#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013664.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_2013664_Fobs
loop_
_publ_author_name
'Olmstead, Marilyn M.'
'Sahbari, Javad J.'
_publ_section_title
;
 Acetamidoxime
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o719
_journal_page_last               o720
_journal_volume                  59
_journal_year                    2003
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.0422
_cell_length_b                   8.0160
_cell_length_c                   9.2840
_exptl_crystal_F_000             160.00
_reflns_d_resolution_high        0.8394
_[local]_cod_data_source_file    na1623Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' mn880 in P2(1)2(1)2(1); Javad's oxime'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            47.30
_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'
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 28.45 26.39 0.33 o
4 0 0 37.64 40.46 0.97 o
6 0 0 25.94 25.11 0.57 o
1 1 0 323.38 305.71 1.81 o
2 1 0 51.09 48.68 0.38 o
3 1 0 429.12 461.23 2.70 o
4 1 0 2.08 1.23 0.22 o
5 1 0 2.21 2.06 0.24 o
0 2 0 561.19 523.03 3.55 o
1 2 0 286.01 269.77 2.01 o
2 2 0 276.52 309.33 1.25 o
3 2 0 42.61 44.13 0.86 o
4 2 0 25.34 26.61 0.81 o
5 2 0 67.94 70.06 1.29 o
1 3 0 260.79 275.81 0.98 o
2 3 0 64.28 63.70 0.52 o
3 3 0 0.26 2.31 0.22 o
4 3 0 140.63 141.42 1.89 o
5 3 0 85.08 81.53 1.32 o
0 4 0 218.90 225.97 1.61 o
1 4 0 13.37 16.46 0.32 o
2 4 0 135.11 130.95 1.04 o
3 4 0 101.55 108.69 1.55 o
4 4 0 110.67 115.08 1.71 o
5 4 0 3.87 4.01 0.28 o
1 5 0 71.71 72.12 0.78 o
2 5 0 23.62 23.76 0.50 o
3 5 0 129.56 130.98 1.81 o
4 5 0 44.65 40.78 0.99 o
5 5 0 6.04 5.13 0.27 o
0 6 0 7.63 6.95 0.39 o
1 6 0 153.57 166.92 1.36 o
2 6 0 10.48 13.53 0.56 o
3 6 0 14.93 15.11 0.63 o
4 6 0 24.57 24.75 0.70 o
1 7 0 0.01 0.21 0.10 o
2 7 0 177.63 181.09 1.52 o
3 7 0 6.64 7.10 0.41 o
4 7 0 44.95 47.19 0.80 o
0 8 0 1.58 1.43 0.21 o
1 8 0 7.94 7.73 0.31 o
2 8 0 19.90 19.41 0.45 o
3 8 0 10.27 10.08 0.39 o
1 9 0 4.70 4.52 0.20 o
2 9 0 21.91 20.16 0.36 o
1 0 1 827.56 715.94 9.69 o
2 0 1 0.02 0.89 0.08 o
3 0 1 150.76 159.07 1.56 o
4 0 1 179.72 188.06 2.10 o
5 0 1 21.39 20.97 0.72 o
0 1 1 287.50 279.94 3.36 o
1 1 1 996.89 917.52 5.57 o
2 1 1 164.58 152.02 2.28 o
