#------------------------------------------------------------------------------
#$Date: 2016-09-30 04:32:10 +0300 (Fri, 30 Sep 2016) $
#$Revision: 186847 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020594.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020594
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.0707
_cell_length_b                   7.8733
_cell_length_c                   7.9305
_exptl_crystal_F_000             216.00
_reflns_d_resolution_high        0.8352
_cod_data_source_file            yf3110Isup2.hkl
_cod_data_source_block           I
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
2 0 0 2678.72 2773.80 84.97 o
4 0 0 1448.97 1379.01 28.40 o
6 0 0 1.45 3.09 0.16 o
8 0 0 13.30 13.48 0.38 o
1 1 0 1376.54 1357.07 42.19 o
3 1 0 1464.29 1501.43 24.09 o
5 1 0 107.18 101.14 1.68 o
7 1 0 87.93 84.23 1.02 o
9 1 0 8.47 10.65 0.24 o
0 2 0 2210.60 1888.23 57.65 o
2 2 0 3115.72 3178.62 59.44 o
4 2 0 415.42 418.16 6.73 o
6 2 0 363.34 361.05 3.67 o
8 2 0 27.50 28.40 0.46 o
1 3 0 251.73 247.95 4.80 o
3 3 0 161.27 156.46 2.94 o
5 3 0 59.13 61.96 0.78 o
7 3 0 235.42 240.62 2.75 o
9 3 0 0.36 0.98 0.08 o
0 4 0 1589.63 1542.64 33.11 o
2 4 0 262.35 260.45 4.27 o
4 4 0 11.21 11.62 0.32 o
6 4 0 16.81 17.09 0.35 o
8 4 0 35.25 38.16 0.62 o
1 5 0 6.53 2.96 0.23 o
3 5 0 101.49 83.60 1.14 o
5 5 0 39.57 42.00 0.65 o
7 5 0 3.92 4.10 0.20 o
0 6 0 14.88 18.72 0.63 o
2 6 0 6.15 9.47 0.24 o
4 6 0 35.76 33.92 0.61 o
6 6 0 82.79 75.82 1.51 o
1 7 0 100.24 90.94 1.18 o
3 7 0 73.29 67.73 1.05 o
5 7 0 12.55 12.18 0.32 o
0 8 0 69.41 66.86 1.29 o
2 8 0 2.96 3.47 0.19 o
4 8 0 67.43 66.05 1.22 o
1 9 0 322.83 329.70 5.03 o
1 1 1 1924.21 1943.96 37.28 o
2 1 1 3468.27 3629.96 91.20 o
3 1 1 182.86 176.24 2.21 o
4 1 1 419.75 430.12 4.05 o
5 1 1 32.86 30.31 0.40 o
6 1 1 28.30 26.15 0.27 o
7 1 1 18.00 18.45 0.21 o
8 1 1 110.26 111.16 0.92 o
9 1 1 4.11 3.92 0.09 o
0 2 1 1445.23 1304.34 30.79 o
1 2 1 174.19 168.41 3.28 o
2 2 1 0.07 0.29 0.03 o
3 2 1 122.73 119.74 1.30 o
4 2 1 321.87 323.20 3.25 o
5 2 1 7.34 7.31 0.23 o
6 2 1 15.44 14.86 0.18 o
7 2 1 0.33 0.40 0.06 o
8 2 1 4.45 5.16 0.11 o
9 2 1 0.02 0.14 0.04 o
1 3 1 6.05 6.33 0.11 o
2 3 1 16.55 18.42 0.28 o
3 3 1 1051.43 1057.64 9.99 o
4 3 1 334.94 340.91 3.70 o
5 3 1 125.96 120.94 0.90 o
6 3 1 6.91 7.55 0.14 o
7 3 1 4.02 4.85 0.11 o
8 3 1 108.54 107.23 1.14 o
9 3 1 17.71 21.40 0.72 o
0 4 1 208.22 200.06 2.91 o
