#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:44:48 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181876 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/57/2105796.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2105796
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.8595
_cell_length_b                   3.8595
_cell_length_c                   11.6456
_exptl_crystal_F_000             281.96
_reflns_d_resolution_high        0.6568
_cod_data_source_file            bp50583sup4.hkl
_cod_data_source_block           3
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  P4/mmm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            183.16
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'x, -y, z'
'-y, -x, z'
'y, x, 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 1 0 26116.72 26108.00 428.82 o
0 2 0 33548.12 30910.79 440.17 o
1 2 0 902.81 979.94 14.16 o
2 2 0 20003.28 20314.45 213.47 o
0 3 0 778.39 832.60 15.69 o
1 3 0 10580.61 10333.99 64.25 o
2 3 0 625.57 617.41 9.82 o
3 3 0 5584.27 5739.03 85.37 o
0 4 0 9547.21 9044.38 97.45 o
1 4 0 468.06 471.55 10.98 o
2 4 0 7075.65 7129.40 115.29 o
3 4 0 310.05 297.09 9.37 o
4 4 0 3326.74 3263.00 154.16 o
0 5 0 349.04 363.84 17.51 o
1 5 0 3244.05 3273.61 48.83 o
2 5 0 270.62 267.44 12.03 o
1 1 1 163.29 203.63 6.29 o
0 2 1 107.32 112.20 2.57 o
1 2 1 130.21 133.47 2.51 o
2 2 1 88.66 92.27 2.98 o
0 3 1 111.74 119.52 3.59 o
1 3 1 10.43 10.62 0.85 o
2 3 1 91.54 91.72 2.72 o
3 3 1 5.71 7.15 1.58 o
0 4 1 76.89 87.15 3.91 o
1 4 1 74.83 78.66 3.01 o
2 4 1 75.84 73.34 3.18 o
3 4 1 50.07 44.74 2.68 o
4 4 1 70.06 60.32 6.33 o
0 5 1 48.33 44.27 4.15 o
1 5 1 9.76 7.75 2.22 o
2 5 1 40.71 38.48 3.12 o
0 1 2 1569.82 1719.93 19.58 o
1 1 2 1070.52 1164.58 24.51 o
0 2 2 415.85 385.05 6.58 o
1 2 2 877.17 905.72 9.51 o
2 2 2 291.34 297.14 5.75 o
0 3 2 537.06 509.34 8.19 o
1 3 2 390.48 385.66 5.13 o
2 3 2 357.66 353.03 5.22 o
3 3 2 200.41 206.07 5.79 o
0 4 2 160.98 166.16 5.17 o
1 4 2 249.86 233.73 5.20 o
2 4 2 121.97 122.41 4.30 o
3 4 2 112.90 111.68 4.18 o
4 4 2 57.51 54.45 7.96 o
0 5 2 104.81 112.25 6.77 o
1 5 2 114.41 117.38 4.64 o
2 5 2 73.23 70.86 4.31 o
0 1 3 24786.90 23445.80 292.77 o
1 1 3 4448.71 4843.55 43.44 o
0 2 3 799.62 792.83 8.94 o
1 2 3 15103.20 14933.91 67.48 o
2 2 3 601.14 599.83 8.23 o
0 3 3 10130.95 9935.21 69.52 o
1 3 3 1567.44 1584.60 12.64 o
2 3 3 7333.01 7296.20 40.17 o
3 3 3 847.86 867.11 17.68 o
0 4 3 376.93 359.07 8.92 o
