#------------------------------------------------------------------------------
#$Date: 2018-02-15 09:31:26 +0200 (Thu, 15 Feb 2018) $
#$Revision: 206451 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021016.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_2021016
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.0538
_cell_length_b                   4.0538
_cell_length_c                   4.0538
_exptl_crystal_F_000             244.92
_reflns_d_resolution_high        0.3975
_cod_data_source_file            qp30033Asup6.hkl
_cod_data_source_block           3A
_shelx_title                     '   11AP in Pm3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            188.41
_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 1 189.05 179.11 21.09 o
0 1 1 177.04 166.48 17.04 o
1 1 1 35499.40 36180.68 2052.70 o
0 0 2 31504.36 30784.26 680.40 o
0 1 2 142.47 146.12 11.24 o
1 1 2 130.53 139.56 13.34 o
0 2 2 21337.23 21775.22 372.73 o
1 2 2 119.37 129.37 13.14 o
2 2 2 15643.85 15617.92 412.66 o
0 0 3 108.67 116.39 13.69 o
0 1 3 116.32 126.08 11.96 o
1 1 3 16820.10 17544.63 600.26 o
0 2 3 95.12 88.18 9.38 o
1 2 3 97.33 92.25 8.65 o
2 2 3 84.20 85.62 11.63 o
0 3 3 89.47 81.50 13.94 o
1 3 3 10047.79 9727.97 148.50 o
2 3 3 76.08 75.61 11.13 o
3 3 3 6600.11 6456.73 384.17 o
0 0 4 12006.28 11924.33 287.59 o
0 1 4 91.41 87.71 8.61 o
1 1 4 75.91 81.11 10.94 o
0 2 4 9497.53 9446.44 272.92 o
1 2 4 80.76 82.42 7.73 o
2 2 4 7671.19 8206.21 133.75 o
0 3 4 66.17 65.75 8.29 o
1 3 4 59.98 58.20 8.24 o
2 3 4 58.45 68.47 7.43 o
3 3 4 46.85 44.14 10.34 o
0 4 4 5205.53 4804.31 100.22 o
1 4 4 55.29 46.91 10.79 o
2 4 4 4342.21 4257.35 130.53 o
3 4 4 39.93 40.57 10.01 o
4 4 4 2593.26 2524.21 90.11 o
0 0 5 56.43 63.26 11.93 o
0 1 5 69.77 59.31 8.09 o
1 1 5 6600.61 6928.18 184.78 o
0 2 5 50.13 51.32 7.53 o
1 2 5 59.30 60.61 7.16 o
2 2 5 44.39 39.43 9.97 o
0 3 5 54.01 47.07 8.16 o
1 3 5 4541.12 4582.24 84.57 o
2 3 5 45.88 55.35 7.04 o
3 3 5 3201.43 3321.12 99.69 o
0 4 5 34.65 29.07 7.76 o
1 4 5 36.42 31.03 7.05 o
2 4 5 30.60 38.08 6.74 o
3 4 5 28.34 27.28 6.75 o
4 4 5 21.23 10.14 9.03 o
0 5 5 32.28 41.22 13.88 o
1 5 5 2290.59 2153.30 58.14 o
2 5 5 27.60 37.72 9.43 o
3 5 5 1655.92 1570.48 39.12 o
4 5 5 17.53 25.24 8.59 o
5 5 5 886.62 850.38 99.25 o
0 0 6 4342.86 4309.25 121.71 o
0 1 6 48.65 38.71 7.83 o
1 1 6 34.21 38.30 11.20 o
