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|
#
# h,k,l, Fo-squared, sigma(Fo-squared), Fc and phi(calc)
#
data_sl97
_shelx_title ' BaIn4, IPDS-Messung Okt. 2003'
_shelx_refln_list_code 6
_shelx_F_calc_maximum 375.13
_exptl_crystal_F_000 504.00
_reflns_d_resolution_high 0.7285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z'
'x, -y, z'
'-y, x, z'
'y, -x, z'
'y, x, z'
'-y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, -z'
'-x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-y, -x, -z'
'y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
_cell_length_a 4.9700
_cell_length_b 4.9700
_cell_length_c 11.9830
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_F_calc
_refln_phase_calc
1 1 0 8792.33 43.04 92.84 0.0
0 2 0 139409.72 219.46 374.86 0.0
2 2 0 98476.10 152.18 309.95 0.0
1 3 0 3826.39 18.52 63.06 0.0
3 3 0 2314.72 20.72 47.94 0.0
0 4 0 52575.59 90.48 228.92 0.0
2 4 0 41746.36 219.42 200.96 0.0
4 4 0 20446.29 54.02 142.73 0.0
1 5 0 1467.07 14.28 37.84 0.0
3 5 0 912.74 17.55 30.39 0.0
0 6 0 15853.28 49.97 128.81 0.0
2 6 0 13687.33 285.72 116.73 0.0
0 1 1 926.03 30.16 30.38 180.0
1 2 1 484.36 16.97 22.37 180.0
0 3 1 287.49 15.71 17.07 180.0
2 3 1 214.28 32.95 12.96 180.0
1 4 1 137.01 16.76 9.82 180.0
3 4 1 76.36 23.11 5.71 180.0
0 5 1 61.74 15.20 5.71 180.0
2 5 1 36.13 9.80 4.41 180.0
4 5 1 32.75 12.90 2.12 180.0
1 6 1 38.32 14.78 2.70 180.0
3 6 1 13.86 13.17 1.65 180.0
0 0 2 3711.22 77.51 59.50 180.0
1 1 2 72751.55 171.84 262.92 0.0
0 2 2 1995.99 24.57 45.73 180.0
2 2 2 1337.15 20.75 37.16 180.0
1 3 2 32635.71 501.31 182.34 0.0
3 3 2 19663.82 47.38 138.86 0.0
0 4 2 690.76 17.20 25.65 180.0
2 4 2 508.84 10.52 21.77 180.0
4 4 2 214.28 16.04 14.51 180.0
1 5 2 12264.77 73.02 110.14 0.0
3 5 2 7934.55 32.89 89.53 0.0
0 6 2 156.26 19.02 12.98 180.0
2 6 2 144.04 12.38 11.70 180.0
0 1 3 34352.75 115.62 183.23 0.0
1 2 3 21652.18 95.12 149.21 0.0
0 3 3 15428.40 49.23 126.45 0.0
2 3 3 11942.42 58.61 109.53 0.0
1 4 3 9226.80 34.45 96.19 0.0
3 4 3 5834.50 20.76 76.14 0.0
0 5 3 5860.70 31.38 76.14 0.0
2 5 3 4671.27 40.00 68.36 0.0
4 5 3 2512.99 17.52 50.74 0.0
1 6 3 3096.64 52.13 55.84 0.0
3 6 3 2021.94 45.23 46.23 0.0
0 0 4 8253.21 64.21 90.52 0.0
1 1 4 38560.94 108.29 198.17 180.0
0 2 4 5453.68 33.92 75.54 0.0
2 2 4 4126.46 25.98 65.61 0.0
1 3 4 18556.67 45.95 137.49 180.0
3 3 4 10421.59 34.84 102.06 180.0
0 4 4 2884.10 24.98 52.34 0.0
2 4 4 2269.73 14.46 47.38 0.0
4 4 4 1304.20 19.67 36.08 0.0
1 5 4 6196.50 25.40 79.14 180.0
3 5 4 3822.31 24.45 63.30 180.0
0 6 4 1073.41 24.04 33.16 0.0
2 6 4 924.68 15.49 30.55 0.0
0 1 5 38342.55 109.31 195.97 0.0
1 2 5 26594.94 52.36 164.11 0.0
0 3 5 19656.23 55.38 140.97 0.0