3 1 1 19.87 19.86 0.56 o
4 1 1 148.27 147.87 1.87 o
5 1 1 27.32 26.56 0.81 o
0 2 1 29.73 25.06 0.20 o
1 2 1 2237.01 2374.20 8.52 o
2 2 1 258.42 244.97 1.38 o
3 2 1 6.59 6.52 0.35 o
4 2 1 3.87 3.90 0.33 o
5 2 1 37.84 36.59 0.92 o
0 3 1 107.04 97.55 0.50 o
1 3 1 152.24 149.27 0.51 o
2 3 1 181.11 171.05 0.80 o
3 3 1 56.94 55.29 1.04 o
4 3 1 69.13 66.33 1.29 o
5 3 1 35.75 33.15 0.84 o
0 4 1 799.26 874.21 7.59 o
1 4 1 0.07 1.13 0.10 o
2 4 1 33.75 31.76 0.42 o
3 4 1 27.16 25.93 0.77 o
4 4 1 10.78 11.86 0.55 o
5 4 1 13.87 14.27 0.51 o
0 5 1 184.77 193.44 1.33 o
1 5 1 115.34 110.83 0.70 o
2 5 1 128.96 130.51 0.96 o
3 5 1 300.35 315.46 2.84 o
4 5 1 8.03 7.31 0.43 o
5 5 1 0.04 0.11 0.10 o
0 6 1 2.96 4.14 0.22 o
1 6 1 42.00 39.60 0.47 o
2 6 1 44.57 45.13 0.61 o
3 6 1 83.54 84.34 1.46 o
4 6 1 0.63 0.98 0.17 o
0 7 1 1.09 0.68 0.12 o
1 7 1 28.80 28.59 0.43 o
2 7 1 72.07 73.96 0.79 o
3 7 1 6.48 7.60 0.42 o
4 7 1 14.00 14.72 0.44 o
0 8 1 1.66 1.37 0.14 o
1 8 1 35.72 35.63 0.53 o
2 8 1 52.37 50.41 0.59 o
3 8 1 7.40 7.50 0.33 o
0 9 1 1.96 1.56 0.13 o
1 9 1 53.75 49.45 0.51 o
0 0 2 279.92 264.53 2.26 o
1 0 2 747.85 699.11 4.03 o
2 0 2 178.86 175.88 1.33 o
3 0 2 71.54 76.74 1.12 o
4 0 2 0.51 0.28 0.14 o
5 0 2 14.80 15.95 0.62 o
0 1 2 2081.98 2171.49 13.35 o
1 1 2 398.93 365.89 2.31 o
2 1 2 422.83 445.93 3.45 o
3 1 2 91.63 88.74 1.22 o
4 1 2 9.53 9.02 0.47 o
5 1 2 47.38 44.51 1.02 o
0 2 2 0.57 0.31 0.04 o
1 2 2 609.95 632.01 3.50 o
2 2 2 33.92 39.50 0.44 o
3 2 2 32.13 32.16 0.77 o
4 2 2 15.41 16.56 0.65 o
5 2 2 102.03 102.41 1.51 o
0 3 2 177.48 179.57 1.47 o
1 3 2 18.29 13.25 0.14 o
2 3 2 788.53 855.89 15.20 o
3 3 2 67.98 65.38 1.16 o
4 3 2 73.70 72.42 1.36 o
5 3 2 4.18 3.75 0.29 o
0 4 2 100.87 104.31 0.89 o
1 4 2 73.73 70.64 0.62 o
2 4 2 157.39 159.89 0.98 o
3 4 2 6.60 5.59 0.38 o
4 4 2 74.70 73.65 1.36 o
5 4 2 68.79 64.95 1.05 o
0 5 2 83.50 83.22 0.85 o
1 5 2 12.94 16.09 0.27 o
2 5 2 7.22 8.69 0.31 o
3 5 2 32.29 33.20 0.92 o
4 5 2 28.69 28.48 0.81 o
5 5 2 17.88 18.26 0.48 o
0 6 2 6.05 6.19 0.27 o
1 6 2 53.34 53.15 0.56 o
2 6 2 128.70 123.30 1.02 o
3 6 2 3.16 4.26 0.34 o
4 6 2 10.41 10.06 0.45 o
0 7 2 3.53 3.22 0.21 o
1 7 2 103.16 110.08 0.84 o
2 7 2 68.27 68.09 0.75 o
3 7 2 28.61 28.54 0.77 o
0 8 2 105.73 108.19 1.13 o