0 2 6 3642.66 3676.99 64.47 o
1 2 6 42.74 59.18 7.53 o
2 2 6 3068.41 3222.66 115.55 o
0 3 6 35.20 34.02 7.72 o
1 3 6 26.81 24.94 6.63 o
2 3 6 31.02 32.53 6.77 o
3 3 6 21.08 16.62 10.66 o
0 4 6 2198.55 2031.12 37.09 o
1 4 6 29.16 21.86 6.76 o
2 4 6 1868.28 1871.62 44.50 o
3 4 6 21.45 19.18 6.50 o
4 4 6 1161.13 1156.18 40.70 o
0 5 6 18.88 19.76 7.36 o
1 5 6 16.70 2.48 6.45 o
2 5 6 16.81 16.88 6.47 o
3 5 6 13.32 7.43 6.18 o
4 5 6 12.01 20.40 5.74 o
5 5 6 8.69 -5.22 8.17 o
0 6 6 994.77 972.22 52.19 o
1 6 6 16.03 13.63 9.06 o
2 6 6 853.59 835.56 24.81 o
3 6 6 12.11 -2.43 8.48 o
4 6 6 544.63 516.24 22.60 o
5 6 6 7.10 7.15 9.59 o
0 0 7 21.61 8.17 12.47 o
0 1 7 32.35 35.04 7.77 o
1 1 7 2291.11 2448.48 53.85 o
0 2 7 19.22 19.64 7.16 o
1 2 7 27.65 22.50 6.40 o
2 2 7 17.12 11.22 8.94 o
0 3 7 25.20 17.92 7.27 o
1 3 7 1656.29 1738.42 29.42 o
2 3 7 21.66 23.16 6.37 o
3 3 7 1207.46 1239.42 53.30 o
0 4 7 13.67 13.20 6.84 o
1 4 7 17.56 20.69 6.24 o
2 4 7 12.25 18.24 6.14 o
3 4 7 13.98 22.00 6.16 o
4 4 7 8.91 -1.78 8.24 o
0 5 7 15.69 5.10 7.23 o
1 5 7 886.82 888.21 24.75 o
2 5 7 13.63 32.04 6.05 o
3 5 7 655.68 653.53 20.93 o
4 5 7 9.06 4.48 5.66 o
5 5 7 365.15 362.55 19.37 o
0 6 7 8.05 1.82 6.63 o
1 6 7 8.70 10.68 5.72 o
2 6 7 7.28 13.49 5.57 o
3 6 7 7.09 6.47 5.24 o
4 6 7 5.42 16.41 4.97 o
0 7 7 8.17 14.80 8.70 o
1 7 7 365.24 371.66 15.66 o
2 7 7 7.19 0.09 7.54 o
0 0 8 1358.59 1355.13 46.97 o
0 1 8 20.29 29.97 7.46 o
1 1 8 11.56 14.55 8.72 o
0 2 8 1161.66 1222.12 26.78 o
1 2 8 18.04 23.51 6.20 o
2 2 8 995.07 1053.94 36.92 o
0 3 8 15.17 10.51 7.10 o
1 3 8 9.37 13.83 5.87 o
2 3 8 13.56 7.54 5.98 o
3 3 8 7.64 5.65 8.02 o
0 4 8 733.92 698.62 18.70 o
1 4 8 12.82 5.56 6.09 o
2 4 8 631.83 623.43 14.82 o
3 4 8 9.78 10.27 5.68 o
4 4 8 406.87 411.77 22.44 o
0 5 8 8.75 14.76 6.34 o
1 5 8 6.28 5.83 5.68 o
2 5 8 7.89 7.40 5.55 o
3 5 8 5.18 5.27 5.38 o
0 6 8 352.43 350.18 16.03 o
1 6 8 7.52 -2.44 5.41 o
2 6 8 305.65 292.64 12.20 o
0 0 9 6.70 18.55 11.87 o
0 1 9 12.60 10.56 7.45 o
1 1 9 656.13 699.64 31.89 o
0 2 9 6.09 8.53 7.01 o
1 2 9 10.99 20.38 5.98 o
2 2 9 5.54 -2.38 7.92 o
0 3 9 10.13 16.89 6.53 o
1 3 9 488.18 507.38 13.27 o
2 3 9 8.88 5.14 5.58 o
3 3 9 365.38 383.27 16.08 o
0 4 9 4.60 13.59 5.90 o
1 4 9 7.40 6.45 5.23 o
2 4 9 4.20 3.69 5.14 o
0 0 10 352.75 341.53 20.87 o
0 1 10 7.57 14.32 6.42 o
1 1 10 3.47 -1.07 7.77 o
0 2 10 305.93 314.06 12.19 o