#------------------------------------------------------------------------------
#$Date: 2022-03-18 04:53:20 +0200 (Fri, 18 Mar 2022) $
#$Revision: 273773 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108944.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_2108944
_cell_angle_alpha                90
_cell_angle_beta                 102.298(14)
_cell_angle_gamma                90
_cell_length_a                   14.2169(17)
_cell_length_b                   3.76791(22)
_cell_length_c                   13.7214(15)
_cod_data_source_file            ra5106DFQsup2.hkl
_cod_data_source_block           DFQ
_shelx_f_squared_multiplier      1
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, 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 0 0 37.47 36.96 26.13 o
2 0 0 67.76 75.48 33.33 o
0 0 2 54.51 55.11 25.27 o
1 0 -2 118.22 121.12 34.86 o
1 0 2 22.83 22.16 5.03 o
2 0 -2 1.55 1.59 0.22 o
3 0 0 33.97 33.34 6.49 o
2 0 2 0.00 0.00 0.02 o
3 0 -2 49.06 48.65 3.73 o
1 1 0 200.46 191.64 137.60 o
0 1 1 123.34 119.61 28.23 o
1 -1 -1 61.99 62.04 19.83 o
3 0 2 16.77 17.05 2.07 o
4 0 0 127.69 129.37 21.45 o
1 1 1 608.89 627.41 74.82 o
1 0 -4 44.67 48.34 7.31 o
4 0 -2 1.85 2.04 0.64 o
0 0 4 31.97 33.56 8.15 o
2 1 0 988.65 1018.86 277.75 o
2 0 -4 16.16 16.39 1.90 o
2 -1 -1 408.24 408.13 19.49 o
0 1 2 0.03 0.03 0.05 o
1 -1 -2 19.58 19.72 3.18 o
2 1 1 173.44 172.87 30.16 o
1 1 2 80.91 80.13 12.27 o
1 0 4 79.40 77.80 7.41 o
2 -1 -2 5.56 5.46 0.85 o
3 0 -4 19.80 18.52 2.63 o
3 -1 -1 13.37 12.98 1.09 o
3 1 0 0.99 0.99 0.17 o
1 -1 -3 33.62 33.75 3.13 o
0 1 3 0.33 0.33 0.08 o
2 1 2 28.78 29.20 2.16 o
4 0 2 42.87 44.12 2.76 o
3 -1 -2 0.04 0.04 0.05 o
2 -1 -3 18.79 19.23 1.20 o
2 0 4 32.33 33.71 2.19 o
5 0 -2 46.01 47.76 3.91 o
3 1 1 74.86 76.72 3.80 o
5 0 0 1.86 1.93 0.23 o
1 1 3 10.91 11.33 0.67 o
4 0 -4 35.45 36.34 1.84 o
3 -1 -3 2.15 2.17 0.31 o
4 -1 -1 12.38 11.91 1.47 o
3 1 2 1.56 1.58 0.18 o
4 1 0 2.05 2.11 0.28 o
