#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/33/2013356.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_2013356_Fobs
loop_
_publ_author_name
'Sarsfield, Mark J.'
'Sutton, Andrew D.'
'Livens, Francis R.'
'May, Iain'
'Taylor, Robin J.'
_publ_section_title
;
 Raman spectroscopy of silver pertechnetate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i45
_journal_page_last               i46
_journal_volume                  59
_journal_year                    2003
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.3026
_cell_length_b                   5.3026
_cell_length_c                   11.8099
_exptl_crystal_F_000             488.00
_reflns_d_resolution_high        0.7536
_[local]_cod_data_source_file    sk1620Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s1338a2m in I4(1)/a'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            299.04
_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
0 2 0 53490.46 48958.02 359.42 o
2 2 0 62788.61 60682.38 551.23 o
-2 4 0 44509.44 44743.05 430.79 o
0 4 0 39119.27 39609.12 301.99 o
2 4 0 38359.99 37597.05 364.37 o
4 4 0 15453.72 16184.01 191.33 o
-2 6 0 15883.83 16320.60 195.97 o
0 6 0 19016.89 18726.82 318.91 o
2 6 0 21732.53 20322.56 342.74 o
0 1 1 4.58 6.53 1.00 o
-1 2 1 398.02 394.98 6.72 o
1 2 1 3435.49 3939.04 30.02 o
-2 3 1 611.19 545.59 12.84 o
0 3 1 721.30 748.01 10.41 o
2 3 1 778.34 733.24 13.37 o
-3 4 1 3.38 24.48 5.20 o
-1 4 1 56.83 71.11 6.92 o
1 4 1 9.06 15.40 3.31 o
3 4 1 54.49 66.65 6.42 o
-4 5 1 58.76 71.12 7.44 o
-2 5 1 307.42 282.07 10.92 o
0 5 1 3.04 31.02 6.00 o
2 5 1 164.27 167.35 7.91 o
4 5 1 206.52 189.91 9.86 o
-3 6 1 90.84 155.65 11.01 o
-1 6 1 402.95 383.18 16.21 o
1 6 1 118.03 134.72 12.37 o
3 6 1 136.78 168.22 12.34 o
0 7 1 52.20 53.88 24.85 o
1 1 2 89423.03 77826.45 619.78 o
0 2 2 1103.78 1253.84 11.80 o
2 2 2 142.54 169.20 5.30 o
-1 3 2 57938.28 58097.00 356.74 o
1 3 2 40252.25 40611.11 215.82 o
3 3 2 37626.79 38668.49 264.62 o
-2 4 2 132.22 135.61 7.83 o
0 4 2 1547.13 1437.36 20.48 o
2 4 2 716.86 656.45 15.04 o
4 4 2 4.16 32.45 4.67 o
-3 5 2 22042.14 21719.46 169.06 o
-1 5 2 23740.72 24655.73 184.36 o
1 5 2 32713.63 32647.48 268.30 o
3 5 2 20748.34 20596.57 159.72 o
-2 6 2 1.21 53.15 6.54 o
0 6 2 198.30 235.81 19.15 o
2 6 2 76.86 117.77 12.74 o
0 1 3 51.74 53.12 1.99 o
-1 2 3 3529.73 4017.12 27.64 o
1 2 3 51.30 9.28 1.79 o
-2 3 3 73.96 84.85 5.68 o
0 3 3 422.83 420.03 7.59 o
2 3 3 450.78 441.52 10.68 o
-3 4 3 284.50 259.49 10.36 o
-1 4 3 165.94 171.18 8.49 o
1 4 3 8.61 14.63 3.66 o
3 4 3 346.58 295.18 10.66 o
-4 5 3 1.58 31.81 5.48 o
-2 5 3 115.67 152.30 8.19 o
0 5 3 304.01 287.80 12.40 o
2 5 3 27.30 49.46 5.80 o
4 5 3 20.86 53.06 6.54 o
-3 6 3 51.96 81.08 14.49 o
-1 6 3 17.20 89.18 10.05 o
1 6 3 196.34 193.86 20.82 o
3 6 3 262.64 282.97 19.40 o
0 0 4 58874.32 56885.86 625.96 o
1 1 4 3010.38 3405.96 23.55 o
0 2 4 72051.95 68474.77 369.80 o
2 2 4 48186.02 49722.64 273.95 o
-1 3 4 0.56 3.27 2.53 o
1 3 4 30.61 55.83 5.30 o
3 3 4 442.15 384.63 11.93 o
-2 4 4 26371.23 27653.73 199.48 o
0 4 4 35042.85 36030.45 219.32 o
2 4 4 28549.23 28873.12 203.98 o
4 4 4 25662.44 25073.15 202.33 o
-3 5 4 601.78 520.89 16.90 o
-1 5 4 77.17 109.51 7.44 o
1 5 4 8.40 32.55 5.29 o
3 5 4 112.44 141.24 8.45 o
-2 6 4 19719.86 19669.60 185.59 o
0 6 4 20731.71 20732.12 247.29 o
2 6 4 17067.44 16408.35 251.85 o
0 1 5 1540.05 1759.35 15.51 o
-1 2 5 74.66 86.95 3.67 o
