#------------------------------------------------------------------------------
#$Date: 2018-02-15 09:31:26 +0200 (Thu, 15 Feb 2018) $
#$Revision: 206451 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021017.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_2021017
_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            qp30033Bsup7.hkl
_cod_data_source_block           3B
_shelx_title                     '   11AP in Pm3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            188.39
_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 1 178.53 178.46 21.02 o
0 1 1 170.45 165.88 16.98 o
1 1 1 35490.45 36255.22 2056.93 o
0 0 2 31494.31 30814.68 681.08 o
0 1 2 148.09 145.60 11.20 o
1 1 2 137.21 139.06 13.30 o
0 2 2 21324.91 21749.79 372.30 o
1 2 2 125.70 128.91 13.09 o
2 2 2 15629.77 15585.40 411.80 o
0 0 3 114.73 115.97 13.64 o
0 1 3 121.89 125.63 11.91 o
1 1 3 16806.43 17511.14 599.11 o
0 2 3 97.75 87.87 9.35 o
1 2 3 99.11 91.92 8.62 o
2 2 3 83.70 85.31 11.59 o
0 3 3 88.28 81.21 13.89 o
1 3 3 10031.52 9700.72 148.09 o
2 3 3 73.26 75.34 11.09 o
3 3 3 6583.54 6436.36 382.95 o
0 0 4 11990.75 11893.69 286.85 o
0 1 4 90.86 87.40 8.58 o
1 1 4 74.88 80.82 10.90 o
0 2 4 9481.08 9419.40 272.14 o
1 2 4 78.19 82.12 7.70 o
2 2 4 7654.44 8181.15 133.34 o
0 3 4 62.91 65.51 8.26 o
1 3 4 56.78 57.99 8.21 o
2 3 4 55.14 68.23 7.40 o
3 3 4 44.18 43.98 10.31 o
0 4 4 5189.86 4788.57 99.89 o
1 4 4 52.23 46.74 10.75 o
2 4 4 4327.66 4243.12 130.09 o
3 4 4 38.31 40.42 9.97 o
4 4 4 2582.85 2515.46 89.80 o
0 0 5 53.48 63.03 11.89 o
0 1 5 66.24 59.10 8.06 o
1 1 5 6584.02 6906.32 184.19 o
0 2 5 47.11 51.13 7.50 o
1 2 5 55.95 60.40 7.14 o
2 2 5 41.73 39.29 9.93 o
0 3 5 51.09 46.90 8.13 o
1 3 5 4526.27 4566.98 84.29 o
2 3 5 43.69 55.15 7.02 o
3 3 5 3189.26 3309.74 99.35 o
0 4 5 33.18 28.97 7.73 o
1 4 5 35.03 30.92 7.03 o
2 4 5 29.73 37.95 6.71 o
3 4 5 28.09 27.18 6.72 o
4 4 5 21.66 10.11 9.00 o
0 5 5 32.00 41.07 13.83 o
1 5 5 2281.21 2145.79 57.94 o
2 5 5 27.78 37.58 9.40 o
3 5 5 1648.97 1564.95 38.98 o
4 5 5 18.47 25.15 8.55 o
5 5 5 883.09 847.35 98.90 o
0 0 6 4328.30 4294.84 121.31 o
0 1 6 46.25 38.57 7.80 o
1 1 6 32.40 38.17 11.16 o
0 2 6 3629.44 3664.50 64.25 o
1 2 6 41.05 58.97 7.50 o
2 2 6 3056.59 3211.59 115.15 o
