#------------------------------------------------------------------------------
#$Date: 2018-03-27 07:57:23 +0300 (Tue, 27 Mar 2018) $
#$Revision: 207125 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/06/2300632.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_2300632
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.1431
_cell_length_b                   4.4159
_cell_length_c                   6.7027
_exptl_crystal_F_000             48.00
_reflns_d_resolution_high        0.8439
_cod_data_source_file            gj5200sm090218_2_1sup3.hkl
_cod_data_source_block           sm090218_2_1
_shelx_title                     ' sm090218_2_1 in Pnma'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            17.03
_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 0 290.03 319.28 10.96 o
4 0 0 6.43 6.93 0.52 o
6 0 0 18.46 18.28 0.65 o
2 1 0 22.20 27.84 1.12 o
4 1 0 1.90 1.73 0.20 o
6 1 0 14.54 14.27 0.65 o
8 1 0 6.61 7.41 0.32 o
0 2 0 224.24 172.99 5.92 o
2 2 0 27.60 20.81 0.76 o
4 2 0 10.33 9.09 0.43 o
6 2 0 13.85 14.25 0.66 o
2 3 0 2.07 1.79 0.13 o
4 3 0 4.34 4.26 0.19 o
6 3 0 9.77 9.81 0.43 o
0 4 0 52.33 52.01 1.95 o
2 4 0 14.93 15.48 0.42 o
4 4 0 0.47 0.58 0.10 o
2 5 0 0.31 0.34 0.11 o
1 0 1 99.97 112.20 3.91 o
2 0 1 0.14 0.16 0.14 o
3 0 1 102.96 113.36 2.91 o
4 0 1 0.28 0.36 0.15 o
5 0 1 14.29 14.42 0.45 o
6 0 1 2.93 3.00 0.20 o
7 0 1 0.28 0.36 0.12 o
8 0 1 1.84 2.09 0.14 o
0 1 1 169.90 165.17 5.62 o
1 1 1 86.13 85.17 3.04 o
2 1 1 28.00 30.68 1.25 o
3 1 1 11.08 10.71 0.56 o
4 1 1 3.16 3.22 0.21 o
5 1 1 4.14 3.61 0.14 o
6 1 1 6.05 5.78 0.17 o
7 1 1 1.03 1.28 0.11 o
8 1 1 1.31 1.52 0.12 o
1 2 1 42.15 36.45 0.67 o
2 2 1 0.00 0.05 0.05 o
3 2 1 85.98 75.66 1.69 o
4 2 1 0.32 0.28 0.10 o
5 2 1 21.14 19.65 0.40 o
6 2 1 3.43 3.30 0.11 o
7 2 1 1.12 0.85 0.06 o
0 3 1 23.16 20.08 0.58 o
1 3 1 2.81 2.64 0.09 o
2 3 1 4.98 4.53 0.16 o
3 3 1 2.41 2.49 0.11 o
4 3 1 1.13 0.94 0.07 o
5 3 1 0.89 0.89 0.07 o
6 3 1 2.57 2.74 0.19 o
1 4 1 5.44 5.47 0.20 o
2 4 1 0.06 0.02 0.08 o
3 4 1 16.62 19.19 0.73 o
4 4 1 0.16 0.18 0.08 o
5 4 1 6.05 7.82 0.27 o
0 5 1 4.69 5.15 0.20 o
1 5 1 2.73 2.86 0.22 o
2 5 1 1.51 1.66 0.15 o
0 0 2 149.47 193.13 6.71 o
1 0 2 39.23 55.73 2.09 o
2 0 2 56.32 67.76 2.54 o
3 0 2 34.55 38.14 1.59 o
4 0 2 1.41 1.60 0.21 o
5 0 2 10.26 9.66 0.36 o
6 0 2 2.31 2.07 0.29 o
7 0 2 0.48 0.37 0.15 o
8 0 2 2.61 3.11 0.23 o
1 1 2 28.92 31.25 1.14 o
2 1 2 4.33 4.06 0.28 o
3 1 2 85.17 88.50 2.60 o
4 1 2 8.16 7.98 0.30 o
5 1 2 20.47 19.52 0.56 o
6 1 2 5.10 4.74 0.21 o
7 1 2 0.03 0.00 0.08 o
8 1 2 0.67 0.69 0.11 o
0 2 2 15.26 12.12 0.59 o
1 2 2 0.50 0.45 0.10 o
2 2 2 6.43 5.74 0.18 o
3 2 2 5.28 4.85 0.14 o
4 2 2 0.00 0.04 0.10 o
5 2 2 3.83 3.42 0.14 o
6 2 2 1.86 1.77 0.11 o
7 2 2 0.46 0.42 0.07 o
1 3 2 10.51 9.99 0.19 o
2 3 2 2.50 2.45 0.09 o
3 3 2 35.83 37.20 1.00 o
4 3 2 5.33 5.27 0.23 o
5 3 2 11.29 11.89 0.31 o
6 3 2 3.16 2.50 0.26 o
