#------------------------------------------------------------------------------
#$Date: 2020-11-18 07:14:51 +0200 (Wed, 18 Nov 2020) $
#$Revision: 259162 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/06/2300672.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_2300672
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.0195
_cell_length_b                   7.0195
_cell_length_c                   7.0195
_exptl_crystal_F_000             152.00
_reflns_d_resolution_high        0.8052
_cod_data_source_file            kc5114Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' ST7035'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            40.79
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, z, x'
'z, x, y'
'y, -x, -z'
'z, -y, -x'
'x, -z, -y'
'-x, -y, z'
'-z, x, -y'
'-x, y, -z'
'-y, -z, x'
'-z, -x, y'
'-y, x, -z'
'-z, y, -x'
'-x, z, -y'
'-y, z, -x'
'z, y, x'
'x, z, y'
'y, x, z'
'y, -z, -x'
'-y, -x, z'
'-z, -y, x'
'-x, -z, y'
'x, -y, -z'
'z, -x, -y'
'x+1/2, y+1/2, z+1/2'
'y+1/2, z+1/2, x+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, -x+1/2, -z+1/2'
'z+1/2, -y+1/2, -x+1/2'
'x+1/2, -z+1/2, -y+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-z+1/2, x+1/2, -y+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
'x+1/2, z+1/2, y+1/2'
'y+1/2, x+1/2, z+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, -x+1/2, -y+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
0 0 2 358.12 308.46 1.94 o
-1 1 2 467.68 483.30 1.73 o
1 1 2 467.24 480.28 2.20 o
-2 2 2 1664.01 1700.91 10.65 o
0 2 2 223.16 213.66 0.91 o
2 2 2 1663.28 1686.95 12.73 o
0 1 3 7.58 9.10 0.04 o
-1 2 3 208.17 219.42 0.66 o
1 2 3 208.05 218.10 0.69 o
-2 3 3 133.31 149.10 0.62 o
0 3 3 115.08 114.13 0.55 o
2 3 3 133.23 147.11 0.77 o
0 0 4 0.07 0.08 0.03 o
-1 1 4 0.64 0.90 0.02 o
1 1 4 0.63 0.96 0.02 o
-2 2 4 14.02 14.60 0.08 o
0 2 4 33.12 33.17 0.12 o
2 2 4 14.02 14.73 0.11 o
-3 3 4 4.45 4.67 0.05 o
-1 3 4 107.87 103.89 0.36 o
1 3 4 107.92 103.66 0.39 o
3 3 4 4.44 4.63 0.08 o
-4 4 4 1.03 2.39 0.09 o
-2 4 4 20.33 20.52 0.13 o
0 4 4 475.95 462.72 2.55 o
2 4 4 20.32 20.70 0.16 o
4 4 4 1.01 2.25 0.13 o
0 1 5 0.94 1.07 0.02 o
-1 2 5 22.91 21.48 0.09 o
1 2 5 22.92 21.54 0.10 o
-2 3 5 21.28 20.17 0.09 o
0 3 5 79.42 82.25 0.33 o
2 3 5 21.31 20.18 0.11 o
-3 4 5 0.74 0.92 0.03 o
-1 4 5 70.54 69.98 0.31 o
1 4 5 70.54 70.21 0.32 o
3 4 5 0.74 0.94 0.04 o
-4 5 5 0.94 0.43 0.07 o
-2 5 5 3.61 3.44 0.07 o
0 5 5 51.34 47.65 0.34 o
2 5 5 3.61 3.32 0.08 o
4 5 5 0.95 0.52 0.07 o
0 0 6 0.00 0.01 0.03 o
-1 1 6 24.59 24.18 0.16 o
1 1 6 24.61 24.37 0.16 o
-2 2 6 102.20 97.35 0.55 o
0 2 6 8.78 8.24 0.06 o
2 2 6 102.35 97.69 0.60 o
-3 3 6 25.48 23.34 0.19 o
-1 3 6 20.84 18.59 0.10 o
1 3 6 20.88 18.58 0.11 o
3 3 6 25.51 23.56 0.21 o
-4 4 6 0.52 0.65 0.10 o
-2 4 6 6.67 6.54 0.07 o
0 4 6 3.38 3.09 0.05 o
2 4 6 6.67 6.55 0.07 o
4 4 6 0.52 0.57 0.07 o
-3 5 6 5.81 6.26 0.12 o
-1 5 6 5.76 6.75 0.07 o
1 5 6 5.75 6.67 0.07 o
3 5 6 5.81 6.58 0.13 o
-2 6 6 22.44 24.36 0.35 o
0 6 6 7.66 10.07 0.17 o
2 6 6 22.40 24.76 0.41 o
0 1 7 7.82 6.47 0.05 o
-1 2 7 16.43 18.15 0.10 o
1 2 7 16.46 18.07 0.11 o
-2 3 7 17.35 16.27 0.11 o
0 3 7 4.52 4.28 0.06 o
2 3 7 17.37 16.44 0.13 o
-3 4 7 1.01 1.43 0.10 o
-1 4 7 2.63 2.56 0.06 o
1 4 7 2.63 2.46 0.07 o
3 4 7 1.01 1.44 0.08 o
0 5 7 2.17 3.08 0.13 o
0 0 8 72.45 74.09 0.77 o
-1 1 8 19.47 18.95 0.20 o
1 1 8 19.47 18.72 0.19 o
-2 2 8 0.30 0.28 0.10 o
0 2 8 4.87 4.73 0.09 o
2 2 8 0.30 0.32 0.08 o
-1 3 8 0.00 0.02 0.05 o
1 3 8 0.00 -0.04 0.06 o