2 1 3 41.62 42.77 1.55 o
1 -1 -4 60.89 64.11 17.43 o
4 -1 -2 9.67 10.06 0.64 o
0 1 4 5.94 6.49 1.06 o
2 -1 -4 22.15 22.73 1.19 o
3 0 4 2.58 2.65 0.28 o
4 1 1 13.78 13.78 0.72 o
5 0 -4 3.80 3.72 1.75 o
1 1 4 2.30 2.20 0.35 o
5 0 2 22.89 22.35 0.89 o
4 -1 -3 40.04 39.37 1.36 o
3 -1 -4 8.57 8.41 0.49 o
6 0 -2 0.18 0.17 0.14 o
6 0 0 11.73 11.23 0.56 o
3 1 3 38.56 37.79 1.14 o
1 0 -6 0.14 0.13 0.08 o
2 0 -6 74.77 75.63 2.26 o
4 1 2 11.26 11.19 0.56 o
5 -1 -1 13.64 14.27 1.14 o
2 1 4 56.35 57.01 2.80 o
5 -1 -2 146.95 147.78 7.18 o
5 1 0 10.28 10.30 0.63 o
0 0 6 43.10 43.14 2.72 o
1 -1 -5 7.19 7.05 0.74 o
3 0 -6 55.03 53.85 2.59 o
4 -1 -4 21.37 21.29 0.88 o
2 -1 -5 3.13 3.05 0.26 o
4 0 4 42.98 42.10 1.66 o
0 1 5 12.88 12.52 1.08 o
5 -1 -3 67.28 67.79 1.87 o
5 1 1 12.91 13.06 0.60 o
1 0 6 0.79 0.81 0.17 o
6 0 -4 3.07 3.15 0.37 o
3 -1 -5 2.95 3.03 0.35 o
1 1 5 13.18 14.04 0.74 o
4 0 -6 41.64 44.29 2.20 o
4 1 3 48.75 50.63 1.59 o
3 1 4 145.24 152.15 4.80 o
6 0 2 3.40 3.54 0.30 o
5 -1 -4 4.72 4.79 0.39 o
7 0 -2 276.27 270.88 48.05 o
5 1 2 0.65 0.66 0.10 o
4 -1 -5 24.24 24.63 1.18 o
2 0 6 1.83 1.86 0.26 o
6 -1 -1 17.45 17.81 0.75 o
6 -1 -2 40.11 41.84 1.66 o
2 1 5 1.58 1.69 0.25 o
7 0 0 0.77 0.80 0.13 o
6 1 0 31.08 32.45 1.74 o
5 0 -6 6.88 6.93 0.56 o
1 -1 -6 17.13 16.93 1.31 o
2 -1 -6 19.51 17.53 6.85 o
5 0 4 184.41 181.72 7.41 o
6 -1 -3 57.36 56.15 2.55 o
0 1 6 23.08 22.68 1.25 o
3 -1 -6 13.05 12.91 0.69 o
6 1 1 22.15 21.90 1.12 o
7 0 -4 7.59 7.49 0.51 o
4 1 4 1.42 1.41 0.22 o
0 2 0 0.31 0.31 0.05 o
5 -1 -5 5.97 5.89 0.29 o
5 1 3 58.57 57.63 1.55 o
1 2 0 28.81 28.13 0.97 o
0 2 1 2.57 2.51 0.21 o
3 0 6 11.36 11.09 0.57 o
1 1 6 0.07 0.07 0.06 o
1 -2 -1 17.90 17.40 0.79 o
3 1 5 16.86 16.41 0.82 o
6 -1 -4 1.83 1.79 0.18 o
1 2 1 0.48 0.46 0.10 o
4 -1 -6 35.18 34.20 1.49 o
2 2 0 6.04 5.74 0.37 o
2 -2 -1 22.80 21.66 1.26 o
0 2 2 43.03 41.01 2.23 o
6 0 -6 9.66 9.34 0.59 o
1 -2 -2 2.68 2.57 0.21 o
6 1 2 31.42 30.62 0.95 o