0 3 6 34.23 33.89 7.69 o
1 3 6 26.13 24.85 6.60 o
2 3 6 30.62 32.41 6.75 o
3 3 6 21.26 16.56 10.62 o
0 4 6 2189.49 2024.03 36.96 o
1 4 6 29.23 21.78 6.74 o
2 4 6 1860.47 1865.06 44.35 o
3 4 6 22.18 19.11 6.48 o
4 4 6 1156.33 1152.08 40.56 o
0 5 6 19.57 19.69 7.34 o
1 5 6 17.40 2.47 6.43 o
2 5 6 17.68 16.82 6.44 o
3 5 6 14.29 7.40 6.16 o
4 5 6 13.10 20.33 5.71 o
5 5 6 9.71 -5.20 8.14 o
0 6 6 990.73 968.76 52.00 o
1 6 6 17.19 13.58 9.03 o
2 6 6 850.21 832.59 24.72 o
3 6 6 13.27 -2.42 8.45 o
4 6 6 542.66 514.39 22.52 o
5 6 6 8.03 7.13 9.55 o
0 0 7 21.32 8.15 12.42 o
0 1 7 32.06 34.91 7.74 o
1 1 7 2281.71 2439.94 53.66 o
0 2 7 19.32 19.57 7.13 o
1 2 7 27.83 22.42 6.38 o
2 2 7 17.52 11.18 8.91 o
0 3 7 25.74 17.85 7.24 o
1 3 7 1649.34 1732.29 29.32 o
2 3 7 22.45 23.08 6.35 o
3 3 7 1202.45 1235.02 53.11 o
0 4 7 14.46 13.15 6.81 o
1 4 7 18.50 20.62 6.22 o
2 4 7 13.14 18.17 6.11 o
3 4 7 15.09 21.92 6.14 o
4 4 7 9.90 -1.78 8.21 o
0 5 7 16.87 5.08 7.20 o
1 5 7 883.28 885.04 24.66 o
2 5 7 14.82 31.92 6.03 o
3 5 7 653.21 651.20 20.85 o
4 5 7 10.12 4.47 5.64 o
5 5 7 363.97 361.25 19.30 o
0 6 7 9.03 1.81 6.61 o
1 6 7 9.72 10.64 5.70 o
2 6 7 8.22 13.44 5.55 o
3 6 7 8.02 6.45 5.22 o
4 6 7 6.21 16.35 4.95 o
0 7 7 9.17 14.75 8.67 o
1 7 7 364.05 370.33 15.60 o
2 7 7 8.10 0.09 7.51 o
0 0 8 1352.90 1350.33 46.80 o
0 1 8 21.24 29.86 7.43 o
1 1 8 12.32 14.49 8.69 o
0 2 8 1156.85 1217.78 26.68 o
1 2 8 19.12 23.43 6.18 o
2 2 8 991.03 1050.20 36.79 o
0 3 8 16.30 10.47 7.07 o
1 3 8 10.27 13.78 5.85 o
2 3 8 14.72 7.52 5.96 o
3 3 8 8.57 5.63 7.99 o
0 4 8 731.09 696.12 18.63 o
1 4 8 14.02 5.54 6.07 o
2 4 8 629.47 621.20 14.77 o
3 4 8 10.87 10.23 5.66 o
4 4 8 405.51 410.30 22.36 o
0 5 8 9.78 14.70 6.32 o
1 5 8 7.15 5.81 5.66 o
2 5 8 8.87 7.37 5.53 o
3 5 8 5.96 5.25 5.36 o
0 6 8 351.29 348.92 15.98 o
1 6 8 8.46 -2.44 5.39 o
2 6 8 304.70 291.59 12.16 o
0 0 9 7.55 18.49 11.83 o
0 1 9 13.79 10.52 7.42 o
1 1 9 653.66 697.14 31.78 o
0 2 9 6.93 8.50 6.99 o
1 2 9 12.14 20.30 5.96 o
2 2 9 6.35 -2.37 7.89 o
0 3 9 11.25 16.83 6.51 o
1 3 9 486.46 505.56 13.23 o
2 3 9 9.92 5.12 5.56 o
3 3 9 364.19 381.90 16.02 o
0 4 9 5.34 13.54 5.88 o
1 4 9 8.34 6.43 5.21 o
2 4 9 4.89 3.68 5.12 o
0 0 10 351.62 340.31 20.79 o
0 1 10 8.51 14.26 6.40 o
1 1 10 4.09 -1.07 7.74 o
0 2 10 304.98 312.93 12.15 o