#------------------------------------------------------------------------------
#$Date: 2019-11-13 07:36:56 +0200 (Wed, 13 Nov 2019) $
#$Revision: 227695 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/18/2021822.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_2021822
_cell_angle_alpha                84.684
_cell_angle_beta                 86.720
_cell_angle_gamma                70.992
_cell_length_a                   5.7639
_cell_length_b                   5.9218
_cell_length_c                   5.9806
_exptl_crystal_F_000             106.00
_reflns_d_resolution_high        0.8018
_cod_data_source_file            lg3249MgCl2_6H2OIIsup3.hkl
_cod_data_source_block           MgCl2_6H2OII
_shelx_title                     ' Mg Cl2 O6'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            35.12
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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 3 0 6.75 5.87 0.20 o
0 3 0 299.67 327.85 14.24 o
1 3 0 21.46 28.68 0.22 o
-1 4 0 97.69 86.29 0.79 o
1 4 0 0.75 0.32 0.09 o
-1 5 0 2.67 4.69 0.27 o
1 5 0 131.46 130.51 4.25 o
2 5 0 30.80 33.78 0.85 o
3 5 0 15.30 22.35 0.41 o
4 5 0 213.92 192.57 1.33 o
-1 6 0 1.25 0.90 0.19 o
1 6 0 12.22 12.34 0.34 o
3 6 0 50.25 50.98 0.67 o
4 6 0 147.75 188.84 1.38 o
5 6 0 2.30 2.46 0.23 o
1 7 0 8.51 7.31 0.32 o
2 7 0 19.92 19.13 1.03 o
3 7 0 18.16 19.23 0.49 o
4 7 0 17.27 20.18 0.50 o
-3 -7 1 10.52 10.26 0.35 o
-1 -7 1 45.37 33.08 0.62 o
-5 -6 1 51.22 62.10 0.82 o
-4 -6 1 37.66 37.45 0.56 o
-3 -6 1 16.08 23.44 0.42 o
-4 -5 1 21.49 16.16 0.37 o
-3 -5 1 59.73 69.16 0.63 o
-2 -5 1 53.44 41.26 0.46 o
-1 -5 1 5.59 6.68 0.21 o
0 -5 1 108.10 70.44 0.65 o
-3 -4 1 1.04 0.99 0.11 o
-2 -4 1 197.64 229.77 0.92 o
0 -4 1 392.88 380.96 1.31 o
1 -4 1 46.88 41.54 0.50 o
0 -3 1 269.87 284.29 0.88 o
1 -3 1 235.08 260.24 1.17 o
0 -2 1 321.29 341.64 0.72 o
0 0 1 6.84 9.03 0.07 o
0 1 1 108.14 116.80 1.63 o
1 1 1 544.07 409.25 4.34 o
-1 2 1 568.24 575.98 1.72 o
2 2 1 299.83 329.55 1.14 o
-1 3 1 562.08 521.19 2.01 o
0 3 1 16.27 17.10 0.53 o
1 3 1 32.17 34.90 1.46 o
-2 4 1 251.76 236.14 1.63 o
-1 4 1 73.89 66.80 0.75 o
1 4 1 733.04 733.24 4.81 o
2 4 1 264.09 307.48 2.82 o
3 4 1 24.69 29.86 0.48 o
-2 5 1 4.25 5.58 0.31 o
-1 5 1 12.80 8.98 0.33 o
0 5 1 94.16 94.70 0.89 o
1 5 1 3.59 2.65 0.18 o
2 5 1 1.31 1.29 0.15 o
3 5 1 222.84 244.55 1.49 o