7 0 2 0.15 0.14 0.11 o
2 2 1 1.64 1.61 0.13 o
1 2 2 4.31 4.24 0.26 o
7 -1 -1 18.80 18.51 0.91 o
7 -1 -2 7.67 7.56 0.50 o
2 -2 -2 11.74 11.62 0.58 o
8 0 -2 3.34 3.31 0.28 o
2 1 6 1.89 1.85 0.30 o
7 1 0 0.01 0.01 0.08 o
7 -1 -3 25.83 27.40 2.27 o
3 -2 -1 58.60 63.90 5.59 o
6 -1 -5 2.10 2.19 0.27 o
3 2 0 330.63 363.55 22.72 o
1 -2 -3 1.32 1.42 0.21 o
6 0 4 12.00 12.74 0.91 o
5 -1 -6 2.38 2.49 0.26 o
8 0 0 1.68 1.81 0.30 o
2 -1 -7 6.83 7.59 1.19 o
0 2 3 3.67 3.94 0.43 o
1 -1 -7 71.51 77.44 4.88 o
2 2 2 4.74 5.00 0.31 o
5 1 4 21.05 22.05 0.83 o
3 -2 -2 8.45 8.87 0.42 o
4 0 6 0.99 1.03 0.13 o
4 1 5 6.87 7.20 0.33 o
2 -2 -3 1.05 1.09 0.14 o
2 0 -8 0.16 0.17 0.17 o
3 2 1 134.37 140.47 3.02 o
3 -1 -7 33.62 35.05 1.97 o
1 0 -8 14.93 15.65 0.73 o
0 1 7 13.68 14.35 0.59 o
1 2 3 7.32 7.68 0.43 o
7 1 1 1.04 1.10 0.21 o
8 0 -4 3.27 3.46 0.25 o
3 0 -8 82.65 87.74 2.63 o
6 1 3 19.28 20.19 0.85 o
7 -1 -4 2.46 2.61 0.33 o
0 0 8 1.19 1.25 0.19 o
3 -2 -3 5.55 5.68 0.40 o
7 0 -6 1.90 1.94 0.28 o
3 1 6 1.54 1.58 0.24 o
4 -2 -1 82.53 81.10 8.33 o
4 -1 -7 61.38 61.30 2.93 o
1 1 7 4.02 3.93 0.38 o
3 2 2 50.39 50.25 1.59 o
4 2 0 63.49 62.23 3.26 o
4 0 -8 1.74 1.71 0.20 o
2 2 3 53.05 52.49 1.98 o
1 -2 -4 26.90 26.41 1.34 o
4 -2 -2 49.73 48.43 1.92 o
0 2 4 12.92 12.54 0.72 o
2 -2 -4 17.37 17.02 0.71 o
6 -1 -6 11.51 11.26 0.47 o
7 1 2 0.83 0.81 0.17 o
4 2 1 2.30 2.25 0.25 o
1 0 8 2.21 2.16 0.30 o
7 -1 -5 3.51 3.43 0.40 o
1 2 4 31.40 30.69 1.08 o
4 -2 -3 26.24 25.74 0.91 o
8 -1 -2 4.95 4.81 0.40 o
8 -1 -1 25.41 24.73 1.14 o
3 -2 -4 13.94 13.71 0.63 o
8 0 2 35.54 34.67 1.18 o
5 -1 -7 9.93 9.71 0.69 o
5 0 -8 4.22 4.12 0.40 o
2 1 7 5.23 5.00 0.45 o
5 1 5 0.08 0.08 0.07 o
8 -1 -3 16.95 16.56 0.66 o
5 0 6 0.57 0.56 0.16 o
3 2 3 4.60 4.57 0.33 o
9 0 -2 0.00 0.00 0.08 o
6 1 4 39.38 39.14 1.22 o
8 1 0 0.44 0.43 0.12 o
4 2 2 11.26 11.28 0.50 o
5 -2 -1 9.23 9.34 0.47 o
7 0 4 18.50 18.67 0.72 o
4 1 6 0.62 0.64 0.14 o
2 2 4 48.95 49.47 1.75 o
2 -1 -8 5.46 5.75 0.42 o