1 8 2 21.09 22.18 0.76 o
2 8 2 11.42 9.65 0.25 o
3 8 2 11.18 10.22 0.37 o
0 9 2 12.73 12.14 0.32 o
1 9 2 3.33 3.28 0.13 o
1 0 3 1.54 1.03 0.05 o
2 0 3 137.71 137.08 1.06 o
3 0 3 27.56 30.78 0.75 o
4 0 3 27.76 32.66 0.90 o
5 0 3 23.03 23.86 0.73 o
0 1 3 303.09 276.49 2.15 o
1 1 3 616.91 606.40 3.05 o
2 1 3 182.24 176.63 2.57 o
3 1 3 233.05 244.63 2.15 o
4 1 3 7.10 7.39 0.44 o
5 1 3 12.87 11.63 0.52 o
0 2 3 703.63 715.81 6.99 o
1 2 3 120.40 127.57 0.64 o
2 2 3 87.39 80.20 0.89 o
3 2 3 15.85 14.28 0.54 o
4 2 3 111.10 104.30 1.63 o
5 2 3 48.07 42.22 0.94 o
0 3 3 77.26 79.05 0.56 o
1 3 3 423.60 477.75 2.91 o
2 3 3 26.67 23.50 0.28 o
3 3 3 143.15 135.44 1.73 o
4 3 3 40.71 41.32 1.03 o
5 3 3 16.62 17.92 0.58 o
0 4 3 0.14 0.17 0.07 o
1 4 3 299.97 311.04 1.61 o
2 4 3 50.07 46.42 0.55 o
3 4 3 88.88 86.78 1.46 o
4 4 3 26.42 29.48 0.86 o
5 4 3 14.59 14.07 0.46 o
0 5 3 17.72 16.72 0.40 o
1 5 3 7.93 7.70 0.20 o
2 5 3 4.74 5.57 0.22 o
3 5 3 11.53 14.84 0.63 o
4 5 3 20.00 20.09 0.67 o
0 6 3 0.94 0.62 0.12 o
1 6 3 122.75 123.05 0.87 o
2 6 3 45.54 49.11 0.65 o
3 6 3 64.89 62.86 1.22 o
4 6 3 33.76 31.91 0.72 o
0 7 3 34.72 36.78 0.68 o
1 7 3 9.20 8.95 0.25 o
2 7 3 52.36 53.96 0.66 o
3 7 3 4.56 5.01 0.33 o
0 8 3 15.56 14.96 0.41 o
1 8 3 137.56 133.85 0.97 o
2 8 3 24.85 25.73 0.39 o
0 9 3 39.36 37.00 0.52 o
1 9 3 19.97 17.48 0.28 o
0 0 4 8.44 8.83 0.29 o
1 0 4 20.00 21.03 0.33 o
2 0 4 0.84 1.34 0.11 o
3 0 4 40.72 42.06 0.93 o
4 0 4 37.63 38.59 1.00 o
5 0 4 3.53 3.95 0.30 o
0 1 4 299.86 308.24 1.54 o
1 1 4 55.20 55.89 0.40 o
2 1 4 146.90 141.66 0.93 o
3 1 4 110.88 112.56 1.54 o
4 1 4 93.95 94.36 1.55 o
5 1 4 9.55 8.81 0.43 o
0 2 4 160.93 162.13 1.48 o
1 2 4 10.70 10.92 0.19 o
2 2 4 398.57 417.67 2.11 o
3 2 4 24.05 24.04 0.74 o
4 2 4 60.22 61.41 1.25 o
5 2 4 4.10 3.15 0.25 o
0 3 4 0.38 0.98 0.10 o
1 3 4 202.72 193.04 0.97 o
2 3 4 19.95 19.48 0.35 o
3 3 4 16.50 18.18 0.67 o
4 3 4 29.62 27.46 0.83 o
5 3 4 53.52 55.32 0.94 o
0 4 4 272.08 279.13 2.22 o
1 4 4 95.82 96.64 0.95 o
2 4 4 20.13 22.43 0.50 o
3 4 4 128.92 128.69 1.80 o
4 4 4 5.64 6.72 0.40 o
5 4 4 14.96 14.91 0.43 o
0 5 4 77.88 75.42 1.28 o
1 5 4 85.61 88.48 0.99 o
2 5 4 118.05 117.73 1.21 o
3 5 4 59.47 60.42 1.23 o
4 5 4 17.33 15.40 0.55 o
0 6 4 432.29 456.58 3.42 o
1 6 4 1.93 2.63 0.20 o
