#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181877 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105845.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_2105845
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.0000
_cell_length_b                   7.8498
_cell_length_c                   8.5198
_exptl_crystal_F_000             192.00
_reflns_d_resolution_high        0.7513
_cod_data_source_file            xk5018Sarcosine-1.41GPasup4.hkl
_cod_data_source_block           Sarcosine-1.41GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' SARC_4_NEW IN P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            55.69
_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'
'-x, y+1/2, -z+1/2'
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 2383.28 2220.16 11.53 o
1 2 0 39.30 42.05 2.26 o
1 3 0 907.02 923.65 17.91 o
0 4 0 268.73 269.87 6.97 o
1 4 0 4.96 4.63 0.65 o
2 4 0 8.66 7.15 2.99 o
1 5 0 60.49 66.65 1.63 o
2 5 0 111.48 111.08 2.53 o
0 6 0 148.21 156.30 3.06 o
1 6 0 35.11 36.43 1.90 o
2 6 0 46.76 45.99 2.32 o
1 7 0 84.80 81.59 2.87 o
2 7 0 0.06 1.48 3.23 o
0 8 0 199.71 188.82 8.67 o
1 8 0 17.31 17.31 3.50 o
2 8 0 22.48 26.76 4.62 o
1 9 0 2.21 2.48 3.79 o
2 9 0 9.12 8.32 5.00 o
0 10 0 1.06 1.02 10.23 o
1 10 0 0.36 1.03 10.33 o
0 1 1 139.25 145.48 1.79 o
-1 2 1 119.73 109.13 2.13 o
0 2 1 287.23 282.16 3.11 o
1 2 1 119.60 113.41 2.50 o
-1 3 1 195.86 208.69 4.16 o
0 3 1 115.27 106.22 1.30 o
1 3 1 195.50 208.45 2.19 o
-2 4 1 214.59 205.81 7.30 o
-1 4 1 253.32 251.18 4.55 o
0 4 1 200.17 207.48 2.74 o
1 4 1 253.18 271.61 4.82 o
2 4 1 214.52 215.01 16.26 o
-2 5 1 23.43 22.53 1.74 o
-1 5 1 110.90 110.07 1.72 o
0 5 1 108.43 108.72 1.46 o
1 5 1 110.56 115.60 2.11 o
2 5 1 23.39 25.80 1.48 o
-2 6 1 184.91 180.84 4.41 o
-1 6 1 35.40 38.32 1.91 o
0 6 1 154.40 138.26 2.16 o
1 6 1 35.40 35.16 1.99 o
2 6 1 184.97 179.54 5.72 o
-2 7 1 3.28 2.17 3.90 o
-1 7 1 201.58 197.53 5.64 o
0 7 1 120.74 128.83 2.85 o
1 7 1 201.86 202.80 5.28 o
2 7 1 3.29 4.57 3.31 o
-2 8 1 109.54 107.53 5.64 o
-1 8 1 7.94 8.63 3.40 o
0 8 1 51.83 48.53 2.91 o
1 8 1 7.94 7.48 3.01 o
2 8 1 109.52 115.64 4.87 o
-2 9 1 0.68 3.29 5.12 o
-1 9 1 5.28 5.74 4.36 o
0 9 1 6.12 3.22 4.77 o
1 9 1 5.31 7.68 5.08 o
2 9 1 0.67 4.36 6.62 o