0 4 2 7.93 8.17 0.25 o
1 4 2 0.87 0.78 0.08 o
2 4 2 3.80 3.93 0.16 o
3 4 2 2.81 2.88 0.13 o
4 4 2 0.07 0.06 0.08 o
5 4 2 0.85 0.84 0.10 o
1 5 2 1.62 1.78 0.15 o
1 0 3 2.32 3.76 0.38 o
2 0 3 7.31 12.72 0.73 o
3 0 3 2.53 3.10 0.37 o
4 0 3 4.72 5.08 0.31 o
5 0 3 0.32 0.37 0.12 o
6 0 3 13.76 13.60 0.91 o
7 0 3 1.45 1.42 0.18 o
0 1 3 124.24 118.73 2.92 o
1 1 3 17.18 17.54 0.52 o
2 1 3 65.35 83.05 3.20 o
3 1 3 0.52 0.67 0.24 o
4 1 3 0.01 0.04 0.14 o
5 1 3 2.43 2.32 0.16 o
6 1 3 14.09 13.42 0.64 o
7 1 3 1.19 1.19 0.12 o
1 2 3 0.77 0.65 0.05 o
2 2 3 0.09 0.12 0.07 o
3 2 3 0.60 0.53 0.06 o
4 2 3 9.55 8.69 0.23 o
5 2 3 0.53 0.42 0.10 o
6 2 3 13.49 12.91 0.49 o
7 2 3 1.14 0.96 0.19 o
0 3 3 36.12 37.63 1.00 o
1 3 3 4.96 4.86 0.15 o
2 3 3 16.10 14.70 0.37 o
3 3 3 0.09 0.04 0.10 o
4 3 3 0.18 0.26 0.08 o
5 3 3 0.94 0.70 0.11 o
6 3 3 6.03 5.44 0.25 o
1 4 3 0.11 0.11 0.07 o
2 4 3 0.09 0.18 0.09 o
3 4 3 0.07 -0.03 0.11 o
4 4 3 2.97 3.22 0.21 o
0 0 4 36.94 42.21 1.82 o
1 0 4 33.64 37.98 1.71 o
2 0 4 9.60 10.72 0.38 o
4 0 4 2.87 2.72 0.23 o
5 0 4 0.28 0.28 0.12 o
6 0 4 5.31 4.68 0.30 o
7 0 4 3.73 4.29 0.25 o
1 1 4 2.52 2.14 0.66 o
2 1 4 10.84 12.95 0.87 o
3 1 4 25.15 25.77 0.81 o
4 1 4 1.67 1.65 0.35 o
5 1 4 19.50 17.30 1.14 o
6 1 4 1.30 1.43 0.12 o
7 1 4 2.11 2.34 0.10 o
0 2 4 18.14 16.78 0.39 o
1 2 4 6.27 6.02 0.12 o
2 2 4 4.11 3.52 0.11 o
3 2 4 6.54 6.26 0.18 o
4 2 4 2.08 2.09 0.13 o
5 2 4 0.00 0.09 0.07 o
6 2 4 3.31 2.97 0.13 o
1 3 4 2.35 2.39 0.16 o
2 3 4 2.88 2.70 0.16 o
3 3 4 14.59 14.08 0.58 o
4 3 4 0.37 0.45 0.10 o
5 3 4 10.63 12.70 0.54 o
0 4 4 4.97 6.38 0.35 o
1 4 4 5.99 7.08 0.36 o
2 4 4 1.19 1.08 0.15 o
3 4 4 2.82 2.38 0.18 o
1 0 5 7.71 7.45 0.31 o
2 0 5 11.28 11.47 0.41 o
3 0 5 25.95 28.11 1.95 o
4 0 5 15.10 16.50 1.39 o
5 0 5 6.98 7.76 0.40 o
6 0 5 3.63 4.10 0.24 o
0 1 5 7.99 7.76 0.39 o
1 1 5 0.03 0.03 0.06 o
2 1 5 8.02 8.20 0.20 o
3 1 5 3.94 4.03 0.30 o
4 1 5 2.33 2.48 0.15 o
5 1 5 2.22 2.35 0.15 o
6 1 5 0.30 0.21 0.10 o
1 2 5 5.80 5.13 0.14 o
2 2 5 10.28 8.86 0.56 o
3 2 5 19.78 16.65 0.56 o
4 2 5 13.50 12.32 0.53 o
5 2 5 6.02 4.80 0.23 o
0 3 5 3.44 4.17 0.29 o
1 3 5 0.06 -0.02 0.09 o
2 3 5 3.11 3.20 0.24 o
3 3 5 1.39 1.70 0.17 o
4 3 5 0.75 1.01 0.12 o
1 4 5 1.50 1.74 0.15 o
0 0 6 41.51 41.98 1.57 o
1 0 6 21.66 23.64 0.67 o
2 0 6 15.61 16.14 0.49 o
3 0 6 0.70 0.91 0.18 o
4 0 6 0.00 0.02 0.13 o
5 0 6 2.48 2.87 0.20 o
1 1 6 0.41 0.43 0.06 o
2 1 6 2.27 2.23 0.14 o
3 1 6 0.23 0.33 0.08 o
4 1 6 5.40 5.23 0.15 o
5 1 6 1.05 1.09 0.07 o
0 2 6 20.56 19.07 0.75 o
1 2 6 11.36 11.70 0.46 o
2 2 6 7.60 7.49 0.68 o
3 2 6 0.28 0.27 0.09 o
4 2 6 0.01 -0.01 0.06 o
1 3 6 0.08 0.15 0.08 o
2 3 6 1.60 1.73 0.16 o
1 0 7 1.45 1.50 0.12 o
2 0 7 3.43 3.91 0.25 o
3 0 7 6.44 6.46 0.32 o
4 0 7 1.59 1.73 0.14 o
0 1 7 3.69 3.60 0.17 o
1 1 7 18.10 17.22 0.33 o
2 1 7 0.38 0.40 0.06 o
3 1 7 2.42 2.33 0.11 o
1 2 7 1.21 1.36 0.13 o
2 2 7 2.10 1.50 0.09 o