2 6 4 23.16 22.80 0.54 o
3 6 4 1.50 2.03 0.25 o
4 6 4 0.56 0.72 0.13 o
0 7 4 18.17 19.04 0.70 o
1 7 4 9.55 9.63 0.35 o
2 7 4 11.42 10.25 0.34 o
3 7 4 35.22 31.48 0.72 o
0 8 4 0.61 0.84 0.16 o
1 8 4 39.74 40.62 0.62 o
2 8 4 73.43 70.69 0.73 o
1 0 5 573.10 647.37 7.68 o
2 0 5 19.33 22.78 0.57 o
3 0 5 367.00 389.14 3.05 o
4 0 5 0.05 0.56 0.18 o
5 0 5 0.20 0.23 0.10 o
0 1 5 67.06 65.96 0.65 o
1 1 5 18.28 19.81 0.48 o
2 1 5 256.04 236.38 1.39 o
3 1 5 102.11 103.04 1.56 o
4 1 5 6.09 6.76 0.42 o
5 1 5 9.34 8.72 0.39 o
0 2 5 206.07 208.45 1.45 o
1 2 5 0.31 1.00 0.07 o
2 2 5 40.80 40.21 0.51 o
3 2 5 16.99 15.50 0.62 o
4 2 5 9.44 10.60 0.53 o
5 2 5 16.99 18.27 0.53 o
0 3 5 0.82 1.74 0.14 o
1 3 5 164.49 177.00 1.02 o
2 3 5 100.32 105.04 0.88 o
3 3 5 20.49 20.30 0.72 o
4 3 5 20.89 18.94 0.67 o
5 3 5 34.29 32.64 0.65 o
0 4 5 9.91 9.52 0.45 o
1 4 5 120.45 124.94 1.16 o
2 4 5 29.23 29.44 0.60 o
3 4 5 47.12 48.18 1.11 o
4 4 5 13.10 14.36 0.55 o
0 5 5 2.06 0.93 0.18 o
1 5 5 58.69 58.74 0.85 o
2 5 5 6.84 5.84 0.28 o
3 5 5 31.52 28.88 0.83 o
4 5 5 68.80 68.45 1.05 o
0 6 5 87.52 88.92 1.51 o
1 6 5 31.10 31.83 0.63 o
2 6 5 0.76 1.47 0.16 o
3 6 5 1.18 1.59 0.21 o
0 7 5 7.54 7.63 0.43 o
1 7 5 160.51 162.20 1.35 o
2 7 5 10.73 10.07 0.32 o
3 7 5 4.46 3.93 0.24 o
0 8 5 3.70 3.81 0.27 o
1 8 5 9.35 9.98 0.28 o
0 0 6 75.02 80.48 1.11 o
1 0 6 62.45 60.79 0.74 o
2 0 6 154.25 156.08 1.30 o
3 0 6 102.20 100.72 1.60 o
4 0 6 0.07 -0.13 0.13 o
5 0 6 4.12 4.55 0.25 o
0 1 6 28.84 26.00 0.48 o
1 1 6 60.08 60.27 0.53 o
2 1 6 26.63 25.03 0.43 o
3 1 6 70.39 71.88 1.35 o
4 1 6 50.58 50.96 1.08 o
5 1 6 6.95 6.46 0.29 o
0 2 6 177.73 173.01 1.28 o
1 2 6 36.40 35.92 0.42 o
2 2 6 170.44 174.33 1.16 o
3 2 6 24.55 25.38 0.81 o
4 2 6 63.50 64.35 1.19 o
0 3 6 6.57 6.36 0.27 o
1 3 6 18.64 17.81 0.32 o
2 3 6 84.28 76.18 0.79 o
3 3 6 6.30 6.75 0.42 o
4 3 6 5.38 5.38 0.34 o
0 4 6 13.22 11.83 0.54 o
1 4 6 59.39 57.39 0.84 o
2 4 6 22.38 22.83 0.54 o
3 4 6 56.86 59.69 1.19 o
4 4 6 14.39 12.46 0.46 o
0 5 6 510.28 566.37 3.86 o
1 5 6 51.12 53.47 0.83 o
2 5 6 33.10 33.78 0.65 o
3 5 6 29.12 25.93 0.73 o
0 6 6 9.13 9.74 0.50 o
1 6 6 25.74 27.16 0.57 o
2 6 6 10.08 9.35 0.32 o
3 6 6 34.81 33.26 0.71 o
0 7 6 16.76 16.19 0.57 o
1 7 6 8.47 7.95 0.28 o
2 7 6 15.87 17.34 0.36 o
0 8 6 2.78 3.10 0.21 o
