-1 0 6 29.68 26.98 3.01 o
-5 1 6 0.11 0.00 1.31 o
-4 1 6 1.15 2.23 1.05 o
-3 1 6 0.52 -0.39 0.79 o
-2 1 6 1.03 0.26 0.52 o
-1 1 6 53.01 53.84 4.72 o
0 1 6 254.18 234.86 27.51 o
-4 2 6 6.99 5.11 1.31 o
-3 2 6 20.00 21.22 3.67 o
-2 2 6 78.87 85.53 8.12 o
-1 2 6 42.32 43.36 5.63 o
0 2 6 68.96 60.12 14.54 o
1 2 6 4.89 3.41 1.18 o
2 2 6 1.15 0.65 1.31 o
-4 3 6 0.41 0.00 1.18 o
-3 3 6 0.35 1.31 0.92 o
-2 3 6 0.58 0.79 0.79 o
-1 3 6 30.69 30.52 3.67 o
0 3 6 142.39 165.83 13.62 o
1 3 6 20.63 17.95 3.01 o
2 3 6 0.02 -0.39 1.18 o
-3 4 6 13.87 10.87 2.23 o
-2 4 6 3.54 4.32 1.18 o
-1 4 6 7.11 7.60 1.96 o
0 4 6 0.82 0.52 1.05 o
1 4 6 48.98 55.93 5.37 o
-2 5 6 0.19 -1.31 1.31 o
-1 5 6 12.64 10.22 1.70 o
0 5 6 51.65 71.39 5.89 o
-4 0 7 91.97 93.13 11.66 o
-3 0 7 21.27 19.12 2.75 o
-2 0 7 1.59 -0.13 1.83 o
-1 0 7 32.14 30.13 6.29 o
-4 1 7 1.13 1.31 0.65 o
-3 1 7 29.15 33.01 4.32 o
-2 1 7 0.92 0.52 0.65 o
-1 1 7 3.79 4.58 1.70 o
-4 2 7 3.10 2.36 1.44 o
-3 2 7 12.78 17.81 2.62 o
-2 2 7 86.17 79.90 12.57 o
-1 2 7 7.41 6.68 2.23 o
0 2 7 14.92 11.92 2.10 o
-3 3 7 17.51 20.30 2.10 o
-2 3 7 0.41 1.44 1.18 o
-1 3 7 2.65 0.92 2.10 o
0 3 7 2.08 1.70 1.31 o
1 3 7 0.36 0.92 1.57 o
-2 4 7 1.20 1.70 1.31 o
-1 4 7 12.80 9.95 1.83 o
0 4 7 3.65 7.20 2.75 o
-3 0 8 8.42 6.42 1.44 o
-2 0 8 21.55 30.26 4.45 o
-3 1 8 9.93 6.55 2.23 o
-2 1 8 20.72 16.77 3.93 o
-1 1 8 1.07 0.52 1.05 o
-3 2 8 8.78 12.18 1.83 o
-2 2 8 2.39 2.36 0.92 o
-1 2 8 3.36 2.36 1.57 o
0 2 8 22.22 19.65 2.36 o