5 -2 -2 0.65 0.67 0.13 o
5 2 0 9.60 9.82 0.55 o
1 -1 -8 30.30 31.35 1.25 o
2 0 8 1.38 1.42 0.19 o
1 -2 -5 0.50 0.50 0.12 o
4 -2 -4 18.93 19.06 0.78 o
8 -1 -4 0.45 0.46 0.14 o
3 -1 -8 3.81 3.89 0.33 o
2 -2 -5 0.01 0.01 0.01 o
9 0 0 2.88 2.91 0.24 o
0 2 5 0.39 0.39 0.08 o
8 0 -6 1.38 1.39 0.19 o
7 1 3 15.23 15.31 0.71 o
8 1 1 5.41 5.41 0.35 o
9 0 -4 0.58 0.58 0.16 o
0 1 8 4.23 4.22 0.40 o
5 -2 -3 0.04 0.04 0.03 o
5 2 1 0.56 0.56 0.09 o
7 -1 -6 0.08 0.08 0.07 o
6 0 -8 4.70 4.68 0.46 o
3 -2 -5 0.09 0.09 0.05 o
6 -1 -7 12.83 12.80 0.65 o
4 -1 -8 0.06 0.06 0.11 o
1 2 5 0.45 0.45 0.08 o
3 1 7 6.95 6.82 0.58 o
4 2 3 0.88 0.88 0.13 o
3 2 4 14.96 14.98 0.69 o
8 -1 -5 3.05 3.06 0.26 o
1 1 8 1.40 1.41 0.18 o
5 -2 -4 6.39 6.40 0.37 o
5 2 2 16.36 16.40 0.68 o
3 0 8 0.76 0.76 0.12 o
4 -2 -5 0.01 0.01 0.04 o
6 -2 -1 5.03 5.01 0.31 o
8 1 2 1.01 1.01 0.12 o
6 -2 -2 0.46 0.46 0.10 o
2 2 5 0.22 0.22 0.06 o
5 -1 -8 24.55 24.64 1.06 o
6 1 5 17.44 17.50 0.89 o
6 2 0 9.95 10.00 0.48 o
5 1 6 0.32 0.33 0.05 o
6 0 6 3.55 3.57 0.30 o
9 -1 -2 62.09 62.36 2.21 o
1 -2 -6 8.71 8.74 0.51 o
9 -1 -1 14.72 14.77 0.72 o
2 -2 -6 4.11 4.13 0.35 o
6 -2 -3 0.25 0.25 0.08 o
7 1 4 21.55 21.65 0.93 o
9 -1 -3 22.34 22.39 1.08 o
7 0 -8 10.01 10.08 0.54 o
0 2 6 7.79 7.84 0.43 o
9 0 2 4.67 4.71 0.31 o
2 1 8 0.06 0.06 0.05 o
7 -1 -7 1.18 1.20 0.21 o
3 -2 -6 25.77 26.03 1.11 o
6 2 1 0.09 0.09 0.03 o
4 1 7 8.59 8.79 0.50 o
9 1 0 22.39 22.84 0.88 o
4 2 4 32.27 32.56 1.28 o
8 -1 -6 1.45 1.48 0.23 o
5 -2 -5 2.74 2.76 0.23 o
8 0 4 0.28 0.28 0.07 o
10 0 -2 5.76 5.88 0.37 o
5 2 3 0.58 0.59 0.09 o
9 0 -6 1.05 1.06 0.16 o
9 -1 -4 0.53 0.55 0.07 o
2 -1 -9 0.27 0.28 0.06 o
1 2 6 11.05 11.22 0.73 o
3 2 5 0.35 0.35 0.09 o
6 -2 -4 3.51 3.54 0.35 o
6 -1 -8 1.65 1.67 0.18 o
1 -1 -9 14.12 14.25 1.54 o
3 -1 -9 2.94 2.94 0.44 o
8 1 3 17.87 17.98 1.34 o
4 -2 -6 0.31 0.31 0.11 o
4 0 8 1.90 1.91 0.22 o
10 0 -4 0.39 0.39 0.11 o
9 1 1 15.62 15.55 0.87 o
6 2 2 9.17 9.15 0.52 o
