#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181877 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105857.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_2105857
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   14.2270
_cell_length_b                   6.4177
_cell_length_c                   5.5806
_exptl_crystal_F_000             256.00
_reflns_d_resolution_high        0.9029
_cod_data_source_file            xk5018Betaine-4.1GPasup16.hkl
_cod_data_source_block           Betaine-4.1GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' BETAINE_41KB IN PNMA'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            87.07
_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
0 2 0 7581.28 8185.31 66.14 o
2 2 0 2348.20 2781.35 31.27 o
2 3 0 361.52 466.81 17.71 o
0 4 0 3245.26 3719.62 133.54 o
2 4 0 367.05 420.42 8.84 o
4 4 0 0.30 4.97 5.94 o
2 5 0 136.73 137.81 6.90 o
4 5 0 233.63 227.05 9.87 o
0 6 0 1473.29 1749.32 21.95 o
2 6 0 88.58 81.52 9.51 o
2 7 0 1.95 12.79 12.65 o
1 0 1 460.34 455.08 11.11 o
0 1 1 5057.17 4739.31 107.34 o
1 1 1 117.60 128.89 1.57 o
2 1 1 213.89 202.76 5.07 o
1 2 1 1423.68 1345.09 21.47 o
2 2 1 1039.81 1023.46 22.43 o
3 2 1 331.06 265.81 83.06 o
0 3 1 379.78 372.72 9.84 o
1 3 1 8.16 1.19 2.27 o
2 3 1 348.34 339.22 6.27 o
3 3 1 1047.90 1027.22 21.90 o
1 4 1 175.82 191.22 2.95 o
2 4 1 9.32 7.42 1.94 o
3 4 1 74.83 75.71 3.48 o
4 4 1 0.01 4.66 4.85 o
0 5 1 970.94 992.47 31.36 o
1 5 1 55.80 58.10 4.75 o
3 5 1 45.87 43.69 5.36 o
4 5 1 189.72 192.87 8.04 o
1 6 1 17.86 18.54 5.74 o
2 6 1 21.43 14.86 5.67 o
3 6 1 23.44 27.25 7.01 o
4 6 1 21.13 19.97 7.07 o
0 7 1 90.05 73.83 13.15 o
1 7 1 0.08 9.13 8.84 o
0 0 2 643.59 568.59 5.33 o
1 0 2 3.02 3.76 1.29 o
2 0 2 315.67 331.15 5.59 o
1 1 2 1.33 1.56 0.91 o
2 1 2 112.78 113.75 2.68 o
3 1 2 480.11 463.08 60.76 o
0 2 2 35.95 21.44 4.08 o
1 2 2 270.64 222.82 9.12 o
3 2 2 13.73 14.79 4.16 o
1 3 2 398.05 447.71 5.77 o
2 3 2 226.42 216.11 4.50 o
3 3 2 348.04 331.94 6.66 o
4 3 2 168.14 155.50 10.36 o
0 4 2 38.20 34.72 4.18 o
1 4 2 41.86 46.26 3.08 o
2 4 2 0.59 6.28 3.34 o
3 4 2 38.32 38.60 3.40 o
4 4 2 211.85 220.55 11.81 o
1 5 2 1.75 9.75 6.44 o
2 5 2 1.10 3.82 5.49 o
3 5 2 77.28 78.10 5.79 o
4 5 2 1.28 5.76 6.60 o
0 6 2 49.28 39.97 12.30 o
1 6 2 0.55 6.73 6.46 o
2 6 2 2.63 8.08 6.37 o
3 6 2 58.68 49.06 6.83 o
4 6 2 92.35 83.63 8.44 o
1 0 3 0.95 2.17 2.35 o
2 0 3 8.44 13.17 2.77 o
3 0 3 391.55 394.99 31.75 o
0 1 3 677.76 644.42 27.11 o
1 1 3 13.66 16.59 1.53 o
2 1 3 4.75 6.18 1.91 o
3 1 3 142.76 131.28 4.07 o
4 1 3 67.73 67.95 8.83 o
1 2 3 335.42 285.14 9.50 o
2 2 3 42.68 48.13 2.74 o
3 2 3 304.62 335.97 5.73 o
4 2 3 29.01 27.82 4.50 o
0 3 3 234.80 234.64 5.76 o
1 3 3 146.20 130.08 3.71 o
3 3 3 13.33 11.58 4.01 o
4 3 3 23.30 19.22 4.26 o
1 4 3 41.21 34.41 3.88 o
2 4 3 0.12 2.71 4.47 o
3 4 3 131.42 139.33 6.24 o
4 4 3 33.13 29.93 5.89 o
0 5 3 129.04 139.27 11.33 o
1 5 3 1.01 6.21 6.10 o
2 5 3 6.82 7.42 6.69 o
3 5 3 109.67 105.77 9.26 o
4 5 3 32.04 25.89 7.82 o
1 6 3 0.03 4.18 8.16 o
2 6 3 0.53 6.50 7.96 o
3 6 3 49.39 39.26 8.89 o
0 0 4 0.00 5.19 6.53 o
1 0 4 202.53 212.45 6.07 o
2 0 4 29.52 29.10 4.94 o
3 0 4 57.67 53.51 5.61 o
4 0 4 35.76 35.36 6.44 o
1 1 4 171.68 157.64 4.26 o
2 1 4 48.61 48.94 3.68 o
3 1 4 121.77 121.20 4.44 o
4 1 4 0.88 5.15 5.37 o
0 2 4 4.92 11.77 5.58 o
1 2 4 9.32 12.32 4.23 o
2 2 4 48.08 48.61 4.69 o
3 2 4 492.00 525.30 14.49 o
4 2 4 22.13 26.97 6.54 o
1 3 4 427.94 477.42 9.96 o
2 3 4 11.44 5.01 5.07 o
3 3 4 120.39 116.39 6.13 o
4 3 4 4.51 12.22 6.40 o
0 4 4 4.58 9.88 7.51 o
1 4 4 18.03 20.63 5.34 o
2 4 4 42.68 39.00 5.71 o
3 4 4 133.75 136.06 7.45 o
4 4 4 33.67 38.12 7.56 o
1 5 4 12.11 8.99 7.90 o
2 5 4 7.58 14.72 7.92 o
3 5 4 30.11 37.05 8.73 o
4 5 4 0.85 4.72 12.68 o
2 0 5 95.94 90.73 7.34 o
3 0 5 18.90 19.16 9.42 o
4 0 5 93.21 87.10 12.07 o
0 1 5 446.71 459.57 10.63 o
1 1 5 26.17 28.27 5.73 o
2 1 5 91.04 81.78 6.24 o
3 1 5 0.29 8.30 6.05 o
4 1 5 47.10 21.43 19.15 o
1 2 5 87.52 97.77 6.87 o
2 2 5 26.10 27.90 6.38 o
3 2 5 35.84 33.98 6.74 o
4 2 5 31.48 26.00 7.28 o
0 3 5 185.38 211.43 10.83 o
1 3 5 0.11 3.99 6.86 o
2 3 5 100.47 97.20 7.27 o
3 3 5 76.13 72.42 6.87 o
4 3 5 70.70 71.25 7.96 o
1 4 5 12.76 16.28 7.88 o
2 4 5 20.31 6.41 23.41 o
0 0 6 100.29 78.42 17.57 o
1 0 6 4.01 8.55 11.00 o
2 0 6 9.06 17.43 10.26 o
3 0 6 69.86 97.20 12.96 o
1 1 6 3.00 9.73 8.27 o
2 1 6 11.09 17.80 8.56 o
3 1 6 0.03 8.96 8.26 o