#------------------------------------------------------------------------------
#$Date: 2023-09-14 04:39:52 +0300 (Thu, 14 Sep 2023) $
#$Revision: 286336 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/22/2312284.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_2312284
_cell_angle_alpha                90.000
_cell_angle_beta                 119.475
_cell_angle_gamma                90.000
_cell_length_a                   11.4026
_cell_length_b                   11.8825
_cell_length_c                   10.9052
_exptl_crystal_F_000             632.00
_reflns_d_resolution_high        0.8027
_cod_data_source_file            ne5013NaCl_13H2Osup2.hkl
_cod_data_source_block           NaCl_13H2O
_shelx_title                     ' New structure'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            108.19
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
1 3 0 44.59 42.94 1.61 o
3 3 0 1271.27 1340.38 25.22 o
5 3 0 1471.88 1402.36 21.25 o
4 4 0 771.45 793.61 16.47 o
6 4 0 7985.12 7685.57 111.75 o
8 4 0 51.37 67.65 2.55 o
3 5 0 2618.84 2916.74 30.18 o
5 5 0 633.46 584.38 19.71 o
9 5 0 148.47 138.71 4.05 o
2 6 0 6415.36 6830.87 99.07 o
4 6 0 78.49 93.57 1.66 o
6 6 0 2182.06 2014.37 18.24 o
8 6 0 475.83 487.03 8.37 o
10 6 0 744.90 670.34 22.71 o
5 7 0 923.39 911.14 27.31 o
7 7 0 1113.18 1164.09 11.89 o
9 7 0 176.90 147.80 3.85 o
4 8 0 231.32 272.92 14.81 o
6 8 0 272.81 236.15 5.61 o
8 8 0 582.94 549.81 9.28 o
10 8 0 224.90 215.80 8.06 o
7 9 0 730.31 688.18 11.24 o
4 10 0 298.42 300.82 4.53 o
5 11 0 196.72 227.34 4.93 o
6 12 0 26.20 25.44 2.32 o
-4 2 1 427.47 487.15 6.30 o
2 2 1 13.57 6.31 0.32 o
-1 3 1 1240.81 1094.61 54.69 o
1 3 1 9.56 11.09 0.35 o
-8 4 1 36.68 34.86 1.78 o
-6 4 1 1706.76 1747.93 26.40 o
4 4 1 882.38 815.39 12.46 o
-9 5 1 281.08 277.04 6.00 o
-7 5 1 414.81 383.33 5.37 o
-5 5 1 823.35 902.91 12.34 o
-3 5 1 5686.42 5265.65 54.17 o
1 5 1 20.00 25.28 0.91 o
3 5 1 3466.03 3159.00 131.83 o
5 5 1 369.13 429.81 7.15 o
7 5 1 370.06 366.02 5.26 o
9 5 1 164.87 149.40 3.89 o
-10 6 1 20.72 22.13 1.89 o
-8 6 1 31.51 43.86 2.23 o
-6 6 1 21.04 31.47 1.17 o
-4 6 1 217.82 236.21 4.32 o
-2 6 1 132.90 124.30 2.81 o
2 6 1 677.40 740.20 11.36 o
4 6 1 902.04 966.88 25.57 o