10 0 0 8.61 8.55 0.52 o
0 1 9 5.58 5.50 0.44 o
4 -1 -9 12.59 12.38 0.60 o
7 -2 -1 0.16 0.15 0.05 o
7 -2 -2 0.36 0.36 0.07 o
9 -1 -5 7.03 6.92 0.40 o
3 1 8 5.55 5.29 0.66 o
2 2 6 2.00 1.98 0.26 o
2 0 -10 7.71 7.60 0.57 o
3 0 -10 1.78 1.76 0.24 o
7 2 0 39.06 38.55 1.46 o
7 -2 -3 0.00 0.00 0.02 o
1 0 -10 0.01 0.00 0.02 o
6 -2 -5 1.96 1.94 0.17 o
6 1 6 0.95 0.93 0.12 o
8 0 -8 1.19 1.17 0.18 o
5 -2 -6 3.05 3.03 0.28 o
2 -2 -7 4.18 4.10 0.29 o
1 -2 -7 6.90 6.72 0.41 o
7 1 5 4.61 4.53 0.24 o
5 2 4 1.19 1.19 0.15 o
8 -1 -7 4.74 4.66 0.44 o
1 1 9 52.77 50.07 5.43 o
5 -1 -9 2.33 2.26 0.23 o
4 0 -10 10.19 9.99 0.42 o
4 2 5 1.02 1.01 0.11 o
7 0 6 0.02 0.02 0.01 o
7 -1 -8 35.06 34.77 1.51 o
5 1 7 3.08 3.04 0.26 o
3 -2 -7 0.80 0.80 0.11 o
9 1 2 12.46 12.37 0.56 o
0 2 7 8.50 8.45 0.48 o
0 0 10 1.39 1.39 0.23 o
7 2 1 2.81 2.81 0.22 o
6 2 3 3.44 3.45 0.23 o
7 -2 -4 8.76 8.81 0.53 o
8 1 4 4.12 4.17 0.29 o
10 -1 -2 1.70 1.72 0.16 o
9 -1 -6 9.47 9.65 0.49 o
3 2 6 10.67 10.83 0.54 o
10 -1 -3 2.94 3.01 0.25 o
10 -1 -1 5.73 5.84 0.32 o
5 0 -10 0.53 0.54 0.13 o
4 -2 -7 0.12 0.12 0.05 o
1 2 7 14.91 15.26 0.74 o
5 0 8 0.76 0.78 0.14 o
10 0 -6 2.84 2.90 0.31 o
4 1 8 0.07 0.07 0.04 o
2 1 9 3.08 3.16 0.27 o
6 -1 -9 0.12 0.12 0.11 o
1 0 10 9.07 9.26 0.58 o
10 -1 -4 0.07 0.07 0.04 o
6 -2 -6 32.16 32.48 1.42 o
10 0 2 1.45 1.47 0.20 o
10 1 0 1.98 2.03 0.21 o
7 2 2 2.55 2.58 0.20 o
9 0 4 3.26 3.31 0.29 o
7 -2 -5 0.65 0.65 0.11 o
11 0 -2 13.80 13.87 0.60 o
8 -2 -2 15.61 15.70 0.72 o
8 -2 -1 0.21 0.21 0.06 o
2 -1 -10 1.27 1.27 0.13 o
9 1 3 1.36 1.35 0.12 o
5 -2 -7 1.10 1.10 0.12 o
3 -1 -10 8.53 8.29 0.82 o
6 0 -10 0.72 0.71 0.18 o
2 2 7 6.07 5.99 0.35 o
5 2 5 0.22 0.22 0.05 o
8 -2 -3 1.70 1.68 0.16 o
1 -1 -10 7.33 7.10 0.47 o
9 0 -8 74.80 73.87 2.94 o
8 -1 -8 33.40 32.91 1.54 o
6 2 4 0.02 0.02 0.04 o
10 -1 -5 1.95 1.91 0.29 o
8 2 0 4.86 4.78 0.31 o
11 0 -4 0.00 0.00 0.01 o
10 1 1 48.51 47.38 2.15 o
4 -1 -10 0.00 0.00 0.08 o
9 -1 -7 0.90 0.88 0.13 o
