#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181877 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105856.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_2105856
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   14.2891
_cell_length_b                   6.4819
_cell_length_c                   5.6407
_exptl_crystal_F_000             256.00
_reflns_d_resolution_high        0.9004
_cod_data_source_file            xk5018Betaine-3.2GPasup15.hkl
_cod_data_source_block           Betaine-3.2GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' BETAINE_32KB IN PNMA'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            86.30
_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 7447.80 7240.12 153.94 o
2 2 0 2655.44 2725.19 36.53 o
2 3 0 406.69 440.99 14.43 o
0 4 0 3397.14 3616.11 100.96 o
2 4 0 454.96 464.00 7.83 o
4 4 0 3.85 6.63 4.34 o
2 5 0 128.03 130.70 4.48 o
4 5 0 284.93 267.51 8.51 o
0 6 0 1657.80 1622.37 28.38 o
2 6 0 102.43 98.18 7.33 o
2 7 0 0.82 3.05 7.92 o
1 0 1 485.45 500.06 12.61 o
0 1 1 5442.11 5181.04 60.32 o
1 1 1 133.93 141.36 1.71 o
1 2 1 1421.79 1410.53 10.06 o
2 2 1 1004.57 1070.39 18.90 o
3 2 1 339.11 348.34 51.39 o
0 3 1 412.35 431.42 8.26 o
2 3 1 378.87 380.24 5.57 o
3 3 1 1074.74 1107.04 18.84 o
1 4 1 187.69 207.87 2.41 o
2 4 1 10.16 10.44 1.22 o
3 4 1 95.23 95.33 2.18 o
4 4 1 2.53 4.27 3.28 o
0 5 1 983.27 998.64 23.40 o
1 5 1 59.05 62.44 3.09 o
2 5 1 7.90 11.08 2.98 o
3 5 1 56.20 60.41 3.54 o
4 5 1 213.68 213.86 5.05 o
1 6 1 24.85 24.27 3.80 o
2 6 1 17.21 20.01 3.73 o
3 6 1 32.58 32.64 4.76 o
4 6 1 28.95 24.28 4.81 o
0 7 1 102.03 95.96 8.32 o
1 7 1 0.13 4.76 5.42 o
0 0 2 671.61 621.89 10.44 o
1 0 2 2.24 3.55 0.84 o
2 0 2 309.60 323.31 4.21 o
1 1 2 1.17 1.00 0.58 o
2 1 2 112.49 114.01 2.23 o
3 1 2 610.43 558.46 22.80 o
0 2 2 53.18 49.50 2.22 o
1 2 2 314.26 288.11 3.84 o
3 2 2 15.33 17.10 2.82 o
1 3 2 463.44 478.04 4.50 o
2 3 2 253.93 244.05 2.97 o
3 3 2 359.52 377.59 3.76 o
4 3 2 168.50 155.07 9.76 o
0 4 2 29.31 31.88 2.55 o
1 4 2 48.63 52.14 2.01 o
2 4 2 0.24 1.92 1.93 o
3 4 2 36.89 35.92 2.29 o
4 4 2 267.90 261.19 8.51 o
1 5 2 0.95 9.33 3.79 o
2 5 2 0.66 4.44 3.87 o
3 5 2 94.90 93.46 4.13 o
4 5 2 2.69 4.05 3.92 o
0 6 2 46.58 47.11 6.65 o
1 6 2 3.38 4.30 4.43 o
2 6 2 4.95 7.34 4.33 o