1 0 7 20.38 20.27 0.48 o
2 0 7 178.67 173.39 1.65 o
3 0 7 171.07 176.98 2.12 o
4 0 7 16.34 18.34 0.60 o
0 1 7 66.20 64.57 0.84 o
1 1 7 79.46 75.94 0.66 o
2 1 7 20.29 20.17 0.42 o
3 1 7 18.11 17.74 0.68 o
4 1 7 7.05 7.92 0.39 o
0 2 7 50.33 46.65 0.73 o
1 2 7 116.38 118.18 0.84 o
2 2 7 52.24 54.74 0.68 o
3 2 7 25.04 25.67 0.80 o
4 2 7 53.13 56.93 1.00 o
0 3 7 3.00 3.53 0.22 o
1 3 7 146.98 152.17 1.04 o
2 3 7 40.86 39.18 0.58 o
3 3 7 61.95 65.93 1.23 o
4 3 7 5.20 5.12 0.29 o
0 4 7 53.68 55.65 1.19 o
1 4 7 104.37 105.88 1.16 o
2 4 7 44.52 44.37 0.74 o
3 4 7 5.87 5.61 0.35 o
0 5 7 0.37 0.60 0.18 o
1 5 7 1.39 1.83 0.17 o
2 5 7 5.65 5.83 0.27 o
3 5 7 13.74 14.57 0.49 o
0 6 7 0.47 0.39 0.13 o
1 6 7 23.33 23.30 0.49 o
2 6 7 4.18 3.42 0.18 o
0 7 7 37.82 37.17 0.75 o
1 7 7 41.35 42.70 0.55 o
0 0 8 113.72 116.38 1.70 o
1 0 8 1.68 3.62 0.24 o
2 0 8 4.92 4.34 0.25 o
3 0 8 0.32 0.49 0.16 o
4 0 8 3.29 3.58 0.23 o
0 1 8 5.96 5.28 0.27 o
1 1 8 10.67 10.85 0.29 o
2 1 8 152.88 155.78 1.15 o
3 1 8 15.42 15.65 0.59 o
4 1 8 15.55 15.48 0.46 o
0 2 8 3.06 2.93 0.21 o
1 2 8 98.63 99.27 0.84 o
2 2 8 82.82 83.90 0.83 o
3 2 8 28.20 30.52 0.80 o
0 3 8 158.43 155.05 1.41 o
1 3 8 37.83 36.80 0.48 o
2 3 8 24.80 27.79 0.48 o
3 3 8 12.33 11.97 0.47 o
0 4 8 21.91 21.61 0.73 o
1 4 8 9.15 8.24 0.32 o
2 4 8 64.38 62.39 0.81 o
3 4 8 28.12 29.58 0.66 o
0 5 8 22.29 23.36 0.71 o
1 5 8 27.70 27.74 0.53 o
2 5 8 1.33 1.10 0.12 o
0 6 8 13.13 12.70 0.46 o
1 6 8 27.89 25.28 0.44 o
1 0 9 8.67 8.59 0.33 o
2 0 9 0.00 0.39 0.10 o
3 0 9 0.49 0.49 0.10 o
0 1 9 19.97 18.55 0.49 o
1 1 9 89.98 85.90 0.72 o
2 1 9 3.32 3.78 0.18 o
3 1 9 36.46 38.13 0.78 o
0 2 9 2.14 1.42 0.15 o
1 2 9 40.73 38.41 0.48 o
2 2 9 4.47 4.59 0.19 o
3 2 9 45.71 44.26 0.80 o
0 3 9 55.01 54.68 0.79 o
1 3 9 41.23 41.06 0.47 o
2 3 9 21.90 21.47 0.36 o
0 4 9 97.37 96.61 1.38 o
1 4 9 19.04 19.86 0.43 o
2 4 9 19.96 18.99 0.38 o
0 5 9 3.52 2.63 0.22 o
1 5 9 29.98 28.81 0.45 o
0 0 10 87.07 87.77 1.34 o
1 0 10 10.97 10.63 0.33 o
2 0 10 30.90 29.98 0.48 o
0 1 10 98.95 94.79 0.98 o
1 1 10 23.70 22.37 0.33 o
2 1 10 0.63 1.09 0.09 o
0 2 10 13.45 12.59 0.35 o
1 2 10 2.69 3.00 0.12 o
2 2 10 3.42 4.27 0.15 o
0 3 10 6.85 7.03 0.25 o
1 3 10 26.95 25.25 0.37 o
0 4 10 76.04 79.20 1.01 o
0 1 11 22.38 21.46 0.37 o