6 6 1 334.34 271.90 4.05 o
8 6 1 320.33 333.58 6.22 o
-11 7 1 1.11 6.44 1.64 o
-9 7 1 676.59 762.32 12.61 o
-7 7 1 114.26 112.24 2.19 o
-5 7 1 958.12 1129.74 60.98 o
-3 7 1 34.18 37.67 1.58 o
3 7 1 8281.75 8637.76 70.26 o
5 7 1 1342.91 1215.08 11.40 o
7 7 1 649.13 586.61 9.46 o
-10 8 1 1.77 8.73 2.11 o
-8 8 1 8.33 15.15 1.57 o
-6 8 1 866.88 908.18 34.55 o
-4 8 1 1331.74 1356.88 32.35 o
2 8 1 16.59 19.25 1.21 o
4 8 1 2.75 5.63 1.09 o
6 8 1 152.45 138.01 3.24 o
-9 9 1 15.44 30.44 2.52 o
-7 9 1 360.09 400.70 11.40 o
-5 9 1 212.88 201.22 2.67 o
-3 9 1 5215.35 5166.59 43.97 o
-8 10 1 178.67 150.14 5.98 o
-6 10 1 317.82 295.89 24.05 o
4 10 1 64.24 60.19 2.14 o
-5 11 1 16.24 24.83 1.78 o
3 11 1 80.01 70.06 2.49 o
5 11 1 52.40 58.20 2.28 o
0 0 2 190.10 183.48 3.12 o
-5 3 2 340.43 373.64 7.10 o
-3 3 2 128.34 158.38 2.13 o
-1 3 2 980.15 834.83 42.61 o
3 3 2 7208.55 7265.32 104.93 o
-8 4 2 548.50 478.40 6.58 o
-6 4 2 4064.00 4187.57 105.75 o
-4 4 2 6879.97 7101.50 127.94 o
6 4 2 996.05 1043.75 10.25 o
-9 5 2 1965.91 1965.63 19.26 o
-3 5 2 782.41 875.99 9.69 o
3 5 2 4763.48 4988.26 72.23 o
5 5 2 9.28 9.90 0.97 o
7 5 2 30.96 35.54 1.70 o
-10 6 2 1084.13 1221.75 19.09 o
-8 6 2 133.17 131.08 3.48 o
-6 6 2 1912.19 2140.82 32.33 o
-4 6 2 1240.83 1088.93 16.14 o
-2 6 2 548.06 471.19 8.01 o
4 6 2 1069.47 1211.11 18.15 o
6 6 2 1370.77 1226.67 11.49 o
8 6 2 1106.87 1237.88 18.40 o
-11 7 2 92.57 69.68 3.77 o
-9 7 2 1285.80 1402.01 21.36 o
-7 7 2 462.78 465.70 31.65 o
-5 7 2 129.85 125.98 2.33 o
1 7 2 984.41 938.47 14.20 o
3 7 2 685.62 590.41 9.21 o
5 7 2 281.27 268.74 3.54 o
7 7 2 8.76 3.98 1.03 o
-8 8 2 255.79 301.54 4.34 o
-6 8 2 2925.77 2903.56 26.47 o
-4 8 2 246.36 238.24 3.02 o
2 8 2 21.13 12.97 0.80 o
4 8 2 77.39 63.89 1.73 o
-9 9 2 165.61 131.69 5.63 o
-7 9 2 42.17 49.61 4.11 o
-5 9 2 43.53 34.78 1.46 o
3 9 2 747.00 646.62 6.69 o
-6 10 2 160.69 138.00 5.32 o
-4 10 2 3942.60 3688.94 32.68 o
2 10 2 353.39 294.06 4.07 o
4 10 2 1965.71 2150.91 30.25 o
-9 11 2 494.99 460.66 36.64 o
-7 11 2 10.32 19.58 2.23 o
-5 11 2 4.95 11.09 1.59 o
3 11 2 1430.97 1475.20 21.36 o
-8 12 2 283.33 307.39 9.50 o
-6 12 2 756.54 750.24 25.48 o
4 12 2 54.30 49.69 2.47 o
-4 0 3 891.58 755.42 44.54 o
