data_2105855
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   14.3728
_cell_length_b                   6.5671
_cell_length_c                   5.7306
_exptl_crystal_F_000             256.00
_reflns_d_resolution_high        0.9007
_[local]_cod_data_source_file    xk5018Betaine-2.2GPasup14.hkl
_[local]_cod_data_source_block   Betaine-2.2GPa
_shelx_title                     ' BETAINE_22KB IN PNMA'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            75.55
_shelx_f_squared_multiplier      1.000
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 2513.10 2568.85 15.08 o
2 3 0 413.46 447.99 15.36 o
0 4 0 3187.11 3352.13 84.79 o
2 4 0 441.30 462.13 5.22 o
4 4 0 1.68 4.26 3.91 o
2 5 0 120.87 125.04 4.26 o
4 5 0 232.79 222.57 8.99 o
0 6 0 1572.92 1559.98 34.85 o
2 6 0 89.59 72.37 8.20 o
1 0 1 526.95 530.02 8.17 o
0 1 1 5708.20 5371.45 52.65 o
1 1 1 149.39 155.19 2.02 o
2 1 1 259.50 245.08 5.58 o
1 2 1 1413.95 1367.30 12.56 o
2 2 1 930.52 992.25 18.40 o
3 2 1 374.08 382.50 12.61 o
0 3 1 406.21 438.54 6.87 o
2 3 1 392.18 382.85 4.87 o
3 3 1 1091.27 1081.45 21.49 o
1 4 1 201.46 224.33 2.52 o
2 4 1 9.85 10.12 1.01 o
3 4 1 96.07 99.15 2.19 o
4 4 1 0.25 5.13 3.14 o
0 5 1 933.02 958.21 19.71 o
1 5 1 62.55 66.28 3.17 o
2 5 1 11.53 11.93 2.80 o
3 5 1 61.57 57.48 3.25 o
4 5 1 190.05 181.06 4.77 o
1 6 1 21.04 17.39 3.73 o
2 6 1 23.69 20.52 3.60 o
3 6 1 30.07 27.95 3.89 o
4 6 1 25.68 21.91 4.99 o
0 7 1 112.67 103.77 11.90 o
1 7 1 0.70 2.87 4.87 o
2 7 1 37.42 41.43 6.04 o
3 7 1 41.51 51.85 5.91 o
0 0 2 626.41 597.36 7.26 o
1 0 2 0.59 1.38 0.77 o
2 0 2 300.71 293.76 6.86 o
1 1 2 2.50 1.84 0.60 o
2 1 2 95.12 100.28 1.65 o
3 1 2 567.65 549.85 64.53 o
0 2 2 62.89 59.77 1.92 o
1 2 2 272.32 264.58 2.58 o
2 2 2 3.68 4.98 2.01 o
3 2 2 11.36 9.93 2.90 o
1 3 2 465.36 476.39 5.35 o
2 3 2 229.52 220.38 3.14 o
3 3 2 384.29 383.23 6.35 o
4 3 2 207.26 206.49 6.84 o
1 4 2 44.59 49.85 2.06 o
2 4 2 0.00 1.27 1.85 o
3 4 2 19.94 19.56 1.88 o
4 4 2 232.66 236.03 5.80 o
1 5 2 0.14 2.86 3.31 o
2 5 2 1.25 5.65 3.79 o
3 5 2 88.72 88.80 4.31 o
4 5 2 0.34 1.67 3.80 o
0 6 2 47.62 54.30 10.83 o
1 6 2 0.52 5.42 4.33 o
2 6 2 3.58 8.34 4.25 o
3 6 2 63.85 57.53 4.47 o
4 6 2 101.90 95.59 5.72 o
1 0 3 4.85 2.07 1.52 o
