#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181877 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105853.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_2105853
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   14.4861
_cell_length_b                   6.7327
_cell_length_c                   5.9227
_exptl_crystal_F_000             256.00
_reflns_d_resolution_high        0.9003
_cod_data_source_file            xk5018Betaine-0.8GPasup12.hkl
_cod_data_source_block           Betaine-0.8GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' BETAINE_8KB_R IN PNMA'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            80.36
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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 2 0 2652.85 2682.57 24.88 o
2 3 0 415.29 461.31 7.63 o
0 4 0 2823.46 3114.89 92.21 o
2 4 0 519.47 531.82 11.81 o
4 4 0 0.01 1.91 4.27 o
2 5 0 115.63 116.72 4.51 o
4 5 0 187.52 189.05 8.69 o
0 6 0 1403.59 1391.19 31.43 o
2 6 0 73.47 73.97 6.58 o
4 6 0 22.02 14.95 7.26 o
2 7 0 4.64 5.09 8.08 o
4 7 0 23.03 14.87 7.95 o
1 0 1 607.60 614.25 4.42 o
0 1 1 6458.20 6061.04 78.26 o
1 1 1 170.09 194.57 3.37 o
2 1 1 288.21 260.31 5.17 o
1 2 1 1378.65 1358.79 12.05 o
2 2 1 835.15 897.99 23.08 o
3 2 1 421.23 411.22 27.23 o
0 3 1 362.43 352.67 4.64 o
1 3 1 17.46 15.44 1.37 o
2 3 1 429.11 458.39 6.63 o
3 3 1 1022.69 1131.06 16.84 o
4 3 1 60.89 67.19 10.55 o
1 4 1 221.30 234.26 2.71 o
2 4 1 10.68 10.07 0.92 o
3 4 1 104.80 107.71 2.57 o
4 4 1 2.87 3.54 3.33 o
0 5 1 818.58 860.28 12.46 o
1 5 1 61.44 61.92 3.28 o
2 5 1 13.64 13.43 2.98 o
3 5 1 70.10 66.72 3.93 o
4 5 1 163.82 157.13 5.04 o
1 6 1 14.66 13.86 3.92 o
2 6 1 45.26 41.92 4.49 o
3 6 1 27.29 29.43 4.51 o
4 6 1 28.34 22.74 5.27 o
0 7 1 113.76 104.25 10.01 o
1 7 1 2.59 3.47 5.30 o
2 7 1 25.17 18.52 5.45 o
3 7 1 30.74 32.35 5.31 o
4 7 1 2.95 9.03 6.78 o
0 0 2 644.52 584.69 11.18 o
1 0 2 1.28 0.93 0.80 o
2 0 2 242.90 239.93 7.08 o
3 0 2 1802.35 1685.46 26.96 o
1 1 2 7.46 6.56 0.73 o
2 1 2 69.16 73.11 1.66 o
3 1 2 588.88 593.64 13.39 o
0 2 2 92.20 89.08 2.65 o
1 2 2 233.66 224.77 2.38 o
2 2 2 3.85 2.68 1.18 o
3 2 2 26.91 35.83 4.79 o
4 2 2 408.95 406.70 9.87 o
1 3 2 494.06 521.12 4.06 o
2 3 2 213.31 206.68 3.81 o
3 3 2 390.02 397.61 5.74 o
4 3 2 249.04 249.57 6.68 o
0 4 2 9.54 13.67 2.87 o
1 4 2 49.08 48.60 2.36 o
2 4 2 0.10 3.78 1.86 o
3 4 2 6.61 6.86 2.02 o
4 4 2 201.71 203.44 4.68 o
5 4 2 11.59 8.77 5.00 o
1 5 2 0.79 2.20 3.26 o
2 5 2 6.08 6.54 3.41 o
3 5 2 82.49 79.20 4.88 o
4 5 2 0.27 1.43 4.64 o
0 6 2 47.70 42.81 7.36 o
1 6 2 0.04 2.63 4.14 o
2 6 2 3.07 3.88 4.22 o
3 6 2 55.87 54.07 5.09 o
4 6 2 84.98 88.55 6.53 o
1 7 2 7.94 13.83 5.48 o
2 7 2 1.36 5.78 5.64 o
1 0 3 9.53 7.43 2.43 o