-2 10 1 6.25 10.52 10.14 o
-1 10 1 3.30 6.88 6.98 o
0 10 1 2.07 1.01 10.14 o
1 0 2 101.08 93.70 5.89 o
0 1 2 27.35 25.32 0.38 o
1 1 2 3101.06 2869.60 16.53 o
-1 2 2 705.54 705.93 4.27 o
0 2 2 326.88 338.41 3.71 o
1 2 2 705.63 709.54 7.80 o
-2 3 2 43.76 34.04 3.63 o
-1 3 2 60.86 65.52 1.42 o
1 3 2 60.52 64.76 1.55 o
-2 4 2 227.51 226.19 7.67 o
-1 4 2 188.17 191.00 2.84 o
0 4 2 105.64 102.31 1.59 o
1 4 2 188.24 188.68 3.96 o
2 4 2 227.34 237.03 7.06 o
-2 5 2 11.14 7.77 2.37 o
-1 5 2 3.24 3.14 1.25 o
0 5 2 297.99 303.18 4.17 o
1 5 2 3.25 2.98 1.25 o
2 5 2 11.19 11.77 1.73 o
-2 6 2 109.50 103.75 2.95 o
-1 6 2 91.43 95.33 2.62 o
0 6 2 0.44 0.58 2.31 o
1 6 2 91.53 90.71 2.66 o
2 6 2 109.53 102.75 3.47 o
-2 7 2 0.44 1.69 3.23 o
-1 7 2 97.94 97.79 3.40 o
0 7 2 28.13 28.79 2.26 o
1 7 2 98.06 96.99 3.53 o
2 7 2 0.43 1.13 3.01 o
-2 8 2 92.40 102.20 5.72 o
-1 8 2 6.27 5.60 3.87 o
0 8 2 13.23 14.90 3.93 o
1 8 2 6.24 8.01 3.29 o
2 8 2 92.44 97.10 5.80 o
-2 9 2 0.33 2.17 4.96 o
-1 9 2 27.64 34.00 4.72 o
0 9 2 4.23 10.96 4.38 o
1 9 2 27.65 32.81 4.69 o
2 9 2 0.32 4.94 5.39 o
-1 10 2 6.80 11.58 7.31 o
0 10 2 11.84 11.32 6.65 o
1 0 3 401.29 416.19 10.91 o
-1 1 3 119.84 112.90 2.69 o
0 1 3 84.89 96.50 0.93 o
1 1 3 119.77 111.23 2.24 o
-1 2 3 296.58 300.02 3.92 o
0 2 3 254.98 266.02 4.66 o
1 2 3 296.66 312.62 3.09 o
2 2 3 29.12 22.25 3.51 o
-2 3 3 20.64 25.94 3.82 o
-1 3 3 95.93 99.26 1.67 o
1 3 3 95.87 106.11 3.20 o
2 3 3 20.63 29.58 3.76 o
-2 4 3 98.44 88.65 5.80 o
-1 4 3 105.29 103.61 2.96 o
0 4 3 227.03 235.18 3.61 o
1 4 3 105.46 104.03 2.15 o
2 4 3 98.47 103.94 5.19 o
-2 5 3 9.67 5.83 3.67 o
-1 5 3 22.51 23.27 1.22 o
0 5 3 316.90 337.43 5.09 o
1 5 3 22.60 24.56 1.42 o
2 5 3 9.67 6.88 1.89 o
-2 6 3 9.95 11.39 4.63 o
-1 6 3 39.88 39.06 2.45 o
0 6 3 92.44 78.77 2.65 o
1 6 3 39.82 40.84 2.49 o
2 6 3 10.02 9.59 2.76 o
-2 7 3 7.81 3.81 2.67 o
-1 7 3 209.15 225.05 4.34 o
1 7 3 209.18 226.06 7.31 o
2 7 3 7.83 6.66 3.38 o
-3 8 3 2.64 5.27 9.00 o
-2 8 3 16.71 11.83 5.42 o
-1 8 3 1.05 10.20 4.39 o
0 8 3 53.17 52.45 3.01 o
1 8 3 1.06 2.93 3.30 o
2 8 3 16.85 21.61 5.72 o
-2 9 3 28.71 24.44 10.95 o
-1 9 3 29.34 30.24 5.74 o
0 9 3 4.64 11.60 5.32 o
1 9 3 29.35 30.84 4.99 o
2 9 3 28.64 35.71 5.73 o
0 0 4 933.73 911.57 15.17 o
