#------------------------------------------------------------------------------
#$Date: 2018-02-15 09:31:26 +0200 (Thu, 15 Feb 2018) $
#$Revision: 206451 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021013.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_2021013
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.0340
_cell_length_b                   4.0340
_cell_length_c                   4.0340
_exptl_crystal_F_000             227.45
_reflns_d_resolution_high        0.5043
_cod_data_source_file            qp30031Bsup3.hkl
_cod_data_source_block           1B
_shelx_title                     '   in Pm3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            169.48
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x, -y, z'
'-x, y, -z'
'-y, x, z'
'y, x, -z'
'y, -x, z'
'-y, -x, -z'
'y, z, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'-z, y, x'
'-z, -y, -x'
'z, -y, x'
'z, y, -x'
'z, x, y'
'-z, x, -y'
'-z, -x, y'
'z, -x, -y'
'-x, -z, -y'
'-x, z, y'
'x, -z, y'
'x, z, -y'
'-x, -y, -z'
'-x, y, z'
'x, y, -z'
'x, -y, z'
'y, -x, -z'
'-y, -x, z'
'-y, x, -z'
'y, x, z'
'-y, -z, -x'
'y, z, -x'
'-y, z, x'
'y, -z, x'
'z, -y, -x'
'z, y, x'
'-z, y, -x'
'-z, -y, x'
'-z, -x, -y'
'z, -x, y'
'z, x, -y'
'-z, x, y'
'x, z, y'
'x, -z, -y'
'-x, z, -y'
'-x, -z, y'
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 1 174.01 228.88 9.80 o
0 1 1 165.96 191.72 7.22 o
1 1 1 28724.20 28819.79 415.09 o
0 0 2 25009.50 24873.38 612.92 o
0 1 2 134.58 123.91 4.72 o
1 1 2 116.96 107.96 5.21 o
0 2 2 15768.40 15945.34 392.68 o
1 2 2 106.61 102.78 5.30 o
2 2 2 10822.36 10606.21 204.66 o
0 0 3 86.14 82.93 8.17 o
0 1 3 103.06 95.95 4.77 o
1 1 3 11825.75 11446.45 111.72 o
0 2 3 69.07 67.14 4.79 o
1 2 3 74.15 67.55 3.71 o
2 2 3 55.58 50.26 4.81 o
0 3 3 65.11 64.42 6.40 o
1 3 3 6237.10 6085.35 66.50 o
2 3 3 48.13 45.31 4.64 o
3 3 3 3639.27 3411.57 102.41 o
0 0 4 7802.11 8532.65 165.13 o
0 1 4 67.37 62.96 4.61 o
1 1 4 43.96 41.34 4.90 o
0 2 4 5808.10 5949.57 93.61 o
1 2 4 54.24 52.18 3.52 o
2 2 4 4420.48 4226.82 54.93 o
0 3 4 36.97 34.81 4.26 o
1 3 4 29.72 26.77 3.32 o
2 3 4 30.47 27.32 3.28 o
3 3 4 20.62 27.41 4.39 o
0 4 4 2669.62 2728.81 81.54 o
1 4 4 29.91 26.25 4.61 o
2 4 4 2101.72 2045.62 29.06 o
3 4 4 17.71 13.95 4.21 o
4 4 4 1055.75 974.02 43.49 o
0 0 5 24.45 21.55 7.27 o
0 1 5 42.96 51.27 4.41 o
1 1 5 3640.89 3700.67 43.45 o
0 2 5 20.45 22.56 4.19 o
1 2 5 32.49 36.37 3.33 o
2 2 5 17.20 18.54 4.38 o
0 3 5 29.15 29.96 3.99 o
1 3 5 2230.37 2199.57 23.57 o
2 3 5 22.42 19.44 3.04 o
3 3 5 1400.99 1332.45 26.55 o
0 4 5 12.35 20.41 3.73 o
1 4 5 14.66 15.76 2.94 o
2 4 5 10.51 11.76 2.80 o
3 4 5 10.51 11.07 2.61 o
4 4 5 6.57 6.38 3.32 o
0 5 5 14.30 12.44 4.86 o
1 5 5 893.33 897.65 25.10 o
2 5 5 11.24 15.69 3.42 o
3 5 5 575.04 542.25 18.50 o
0 0 6 2103.59 2326.80 46.94 o
0 1 6 25.03 30.95 3.89 o
1 1 6 10.32 13.34 4.27 o
0 2 6 1665.46 1775.03 21.40 o
1 2 6 20.87 21.02 3.00 o
2 2 6 1324.22 1337.98 20.47 o
0 3 6 15.02 17.90 3.65 o
1 3 6 7.62 10.89 2.72 o
2 3 6 12.67 13.17 2.76 o
3 3 6 5.68 3.35 3.37 o
0 4 6 845.34 894.37 23.72 o
1 4 6 12.39 11.75 2.67 o
2 4 6 677.87 672.78 11.90 o
3 4 6 7.72 7.21 2.17 o
0 5 6 5.68 5.93 2.69 o
1 5 6 4.26 4.05 2.11 o
0 0 7 4.67 6.93 5.50 o
0 1 7 14.45 15.61 3.07 o
1 1 7 894.53 908.59 15.58 o
0 2 7 4.10 4.04 2.81 o
1 2 7 11.36 12.32 2.45 o
2 2 7 3.59 8.40 3.98 o
0 3 7 10.28 11.22 2.83 o
1 3 7 575.81 593.01 9.81 o
2 3 7 8.14 10.59 2.09 o
0 0 8 439.80 415.54 15.16 o