#------------------------------------------------------------------------------
#$Date: 2023-09-20 04:48:56 +0300 (Wed, 20 Sep 2023) $
#$Revision: 286429 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022864.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_2022864
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.1205
_cell_length_b                   4.1205
_cell_length_c                   4.1205
_exptl_crystal_F_000             112.00
_reflns_d_resolution_high        0.4496
_cod_data_source_file            wm5694Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' dom1_cp1_a.res in Pa-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            44.52
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
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
1 1 1 337.52 307.24 1.94 o
0 0 2 1981.89 1636.20 5.88 o
1 0 2 220.45 252.95 1.74 o
1 1 2 119.30 153.39 3.06 o
1 2 2 13.60 16.03 1.19 o
2 2 2 643.60 675.47 4.26 o
1 1 3 847.51 904.21 6.88 o
2 1 3 119.60 130.26 4.63 o
0 2 3 206.27 167.40 3.40 o
1 2 3 4.69 1.91 1.68 o
2 2 3 17.09 16.60 1.86 o
1 3 3 370.89 324.69 13.34 o
2 3 3 9.20 9.66 2.26 o
3 3 3 241.39 275.05 6.24 o
0 0 4 121.78 111.95 7.81 o
1 0 4 25.01 25.33 2.24 o
2 0 4 253.44 264.64 4.39 o
3 0 4 43.60 48.82 3.78 o
1 1 4 14.17 18.14 2.66 o
2 1 4 24.13 21.75 1.43 o
3 1 4 1.57 3.30 1.76 o
0 2 4 253.44 202.22 5.68 o
1 2 4 2.08 2.94 1.90 o
2 2 4 257.14 253.11 3.97 o
3 2 4 3.81 8.29 1.95 o
1 3 4 23.47 21.68 2.28 o
2 3 4 49.02 53.29 3.37 o
3 3 4 3.70 3.37 3.36 o
0 4 4 362.24 306.05 4.81 o
1 4 4 7.31 7.36 2.57 o
2 4 4 193.63 224.78 7.08 o
3 4 4 14.96 19.15 4.17 o
1 1 5 501.45 500.75 5.33 o
2 1 5 0.08 1.55 2.32 o
3 1 5 105.46 124.94 5.27 o
4 1 5 0.10 -6.16 6.16 o
0 2 5 0.60 6.88 5.67 o
1 2 5 28.58 35.81 4.93 o
2 2 5 0.01 1.75 2.38 o
3 2 5 61.90 60.61 2.27 o
4 2 5 0.28 4.00 4.36 o
1 3 5 105.46 99.75 3.71 o
2 3 5 0.35 0.46 2.73 o
3 3 5 107.06 133.56 8.13 o
4 3 5 0.13 8.71 3.21 o
0 4 5 0.03 4.73 4.64 o
1 4 5 9.16 11.39 4.22 o
2 4 5 0.00 1.20 3.01 o
3 4 5 19.22 15.44 4.43 o
1 5 5 5.59 -2.30 4.96 o
2 5 5 0.29 8.70 3.63 o
3 5 5 71.77 78.53 4.37 o
1 0 6 6.29 6.73 3.77 o
2 0 6 73.32 67.95 8.81 o
3 0 6 14.89 10.81 3.46 o
4 0 6 161.90 159.73 6.32 o
1 1 6 4.80 4.51 2.21 o
2 1 6 14.76 12.90 2.05 o
3 1 6 0.13 0.28 1.36 o
4 1 6 4.17 5.20 3.21 o
5 1 6 3.01 4.63 6.12 o
0 2 6 73.32 77.40 3.81 o
1 2 6 0.78 -0.80 3.10 o
2 2 6 83.15 79.81 6.60 o
3 2 6 1.61 -0.36 3.16 o
4 2 6 75.96 74.15 4.93 o
5 2 6 0.01 7.85 4.47 o
1 3 6 12.08 9.75 4.16 o
2 3 6 30.83 27.71 2.65 o
3 3 6 0.35 0.02 4.66 o
4 3 6 7.89 10.57 8.06 o
5 3 6 7.38 -5.36 7.39 o
1 4 6 2.20 2.06 4.19 o
2 4 6 75.96 78.25 4.26 o
3 4 6 6.02 9.38 5.51 o
1 5 6 0.45 8.58 7.17 o
2 5 6 0.00 5.58 5.26 o
3 5 6 0.01 -1.94 4.70 o
1 1 7 96.40 70.34 8.20 o
2 1 7 24.45 23.41 7.52 o
3 1 7 35.37 31.13 5.50 o
4 1 7 8.77 1.44 5.29 o
5 1 7 10.76 17.00 6.18 o
0 2 7 34.24 47.40 3.65 o
1 2 7 2.47 1.88 1.94 o
2 2 7 3.49 3.41 5.16 o
3 2 7 4.58 1.77 4.25 o
4 2 7 13.61 14.21 6.90 o
5 2 7 0.06 1.03 5.77 o
1 3 7 35.37 43.16 7.33 o
2 3 7 1.45 1.68 3.30 o
3 3 7 35.41 34.50 3.76 o
4 3 7 0.59 11.25 6.33 o
1 4 7 0.50 -1.33 5.56 o
2 4 7 0.78 1.87 4.18 o
3 4 7 0.81 -2.41 5.24 o
3 1 8 0.59 -4.28 4.28 o
4 1 8 0.28 1.08 4.77 o
4 2 8 13.93 23.35 5.62 o
1 3 8 16.03 2.36 6.14 o
2 4 8 13.93 12.32 6.04 o