1 0 4 190.20 188.56 5.17 o
2 0 4 211.78 219.68 7.19 o
-2 1 4 316.80 327.03 7.53 o
-1 1 4 353.64 337.58 4.97 o
1 1 4 353.50 332.11 6.77 o
2 1 4 316.80 337.50 8.75 o
-2 2 4 3.67 4.97 1.69 o
-1 2 4 195.58 209.24 2.69 o
0 2 4 209.18 199.67 2.19 o
1 2 4 195.88 207.94 4.77 o
2 2 4 3.66 5.03 2.66 o
-2 3 4 336.34 347.07 8.11 o
-1 3 4 15.65 14.21 1.46 o
0 3 4 433.84 450.36 3.95 o
1 3 4 15.69 16.24 1.15 o
2 3 4 336.28 325.92 8.88 o
-2 4 4 61.01 45.11 22.43 o
-1 4 4 75.17 72.50 2.05 o
1 4 4 75.20 71.06 3.37 o
2 4 4 61.01 58.36 3.09 o
-2 5 4 138.08 128.26 9.07 o
-1 5 4 39.76 40.68 1.70 o
0 5 4 3.64 3.73 1.37 o
1 5 4 39.71 37.02 1.99 o
2 5 4 138.19 133.37 10.63 o
-2 6 4 28.24 27.16 7.88 o
-1 6 4 113.83 114.61 5.14 o
0 6 4 66.11 62.13 2.50 o
1 6 4 113.87 111.99 3.44 o
2 6 4 28.20 24.08 4.92 o
-2 7 4 25.58 20.26 7.24 o
-1 7 4 40.87 33.88 3.45 o
1 7 4 40.78 38.28 3.19 o
2 7 4 25.60 18.36 4.32 o
3 7 4 56.28 40.16 8.88 o
-3 8 4 13.64 9.64 9.38 o
-2 8 4 0.36 5.17 5.87 o
-1 8 4 4.72 6.71 4.06 o
0 8 4 65.06 61.71 3.55 o
1 8 4 4.67 4.82 3.31 o
2 8 4 0.36 1.94 3.88 o
-1 9 4 1.25 3.00 5.75 o
0 9 4 0.03 0.88 4.37 o
1 9 4 1.27 2.13 4.28 o
2 9 4 0.61 2.98 6.93 o
1 0 5 76.26 82.57 2.03 o
2 0 5 8.38 10.87 2.62 o
-2 1 5 13.41 15.97 1.54 o
-1 1 5 27.86 24.86 1.18 o
0 1 5 323.02 313.46 2.66 o
1 1 5 27.86 27.66 1.34 o
2 1 5 13.41 12.93 2.41 o
-2 2 5 30.39 28.15 1.66 o
-1 2 5 128.34 126.49 1.89 o
0 2 5 44.60 48.05 1.21 o
1 2 5 128.15 125.58 1.96 o
2 2 5 30.34 24.32 2.99 o
-2 3 5 221.56 229.32 3.66 o
-1 3 5 53.21 51.71 2.07 o
0 3 5 39.53 38.61 1.07 o
1 3 5 53.33 52.04 2.23 o
2 3 5 221.57 210.01 5.45 o
-2 4 5 17.93 19.35 2.94 o
-1 4 5 96.90 101.83 2.71 o
1 4 5 96.90 100.45 2.90 o
2 4 5 17.97 22.15 3.07 o
-2 5 5 136.22 126.02 5.65 o
-1 5 5 12.91 10.59 2.18 o
0 5 5 7.35 5.52 1.93 o
1 5 5 12.90 10.19 2.14 o
2 5 5 136.19 138.27 3.83 o
3 5 5 13.98 14.43 4.76 o
-3 6 5 30.99 14.38 8.01 o
-2 6 5 89.06 71.37 49.15 o
-1 6 5 11.44 12.51 2.87 o
0 6 5 14.67 17.67 2.80 o
1 6 5 11.49 13.06 2.95 o
2 6 5 89.10 65.73 25.26 o
3 6 5 31.00 42.11 9.10 o
-3 7 5 0.81 4.88 9.25 o
-2 7 5 3.63 5.72 5.64 o
-1 7 5 7.66 9.06 3.42 o
1 7 5 7.69 8.05 3.22 o
2 7 5 3.64 7.73 4.61 o
3 7 5 0.82 0.97 9.71 o
-2 8 5 38.19 40.35 11.26 o
-1 8 5 6.47 7.44 3.72 o
0 8 5 15.55 18.72 3.37 o