2 0 3 38.52 38.98 2.00 o
3 0 3 470.08 461.86 19.12 o
0 1 3 705.82 695.57 9.34 o
1 1 3 26.12 29.92 1.46 o
2 1 3 6.52 6.40 1.11 o
3 1 3 242.16 233.11 3.38 o
4 1 3 100.17 110.05 18.00 o
1 2 3 305.64 284.27 4.44 o
2 2 3 36.42 34.34 1.68 o
3 2 3 341.33 357.71 6.16 o
4 2 3 20.21 18.65 3.17 o
0 3 3 223.12 215.90 5.98 o
1 3 3 176.77 163.59 2.91 o
2 3 3 3.97 5.50 1.86 o
3 3 3 3.14 5.64 1.89 o
4 3 3 20.56 18.70 2.78 o
1 4 3 45.53 42.92 2.74 o
3 4 3 143.24 146.53 3.70 o
4 4 3 25.66 32.17 4.05 o
0 5 3 140.25 137.66 6.44 o
1 5 3 0.11 2.84 3.93 o
2 5 3 3.78 3.48 4.19 o
3 5 3 127.44 133.62 5.27 o
1 6 3 0.03 5.71 4.77 o
2 6 3 2.14 3.57 4.68 o
3 6 3 58.57 53.08 5.36 o
4 6 3 19.16 23.00 6.03 o
0 0 4 1.78 4.54 4.24 o
1 0 4 184.12 185.28 4.29 o
2 0 4 33.92 37.49 2.53 o
3 0 4 54.04 50.52 2.75 o
4 0 4 39.01 41.63 3.93 o
1 1 4 180.08 180.07 2.82 o
2 1 4 29.76 28.18 2.20 o
3 1 4 167.46 163.77 3.21 o
0 2 4 2.79 3.92 2.82 o
1 2 4 1.96 3.80 2.17 o
2 2 4 39.98 36.38 2.61 o
3 2 4 487.53 483.29 7.34 o
4 2 4 21.35 21.95 3.24 o
1 3 4 474.20 465.10 4.81 o
2 3 4 4.27 7.75 3.26 o
3 3 4 140.52 141.71 4.62 o
4 3 4 5.34 4.93 3.79 o
0 4 4 0.44 3.07 4.70 o
1 4 4 5.65 9.66 3.30 o
2 4 4 39.79 39.96 3.64 o
3 4 4 128.28 131.36 4.30 o
4 4 4 36.52 37.68 4.53 o
1 5 4 14.40 11.23 4.99 o
2 5 4 1.94 6.96 4.96 o
3 5 4 39.26 41.10 5.69 o
4 5 4 2.95 6.81 5.67 o
1 0 5 0.01 2.79 4.29 o
2 0 5 86.82 85.50 4.71 o
3 0 5 24.83 21.98 4.99 o
4 0 5 93.58 100.24 8.42 o
0 1 5 505.01 522.47 12.23 o
1 1 5 15.68 20.14 3.38 o
2 1 5 94.47 90.06 3.77 o
3 1 5 0.41 4.24 3.58 o
4 1 5 44.03 49.52 5.18 o
1 2 5 114.33 119.98 4.61 o
2 2 5 28.98 27.86 3.85 o
3 2 5 43.06 46.70 4.13 o
4 2 5 37.66 32.30 4.36 o
0 3 5 235.59 236.60 7.91 o
1 3 5 3.55 6.67 4.39 o
2 3 5 110.63 113.90 4.96 o
3 3 5 102.55 106.75 4.52 o
4 3 5 74.65 68.36 5.12 o
1 4 5 23.32 21.48 4.46 o
2 4 5 17.72 24.23 4.64 o
3 4 5 15.98 17.51 5.26 o
4 4 5 22.14 24.64 5.40 o
0 0 6 126.72 118.41 10.06 o
1 0 6 0.63 5.85 6.09 o
2 0 6 4.85 6.44 6.10 o
3 0 6 102.92 110.44 7.93 o
4 0 6 13.51 27.40 7.24 o
1 1 6 5.78 6.66 4.80 o
2 1 6 17.81 17.12 4.95 o
3 1 6 0.37 4.09 4.82 o
4 1 6 7.62 8.55 5.71 o
0 2 6 12.39 7.56 7.72 o
1 2 6 7.38 8.75 5.46 o
2 2 6 21.26 16.49 5.41 o
3 2 6 4.72 8.19 4.96 o