2 3 5 15187.09 51.87 123.01 0.0
1 4 5 11773.91 28.09 108.50 0.0
3 4 5 7497.04 33.35 86.33 0.0
0 5 5 7285.43 34.86 86.33 0.0
2 5 5 5928.64 103.83 77.65 0.0
4 5 5 3137.75 19.31 57.84 0.0
1 6 5 3826.96 42.71 63.60 0.0
0 0 6 9013.64 49.75 97.49 180.0
1 1 6 22231.24 70.93 149.64 0.0
0 2 6 6274.25 36.00 80.74 180.0
2 2 6 4424.28 29.43 68.10 180.0
1 3 6 12898.99 49.93 112.68 0.0
3 3 6 8144.31 31.50 89.15 0.0
0 4 6 2548.01 25.14 50.50 180.0
2 4 6 1970.81 15.58 44.27 180.0
4 4 6 985.96 19.57 31.45 180.0
1 5 6 5273.23 21.01 72.43 0.0
3 5 6 3604.50 34.49 59.90 0.0
0 6 6 765.03 24.35 28.41 180.0
2 6 6 618.27 16.47 25.78 180.0
0 1 7 314.30 22.52 16.80 0.0
1 2 7 258.23 14.59 15.76 0.0
0 3 7 389.70 18.27 14.90 0.0
2 3 7 247.26 58.82 14.07 0.0
1 4 7 245.19 43.50 13.22 0.0
3 4 7 206.79 12.17 11.54 0.0
0 5 7 211.05 20.62 11.54 0.0
2 5 7 159.33 28.01 10.74 0.0
1 6 7 79.44 16.19 9.30 0.0
0 0 8 61238.15 123.78 264.64 0.0
1 1 8 2409.66 27.05 49.81 0.0
0 2 8 55176.92 103.41 228.60 0.0
2 2 8 42017.04 81.81 200.14 0.0
1 3 8 1574.09 60.56 38.62 0.0
3 3 8 961.49 19.23 30.72 0.0
0 4 8 26440.97 65.95 157.69 0.0
2 4 8 20546.30 185.84 141.41 0.0
4 4 8 10825.94 41.78 104.88 0.0
1 5 8 705.98 80.32 24.77 0.0
3 5 8 407.27 15.43 20.18 0.0
0 1 9 1398.99 24.55 37.62 180.0
1 2 9 1039.64 16.27 31.46 180.0
0 3 9 799.50 21.72 26.65 180.0
2 3 9 560.58 19.16 22.85 180.0
1 4 9 483.87 14.40 19.80 180.0
3 4 9 257.61 26.28 15.25 180.0
0 5 9 223.01 24.93 15.25 180.0
2 5 9 204.58 19.47 13.50 180.0
0 0 10 44.14 19.15 7.54 0.0
1 1 10 26844.62 65.14 164.48 0.0
0 2 10 66.21 19.08 7.07 0.0
2 2 10 43.06 19.78 6.56 0.0
1 3 10 18024.56 105.11 130.06 0.0
3 3 10 11268.88 39.82 105.44 0.0
0 4 10 37.17 21.51 5.46 0.0
2 4 10 47.10 30.18 4.93 0.0
1 5 10 7633.90 100.46 86.96 0.0
0 1 11 3270.53 27.00 57.47 0.0
1 2 11 2771.25 22.40 51.47 0.0
0 3 11 2329.61 27.51 46.33 0.0
2 3 11 1818.35 19.41 41.87 0.0
1 4 11 1547.43 17.95 37.99 0.0
3 4 11 968.64 18.75 31.55 0.0
0 5 11 1015.72 30.15 31.55 0.0
0 0 12 2027.65 22.98 46.40 0.0
1 1 12 6825.67 33.31 80.11 180.0
0 2 12 1812.85 23.63 42.20 0.0
2 2 12 1584.60 24.85 38.53 0.0
1 3 12 4413.00 38.53 63.71 180.0
3 3 12 2734.25 28.10 51.85 180.0
0 4 12 1129.81 27.16 32.43 0.0
2 4 12 901.30 18.59 29.87 0.0
0 1 13 7993.40 35.29 92.80 0.0
1 2 13 6915.04 66.46 83.45 0.0
0 3 13 5767.27 35.80 75.37 0.0
2 3 13 4596.22 56.22 68.32 0.0
1 4 13 3705.24 150.99 62.11 0.0
0 0 14 3404.26 26.74 59.53 180.0
1 1 14 1604.68 23.47 40.95 0.0
0 2 14 2828.80 25.95 53.52 180.0
2 2 14 2438.05 27.64 48.34 180.0
1 3 14 1290.75 21.74 34.44 0.0
0 1 15 530.51 19.89 24.29 0.0
1 2 15 457.03 16.09 22.20 0.0
0 0 16 7473.92 36.24 91.12 0.0
1 1 16 148.57 20.82 11.46 0.0
|
