#------------------------------------------------------------------------------
#$Date: 2018-03-27 07:57:23 +0300 (Tue, 27 Mar 2018) $
#$Revision: 207125 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/06/2300631.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_2300631
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.1374
_cell_length_b                   4.4172
_cell_length_c                   6.7029
_exptl_crystal_F_000             48.00
_reflns_d_resolution_high        0.8437
_cod_data_source_file            gj5200sm090218_1_1sup2.hkl
_cod_data_source_block           sm090218_1_1
_shelx_title                     ' sm090218_1_1 in Pnma'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            17.00
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-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
2 0 0 288.99 311.52 14.46 o
4 0 0 5.92 6.40 0.43 o
6 0 0 17.90 18.12 0.90 o
8 0 0 7.53 6.85 0.35 o
2 1 0 22.00 24.44 1.14 o
4 1 0 1.77 1.90 0.11 o
6 1 0 14.49 15.75 0.41 o
8 1 0 6.50 7.00 0.37 o
0 2 0 225.21 201.24 9.34 o
2 2 0 27.31 22.60 1.08 o
4 2 0 10.20 9.79 0.46 o
6 2 0 13.65 14.92 0.55 o
2 3 0 2.07 1.72 0.10 o
4 3 0 4.40 4.53 0.20 o
6 3 0 10.04 10.58 0.31 o
0 4 0 54.21 60.17 2.87 o
2 4 0 15.43 16.38 0.59 o
4 4 0 0.46 0.48 0.09 o
2 5 0 0.28 0.38 0.08 o
1 0 1 101.07 116.92 3.85 o
2 0 1 0.13 0.14 0.06 o
3 0 1 100.58 105.88 3.53 o
4 0 1 0.25 0.25 0.05 o
5 0 1 14.12 15.18 0.34 o
6 0 1 2.73 3.01 0.09 o
7 0 1 0.34 0.39 0.04 o
8 0 1 1.78 1.25 0.09 o
0 1 1 171.49 154.79 5.07 o
1 1 1 86.25 80.53 3.78 o
2 1 1 28.94 27.57 0.91 o
3 1 1 10.87 9.01 0.44 o
4 1 1 3.26 2.85 0.14 o
5 1 1 4.27 4.05 0.12 o
6 1 1 6.01 6.44 0.20 o
7 1 1 1.06 1.05 0.08 o
8 1 1 1.29 0.90 0.05 o
1 2 1 42.94 41.93 1.39 o
2 2 1 0.00 0.02 0.06 o
3 2 1 86.47 84.73 2.81 o
4 2 1 0.37 0.39 0.04 o
5 2 1 21.74 21.62 0.42 o
6 2 1 3.41 3.49 0.12 o
7 2 1 1.29 1.02 0.05 o
0 3 1 23.83 21.87 0.62 o
1 3 1 2.63 2.66 0.12 o
2 3 1 5.11 4.53 0.11 o
3 3 1 2.36 2.30 0.16 o
4 3 1 1.21 1.21 0.09 o
5 3 1 0.92 1.08 0.07 o
6 3 1 2.60 3.05 0.11 o
1 4 1 5.62 6.19 0.27 o
2 4 1 0.07 0.09 0.06 o
3 4 1 17.03 19.20 0.47 o
4 4 1 0.15 0.15 0.05 o
5 4 1 6.24 8.55 0.44 o
0 5 1 5.05 5.96 0.33 o
1 5 1 2.79 2.95 0.19 o
2 5 1 1.61 1.88 0.09 o
0 0 2 150.98 256.12 11.93 o
1 0 2 40.90 61.08 2.91 o
2 0 2 55.77 64.34 3.01 o
3 0 2 34.75 38.60 1.57 o
4 0 2 1.62 1.60 0.10 o
5 0 2 9.97 9.67 0.29 o
6 0 2 2.26 2.15 0.08 o
7 0 2 0.48 0.44 0.09 o
8 0 2 2.76 3.26 0.21 o
1 1 2 29.79 30.16 1.09 o
2 1 2 4.31 4.01 0.12 o
3 1 2 87.67 80.40 2.19 o
4 1 2 7.90 7.64 0.25 o
5 1 2 20.55 20.71 0.52 o
6 1 2 5.24 5.22 0.15 o
7 1 2 0.03 0.05 0.04 o
8 1 2 0.68 0.67 0.07 o
0 2 2 15.28 9.57 0.52 o
1 2 2 0.53 0.45 0.05 o
2 2 2 6.33 5.80 0.19 o
3 2 2 5.14 4.47 0.13 o
4 2 2 0.01 0.00 0.03 o
5 2 2 3.74 3.71 0.11 o
6 2 2 1.85 1.85 0.08 o
7 2 2 0.45 0.42 0.05 o
1 3 2 11.08 9.98 0.24 o
2 3 2 2.51 2.64 0.08 o
3 3 2 37.54 36.70 0.88 o