1 8 5 6.47 6.73 3.93 o
2 8 5 38.22 44.25 7.13 o
0 9 5 58.38 65.43 6.34 o
1 9 5 29.07 33.71 7.70 o
0 0 6 112.08 113.68 2.90 o
1 0 6 0.28 2.17 1.53 o
2 0 6 57.20 57.16 4.08 o
-2 1 6 1.82 2.61 2.00 o
-1 1 6 31.01 32.67 1.44 o
0 1 6 38.58 42.50 1.43 o
1 1 6 31.00 32.89 2.05 o
2 1 6 1.84 2.08 2.81 o
-2 2 6 160.17 169.35 2.89 o
-1 2 6 231.20 225.96 4.06 o
0 2 6 91.49 85.00 1.51 o
1 2 6 231.06 229.75 4.42 o
2 2 6 160.21 154.55 4.11 o
-2 3 6 14.87 12.81 2.75 o
-1 3 6 10.71 11.24 2.07 o
0 3 6 105.48 107.04 1.89 o
1 3 6 10.69 13.30 1.77 o
2 3 6 14.82 12.95 3.84 o
-2 4 6 42.91 41.56 3.35 o
-1 4 6 89.24 85.51 2.59 o
0 4 6 19.14 22.63 1.89 o
1 4 6 89.31 85.27 3.48 o
2 4 6 42.80 40.06 4.46 o
3 4 6 4.45 3.85 4.89 o
-2 5 6 62.07 70.80 3.62 o
-1 5 6 106.85 104.33 3.62 o
0 5 6 85.52 77.28 2.73 o
1 5 6 106.85 110.46 3.50 o
2 5 6 62.10 67.28 4.89 o
3 5 6 26.80 30.65 5.76 o
-2 6 6 27.47 32.02 6.22 o
-1 6 6 31.22 28.49 3.52 o
0 6 6 54.48 55.80 3.16 o
1 6 6 31.23 32.99 3.11 o
2 6 6 27.32 33.98 5.59 o
3 6 6 43.04 51.86 10.36 o
-3 7 6 1.63 5.85 10.10 o
-2 7 6 3.75 4.81 9.66 o
-1 7 6 28.42 25.90 4.41 o
0 7 6 29.47 29.11 3.51 o
1 7 6 28.41 23.84 3.86 o
2 7 6 3.76 4.50 9.63 o
3 7 6 1.62 0.97 9.74 o
-1 8 6 9.16 10.89 4.84 o
0 8 6 10.44 14.27 4.15 o
1 8 6 9.23 8.98 4.21 o
1 0 7 0.23 2.54 1.87 o
2 0 7 46.70 46.07 2.55 o
-2 1 7 86.17 87.42 2.89 o
-1 1 7 61.89 60.27 2.53 o
0 1 7 6.65 5.44 1.64 o
1 1 7 61.99 65.16 2.77 o
2 1 7 86.06 83.03 3.82 o
-2 2 7 160.06 162.30 6.99 o
-1 2 7 5.80 4.73 1.90 o
1 2 7 5.85 3.57 2.10 o
2 2 7 160.27 155.13 4.95 o
-2 3 7 27.43 32.70 3.74 o
-1 3 7 9.79 11.97 2.87 o
0 3 7 66.67 69.46 2.34 o
1 3 7 9.77 9.41 3.12 o
2 3 7 27.41 26.29 3.83 o
3 3 7 4.95 5.96 5.23 o
-2 4 7 7.57 7.66 3.66 o
-1 4 7 82.47 84.86 3.03 o
0 4 7 77.53 72.37 2.70 o
1 4 7 82.43 82.21 3.93 o
2 4 7 7.56 8.13 4.43 o
3 4 7 57.11 65.69 6.62 o
-3 5 7 20.83 10.43 8.61 o
-2 5 7 4.90 3.98 4.01 o
-1 5 7 7.19 7.62 3.05 o
0 5 7 35.46 35.13 2.86 o
1 5 7 7.22 7.68 3.96 o
2 5 7 4.90 9.42 5.07 o
3 5 7 20.84 27.18 6.47 o
-3 6 7 21.94 10.09 9.96 o
-2 6 7 6.96 3.68 4.82 o
-1 6 7 8.93 10.85 3.75 o
0 6 7 3.26 4.91 4.17 o
1 6 7 8.91 7.27 3.39 o
2 6 7 6.94 4.24 6.88 o
3 6 7 21.94 25.59 10.40 o
-2 7 7 6.64 10.51 10.80 o
-1 7 7 0.76 3.69 4.63 o
0 7 7 8.38 9.68 4.79 o
1 7 7 0.76 2.82 4.50 o