2 0 3 87.26 89.93 2.73 o
3 0 3 470.16 475.83 16.81 o
4 0 3 182.71 191.19 14.14 o
0 1 3 640.00 649.91 7.98 o
1 1 3 34.29 36.43 1.34 o
2 1 3 6.62 5.28 1.35 o
3 1 3 397.69 360.95 8.41 o
4 1 3 115.27 120.28 5.57 o
1 2 3 240.89 232.47 3.80 o
2 2 3 18.35 18.12 1.57 o
3 2 3 342.55 331.19 12.65 o
4 2 3 7.54 6.82 3.58 o
5 2 3 32.74 20.61 10.02 o
0 3 3 155.02 149.78 4.28 o
1 3 3 179.44 164.58 3.25 o
2 3 3 7.82 10.91 1.80 o
3 3 3 0.00 3.06 1.95 o
4 3 3 13.66 9.69 3.01 o
5 3 3 27.38 21.07 4.23 o
1 4 3 51.59 50.26 3.06 o
2 4 3 1.54 3.47 3.19 o
3 4 3 135.91 137.65 3.69 o
4 4 3 10.88 8.27 3.96 o
5 4 3 0.01 5.33 5.42 o
0 5 3 121.34 112.01 5.69 o
1 5 3 1.82 3.46 3.59 o
2 5 3 1.33 3.40 4.10 o
3 5 3 119.01 120.70 5.50 o
4 5 3 22.03 20.92 5.09 o
1 6 3 1.50 3.72 5.14 o
2 6 3 7.85 8.34 6.06 o
3 6 3 44.94 48.30 6.19 o
4 6 3 11.84 13.38 6.24 o
0 0 4 12.29 11.00 2.37 o
1 0 4 119.31 117.77 3.17 o
2 0 4 42.52 43.39 3.83 o
3 0 4 33.15 27.10 4.08 o
4 0 4 37.49 43.36 5.38 o
5 0 4 62.88 51.47 6.86 o
1 1 4 164.15 161.89 2.74 o
2 1 4 5.95 5.55 2.06 o
3 1 4 176.87 178.49 3.73 o
4 1 4 11.90 10.46 3.96 o
5 1 4 4.29 5.34 6.01 o
0 2 4 0.18 1.28 2.89 o
1 2 4 0.00 2.48 2.13 o
2 2 4 30.76 28.57 2.51 o
3 2 4 354.03 357.43 4.49 o
4 2 4 10.96 12.81 4.69 o
5 2 4 7.71 6.93 4.84 o
1 3 4 419.51 401.97 5.42 o
2 3 4 0.07 2.82 3.08 o
3 3 4 137.75 135.03 4.39 o
4 3 4 7.78 13.54 5.80 o
5 3 4 123.64 129.85 7.49 o
0 4 4 1.78 2.85 4.79 o
1 4 4 0.00 3.36 3.33 o
2 4 4 29.84 31.36 4.01 o
3 4 4 103.84 107.31 5.05 o
4 4 4 25.21 18.14 4.85 o
5 4 4 2.52 13.17 6.04 o
1 5 4 13.15 11.95 4.80 o
2 5 4 0.90 2.88 4.76 o
3 5 4 35.36 39.20 5.41 o
4 5 4 6.25 11.96 6.70 o
1 0 5 2.03 5.29 5.48 o
2 0 5 53.09 54.44 5.92 o
3 0 5 25.81 28.33 5.13 o
4 0 5 64.15 63.43 7.74 o
5 0 5 1.65 4.96 11.01 o
0 1 5 438.83 434.31 9.23 o
1 1 5 5.28 11.53 3.72 o
2 1 5 83.15 83.56 4.03 o
3 1 5 1.98 2.81 3.40 o
4 1 5 29.74 31.34 5.30 o
5 1 5 6.14 8.07 6.87 o
1 2 5 122.73 126.62 4.84 o
2 2 5 24.32 23.48 4.28 o
3 2 5 41.69 45.12 4.72 o
4 2 5 31.07 25.23 6.02 o
5 2 5 71.66 76.60 8.20 o
0 3 5 210.92 216.35 7.49 o
1 3 5 14.81 11.97 4.07 o
2 3 5 88.91 87.66 4.85 o
3 3 5 98.56 110.03 5.56 o
4 3 5 46.85 47.07 6.31 o
5 3 5 0.38 4.80 6.83 o
1 4 5 35.99 38.83 4.46 o
2 4 5 7.22 10.79 4.56 o
3 4 5 16.12 17.39 4.97 o
4 4 5 12.31 11.53 7.63 o
5 4 5 17.35 17.56 7.62 o
0 0 6 130.07 133.45 10.86 o
1 0 6 0.10 1.91 6.85 o
2 0 6 4.90 5.90 7.18 o
3 0 6 96.67 102.05 8.14 o
4 0 6 7.93 14.29 9.18 o
5 0 6 1.75 6.03 10.29 o
1 1 6 5.12 7.68 5.07 o
2 1 6 16.89 12.16 5.30 o
3 1 6 0.39 4.43 5.36 o
4 1 6 7.81 12.83 6.26 o
5 1 6 7.09 10.25 8.14 o
0 2 6 33.82 31.74 7.77 o
1 2 6 13.68 9.57 5.38 o
2 2 6 16.52 16.86 5.52 o
3 2 6 6.69 8.66 6.33 o
4 2 6 0.55 6.30 7.56 o
5 2 6 0.17 4.96 8.29 o
1 3 6 4.11 9.13 6.10 o