#------------------------------------------------------------------------------
#$Date: 2020-11-24 07:09:22 +0200 (Tue, 24 Nov 2020) $
#$Revision: 259225 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108702.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_2108702
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.4274
_cell_length_b                   4.4274
_cell_length_c                   9.0289
_exptl_crystal_F_000             320.20
_reflns_d_resolution_high        0.7702
_cod_data_source_file            dk5100IIIsup4.hkl
_cod_data_source_block           III
_shelx_title                     ' hp_nd004_2_k1_new_a.res in P4/nmm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            230.07
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, -z'
'-y+1/2, x+1/2, z'
'-x, -y, z'
'y+1/2, -x+1/2, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, -z'
'-x, y, z'
'x, -y, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
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 0 12333.73 11815.93 197.58 o
0 2 0 52930.11 31096.05 5820.98 o
1 3 0 7673.09 7660.26 72.53 o
3 3 0 5695.29 5597.06 93.36 o
0 4 0 19409.29 19662.38 381.27 o
2 4 0 15028.70 15026.06 247.71 o
4 4 0 7790.77 7688.92 241.13 o
1 5 0 4398.21 4475.09 95.79 o
0 0 1 73.95 79.77 52.11 o
0 1 1 1404.20 1262.05 9.96 o
0 2 1 0.48 71.96 16.18 o
1 2 1 929.96 861.00 8.83 o
2 2 1 33.32 66.54 3.08 o
0 3 1 651.29 599.82 9.66 o
1 3 1 8619.34 8573.53 78.54 o
2 3 1 493.60 477.36 6.06 o
3 3 1 4504.13 4459.52 38.38 o
0 4 1 133.44 189.53 12.61 o
1 4 1 391.72 387.75 4.29 o
2 4 1 172.27 195.59 2.87 o
3 4 1 258.51 269.40 3.45 o
4 4 1 228.23 206.83 6.59 o
0 5 1 258.51 262.00 5.62 o
1 5 1 2612.03 2576.64 29.43 o
2 5 1 210.84 225.37 3.83 o
0 0 2 641.07 442.55 28.37 o
0 1 2 3358.39 3576.18 39.11 o
0 2 2 759.61 735.11 7.82 o
1 2 2 2220.25 2253.89 20.60 o
2 2 2 790.91 812.96 8.66 o
0 3 2 1669.91 1675.06 22.37 o
1 3 2 12446.23 12349.98 97.92 o
2 3 2 1306.81 1316.57 10.30 o
3 3 2 6780.08 6712.95 69.78 o
0 4 2 825.32 847.67 16.79 o
1 4 2 1047.95 1042.67 9.78 o
2 4 2 814.61 838.05 9.84 o
3 4 2 716.45 703.92 9.17 o
4 4 2 698.19 661.27 8.43 o
0 5 2 716.45 707.07 8.53 o
1 5 2 4060.89 4051.94 44.30 o
2 5 2 608.31 597.23 6.37 o
0 0 3 34554.24 34312.95 738.55 o
0 1 3 17822.81 18598.68 758.29 o
1 1 3 869.57 909.15 15.89 o
0 2 3 21198.70 22137.29 679.10 o
1 2 3 12333.04 12656.62 139.38 o
2 2 3 14573.04 14747.46 403.06 o
0 3 3 9272.65 9360.77 121.21 o
1 3 3 953.71 990.93 6.10 o
2 3 3 7278.87 7369.97 91.73 o
3 3 3 947.87 961.05 22.05 o
0 4 3 7871.95 7974.29 184.80 o
1 4 3 5864.34 5833.03 46.97 o
2 4 3 6026.83 6057.05 67.27 o
3 4 3 3997.16 3982.09 54.12 o