1 2 5 182.66 178.58 4.47 o
-2 3 5 1019.19 969.40 15.55 o
0 3 5 217.50 219.11 5.81 o
2 3 5 287.49 252.94 8.46 o
-3 4 5 7.59 36.08 5.38 o
-1 4 5 494.85 444.40 12.16 o
1 4 5 157.79 151.21 7.90 o
3 4 5 131.57 150.42 10.14 o
-4 5 5 2.03 15.66 12.65 o
-2 5 5 33.04 70.41 6.79 o
0 5 5 8.08 44.49 7.03 o
2 5 5 280.92 255.88 12.02 o
4 5 5 101.51 148.96 14.19 o
-1 6 5 180.13 232.38 14.44 o
1 6 5 19.69 70.18 12.61 o
1 1 6 52381.80 52468.26 283.60 o
0 2 6 1.11 8.65 2.35 o
2 2 6 0.16 7.57 3.63 o
-1 3 6 28864.27 30072.08 204.05 o
1 3 6 52836.21 51281.29 328.71 o
3 3 6 25184.35 26673.52 205.79 o
-2 4 6 0.20 17.69 4.57 o
0 4 6 2.16 17.07 3.70 o
2 4 6 1.07 31.19 6.47 o
4 4 6 0.01 30.00 5.34 o
-3 5 6 18482.08 18639.11 175.43 o
-1 5 6 28479.38 28620.90 244.83 o
1 5 6 15077.08 16072.73 172.09 o
3 5 6 20679.82 20180.28 170.63 o
-2 6 6 0.00 72.74 15.37 o
0 6 6 0.35 55.57 17.94 o
2 6 6 0.14 119.78 26.82 o
0 1 7 911.89 923.35 12.39 o
-1 2 7 22.84 28.35 3.38 o
1 2 7 157.58 149.28 7.80 o
-2 3 7 806.86 726.92 15.84 o
0 3 7 160.55 137.81 7.37 o
2 3 7 164.76 152.87 7.20 o
-3 4 7 4.47 47.83 5.38 o
-1 4 7 349.75 328.15 12.10 o
1 4 7 117.51 136.27 7.41 o
3 4 7 105.06 147.94 8.94 o
-2 5 7 17.87 91.55 12.61 o
0 5 7 4.39 66.18 17.42 o
2 5 7 258.49 257.79 18.36 o
-1 6 7 179.28 253.38 28.62 o
1 6 7 25.88 171.80 29.44 o
0 0 8 32585.07 35416.30 547.05 o
1 1 8 1019.52 941.39 14.61 o
0 2 8 42989.24 43327.62 250.63 o
2 2 8 31382.99 32493.51 233.85 o
-1 3 8 0.26 23.14 4.22 o
1 3 8 14.39 27.01 4.37 o
3 3 8 254.11 246.42 10.16 o
-2 4 8 19392.26 20257.44 198.10 o
0 4 8 25203.24 24583.56 190.87 o
2 4 8 21120.05 22110.52 228.75 o
4 4 8 20695.34 20046.10 185.15 o
-3 5 8 426.21 408.77 34.16 o
-1 5 8 50.39 131.48 18.08 o
1 5 8 5.48 43.30 7.46 o
3 5 8 79.64 106.04 17.01 o
0 6 8 16712.71 16699.67 312.82 o
0 1 9 3.33 13.62 3.67 o
-1 2 9 1040.79 947.63 18.58 o
1 2 9 21.33 18.27 3.86 o
-2 3 9 46.60 63.02 6.04 o
0 3 9 117.45 151.16 6.82 o
2 3 9 220.06 203.47 8.81 o
-3 4 9 158.62 181.66 10.99 o
-1 4 9 83.93 116.77 8.95 o
1 4 9 3.70 38.49 5.03 o
3 4 9 177.44 167.11 10.75 o
-2 5 9 88.98 173.76 13.74 o
0 5 9 169.88 182.73 17.41 o
2 5 9 24.47 67.57 10.23 o
1 1 10 30772.73 31895.71 212.97 o
0 2 10 234.21 209.80 8.10 o
2 2 10 40.65 63.62 6.61 o
-1 3 10 26132.73 25955.42 210.90 o
1 3 10 20395.26 20722.03 174.53 o
3 3 10 20397.68 20817.08 182.28 o
-2 4 10 65.59 140.34 9.38 o
0 4 10 664.63 525.06 17.64 o
2 4 10 355.65 304.21 14.20 o
-1 5 10 14703.67 14236.88 512.11 o
1 5 10 19106.52 18197.94 239.27 o
0 1 11 1.75 28.41 4.66 o
-1 2 11 92.88 88.33 7.46 o
1 2 11 523.02 478.58 14.23 o
-2 3 11 177.17 185.78 9.92 o
0 3 11 123.38 146.47 7.48 o
2 3 11 227.64 218.29 10.48 o
-1 4 11 22.04 52.69 6.56 o
1 4 11 2.08 47.42 7.14 o
3 4 11 12.24 69.78 19.43 o
0 5 11 5.68 45.92 24.77 o
0 0 12 36000.51 36081.57 670.05 o
1 1 12 3.64 33.10 3.67 o
0 2 12 16985.85 17543.24 132.41 o
2 2 12 20462.86 20330.12 177.75 o
-1 3 12 0.00 31.70 5.05 o
1 3 12 0.07 30.49 6.32 o
3 3 12 1.39 35.10 10.41 o
-2 4 12 19340.75 17975.00 404.20 o
0 4 12 16289.19 16032.64 215.59 o
2 4 12 16939.38 16792.10 279.19 o
0 1 13 1.61 33.61 3.84 o
-1 2 13 39.19 74.02 6.11 o
1 2 13 383.35 365.05 13.24 o
-2 3 13 172.38 154.54 16.35 o
0 3 13 118.34 153.05 10.07 o
2 3 13 129.68 145.09 12.53 o
1 1 14 17733.00 17678.71 148.73 o
0 2 14 97.57 129.09 8.89 o
2 2 14 18.62 34.52 21.73 o
-1 3 14 16598.51 14525.20 337.61 o
1 3 14 12142.94 12912.52 326.87 o
0 1 15 8.40 26.42 6.69 o