#------------------------------------------------------------------------------
#$Date: 2018-02-15 09:31:26 +0200 (Thu, 15 Feb 2018) $
#$Revision: 206451 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021014.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_2021014
_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            qp30032Asup4.hkl
_cod_data_source_block           2A
_shelx_title                     '   4AP in Pm3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            179.11
_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 1 156.38 167.17 10.85 o
0 1 1 147.01 150.91 8.02 o
1 1 1 32079.02 30182.17 792.82 o
0 0 2 28296.24 28677.68 552.63 o
0 1 2 117.20 119.29 5.36 o
1 1 2 106.02 105.85 6.79 o
0 2 2 18755.15 19511.86 449.80 o
1 2 2 98.12 97.16 6.86 o
2 2 2 13499.23 12719.25 423.39 o
0 0 3 86.65 90.69 9.17 o
0 1 3 95.98 95.75 5.45 o
1 1 3 14578.35 15231.07 247.36 o
0 2 3 76.15 78.93 5.31 o
1 2 3 79.30 80.76 5.14 o
2 2 3 67.55 63.93 7.19 o
0 3 3 73.76 66.86 7.48 o
1 3 3 8428.96 8789.23 141.10 o
2 3 3 61.89 58.57 7.57 o
3 3 3 5377.67 5339.07 165.48 o
0 0 4 10190.12 10703.27 256.85 o
0 1 4 75.18 71.83 5.59 o
1 1 4 59.52 61.62 6.98 o
0 2 4 7937.45 7856.45 137.30 o
1 2 4 66.29 62.69 4.98 o
2 2 4 6317.65 6167.97 109.01 o
0 3 4 52.99 50.01 5.06 o
1 3 4 47.03 42.06 4.72 o
2 3 4 46.64 41.30 5.21 o
3 3 4 36.49 31.42 7.34 o
0 4 4 4167.98 4051.48 83.76 o
1 4 4 44.76 39.82 6.47 o
2 4 4 3428.99 3450.28 67.29 o
3 4 4 31.33 33.22 7.06 o
4 4 4 1964.83 2116.50 87.78 o
0 0 5 43.01 34.38 10.12 o
0 1 5 57.16 61.02 5.66 o
1 1 5 5378.32 5511.88 142.86 o
0 2 5 38.19 35.47 5.12 o
1 2 5 47.88 46.58 4.85 o
2 2 5 33.73 26.63 7.04 o
0 3 5 43.76 37.64 5.21 o
1 3 5 3598.54 3490.64 46.04 o
2 3 5 36.60 43.19 4.85 o
3 3 5 2467.93 2414.17 69.51 o
0 4 5 26.12 18.83 4.83 o
1 4 5 28.07 24.10 4.37 o
2 4 5 22.94 28.89 4.48 o
3 4 5 21.55 19.01 5.01 o
4 4 5 15.61 9.91 7.07 o
0 5 5 25.39 19.19 7.26 o
1 5 5 1717.61 1664.23 52.56 o
2 5 5 21.36 24.02 6.37 o
3 5 5 1207.41 1224.97 40.12 o
4 5 5 12.91 11.72 6.37 o
5 5 5 610.70 622.72 40.32 o
0 0 6 3429.83 3786.85 204.36 o
0 1 6 39.16 47.28 5.84 o
1 1 6 25.03 35.11 6.60 o
0 2 6 2837.46 2800.88 43.24 o
1 2 6 34.16 35.57 4.72 o