-1 6 1 65.18 61.25 0.87 o
0 6 1 3.82 5.94 0.30 o
1 6 1 1.88 2.77 0.16 o
2 6 1 87.34 91.86 1.70 o
3 6 1 3.42 3.14 0.22 o
1 7 1 63.00 68.02 0.99 o
2 7 1 3.71 4.25 0.22 o
3 7 1 4.78 6.84 0.35 o
4 7 1 71.74 96.66 1.12 o
-4 -6 2 4.85 3.27 0.18 o
-3 -6 2 215.06 266.28 1.81 o
-3 -5 2 6.26 5.28 0.17 o
-2 -5 2 14.34 12.80 0.23 o
1 -5 2 95.44 102.24 0.85 o
-3 -4 2 179.10 214.04 0.98 o
-2 -4 2 65.27 79.30 0.45 o
0 -4 2 1.29 1.53 0.08 o
1 -4 2 65.58 73.52 0.63 o
0 -3 2 155.95 136.72 0.50 o
1 -3 2 181.17 176.30 1.00 o
-1 1 2 137.95 152.75 0.77 o
0 1 2 390.67 356.51 3.24 o
-2 2 2 49.99 36.98 0.54 o
-1 2 2 1233.51 990.70 2.60 o
1 2 2 84.93 97.81 0.43 o
2 2 2 59.85 48.64 0.49 o
-2 3 2 152.30 126.45 1.09 o
2 3 2 25.34 35.80 0.32 o
3 3 2 2.42 1.88 0.16 o
-1 4 2 66.75 49.43 0.69 o
1 4 2 60.36 71.46 1.44 o
2 4 2 15.21 21.07 0.42 o
3 4 2 344.94 362.65 1.75 o
-2 5 2 6.50 7.42 0.39 o
-1 5 2 170.91 191.59 1.54 o
0 5 2 2.33 2.66 0.22 o
1 5 2 11.55 7.90 0.41 o
2 5 2 211.35 257.77 1.06 o
3 5 2 36.62 40.29 0.61 o
-1 6 2 40.87 39.73 0.78 o
2 6 2 3.24 3.80 0.18 o
3 6 2 42.57 57.39 1.44 o
3 7 2 102.20 125.68 1.62 o
4 7 2 3.37 4.28 0.33 o
-4 -6 3 67.17 76.15 1.14 o
-3 -5 3 0.06 0.11 0.03 o
-2 -3 3 0.61 0.32 0.02 o
1 -3 3 255.77 252.73 1.17 o
-1 -1 3 128.22 122.22 0.43 o
0 -1 3 521.63 529.79 0.91 o
-2 0 3 53.79 51.23 0.52 o
-1 0 3 26.63 26.96 0.30 o
2 0 3 414.19 410.09 1.44 o
-2 1 3 160.31 144.49 0.96 o
-1 1 3 63.45 72.00 0.57 o
0 1 3 40.01 30.37 0.33 o
2 1 3 169.37 215.03 1.01 o
-2 2 3 5.62 3.32 0.22 o
-1 2 3 233.61 208.82 1.11 o
0 2 3 400.85 414.98 8.05 o
1 2 3 551.36 532.68 7.58 o
2 2 3 108.68 115.63 0.80 o
-2 3 3 31.50 36.78 0.63 o
-1 3 3 82.84 84.42 0.82 o
1 3 3 216.05 235.41 0.84 o
2 3 3 150.34 141.26 0.70 o
3 3 3 704.09 696.77 2.38 o
-2 4 3 134.50 127.48 1.28 o
-1 4 3 348.85 355.31 2.07 o
0 4 3 95.01 91.99 3.68 o
1 4 3 27.87 28.84 0.96 o
3 4 3 6.58 6.34 0.28 o
-2 5 3 70.19 56.71 0.95 o
-1 5 3 1.32 1.72 0.23 o
0 5 3 31.18 36.10 0.89 o
1 5 3 133.43 151.02 3.62 o
2 5 3 31.33 34.41 3.05 o
3 5 3 2.21 2.80 0.17 o
4 5 3 120.17 140.28 1.37 o
0 6 3 68.17 63.75 0.97 o
1 6 3 0.02 0.31 0.10 o
2 6 3 9.40 5.76 0.32 o
3 6 3 49.50 48.41 0.57 o
2 7 3 55.81 67.15 2.51 o
-2 -2 4 1.11 2.08 0.07 o
-2 -1 4 4.54 5.78 0.16 o
2 -1 4 373.79 343.86 2.01 o
-2 0 4 705.43 660.30 2.26 o
-1 0 4 97.80 75.38 0.54 o
1 0 4 166.84 186.01 0.81 o
-2 1 4 3.26 3.48 0.19 o
-1 1 4 28.70 26.80 0.41 o
