#------------------------------------------------------------------------------
#$Date: 2020-11-24 07:09:22 +0200 (Tue, 24 Nov 2020) $
#$Revision: 259225 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108701.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_2108701
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.4535
_cell_length_b                   4.4535
_cell_length_c                   9.0467
_exptl_crystal_F_000             320.28
_reflns_d_resolution_high        0.7715
_cod_data_source_file            dk5100IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' hp_pr003_k1_a.res in P4/nmm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            230.09
_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 11557.57 9623.27 179.27 o
0 2 0 52941.52 44612.20 2702.12 o
2 2 0 35687.07 27157.66 3656.96 o
1 3 0 7279.46 7241.30 77.54 o
3 3 0 5475.02 5022.14 163.08 o
0 4 0 19566.87 20567.70 306.44 o
2 4 0 15182.34 15369.44 224.82 o
4 4 0 7908.31 7619.51 237.24 o
1 5 0 4270.85 4420.66 25.07 o
0 0 1 123.67 109.49 33.47 o
0 1 1 1240.26 1125.23 5.58 o
1 1 1 21425.26 18007.37 955.80 o
0 2 1 1.87 23.64 2.86 o
1 2 1 818.25 747.07 4.68 o
2 2 1 16.89 274.68 74.72 o
0 3 1 576.29 558.39 3.06 o
1 3 1 8828.80 8947.29 64.11 o
2 3 1 441.08 430.41 3.83 o
3 3 1 4633.98 4547.66 75.55 o
0 4 1 106.89 137.19 2.72 o
1 4 1 353.53 348.68 3.72 o
2 4 1 145.98 170.69 4.94 o
3 4 1 237.31 246.60 2.62 o
4 4 1 208.40 192.40 4.12 o
0 5 1 237.31 253.56 3.74 o
1 5 1 2694.15 2654.34 26.16 o
2 5 1 195.02 208.49 2.95 o
0 0 2 498.11 515.22 27.69 o
0 1 2 3461.39 3636.33 21.56 o
1 1 2 28734.84 24136.66 871.08 o
0 2 2 628.27 642.44 11.98 o
1 2 2 2296.53 2256.80 10.43 o
2 2 2 681.42 660.15 11.18 o
0 3 2 1727.93 1698.26 84.10 o
1 3 2 12648.61 12837.79 112.77 o
2 3 2 1352.24 1348.49 7.19 o
3 3 2 6935.55 6917.23 85.98 o
0 4 2 751.33 785.81 7.16 o
1 4 2 1084.32 1064.18 8.19 o
2 4 2 754.72 759.08 6.62 o
3 4 2 740.77 720.29 4.49 o
4 4 2 669.87 641.67 13.65 o
0 5 2 740.77 734.67 5.76 o
1 5 2 4174.76 4161.37 28.27 o
2 5 2 628.49 624.49 6.37 o
0 0 3 35293.82 45021.32 2373.70 o
0 1 3 17412.48 17533.60 396.66 o
1 1 3 770.15 799.25 4.66 o
0 2 3 21733.32 23321.82 471.00 o
1 2 3 12082.07 12357.26 108.10 o
2 2 3 14991.49 15648.67 158.09 o
0 3 3 9118.90 9323.30 64.13 o
1 3 3 885.50 904.42 3.98 o
2 3 3 7184.35 7236.94 55.36 o
3 3 3 903.65 881.09 10.22 o
0 4 3 8141.64 8290.90 74.74 o
1 4 3 5806.58 5836.08 37.02 o
2 4 3 6245.51 6424.06 40.46 o
3 4 3 3978.96 3939.61 29.72 o
0 5 3 3978.97 3971.32 39.18 o
1 5 3 849.23 881.33 5.59 o
2 5 3 3351.21 3326.19 24.68 o
