#------------------------------------------------------------------------------
#$Date: 2018-02-15 09:31:26 +0200 (Thu, 15 Feb 2018) $
#$Revision: 206451 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021015.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_2021015
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.0408
_cell_length_b                   4.0408
_cell_length_c                   4.0408
_exptl_crystal_F_000             235.90
_reflns_d_resolution_high        0.4001
_cod_data_source_file            qp30032Bsup5.hkl
_cod_data_source_block           2B
_shelx_title                     '   4AP in Pm3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            179.08
_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 1 144.48 166.48 10.81 o
0 1 1 139.01 150.30 7.99 o
1 1 1 32068.68 30212.21 793.60 o
0 0 2 28284.89 28683.47 552.74 o
0 1 2 121.10 118.82 5.34 o
1 1 2 111.07 105.44 6.77 o
0 2 2 18741.70 19480.39 449.07 o
1 2 2 102.99 96.78 6.83 o
2 2 2 13484.34 12687.71 422.34 o
0 0 3 91.42 90.33 9.14 o
0 1 3 100.19 95.38 5.43 o
1 1 3 14563.77 15195.87 246.79 o
0 2 3 78.00 78.61 5.29 o
1 2 3 80.35 80.44 5.12 o
2 2 3 66.76 63.67 7.16 o
0 3 3 72.24 66.60 7.45 o
1 3 3 8412.37 8761.10 140.64 o
2 3 3 59.15 58.33 7.54 o
3 3 3 5361.39 5320.07 164.90 o
0 0 4 10174.04 10671.53 256.09 o
0 1 4 74.20 71.55 5.57 o
1 1 4 58.42 61.38 6.96 o
0 2 4 7920.75 7830.81 136.85 o
1 2 4 63.68 62.44 4.96 o
2 2 4 6300.98 6146.65 108.64 o
0 3 4 50.04 49.81 5.04 o
1 3 4 44.27 41.89 4.70 o
2 3 4 43.76 41.13 5.19 o
3 3 4 34.34 31.29 7.32 o
0 4 4 4152.95 4036.57 83.46 o
1 4 4 42.11 39.66 6.44 o
2 4 4 3415.31 3437.35 67.04 o
3 4 4 30.11 33.09 7.03 o
4 4 4 1955.62 2108.33 87.44 o
0 0 5 40.56 34.24 10.08 o
0 1 5 53.88 60.78 5.64 o
1 1 5 5362.02 5492.26 142.35 o
0 2 5 35.76 35.32 5.10 o
1 2 5 44.93 46.39 4.84 o
2 2 5 31.67 26.53 7.01 o
0 3 5 41.24 37.49 5.19 o
1 3 5 3584.49 3477.61 45.87 o
2 3 5 34.83 43.02 4.83 o
3 3 5 2456.87 2404.94 69.25 o
0 4 5 25.11 18.75 4.81 o
1 4 5 27.09 24.00 4.36 o
2 4 5 22.44 28.78 4.46 o
3 4 5 21.54 18.93 4.99 o
4 4 5 16.15 9.87 7.05 o
0 5 5 25.30 19.11 7.23 o
1 5 5 1709.43 1657.78 52.36 o
2 5 5 21.67 23.92 6.35 o
3 5 5 1201.63 1220.18 39.96 o
4 5 5 13.81 11.67 6.34 o
5 5 5 608.08 620.27 40.16 o
0 0 6 3416.10 3772.66 203.59 o
0 1 6 37.16 47.09 5.82 o