3 6 2 74.98 75.96 5.00 o
4 6 2 123.17 115.03 5.98 o
1 0 3 3.10 1.36 1.50 o
2 0 3 20.45 19.73 2.03 o
3 0 3 480.07 467.80 6.33 o
0 1 3 702.07 732.38 10.57 o
1 1 3 22.30 23.00 1.08 o
2 1 3 6.51 6.47 1.24 o
3 1 3 201.45 192.13 3.29 o
4 1 3 94.16 93.33 10.01 o
1 2 3 329.96 313.48 3.86 o
2 2 3 46.90 44.88 1.86 o
3 2 3 328.30 347.26 4.81 o
4 2 3 28.57 27.01 3.23 o
0 3 3 252.19 236.11 4.47 o
1 3 3 168.05 154.94 2.91 o
2 3 3 4.33 7.10 2.22 o
3 3 3 6.54 8.10 2.58 o
4 3 3 20.55 24.09 2.80 o
1 4 3 40.67 35.93 2.50 o
2 4 3 0.38 3.54 2.71 o
3 4 3 147.68 144.58 3.93 o
4 4 3 38.26 41.04 4.06 o
0 5 3 161.75 160.91 7.21 o
1 5 3 0.02 3.19 3.82 o
2 5 3 4.09 4.21 4.10 o
3 5 3 137.26 142.78 5.22 o
4 5 3 31.02 24.95 5.29 o
1 6 3 0.09 3.09 5.04 o
2 6 3 0.99 3.31 4.98 o
3 6 3 64.40 66.78 5.90 o
4 6 3 24.07 20.33 6.27 o
0 0 4 0.07 1.52 4.16 o
1 0 4 235.71 221.08 5.56 o
2 0 4 39.80 40.83 3.13 o
3 0 4 68.06 66.67 3.05 o
4 0 4 52.19 52.10 4.27 o
1 1 4 181.88 186.20 2.92 o
2 1 4 47.12 45.17 2.45 o
3 1 4 169.26 165.50 3.32 o
4 1 4 2.30 3.20 3.16 o
0 2 4 5.78 5.36 3.22 o
1 2 4 5.95 4.94 2.46 o
2 2 4 47.00 45.59 2.89 o
3 2 4 570.22 554.19 7.13 o
4 2 4 28.66 27.43 3.45 o
1 3 4 510.02 515.91 8.46 o
2 3 4 10.22 14.61 3.53 o
3 3 4 134.63 134.26 4.23 o
4 3 4 5.30 6.75 3.94 o
0 4 4 1.88 4.04 4.75 o
1 4 4 12.64 14.95 3.37 o
2 4 4 43.35 45.69 4.18 o
3 4 4 144.30 145.49 4.53 o
4 4 4 36.93 37.19 4.88 o
1 5 4 13.67 9.16 5.16 o
2 5 4 6.04 8.91 5.17 o
3 5 4 42.99 45.44 5.86 o
4 5 4 2.17 6.80 6.17 o
1 0 5 0.32 5.69 4.46 o
2 0 5 107.74 103.77 5.01 o
3 0 5 30.72 27.83 5.89 o
4 0 5 108.59 130.68 7.85 o
0 1 5 514.36 521.25 9.55 o
1 1 5 26.01 33.90 3.94 o
2 1 5 94.50 95.28 4.12 o
3 1 5 0.19 3.85 3.79 o
4 1 5 47.85 51.98 5.14 o
1 2 5 120.05 121.07 4.72 o
2 2 5 32.87 30.84 3.98 o
3 2 5 46.79 48.86 4.47 o
4 2 5 42.65 32.25 4.79 o
0 3 5 242.04 234.75 7.83 o
1 3 5 1.12 4.17 4.31 o
2 3 5 116.94 118.28 4.93 o
3 3 5 103.00 108.44 4.75 o
4 3 5 81.36 76.49 5.41 o
1 4 5 18.88 17.03 4.73 o
2 4 5 25.50 31.51 5.08 o
3 4 5 18.86 20.40 6.03 o
0 0 6 115.52 110.40 9.98 o
1 0 6 3.94 8.82 6.35 o
2 0 6 2.23 5.18 6.14 o
3 0 6 107.03 124.30 8.50 o
4 0 6 22.86 42.75 8.56 o
1 1 6 5.36 6.49 5.06 o
2 1 6 18.18 18.28 5.33 o
3 1 6 0.71 5.94 4.86 o
4 1 6 9.35 11.51 6.04 o
0 2 6 4.23 2.65 8.03 o
1 2 6 3.70 6.49 5.64 o