-1 8 7 15.83 15.84 10.40 o
0 8 7 0.27 5.36 10.30 o
0 0 8 4.33 5.21 3.20 o
1 0 8 65.32 61.15 3.35 o
2 0 8 37.30 35.32 3.19 o
-2 1 8 9.76 8.65 3.48 o
-1 1 8 31.65 27.77 4.39 o
0 1 8 19.67 19.38 2.12 o
1 1 8 31.63 29.30 3.77 o
2 1 8 9.76 10.34 3.67 o
-3 2 8 5.51 0.43 7.02 o
-2 2 8 8.69 9.36 3.62 o
-1 2 8 76.65 76.53 3.85 o
0 2 8 15.76 17.55 2.87 o
1 2 8 76.63 80.71 3.95 o
2 2 8 8.75 8.60 3.69 o
3 2 8 5.50 2.81 5.57 o
-2 3 8 23.49 23.99 4.06 o
-1 3 8 128.30 119.71 3.58 o
1 3 8 128.44 125.54 4.30 o
2 3 8 23.49 25.68 4.27 o
3 3 8 37.93 36.08 6.27 o
-3 4 8 2.89 5.74 8.72 o
-2 4 8 15.66 14.31 4.26 o
-1 4 8 12.41 11.38 3.26 o
1 4 8 12.38 21.78 5.08 o
2 4 8 15.64 12.66 5.03 o
3 4 8 2.90 3.92 6.21 o
-2 5 8 4.80 6.64 4.94 o
-1 5 8 39.10 37.99 4.23 o
0 5 8 53.24 49.21 4.19 o
1 5 8 38.93 37.34 4.59 o
2 5 8 4.84 5.11 5.22 o
3 5 8 20.43 29.52 7.27 o
-2 6 8 24.47 25.14 6.87 o
-1 6 8 27.34 22.35 5.72 o
0 6 8 43.81 44.21 4.47 o
1 6 8 27.34 33.93 5.08 o
2 6 8 24.46 42.74 10.90 o
1 0 9 0.09 2.53 3.67 o
2 0 9 0.65 1.62 3.77 o
-2 1 9 12.03 13.69 4.96 o
-1 1 9 46.02 36.84 10.40 o
0 1 9 0.24 0.67 2.98 o
1 1 9 46.15 42.10 4.30 o
2 1 9 12.05 12.18 4.05 o
-2 2 9 1.47 2.20 4.75 o
-1 2 9 2.01 4.96 3.75 o
0 2 9 164.72 176.13 5.05 o
1 2 9 1.99 3.03 3.68 o
2 2 9 1.49 3.77 4.05 o
3 2 9 6.79 2.88 6.63 o
-2 3 9 8.13 9.53 5.10 o
-1 3 9 0.91 1.62 3.25 o
1 3 9 0.91 1.77 3.66 o
2 3 9 8.15 9.66 4.37 o
3 3 9 1.87 2.45 6.87 o
-3 4 9 7.56 0.93 9.25 o
-2 4 9 28.70 29.15 4.89 o
-1 4 9 10.19 14.11 3.64 o
0 4 9 27.22 29.92 3.30 o
1 4 9 10.18 12.90 3.99 o
2 4 9 28.71 37.10 6.05 o
3 4 9 7.57 3.32 6.83 o
-2 5 9 21.77 17.66 7.22 o
-1 5 9 14.07 15.59 5.70 o
1 5 9 14.10 19.98 4.95 o
2 5 9 21.75 27.27 7.26 o
3 5 9 2.17 4.04 9.86 o
0 0 10 41.92 33.96 6.45 o
1 0 10 3.30 8.43 6.80 o
2 0 10 3.18 1.69 7.26 o
-2 1 10 25.23 27.78 5.57 o
-1 1 10 7.12 12.15 5.36 o
0 1 10 81.11 69.08 4.73 o
1 1 10 7.11 8.27 5.29 o
2 1 10 25.25 31.46 5.89 o
-2 2 10 26.68 31.52 5.88 o
-1 2 10 3.01 2.60 5.62 o
1 2 10 3.00 3.56 5.64 o
2 2 10 26.69 32.39 5.95 o
-2 3 10 6.51 3.94 6.74 o
-1 3 10 17.61 10.13 4.83 o
0 3 10 15.92 22.67 3.92 o
1 3 10 17.54 21.36 4.85 o
2 3 10 6.48 7.22 5.50 o
-1 4 10 4.24 9.28 10.24 o
1 4 10 4.23 2.03 5.72 o
-1 1 11 22.40 19.16 9.80 o
1 2 11 6.80 10.70 10.06 o