0 0 3 4613.88 4544.62 65.78 o
-1 1 3 1148.72 1030.14 11.26 o
-6 2 3 11.39 24.26 0.95 o
-7 3 3 1752.68 1780.32 27.23 o
-5 3 3 1877.65 1921.67 20.35 o
-3 3 3 31.13 23.49 0.77 o
3 3 3 409.00 356.46 5.66 o
-6 4 3 1251.23 1348.40 14.74 o
4 4 3 280.42 296.53 4.93 o
6 4 3 1160.93 1110.72 10.72 o
-5 5 3 1559.55 1416.94 96.93 o
-3 5 3 76.74 85.34 1.69 o
3 5 3 240.10 259.90 4.08 o
-12 6 3 38.86 20.96 2.27 o
-10 6 3 51.05 55.62 3.14 o
-6 6 3 830.59 902.39 42.37 o
-4 6 3 433.86 431.67 6.42 o
-2 6 3 487.55 528.97 9.10 o
-11 7 3 146.42 169.82 6.94 o
-9 7 3 26.69 20.20 1.94 o
-7 7 3 4358.86 4106.66 25.38 o
-5 7 3 3107.80 3371.03 35.53 o
-3 7 3 15.31 12.05 3.73 o
1 7 3 4411.36 4756.77 68.81 o
-10 8 3 52.93 72.77 3.83 o
-8 8 3 79.23 88.29 2.66 o
-6 8 3 8.57 9.45 1.05 o
-4 8 3 195.18 159.71 6.95 o
2 8 3 2.96 2.14 0.52 o
-7 9 3 26.78 32.07 1.50 o
-5 9 3 12.33 5.09 1.44 o
-10 10 3 23.48 25.24 2.98 o
-8 10 3 63.34 77.35 2.96 o
-6 10 3 127.20 115.26 5.40 o
2 10 3 90.51 78.11 2.06 o
-7 11 3 25.63 22.33 3.44 o
-5 11 3 38.01 26.03 2.34 o
3 11 3 30.49 34.60 1.44 o
-6 12 3 704.55 715.08 24.41 o
0 0 4 4411.19 4650.18 67.48 o
-1 1 4 3948.42 4174.46 44.70 o
-7 3 4 17.49 20.04 1.35 o
-5 3 4 2050.18 2132.48 22.55 o
-8 4 4 5692.21 5501.57 17.89 o
-6 4 4 154.47 176.88 2.83 o
-4 4 4 2795.65 2673.44 28.04 o
4 4 4 6517.37 6541.43 10.56 o
-9 5 4 97.42 81.94 2.97 o
-7 5 4 106.86 130.62 2.23 o
-3 5 4 6105.94 5372.87 232.90 o
5 5 4 84.17 60.38 1.31 o
-12 6 4 18.93 15.72 2.14 o
-10 6 4 58.56 68.41 3.42 o
-6 6 4 2553.41 2655.67 95.69 o
-4 6 4 11704.97 12277.08 273.36 o
-2 6 4 276.96 302.67 5.95 o
-3 7 4 1052.68 1001.95 16.27 o
-10 8 4 30.16 51.51 4.04 o
-8 8 4 1577.30 1572.07 23.82 o
-6 8 4 162.50 149.72 2.67 o
-11 9 4 183.43 183.65 6.61 o
-9 9 4 52.90 65.76 2.20 o
-7 9 4 5.78 6.71 1.31 o
-5 9 4 396.99 428.43 17.81 o
-10 10 4 1198.38 1230.93 36.86 o
-8 10 4 786.17 870.88 20.87 o
-6 10 4 837.54 853.41 64.27 o
-9 11 4 61.46 39.33 2.69 o
-7 11 4 72.73 68.69 15.91 o
-8 12 4 278.75 294.06 9.37 o
-5 1 5 12.35 11.00 0.59 o
-3 1 5 3622.07 3764.50 39.57 o
-1 1 5 5193.05 4781.34 69.94 o
-8 2 5 21.95 9.73 1.36 o
-4 2 5 1712.05 1690.26 18.49 o
-3 3 5 227.87 276.68 4.78 o
-8 4 5 579.19 581.73 10.59 o
4 4 5 975.08 984.70 8.79 o