4 2 6 0.10 0.10 0.03 o
7 1 6 0.30 0.30 0.08 o
2 -2 -8 2.38 2.33 0.27 o
2 0 10 137.62 135.52 5.44 o
1 -2 -8 7.53 7.37 0.46 o
6 1 7 5.16 5.10 0.29 o
0 1 10 36.21 35.29 2.42 o
11 0 0 11.91 11.82 0.58 o
8 -2 -4 0.01 0.01 0.01 o
3 1 9 0.59 0.59 0.08 o
3 -2 -8 0.05 0.05 0.05 o
7 -1 -9 5.69 5.70 0.35 o
8 1 5 4.41 4.42 0.31 o
7 2 3 0.21 0.21 0.06 o
8 2 1 15.73 15.83 0.69 o
0 2 8 8.80 9.04 0.54 o
1 3 0 12.60 12.80 0.56 o
0 3 1 2.36 2.40 0.17 o
7 -2 -6 15.55 15.62 0.81 o
8 0 6 0.15 0.15 0.07 o
5 -1 -10 1.13 1.16 0.16 o
1 -3 -1 1.88 1.91 0.16 o
6 -2 -7 41.54 41.74 1.63 o
1 3 1 0.92 0.93 0.10 o
4 -2 -8 4.95 4.99 0.32 o
5 1 8 0.04 0.04 0.03 o
3 2 7 0.24 0.24 0.06 o
7 0 -10 1.46 1.47 0.20 o
10 -1 -6 0.22 0.22 0.08 o
6 0 8 0.65 0.65 0.10 o
2 3 0 0.14 0.14 0.05 o
1 1 10 58.65 56.23 10.69 o
2 -3 -1 0.53 0.53 0.06 o
0 3 2 7.59 7.58 0.40 o
10 1 2 102.20 102.04 4.04 o
1 -3 -2 3.42 3.41 0.22 o
8 -2 -5 0.16 0.16 0.05 o
1 2 8 9.57 9.58 0.57 o
9 1 4 0.01 0.01 0.02 o
2 3 1 11.10 11.13 0.54 o
1 3 2 1.39 1.39 0.12 o
2 -3 -2 31.40 31.51 1.33 o
11 -1 -2 0.01 0.01 0.05 o
3 0 10 34.28 34.36 1.57 o
11 -1 -3 7.61 7.62 0.40 o
8 2 2 35.45 35.52 1.49 o
5 -2 -8 4.12 4.13 0.40 o
6 2 5 0.30 0.30 0.06 o
6 -1 -10 7.23 7.24 0.40 o
11 0 -6 10.11 10.12 0.59 o
11 -1 -1 0.34 0.34 0.07 o
3 -3 -1 0.29 0.29 0.04 o
5 2 6 0.02 0.02 0.04 o
3 3 0 4.79 4.79 0.26 o
9 -1 -8 1.29 1.29 0.16 o
1 -3 -3 5.41 5.40 0.30 o
9 -2 -2 2.11 2.11 0.20 o
0 3 3 14.50 14.48 0.72 o
11 -1 -4 0.61 0.61 0.12 o
2 3 2 1.91 1.91 0.16 o
4 1 9 28.18 28.02 1.68 o
9 -2 -1 2.59 2.58 0.19 o
8 -1 -9 84.67 84.61 3.81 o
7 2 4 0.05 0.05 0.02 o
3 -3 -2 1.20 1.20 0.12 o
9 -2 -3 4.70 4.70 0.30 o
2 -3 -3 22.64 22.63 1.12 o
10 0 -8 40.07 40.07 1.88 o
3 3 1 18.70 18.70 0.91 o
2 1 10 0.01 0.01 0.03 o
2 2 8 5.16 5.16 0.40 o
1 3 3 1.72 1.73 0.13 o
7 -2 -7 0.11 0.11 0.05 o
11 1 0 16.52 16.54 0.92 o
10 0 4 2.39 2.39 0.19 o
11 0 2 29.87 29.91 1.40 o
10 -1 -7 3.67 3.68 0.29 o
4 2 7 1.35 1.35 0.14 o
9 2 0 44.64 44.70 2.05 o