#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/07/2010746.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_2010746_Fobs
loop_
_publ_author_name
'Wagner, Matthias'
'Lerner, Hans-Wolfram'
'Bolte, Michael'
_publ_section_title
;
 Redetermination of [Ni(NH~3~)~6~]Cl~2~ at 173K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e77
_journal_volume                  56
_journal_year                    2000
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.0290
_cell_length_b                   10.0290
_cell_length_c                   10.0290
_exptl_crystal_F_000             488.00
_reflns_d_resolution_high        0.6824
_[local]_cod_data_source_file    qa0219Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' wa13 in Fm-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            275.64
_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, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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 20502.41 20627.29 244.32 o
0 0 2 2103.39 1910.81 18.19 o
0 2 2 24271.93 25162.47 285.81 o
2 2 2 17066.40 17233.41 146.59 o
1 1 3 6921.33 7147.93 34.96 o
1 3 3 2314.57 2295.36 12.01 o
3 3 3 630.66 585.54 7.52 o
0 0 4 75976.35 77792.95 1078.03 o
0 2 4 638.33 673.62 2.96 o
2 2 4 16171.14 15862.79 81.77 o
0 4 4 36316.42 35349.85 264.77 o
2 4 4 97.22 96.68 2.51 o
4 4 4 21565.36 20709.95 194.57 o
1 1 5 12597.21 12721.45 61.98 o
1 3 5 6542.57 6554.00 23.63 o
3 3 5 3322.92 3247.43 17.66 o
1 5 5 8491.23 8430.06 46.15 o
3 5 5 5163.54 5098.19 25.46 o
5 5 5 6183.15 6286.81 41.19 o
0 0 6 814.48 859.94 7.78 o
0 2 6 15453.66 15289.22 81.01 o
2 2 6 891.30 931.52 5.08 o
0 4 6 484.53 495.62 3.03 o
2 4 6 10367.78 10246.88 39.13 o
4 4 6 203.54 210.41 2.19 o
0 6 6 10914.31 10930.48 87.10 o
2 6 6 100.45 97.69 1.91 o
4 6 6 7490.90 7501.80 31.47 o
6 6 6 12.96 10.86 1.16 o
1 1 7 2252.30 2304.73 12.63 o
1 3 7 1111.00 1156.52 4.82 o
3 3 7 468.12 487.28 3.54 o
1 5 7 2307.24 2383.37 8.83 o
3 5 7 1330.36 1351.34 5.56 o
5 5 7 2081.63 2190.78 12.13 o
1 7 7 549.95 587.05 4.07 o
3 7 7 256.23 268.24 1.99 o
5 7 7 629.67 642.33 4.31 o
7 7 7 137.28 151.30 5.82 o
0 0 8 14126.64 14174.71 166.53 o
0 2 8 7.19 12.66 0.65 o
2 2 8 5514.98 5536.21 38.90 o
0 4 8 9842.60 9661.65 68.38 o
2 4 8 35.69 39.12 0.55 o
4 4 8 7171.88 7055.20 40.17 o
0 6 8 32.44 36.21 1.11 o
2 6 8 4012.85 4081.84 16.94 o
4 6 8 7.38 12.81 0.78 o
6 6 8 3057.08 3118.45 17.72 o
0 8 8 3993.18 4011.52 30.28 o
2 8 8 92.76 95.21 1.35 o
4 8 8 3055.74 3100.83 17.13 o
6 8 8 13.15 14.58 1.32 o
8 8 8 1425.70 1520.83 21.56 o
1 1 9 3483.58 3455.19 26.01 o
1 3 9 2225.07 2222.17 11.28 o
3 3 9 1377.83 1371.33 8.41 o
1 5 9 2800.83 2812.65 14.20 o
3 5 9 1910.16 1958.25 8.44 o
5 5 9 2302.86 2352.53 13.50 o
1 7 9 1020.63 1039.94 4.90 o
3 7 9 657.26 670.11 2.54 o
5 7 9 939.83 994.84 6.05 o
7 7 9 348.44 361.00 4.17 o
1 9 9 1218.65 1211.61 11.06 o
3 9 9 879.18 905.72 9.96 o
5 9 9 1048.42 1059.11 13.69 o
0 0 10 480.19 445.18 8.38 o
0 2 10 6676.21 6406.41 52.97 o
2 2 10 21.79 30.16 0.82 o
0 4 10 289.07 276.62 3.12 o
2 4 10 4915.08 4839.81 25.27 o
4 4 10 164.44 163.45 1.74 o
0 6 10 4823.34 4773.11 33.47 o
2 6 10 5.16 14.53 1.37 o
4 6 10 3593.21 3640.05 19.35 o
6 6 10 15.64 23.29 1.53 o
0 8 10 59.46 61.32 2.06 o
2 8 10 2184.25 2237.43 18.85 o
4 8 10 32.48 35.38 1.18 o
6 8 10 1650.63 1665.16 15.17 o
0 10 10 2344.79 2228.30 30.58 o
2 10 10 24.15 29.28 2.90 o
4 10 10 1810.95 1824.62 51.30 o
1 1 11 975.24 898.40 11.85 o
1 3 11 612.82 573.42 4.08 o
3 3 11 363.72 346.98 3.44 o
1 5 11 926.56 898.14 7.29 o
3 5 11 621.31 603.83 4.58 o
5 5 11 842.02 845.72 6.95 o
1 7 11 326.37 324.59 2.98 o
3 7 11 200.22 208.77 3.23 o
5 7 11 337.65 327.10 3.63 o
1 9 11 476.94 468.98 6.02 o
3 9 11 339.72 335.84 15.31 o
0 0 12 3418.78 3371.80 79.53 o
0 2 12 36.11 43.93 1.31 o
2 2 12 1500.10 1455.31 17.70 o
0 4 12 2588.77 2556.29 28.35 o
2 4 12 45.17 51.63 1.79 o
4 4 12 1987.14 1946.76 22.35 o
0 6 12 5.30 10.76 1.39 o
2 6 12 1211.74 1211.04 11.80 o
4 6 12 7.17 8.31 1.14 o
0 8 12 1221.74 1180.40 20.47 o
2 8 12 40.22 46.40 3.87 o
1 1 13 686.42 680.49 6.97 o
1 3 13 472.02 463.42 5.32 o
3 3 13 316.44 305.99 7.37 o
1 5 13 624.29 618.29 7.53 o
3 5 13 450.20 442.34 5.48 o
0 0 14 168.48 164.94 5.87 o
0 2 14 2022.56 1975.20 26.92 o
2 2 14 5.21 2.05 1.85 o
0 4 14 115.47 109.26 6.58 o
2 4 14 1576.77 1609.92 45.62 o