1 4 1 111.65 106.44 1.08 o
2 4 1 59.39 56.15 0.68 o
3 4 1 3.00 2.30 0.14 o
4 4 1 17.38 17.96 0.22 o
5 4 1 105.30 105.42 0.86 o
6 4 1 320.33 314.94 2.48 o
7 4 1 0.18 0.39 0.06 o
8 4 1 64.86 64.55 0.68 o
1 5 1 213.85 211.42 2.51 o
2 5 1 196.97 198.82 2.19 o
3 5 1 24.82 21.57 0.25 o
4 5 1 9.48 7.10 0.15 o
5 5 1 101.39 97.67 0.89 o
6 5 1 34.28 35.85 0.40 o
7 5 1 216.29 209.75 2.33 o
8 5 1 6.07 5.22 0.22 o
0 6 1 190.13 184.13 2.56 o
1 6 1 39.00 38.21 0.39 o
2 6 1 30.67 25.68 0.31 o
3 6 1 0.91 0.61 0.07 o
4 6 1 220.82 216.17 2.09 o
5 6 1 58.90 57.34 0.61 o
6 6 1 2.65 2.93 0.11 o
7 6 1 8.50 7.81 0.16 o
1 7 1 52.35 55.34 0.74 o
2 7 1 82.49 81.49 0.81 o
3 7 1 157.82 170.35 1.76 o
4 7 1 1.17 1.14 0.08 o
5 7 1 102.23 102.36 1.22 o
6 7 1 3.90 3.34 0.10 o
0 8 1 154.76 157.76 1.85 o
1 8 1 77.06 78.57 0.76 o
2 8 1 12.00 11.26 0.20 o
3 8 1 122.23 125.04 1.34 o
4 8 1 3.86 4.23 0.11 o
5 8 1 0.02 0.08 0.15 o
1 9 1 7.11 7.26 0.15 o
2 9 1 0.26 0.61 0.06 o
0 0 2 0.31 1.17 0.11 o
1 0 2 1820.15 1822.86 36.17 o
2 0 2 30.86 31.49 0.53 o
3 0 2 704.53 693.30 13.53 o
4 0 2 272.95 286.43 4.13 o
5 0 2 190.08 193.25 2.77 o
6 0 2 447.95 457.48 3.83 o
7 0 2 1.75 1.87 0.09 o
8 0 2 66.57 65.06 0.72 o
9 0 2 1.34 1.87 0.09 o
1 1 2 194.97 203.52 3.89 o
2 1 2 2525.17 2691.67 28.74 o
3 1 2 191.16 192.93 2.25 o
4 1 2 21.62 21.92 0.35 o
5 1 2 10.49 11.26 0.21 o
6 1 2 128.95 124.00 0.82 o
7 1 2 6.35 7.13 0.11 o
8 1 2 13.04 14.99 0.21 o
9 1 2 1.77 1.67 0.06 o
0 2 2 298.63 287.40 4.67 o
1 2 2 758.21 786.98 7.56 o
2 2 2 114.37 118.81 1.14 o
3 2 2 59.27 59.30 0.64 o
4 2 2 701.66 746.96 7.23 o
5 2 2 394.27 396.04 2.48 o
6 2 2 174.53 174.40 1.20 o
7 2 2 0.73 1.15 0.07 o
8 2 2 22.08 22.40 0.24 o
9 2 2 70.54 65.93 0.82 o
1 3 2 0.64 0.52 0.05 o
2 3 2 1.67 1.97 0.08 o
3 3 2 0.11 0.33 0.06 o
4 3 2 455.12 459.64 4.59 o
5 3 2 36.91 33.12 0.28 o
6 3 2 60.73 64.81 0.53 o
7 3 2 42.74 42.98 0.40 o
8 3 2 154.83 145.60 1.28 o
0 4 2 51.22 46.05 0.80 o
1 4 2 12.67 11.44 0.20 o
2 4 2 32.30 33.70 0.52 o
3 4 2 18.37 17.33 0.29 o
4 4 2 124.30 126.88 0.94 o
5 4 2 79.32 74.51 0.62 o
6 4 2 177.98 175.31 1.43 o
7 4 2 4.94 4.48 0.10 o
8 4 2 26.54 25.88 0.31 o
1 5 2 8.48 7.26 0.18 o
2 5 2 217.34 214.10 1.34 o
3 5 2 24.22 23.89 0.23 o
4 5 2 112.52 111.28 0.90 o
5 5 2 83.71 81.27 0.74 o
6 5 2 1.49 1.83 0.08 o
7 5 2 26.49 27.54 0.36 o
0 6 2 7.93 7.93 0.18 o
1 6 2 28.92 27.76 0.28 o
2 6 2 22.37 20.61 0.24 o
3 6 2 153.65 150.53 1.17 o