-9 5 5 331.11 260.77 16.01 o
-7 5 5 1125.82 1053.05 8.18 o
-5 5 5 85.32 81.50 1.87 o
-10 6 5 231.65 228.09 4.17 o
-8 6 5 223.41 216.99 5.46 o
-6 6 5 12.87 9.52 1.12 o
-4 6 5 596.42 601.44 24.24 o
-11 7 5 79.23 95.10 4.73 o
-9 7 5 61.13 77.63 2.33 o
-7 7 5 98.53 103.26 2.20 o
-5 7 5 11.77 14.87 2.22 o
-3 7 5 1856.97 2093.54 19.99 o
-8 8 5 31.59 43.51 1.90 o
-6 8 5 598.41 580.01 30.49 o
-11 9 5 155.75 172.81 6.04 o
-9 9 5 560.21 622.84 15.26 o
-7 9 5 573.83 616.45 18.05 o
-10 10 5 321.25 314.05 7.10 o
-8 10 5 54.42 80.04 3.04 o
-6 10 5 9.74 7.77 2.27 o
-9 11 5 228.70 218.33 5.35 o
-6 0 6 8395.14 8597.60 159.02 o
-4 0 6 993.37 966.29 62.74 o
-2 0 6 7427.04 7707.56 256.80 o
-5 1 6 1882.48 2115.89 22.46 o
-3 1 6 165.24 186.27 1.85 o
-4 2 6 4691.11 4481.86 42.29 o
-2 2 6 1431.91 1329.48 10.30 o
-1 3 6 1745.58 1704.56 43.50 o
-2 4 6 6258.60 6361.47 181.95 o
-3 5 6 367.33 313.91 17.72 o
-10 6 6 13.97 14.18 1.55 o
-8 6 6 577.28 552.69 5.60 o
-9 7 6 32.28 31.49 1.84 o
-7 7 6 1896.87 2045.51 21.79 o
-5 7 6 804.27 789.75 14.01 o
-10 8 6 29.07 28.80 1.90 o
-8 8 6 13.08 19.07 1.67 o
-4 8 6 103.79 109.40 3.36 o
-11 9 6 31.23 22.06 8.08 o
-5 9 6 1082.67 1186.29 19.05 o
-10 10 6 15.83 19.73 1.90 o
-6 10 6 1553.28 1445.80 22.50 o
-9 11 6 55.51 52.55 2.58 o
-6 0 7 10.26 13.49 1.01 o
-4 0 7 2229.52 2089.23 36.68 o
-2 0 7 100.29 125.85 2.04 o
-5 1 7 547.97 642.62 8.62 o
-3 1 7 2435.36 2693.40 35.26 o
-1 1 7 93.12 83.67 11.21 o
-6 2 7 164.22 124.89 3.93 o
-4 2 7 1405.99 1278.03 24.41 o
-2 2 7 542.09 527.26 28.86 o
0 2 7 7.95 10.52 0.75 o
-5 3 7 2706.77 2981.66 69.14 o
-3 3 7 6230.02 6467.27 121.52 o
-4 4 7 209.86 205.95 3.69 o
-2 4 7 139.23 118.77 2.52 o
-3 7 7 1352.23 1219.80 79.76 o
-7 9 7 23.80 24.34 1.75 o
-10 10 7 262.59 322.08 10.51 o
-8 10 7 58.92 34.94 2.21 o
-6 10 7 17.27 24.46 2.39 o
-8 0 8 3194.93 3099.37 28.47 o
-6 0 8 3416.26 3747.75 142.86 o
-4 0 8 4695.94 5152.30 133.46 o
-2 0 8 980.90 881.64 9.12 o
-7 1 8 72.54 60.07 1.36 o
-5 1 8 280.72 252.11 5.36 o
-3 1 8 24.46 23.66 0.91 o
-4 2 8 225.48 180.68 5.66 o
-2 2 8 55.33 41.12 3.52 o
-4 4 8 2088.77 2023.68 45.24 o
-5 5 8 259.94 205.86 11.24 o
-4 6 8 691.29 811.58 23.16 o
-3 7 8 30.66 35.09 3.36 o
-4 8 8 863.69 790.21 8.80 o