0 0 4 5204.53 5257.34 91.59 o
0 1 4 944.93 903.88 7.02 o
1 1 4 4227.60 4256.76 32.78 o
0 2 4 2966.02 2790.28 24.88 o
1 2 4 675.62 687.73 8.00 o
2 2 4 1820.00 1759.96 10.05 o
0 3 4 518.36 517.76 5.99 o
1 3 4 1691.46 1702.34 7.98 o
2 3 4 413.69 426.37 5.37 o
3 3 4 748.90 773.27 16.08 o
0 4 4 764.32 700.85 28.44 o
1 4 4 337.24 379.03 10.32 o
2 4 4 507.50 526.52 5.79 o
3 4 4 231.43 240.22 3.14 o
0 5 4 231.43 264.07 8.16 o
1 5 4 366.31 376.66 9.16 o
2 5 4 193.64 203.39 3.58 o
0 0 5 2778.59 2725.62 53.54 o
0 1 5 13391.25 14082.69 160.22 o
1 1 5 5138.16 5090.82 38.32 o
0 2 5 1624.10 1581.19 10.26 o
1 2 5 10104.06 10412.22 73.79 o
2 2 5 974.30 967.31 15.79 o
0 3 5 7954.03 8084.78 85.37 o
1 3 5 2235.83 2183.09 12.48 o
2 3 5 6423.50 6410.68 38.20 o
3 3 5 1090.60 1111.96 21.09 o
0 4 5 362.96 347.44 5.67 o
1 4 5 5280.96 5289.08 28.40 o
2 4 5 225.48 228.64 3.35 o
3 4 5 3711.72 3712.58 36.00 o
0 5 5 3711.72 3719.01 24.75 o
1 5 5 564.42 542.02 6.07 o
0 0 6 944.36 1017.14 91.10 o
0 1 6 12081.29 12901.97 79.82 o
1 1 6 6739.39 6829.41 57.79 o
0 2 6 482.24 473.39 5.54 o
1 2 6 9403.00 9761.91 71.15 o
2 2 6 237.36 362.29 40.99 o
0 3 6 7537.48 7551.85 72.22 o
1 3 6 3288.93 3214.17 20.74 o
2 3 6 6163.47 6238.52 47.55 o
3 3 6 1766.62 1782.46 36.85 o
0 4 6 46.37 57.83 4.36 o
1 4 6 5116.68 5182.22 28.09 o
2 4 6 16.56 54.22 6.04 o
0 0 7 3195.71 3108.03 16.43 o
0 1 7 99.39 100.62 4.53 o
1 1 7 2327.54 2352.77 19.33 o
0 2 7 2072.78 1997.97 15.36 o
1 2 7 79.48 81.43 3.30 o
2 2 7 1378.24 1363.14 20.17 o
0 3 7 64.90 67.63 4.11 o
1 3 7 1002.04 962.31 7.86 o
2 3 7 53.23 68.93 3.53 o
3 3 7 471.64 465.88 5.97 o
0 4 7 634.04 610.72 8.26 o
1 4 7 43.56 92.40 9.36 o
2 4 7 434.07 438.17 4.39 o
0 0 8 15156.32 16021.17 96.47 o
0 1 8 4623.22 4599.05 31.42 o
1 1 8 585.07 604.36 5.64 o
0 2 8 11312.90 11616.35 113.96 o
1 2 8 3760.94 3713.71 23.58 o
2 2 8 8641.22 8774.10 68.42 o
0 3 8 3106.67 3056.43 33.81 o
1 3 8 716.15 704.08 5.07 o
2 3 8 2596.45 2529.73 22.56 o
0 4 8 5333.59 5084.53 53.13 o
1 4 8 2191.04 2041.05 12.05 o
0 0 9 381.41 393.58 12.32 o
0 1 9 718.49 701.18 4.73 o
1 1 9 10524.71 10960.34 117.81 o
0 2 9 470.45 471.24 5.46 o
1 2 9 596.07 617.93 10.37 o
2 2 9 530.06 538.25 6.97 o
0 3 9 503.51 469.83 6.50 o
1 3 9 6292.76 6304.52 53.62 o
2 3 9 432.03 409.28 5.93 o
0 0 10 206.50 184.63 7.39 o
0 1 10 51.31 50.40 3.97 o
1 1 10 3921.23 3825.02 36.26 o
0 2 10 91.10 90.87 5.12 o
1 2 10 41.12 49.57 3.98 o
2 2 10 33.71 71.90 12.15 o
0 3 10 32.41 39.44 6.09 o
0 0 11 12714.81 12880.33 226.03 o
0 1 11 127.24 172.23 12.61 o
1 1 11 1500.28 1416.68 14.93 o
0 2 11 10120.90 9770.40 43.55 o