2 1 4 261.09 277.14 1.24 o
3 1 4 2.77 3.24 0.19 o
-2 2 4 166.88 155.09 1.21 o
-1 2 4 43.11 47.97 0.60 o
2 2 4 133.88 161.26 1.01 o
3 2 4 22.58 17.70 0.41 o
-2 3 4 76.51 85.45 0.98 o
-1 3 4 22.36 25.36 0.49 o
0 3 4 45.49 51.70 0.58 o
1 3 4 114.70 117.51 0.89 o
2 3 4 156.22 177.44 0.82 o
3 3 4 1.94 3.13 0.22 o
-2 4 4 16.02 17.60 0.52 o
1 4 4 32.95 26.50 0.83 o
2 4 4 40.18 45.82 3.02 o
3 4 4 108.44 75.01 0.90 o
-2 5 4 11.74 17.06 0.57 o
-1 5 4 44.59 42.56 0.80 o
0 5 4 25.25 31.53 1.35 o
2 5 4 87.05 92.60 1.15 o
3 5 4 121.88 152.83 1.41 o
4 5 4 43.76 40.45 0.76 o
0 6 4 58.91 65.20 1.00 o
1 6 4 7.19 8.09 0.29 o
3 6 4 3.06 4.26 0.24 o
4 6 4 3.99 4.84 0.35 o
-3 -2 5 15.63 9.56 0.21 o
-2 -1 5 289.71 257.24 1.20 o
1 -1 5 132.61 156.93 0.71 o
-2 0 5 35.67 35.19 0.48 o
1 0 5 11.89 6.75 0.19 o
3 0 5 201.85 219.71 2.11 o
-1 1 5 201.48 173.06 1.04 o
0 1 5 2.50 1.41 0.14 o
1 1 5 3.34 4.36 0.15 o
2 1 5 160.25 174.19 1.13 o
3 2 5 47.64 55.66 0.75 o
4 2 5 113.29 141.45 1.44 o
-1 3 5 1.63 2.02 0.20 o
0 3 5 285.06 289.44 2.32 o
1 3 5 10.46 10.76 0.26 o
2 3 5 131.63 149.11 0.84 o
3 3 5 85.85 71.08 0.89 o
4 3 5 101.44 76.58 1.01 o
-2 4 5 50.30 41.24 0.85 o
-1 4 5 109.60 118.41 1.29 o
0 4 5 91.77 86.41 1.90 o
1 4 5 10.24 12.30 0.29 o
2 4 5 39.01 44.79 0.55 o
3 4 5 17.18 16.18 0.47 o
-1 5 5 2.89 1.78 0.27 o
0 5 5 21.58 23.03 0.60 o
1 5 5 73.70 75.87 2.17 o
2 5 5 83.19 91.42 1.71 o
3 5 5 8.68 8.24 0.44 o
4 5 5 2.70 2.39 0.30 o
2 -2 6 7.34 5.44 0.14 o
-2 -1 6 18.45 15.06 0.27 o
1 -1 6 20.01 12.18 0.23 o
2 0 6 172.17 173.97 1.11 o
3 0 6 0.59 0.91 0.20 o
-2 1 6 125.92 114.78 1.17 o
-1 1 6 41.72 31.33 0.50 o
0 1 6 21.76 18.65 0.31 o
1 1 6 253.34 255.18 1.85 o
2 1 6 31.82 32.22 0.52 o
4 1 6 28.56 29.55 0.73 o
-1 2 6 6.69 7.88 0.32 o
0 2 6 44.24 48.04 2.49 o
1 2 6 0.51 0.53 0.15 o
3 2 6 143.15 145.95 1.32 o
4 2 6 10.04 11.48 0.43 o
-1 3 6 119.06 109.28 1.16 o
0 3 6 2.79 3.42 0.25 o
1 3 6 12.71 10.85 0.29 o
2 3 6 35.40 34.35 0.45 o
3 3 6 2.20 1.20 0.21 o
4 3 6 1.06 1.85 0.25 o
0 4 6 1.16 0.98 0.21 o
1 4 6 95.45 99.26 0.96 o
2 4 6 0.81 1.34 0.22 o
3 4 6 18.02 17.91 0.53 o
-2 0 7 19.67 12.43 0.33 o
1 0 7 76.74 64.65 1.06 o
2 0 7 10.84 7.01 0.26 o
-1 1 7 3.35 4.89 0.26 o
2 1 7 17.21 17.08 0.42 o
-1 2 7 50.51 41.37 0.79 o
0 2 7 19.64 15.78 0.43 o
1 2 7 2.58 4.16 0.45 o
2 2 7 107.26 120.12 1.14 o
1 3 7 120.50 124.37 5.04 o
2 3 7 0.82 0.32 0.10 o