0 5 3 3997.16 3957.73 87.93 o
1 5 3 875.98 894.70 9.27 o
2 5 3 3358.32 3286.05 39.10 o
0 0 4 5087.03 4543.10 51.75 o
0 1 4 1065.20 1030.73 31.52 o
1 1 4 3849.79 4067.85 70.93 o
0 2 4 2881.79 2830.86 29.23 o
1 2 4 758.49 772.25 10.19 o
2 2 4 1754.49 1748.00 31.27 o
0 3 4 578.41 573.86 14.97 o
1 3 4 1521.17 1549.17 20.00 o
2 3 4 458.90 461.57 5.69 o
3 3 4 666.66 684.75 15.29 o
0 4 4 725.63 738.51 20.93 o
1 4 4 372.15 376.65 4.60 o
2 4 4 478.12 518.77 10.36 o
3 4 4 253.18 259.09 4.73 o
0 5 4 253.18 286.91 12.46 o
1 5 4 324.37 311.09 5.11 o
2 5 4 211.02 219.66 5.31 o
0 0 5 2548.01 2473.16 78.60 o
0 1 5 13082.89 12938.29 349.54 o
1 1 5 4869.34 4983.80 53.17 o
0 2 5 1476.79 1502.65 36.58 o
1 2 5 9832.44 10183.23 117.07 o
2 2 5 879.17 917.80 14.48 o
0 3 5 7713.05 7787.17 119.83 o
1 3 5 2087.33 2090.96 22.81 o
2 3 5 6210.36 6318.77 83.18 o
3 3 5 1004.76 1033.67 22.10 o
0 4 5 322.44 323.67 5.50 o
1 4 5 5092.58 5119.99 62.89 o
2 4 5 198.93 215.70 4.67 o
3 4 5 3562.97 3506.58 56.10 o
0 5 5 3562.97 3559.58 96.87 o
1 5 5 512.89 511.77 6.66 o
0 0 6 745.29 767.43 16.55 o
0 1 6 11926.47 12004.77 207.86 o
1 1 6 6575.60 6478.22 92.00 o
0 2 6 363.42 374.51 6.09 o
1 2 6 9247.78 9534.09 70.86 o
2 2 6 167.56 201.74 8.22 o
0 3 6 7389.75 7505.95 194.93 o
1 3 6 3188.44 3194.08 34.00 o
2 3 6 6026.56 6128.08 61.68 o
3 3 6 1705.72 1771.41 31.31 o
0 4 6 25.19 49.40 6.10 o
1 4 6 4991.23 5052.62 72.15 o
2 4 6 6.64 52.09 8.80 o
0 0 7 3119.31 3052.67 185.83 o
0 1 7 76.88 89.07 7.77 o
1 1 7 1983.55 1929.69 34.87 o
0 2 7 2015.30 1949.24 34.31 o
1 2 7 60.67 66.02 5.02 o
2 2 7 1335.97 1349.44 9.37 o
0 3 7 48.97 58.97 6.87 o
1 3 7 834.40 837.12 12.92 o
2 3 7 39.67 84.31 9.22 o
3 3 7 384.52 388.76 9.91 o
0 4 7 611.89 608.85 12.99 o
1 4 7 32.00 92.33 14.10 o
2 4 7 418.11 432.85 6.47 o
0 0 8 14053.55 14515.49 386.69 o
0 1 8 4254.20 4172.25 58.90 o
1 1 8 597.39 605.35 13.54 o
0 2 8 10454.03 10676.86 234.13 o
1 2 8 3447.55 3378.55 43.20 o
2 2 8 7962.72 7967.21 55.75 o
0 3 8 2838.13 2755.38 50.01 o
1 3 8 711.97 718.55 10.54 o
2 3 8 2364.37 2281.29 19.35 o
0 4 8 4893.42 4625.33 107.08 o
1 4 8 1988.84 1876.39 30.97 o
0 0 9 449.75 460.31 12.51 o
0 1 9 643.51 685.66 25.80 o
1 1 9 9860.36 9854.63 99.90 o
0 2 9 529.32 553.25 9.94 o
1 2 9 533.83 495.74 7.65 o
2 2 9 578.20 550.94 12.01 o
0 3 9 451.01 424.27 11.26 o
1 3 9 5869.53 5753.78 89.98 o
2 3 9 387.15 343.60 8.87 o
0 0 10 215.55 199.98 12.05 o
0 1 10 44.44 79.28 14.77 o
1 1 10 3282.92 3295.35 45.95 o
0 2 10 99.64 106.19 8.92 o
1 2 10 35.01 44.29 7.25 o
2 2 10 40.28 53.97 13.49 o
0 3 10 27.05 33.16 12.39 o
0 0 11 11034.44 11406.48 511.63 o
0 1 11 130.13 151.15 8.15 o
1 1 11 1329.92 1347.62 26.28 o