-8 0 9 237.02 218.59 3.46 o
-6 0 9 145.52 137.13 2.40 o
-4 0 9 259.07 306.22 4.72 o
-2 0 9 1916.77 1783.09 16.52 o
-9 1 9 8.36 6.33 1.98 o
-7 1 9 1532.76 1562.53 9.23 o
-5 1 9 10.90 13.68 3.36 o
-3 1 9 559.14 503.86 4.26 o
-6 2 9 460.74 493.38 9.36 o
-4 2 9 339.05 383.93 11.55 o
0 2 9 6.08 2.72 0.72 o
-7 3 9 25.86 30.27 4.12 o
-5 3 9 1180.76 1085.03 24.19 o
-6 4 9 580.11 655.50 9.99 o
-9 5 9 5.24 6.24 1.91 o
-5 5 9 123.05 113.24 2.46 o
-10 6 9 26.52 21.73 3.34 o
-6 6 9 377.22 371.76 7.59 o
-4 6 9 280.26 277.77 8.24 o
-5 7 9 8.18 5.56 0.95 o
-4 8 9 76.58 87.53 6.55 o
-9 9 9 28.43 13.88 2.07 o
-5 9 9 324.90 358.01 13.35 o
-8 0 10 839.25 730.46 12.33 o
-2 0 10 228.10 221.54 4.64 o
-7 1 10 268.40 278.98 3.60 o
-3 1 10 294.23 285.05 8.10 o
-8 2 10 854.50 830.85 25.65 o
-7 3 10 32.90 27.22 1.25 o
-5 3 10 2089.57 2139.24 28.43 o
-6 4 10 139.03 106.24 2.00 o
-4 4 10 64.86 70.64 6.94 o
-11 5 10 24.87 25.92 3.62 o
-7 5 10 83.21 103.58 2.13 o
-6 6 10 54.79 68.88 2.48 o
-5 7 10 384.30 420.94 9.84 o
-6 8 10 74.86 92.99 2.99 o
-8 0 11 561.87 517.79 6.81 o
-6 0 11 229.79 276.70 4.19 o
-4 0 11 6.73 7.44 1.36 o
-9 1 11 14.81 5.83 1.70 o
-7 1 11 33.95 47.86 1.35 o
-5 1 11 4.85 5.89 1.65 o
-3 1 11 84.49 67.96 16.86 o
-10 2 11 27.82 36.64 3.69 o
-8 2 11 62.42 67.95 1.80 o
-6 2 11 485.22 505.96 10.92 o
-4 2 11 101.98 108.12 7.35 o
-9 3 11 13.78 23.26 1.71 o
-7 3 11 715.27 713.66 11.18 o
-5 3 11 1535.95 1496.11 107.03 o
-8 4 11 93.19 92.00 2.10 o
-6 4 11 124.76 139.32 3.76 o
-7 5 11 73.87 54.92 1.93 o
-5 5 11 50.86 22.62 10.56 o
-6 6 11 125.61 142.82 4.12 o
-9 7 11 10.55 8.66 2.29 o
-7 7 11 83.86 89.71 11.61 o
-5 7 11 19.80 12.66 2.25 o
-6 8 11 351.47 322.97 44.24 o
-10 0 12 76.80 53.28 3.59 o
-6 0 12 248.16 199.11 5.48 o
-9 1 12 572.44 593.37 22.68 o
-7 1 12 863.06 954.63 11.24 o
-5 1 12 34.59 33.11 1.65 o
-8 2 12 122.80 114.28 3.05 o
-6 2 12 310.11 304.36 6.41 o
-9 3 12 343.37 353.53 18.80 o
-7 3 12 97.14 109.88 2.93 o
-5 3 12 56.68 43.90 2.85 o
-7 5 12 341.28 306.08 9.00 o
-8 6 12 397.43 391.15 7.36 o
-10 0 13 65.05 80.30 4.75 o
-9 1 13 116.19 105.16 2.83 o
-8 2 13 11.77 12.28 1.34 o
-6 2 13 114.29 99.28 3.25 o
-9 3 13 241.69 263.68 5.20 o
-7 3 13 12.68 16.79 2.01 o
-8 4 13 21.80 17.08 2.40 o