1 1 6 23.79 34.97 6.57 o
0 2 6 2825.23 2790.25 43.08 o
1 2 6 32.83 35.42 4.70 o
2 2 6 2346.70 2281.96 47.14 o
0 3 6 26.80 29.71 4.96 o
1 3 6 19.16 16.53 4.37 o
2 3 6 23.85 21.77 4.61 o
3 3 6 15.51 24.24 6.27 o
0 4 6 1635.06 1605.67 40.86 o
1 4 6 22.97 21.47 4.43 o
2 4 6 1370.11 1362.67 25.27 o
3 4 6 16.95 11.82 4.77 o
4 4 6 816.34 856.10 36.80 o
0 5 6 14.52 18.18 5.05 o
1 5 6 12.60 5.11 4.10 o
2 5 6 13.03 10.39 4.14 o
3 5 6 10.22 16.24 3.98 o
4 5 6 9.44 10.53 4.02 o
5 5 6 6.73 14.23 5.35 o
0 6 6 689.61 722.21 29.83 o
1 6 6 12.97 10.54 5.79 o
2 6 6 583.40 600.60 32.58 o
3 6 6 9.71 3.80 5.66 o
4 6 6 356.62 363.64 16.36 o
5 6 6 5.52 9.84 4.40 o
0 0 7 15.06 22.73 9.42 o
0 1 7 25.38 25.88 5.77 o
1 1 7 1710.03 1739.99 39.29 o
0 2 7 13.63 7.74 5.38 o
1 2 7 21.73 26.20 4.49 o
2 2 7 12.34 11.78 6.13 o
0 3 7 20.09 18.88 5.17 o
1 3 7 1202.06 1185.53 26.92 o
2 3 7 17.28 20.45 4.31 o
3 3 7 851.99 806.39 32.79 o
0 4 7 10.11 6.17 4.74 o
1 4 7 13.85 15.73 4.11 o
2 4 7 9.15 7.83 3.97 o
3 4 7 11.11 11.86 4.23 o
4 4 7 6.77 9.97 5.63 o
0 5 7 12.72 15.77 4.38 o
1 5 7 608.30 620.16 23.90 o
2 5 7 11.00 10.91 3.90 o
3 5 7 437.11 440.90 14.65 o
4 5 7 7.17 1.88 3.58 o
5 5 7 229.83 239.57 12.53 o
0 6 7 6.13 2.59 4.87 o
1 6 7 6.75 0.25 3.65 o
2 6 7 5.54 8.61 3.54 o
3 6 7 5.47 4.32 4.10 o
4 6 7 4.07 5.66 2.92 o
0 7 7 6.49 3.62 5.31 o
1 7 7 229.91 243.09 11.64 o
2 7 7 5.64 10.35 6.04 o
0 0 8 968.99 1054.36 68.70 o
0 1 8 16.34 12.13 5.56 o
1 1 8 8.28 14.30 6.08 o
0 2 8 816.92 841.24 37.28 o
1 2 8 14.58 16.86 4.49 o
2 2 8 689.94 650.48 20.20 o
0 3 8 12.18 16.03 4.84 o
1 3 8 6.86 13.41 4.04 o
2 3 8 10.89 7.32 3.95 o
3 3 8 5.66 3.96 5.10 o
0 4 8 494.61 516.23 25.98 o
1 4 8 10.39 8.01 3.99 o
2 4 8 419.77 415.71 12.96 o
3 4 8 7.81 13.19 3.62 o
4 4 8 258.91 241.08 12.60 o
0 5 8 6.87 4.44 4.10 o
1 5 8 4.67 5.49 3.72 o
2 5 8 6.17 12.42 3.28 o
3 5 8 3.83 6.38 3.17 o
0 6 8 221.06 224.15 9.98 o
1 6 8 5.93 3.09 3.31 o
0 0 9 4.79 12.45 7.71 o
0 1 9 10.22 10.36 5.14 o
1 1 9 437.58 455.85 20.47 o
0 2 9 4.37 5.38 4.49 o
1 2 9 8.86 10.05 3.97 o
2 2 9 3.99 4.19 5.33 o
0 3 9 8.16 7.31 4.43 o
1 3 9 316.37 320.97 10.94 o
2 3 9 7.08 10.40 3.56 o
3 3 9 230.05 227.92 11.25 o
0 4 9 3.31 1.37 3.88 o
1 4 9 5.80 3.65 3.60 o
2 4 9 3.01 0.73 3.16 o
0 0 10 221.38 218.04 21.56 o
0 1 10 5.98 5.17 4.08 o
1 1 10 2.40 9.35 4.74 o