2 2 6 2357.40 2290.74 47.32 o
0 3 6 27.45 29.83 4.98 o
1 3 6 19.47 16.60 4.38 o
2 3 6 24.01 21.86 4.62 o
3 3 6 15.15 24.34 6.29 o
0 4 6 1642.92 1611.93 41.02 o
1 4 6 22.76 21.56 4.45 o
2 4 6 1376.73 1368.00 25.37 o
3 4 6 16.20 11.87 4.79 o
4 4 6 820.10 859.48 36.95 o
0 5 6 13.79 18.25 5.07 o
1 5 6 11.85 5.13 4.12 o
2 5 6 12.18 10.43 4.15 o
3 5 6 9.33 16.30 3.99 o
4 5 6 8.48 10.57 4.04 o
5 5 6 5.88 14.28 5.37 o
0 6 6 692.68 725.07 29.94 o
1 6 6 11.94 10.58 5.81 o
2 6 6 585.89 602.98 32.71 o
3 6 6 8.72 3.81 5.68 o
4 6 6 357.91 365.09 16.43 o
5 6 6 4.78 9.88 4.42 o
0 0 7 15.03 22.82 9.46 o
0 1 7 25.47 25.99 5.79 o
1 1 7 1718.24 1746.76 39.44 o
0 2 7 13.31 7.77 5.40 o
1 2 7 21.43 26.31 4.51 o
2 2 7 11.81 11.83 6.16 o
0 3 7 19.50 18.95 5.19 o
1 3 7 1207.86 1190.18 27.02 o
2 3 7 16.49 20.53 4.33 o
3 3 7 855.95 809.57 32.92 o
0 4 7 9.33 6.19 4.76 o
1 4 7 12.95 15.80 4.13 o
2 4 7 8.31 7.86 3.99 o
3 4 7 10.12 11.91 4.25 o
4 4 7 5.92 10.01 5.65 o
0 5 7 11.69 15.83 4.40 o
1 5 7 610.93 622.61 23.99 o
2 5 7 9.98 10.95 3.91 o
3 5 7 438.82 442.65 14.71 o
4 5 7 6.31 1.89 3.59 o
5 5 7 230.51 240.52 12.58 o
0 6 7 5.32 2.60 4.89 o
1 6 7 5.90 0.25 3.67 o
2 6 7 4.76 8.65 3.56 o
3 6 7 4.72 4.34 4.12 o
4 6 7 3.45 5.68 2.93 o
0 7 7 5.70 3.63 5.33 o
1 7 7 230.59 244.05 11.69 o
2 7 7 4.93 10.39 6.06 o
0 0 8 973.59 1058.52 68.97 o
0 1 8 15.44 12.18 5.58 o
1 1 8 7.53 14.35 6.11 o
0 2 8 820.71 844.56 37.42 o
1 2 8 13.59 16.92 4.51 o
2 2 8 693.03 653.05 20.28 o
0 3 8 11.17 16.09 4.86 o
1 3 8 6.04 13.47 4.05 o
2 3 8 9.88 7.35 3.97 o
3 3 8 4.88 3.97 5.12 o
0 4 8 496.63 518.28 26.08 o
1 4 8 9.37 8.04 4.01 o
2 4 8 421.39 417.36 13.01 o
3 4 8 6.90 13.25 3.63 o
4 4 8 259.72 242.04 12.65 o
0 5 8 6.02 4.46 4.12 o
1 5 8 3.96 5.51 3.73 o
2 5 8 5.37 12.47 3.29 o
3 5 8 3.22 6.41 3.18 o
0 6 8 221.71 225.04 10.02 o
1 6 8 5.19 3.10 3.32 o
0 0 9 4.06 12.50 7.74 o
0 1 9 9.21 10.40 5.16 o
1 1 9 439.31 457.66 20.55 o
0 2 9 3.68 5.40 4.51 o
1 2 9 7.90 10.09 3.99 o
2 2 9 3.33 4.21 5.35 o
0 3 9 7.24 7.34 4.45 o
1 3 9 317.47 322.25 10.98 o
2 3 9 6.24 10.44 3.58 o
3 3 9 230.74 228.83 11.29 o
0 4 9 2.74 1.38 3.90 o
1 4 9 5.05 3.66 3.62 o
2 4 9 2.48 0.73 3.18 o
0 0 10 222.04 218.91 21.65 o
0 1 10 5.25 5.19 4.09 o
1 1 10 1.93 9.39 4.76 o