1 4 3 5570.87 5517.25 36.40 o
2 4 3 295.65 296.71 6.24 o
3 4 3 3279.90 3381.20 33.89 o
4 4 3 133.51 119.49 15.22 o
0 5 3 3186.18 3189.59 42.56 o
1 5 3 503.22 519.98 9.92 o
2 5 3 2527.29 2564.30 33.56 o
0 0 4 611.05 707.54 18.28 o
0 1 4 2779.43 2915.20 17.91 o
1 1 4 91.94 99.83 2.51 o
0 2 4 245.86 228.78 4.23 o
1 2 4 1687.98 1696.19 14.23 o
2 2 4 131.26 123.38 3.75 o
0 3 4 1165.92 1147.42 20.65 o
1 3 4 26.54 25.05 1.24 o
2 3 4 879.79 892.62 9.77 o
3 3 4 13.50 12.12 2.31 o
0 4 4 59.80 54.79 3.54 o
1 4 4 703.86 688.17 9.09 o
2 4 4 47.54 46.98 2.82 o
3 4 4 469.56 461.97 9.46 o
4 4 4 33.44 18.96 9.44 o
0 5 4 456.76 452.11 12.66 o
1 5 4 7.15 10.10 2.65 o
2 5 4 383.82 369.41 10.47 o
0 0 5 9645.24 10009.37 139.85 o
0 1 5 320.72 330.48 4.59 o
1 1 5 2820.43 2741.57 28.79 o
0 2 5 5219.53 5238.47 38.38 o
1 2 5 222.80 209.91 3.33 o
2 2 5 3270.89 3256.02 32.00 o
0 3 5 191.11 178.19 5.73 o
1 3 5 1296.82 1281.66 12.40 o
2 3 5 141.30 139.52 3.75 o
3 3 5 646.63 673.25 16.09 o
0 4 5 1545.40 1560.69 19.49 o
1 4 5 92.76 88.11 3.37 o
2 4 5 1116.77 1154.66 14.95 o
3 4 5 55.55 56.32 3.80 o
0 5 5 68.29 65.64 5.06 o
1 5 5 339.38 365.35 9.29 o
2 5 5 50.52 54.09 5.92 o
0 0 6 16347.47 16537.19 246.69 o
0 1 6 675.22 699.39 9.56 o
1 1 6 11624.75 11310.01 73.64 o
0 2 6 9869.33 9676.21 60.00 o
1 2 6 553.36 549.55 5.30 o
2 2 6 6632.18 6529.49 71.49 o
0 3 6 479.57 479.71 9.95 o
1 3 6 5307.11 5253.68 33.95 o
2 3 6 396.24 377.37 6.51 o
3 3 6 2921.08 2999.09 39.47 o
0 4 6 3493.39 3555.88 44.89 o
1 4 6 316.29 308.66 6.58 o
2 4 6 2645.91 2764.46 27.41 o
3 4 6 211.32 195.13 6.41 o
0 5 6 219.76 216.70 9.93 o
1 5 6 1752.54 1804.61 22.99 o
2 5 6 175.75 164.79 15.65 o
0 0 7 4451.61 4363.06 74.64 o
0 1 7 735.78 754.47 11.74 o
1 1 7 2532.88 2544.19 29.90 o
0 2 7 3152.78 3146.07 25.58 o
1 2 7 439.38 433.47 5.30 o
2 2 7 2381.27 2376.66 25.31 o
0 3 7 286.84 256.80 7.15 o
1 3 7 1528.08 1538.15 13.34 o
2 3 7 196.17 191.01 4.78 o
3 3 7 992.25 988.55 21.91 o
0 4 7 1495.64 1572.99 24.61 o
1 4 7 136.00 131.44 4.62 o
2 4 7 1221.70 1250.10 16.91 o
3 4 7 65.71 64.49 4.16 o
0 5 7 66.64 69.61 5.55 o
1 5 7 676.04 694.71 22.05 o
0 0 8 39.36 61.08 4.27 o
0 1 8 5346.93 5239.70 48.77 o
1 1 8 413.26 379.52 7.82 o
0 2 8 10.42 11.64 1.31 o
1 2 8 3621.44 3577.96 19.89 o
2 2 8 4.27 1.83 1.23 o
0 3 8 2480.11 2457.91 27.19 o
1 3 8 198.65 198.63 4.51 o
2 3 8 1804.29 1762.05 17.00 o
3 3 8 106.45 107.48 6.67 o
0 4 8 3.24 3.36 1.84 o
1 4 8 1383.95 1358.25 15.75 o
2 4 8 3.59 3.52 1.82 o