4 3 2 5.42 5.78 0.35 o
5 3 2 11.67 13.25 0.49 o
6 3 2 3.31 3.69 0.22 o
0 4 2 8.13 8.31 0.33 o
1 4 2 0.87 0.81 0.07 o
2 4 2 3.93 4.17 0.19 o
3 4 2 2.89 2.88 0.14 o
4 4 2 0.09 0.02 0.06 o
5 4 2 0.90 0.87 0.08 o
1 5 2 1.75 2.33 0.11 o
1 0 3 2.59 3.11 0.30 o
2 0 3 7.35 10.20 0.49 o
3 0 3 2.87 2.81 0.16 o
4 0 3 4.63 4.68 0.34 o
5 0 3 0.36 0.45 0.06 o
6 0 3 13.58 15.41 0.52 o
7 0 3 1.50 1.82 0.10 o
0 1 3 130.08 109.09 5.07 o
1 1 3 17.34 22.30 0.68 o
2 1 3 67.86 75.88 1.82 o
3 1 3 0.55 0.53 0.05 o
4 1 3 0.01 0.00 0.03 o
5 1 3 2.43 2.40 0.09 o
6 1 3 14.36 14.67 0.34 o
7 1 3 1.23 1.25 0.08 o
1 2 3 0.89 0.70 0.06 o
2 2 3 0.08 0.04 0.04 o
3 2 3 0.72 0.58 0.04 o
4 2 3 9.85 9.07 0.27 o
5 2 3 0.58 0.41 0.08 o
6 2 3 13.84 15.09 1.27 o
7 2 3 1.19 1.07 0.06 o
0 3 3 37.85 34.50 1.29 o
1 3 3 5.14 4.34 0.17 o
2 3 3 16.73 15.20 0.54 o
3 3 3 0.09 0.14 0.04 o
4 3 3 0.21 0.18 0.08 o
5 3 3 0.98 1.16 0.08 o
6 3 3 6.26 6.94 0.36 o
1 4 3 0.13 0.14 0.06 o
2 4 3 0.08 0.13 0.08 o
3 4 3 0.09 0.07 0.05 o
4 4 3 3.00 2.64 0.15 o
0 0 4 40.60 55.97 2.80 o
1 0 4 34.93 47.26 1.70 o
2 0 4 10.30 11.08 0.29 o
3 0 4 25.14 28.82 0.79 o
4 0 4 3.04 2.99 0.21 o
5 0 4 0.28 0.24 0.06 o
6 0 4 5.52 6.12 0.24 o
7 0 4 3.83 3.89 0.24 o
1 1 4 2.54 1.99 0.23 o
2 1 4 11.58 12.08 0.49 o
3 1 4 26.28 24.98 1.14 o
4 1 4 1.86 1.77 0.14 o
5 1 4 20.52 21.18 0.58 o
6 1 4 1.36 1.41 0.07 o
7 1 4 2.25 2.28 0.15 o
0 2 4 19.85 16.18 0.99 o
1 2 4 6.35 6.26 0.24 o
2 2 4 4.39 4.01 0.11 o
3 2 4 6.73 6.70 0.27 o
4 2 4 2.26 2.16 0.12 o
5 2 4 0.00 0.00 0.04 o
6 2 4 3.50 3.90 0.23 o
1 3 4 2.47 2.18 0.12 o
2 3 4 3.20 2.62 0.13 o
3 3 4 15.52 15.00 0.63 o
4 3 4 0.42 0.38 0.06 o
0 4 4 5.60 5.37 0.32 o
1 4 4 6.30 5.90 0.24 o
2 4 4 1.33 1.51 0.14 o
3 4 4 2.99 2.58 0.16 o
1 0 5 8.27 8.44 0.36 o
2 0 5 12.19 12.56 0.93 o
3 0 5 27.87 26.61 0.76 o
4 0 5 16.14 16.73 0.51 o
5 0 5 7.62 8.22 0.46 o
6 0 5 3.69 4.00 0.25 o
0 1 5 8.00 9.09 0.68 o
1 1 5 0.01 0.05 0.06 o
2 1 5 8.54 8.66 0.26 o
3 1 5 4.28 4.17 0.15 o
4 1 5 2.59 2.56 0.09 o
5 1 5 2.52 2.49 0.09 o
6 1 5 0.31 0.25 0.07 o
1 2 5 6.32 6.03 0.24 o
2 2 5 11.25 10.84 0.36 o
3 2 5 21.64 20.29 0.62 o
4 2 5 14.60 13.61 0.42 o
5 2 5 6.70 6.09 0.33 o
0 3 5 3.46 3.40 0.23 o
1 3 5 0.03 0.01 0.07 o
2 3 5 3.28 2.67 0.19 o
3 3 5 1.51 1.09 0.11 o
1 4 5 1.68 1.53 0.15 o
0 0 6 45.34 40.56 2.10 o
1 0 6 24.64 27.73 1.36 o
2 0 6 17.43 16.51 1.94 o
3 0 6 0.71 0.62 0.12 o
4 0 6 0.01 0.14 0.09 o
5 0 6 2.91 2.88 0.20 o
1 1 6 0.53 0.56 0.07 o
2 1 6 2.25 2.35 0.14 o
3 1 6 0.35 0.43 0.09 o
4 1 6 5.72 5.92 0.24 o
5 1 6 1.09 1.01 0.08 o
0 2 6 22.43 26.28 1.27 o
1 2 6 13.07 15.14 0.53 o
2 2 6 8.44 8.82 0.33 o
3 2 6 0.28 0.27 0.07 o
4 2 6 0.01 -0.03 0.03 o
1 3 6 0.11 0.09 0.04 o
2 3 6 1.66 1.27 0.11 o
1 0 7 1.50 1.98 0.12 o
2 0 7 4.33 5.05 0.31 o
3 0 7 6.92 7.20 0.41 o
4 0 7 1.96 1.78 0.14 o
0 1 7 4.64 5.45 0.46 o
1 1 7 20.52 23.61 0.58 o
2 1 7 0.52 0.49 0.04 o
3 1 7 2.68 2.97 0.14 o
1 2 7 1.29 1.10 0.06 o