3 4 8 792.90 776.34 44.47 o
0 5 8 746.43 763.18 27.99 o
1 5 8 61.03 77.70 22.24 o
0 0 9 960.84 912.12 19.01 o
0 1 9 2814.78 2821.33 29.11 o
1 1 9 345.96 335.71 7.24 o
0 2 9 689.59 657.51 10.46 o
1 2 9 2031.90 2039.17 14.44 o
2 2 9 528.15 530.14 9.40 o
0 3 9 1514.32 1467.67 16.47 o
1 3 9 217.22 211.55 4.77 o
2 3 9 1153.57 1113.46 13.10 o
3 3 9 139.07 142.64 8.66 o
0 4 9 334.62 336.84 11.12 o
1 4 9 890.92 842.25 13.74 o
2 4 9 271.89 283.14 8.02 o
3 4 9 556.50 457.78 46.48 o
0 5 9 561.52 522.53 36.46 o
0 0 10 1404.40 1406.34 25.49 o
0 1 10 4044.71 3992.46 31.29 o
1 1 10 884.99 886.19 11.84 o
0 2 10 1015.63 997.15 17.65 o
1 2 10 2993.33 2992.98 23.78 o
2 2 10 748.75 703.06 11.47 o
0 3 10 2320.70 2285.99 28.98 o
1 3 10 499.29 487.23 8.09 o
2 3 10 1816.05 1870.51 18.28 o
3 3 10 284.45 282.19 11.80 o
0 4 10 420.46 427.51 12.89 o
1 4 10 1429.96 1489.98 19.41 o
2 4 10 317.13 331.11 12.57 o
0 0 11 4332.39 4500.61 70.73 o
0 1 11 3.83 5.63 1.34 o
1 1 11 2442.98 2433.99 22.64 o
0 2 11 3064.54 2993.96 31.26 o
1 2 11 3.93 5.27 1.09 o
2 2 11 2239.39 2288.74 27.91 o
0 3 11 3.74 3.97 2.03 o
1 3 11 1314.10 1330.92 15.10 o
2 3 11 4.10 4.86 1.69 o
3 3 11 765.68 791.86 27.16 o
0 4 11 1291.45 1316.02 29.80 o
1 4 11 5.44 6.03 1.96 o
2 4 11 1009.49 915.72 32.72 o
0 0 12 274.86 300.37 13.96 o
0 1 12 74.17 77.35 3.74 o
1 1 12 564.78 562.90 9.69 o
0 2 12 191.51 194.51 7.05 o
1 2 12 73.49 72.37 2.76 o
2 2 12 136.14 140.45 5.51 o
0 3 12 69.12 64.52 4.36 o
1 3 12 309.54 325.42 7.40 o
2 3 12 64.34 57.23 3.48 o
0 4 12 71.60 84.20 8.38 o
1 4 12 60.18 45.89 5.10 o
0 0 13 1711.82 1783.59 42.93 o
0 1 13 1912.34 1922.84 21.45 o
1 1 13 2412.86 2392.90 26.54 o
0 2 13 1382.39 1391.81 20.04 o
1 2 13 1415.78 1390.79 14.61 o
2 2 13 1122.35 1128.74 18.80 o
0 3 13 1038.82 1054.41 24.42 o
1 3 13 1556.42 1593.16 19.03 o
2 3 13 791.10 852.64 17.29 o
0 0 14 92.22 90.05 11.14 o
0 1 14 1392.48 1413.17 19.52 o
1 1 14 70.65 65.30 3.92 o
0 2 14 72.11 61.28 3.95 o
1 2 14 1043.14 1043.08 12.01 o
2 2 14 58.89 46.47 4.42 o
0 3 14 790.78 770.68 21.65 o
1 3 14 49.83 41.84 3.21 o
2 3 14 617.97 597.86 51.13 o
0 0 15 18.51 18.74 5.41 o
0 1 15 15.70 14.63 2.56 o
1 1 15 4.62 7.55 2.79 o
0 2 15 20.32 27.66 2.88 o
1 2 15 13.39 13.78 1.70 o
2 2 15 21.51 19.51 7.76 o
0 3 15 12.07 -2.07 7.08 o
0 0 16 1752.21 1837.84 70.45 o
0 1 16 1118.19 1134.10 19.92 o
1 1 16 984.47 1017.50 21.16 o
0 2 16 1370.36 1365.20 50.37 o
1 2 16 887.75 886.90 27.46 o
1 1 17 323.32 313.94 34.35 o