4 6 2 68.32 71.54 0.66 o
5 6 2 36.63 34.01 0.36 o
6 6 2 53.70 54.50 0.58 o
7 6 2 25.24 25.41 0.55 o
1 7 2 4.51 4.66 0.17 o
2 7 2 39.11 41.08 0.43 o
3 7 2 31.70 30.73 0.35 o
4 7 2 0.30 0.85 0.07 o
5 7 2 63.69 64.68 0.99 o
6 7 2 0.12 0.22 0.07 o
0 8 2 0.19 0.21 0.09 o
1 8 2 69.26 70.63 0.66 o
2 8 2 16.77 16.64 0.24 o
3 8 2 76.51 78.00 0.74 o
4 8 2 27.97 28.03 0.41 o
1 9 2 0.00 0.09 0.06 o
2 9 2 52.12 47.94 1.67 o
1 1 3 521.22 523.55 5.99 o
2 1 3 32.22 24.21 0.31 o
3 1 3 268.37 285.46 2.97 o
4 1 3 15.33 17.84 0.29 o
5 1 3 115.01 128.09 0.72 o
6 1 3 3.41 3.16 0.07 o
7 1 3 50.24 55.24 0.42 o
8 1 3 4.77 5.67 0.11 o
9 1 3 21.48 22.30 0.30 o
0 2 3 934.89 915.34 12.04 o
1 2 3 734.80 751.12 7.92 o
2 2 3 139.30 148.45 1.62 o
3 2 3 402.18 425.73 4.03 o
4 2 3 28.12 28.47 0.40 o
5 2 3 29.27 28.77 0.22 o
6 2 3 22.88 24.20 0.21 o
7 2 3 6.00 6.13 0.10 o
8 2 3 2.27 2.30 0.08 o
1 3 3 681.15 666.13 6.79 o
2 3 3 662.14 707.51 7.22 o
3 3 3 39.43 37.26 0.49 o
4 3 3 0.67 1.00 0.04 o
5 3 3 9.33 10.79 0.12 o
6 3 3 47.79 49.95 0.39 o
7 3 3 30.49 30.20 0.29 o
8 3 3 3.76 4.59 0.11 o
0 4 3 297.56 294.01 4.61 o
1 4 3 46.35 43.63 0.63 o
2 4 3 256.82 257.51 3.09 o
3 4 3 89.88 86.62 0.53 o
4 4 3 7.04 7.52 0.11 o
5 4 3 307.91 311.85 2.10 o
6 4 3 86.90 85.52 0.74 o
7 4 3 32.15 32.00 0.35 o
8 4 3 13.86 12.71 0.20 o
1 5 3 198.80 187.06 1.05 o
2 5 3 35.55 34.93 0.25 o
3 5 3 115.39 111.33 0.71 o
4 5 3 235.72 234.18 1.58 o
5 5 3 1.45 1.80 0.07 o
6 5 3 34.49 33.97 0.33 o
7 5 3 13.05 13.67 0.26 o
0 6 3 350.45 348.23 3.09 o
1 6 3 256.76 257.59 1.67 o
2 6 3 79.26 80.28 0.58 o
3 6 3 195.17 202.81 1.44 o
4 6 3 5.51 6.64 0.15 o
5 6 3 27.46 26.61 0.28 o
6 6 3 4.12 3.80 0.10 o
1 7 3 188.58 198.97 1.45 o
2 7 3 313.33 320.22 2.26 o
3 7 3 1.21 1.51 0.07 o
4 7 3 8.35 8.40 0.15 o
5 7 3 12.57 13.22 0.21 o
0 8 3 17.46 17.78 0.32 o
1 8 3 12.60 14.40 0.20 o
2 8 3 27.98 28.70 0.33 o
3 8 3 0.00 0.16 0.05 o
4 8 3 15.68 15.66 0.33 o
0 0 4 338.84 310.74 6.68 o
1 0 4 589.01 577.60 10.02 o
2 0 4 240.03 266.56 4.32 o
3 0 4 267.62 255.20 3.82 o
4 0 4 782.58 808.90 6.31 o
5 0 4 82.95 86.65 0.73 o
6 0 4 23.38 23.08 0.27 o
7 0 4 15.88 14.73 0.22 o
8 0 4 11.40 12.51 0.23 o
1 1 4 758.79 776.08 8.51 o
2 1 4 186.86 182.75 1.92 o
3 1 4 310.59 316.06 3.36 o
4 1 4 48.03 51.66 0.32 o
5 1 4 51.47 53.03 0.35 o
6 1 4 25.40 26.28 0.21 o
7 1 4 22.36 21.92 0.20 o
8 1 4 25.74 26.46 0.27 o
0 2 4 1065.61 1031.48 15.66 o
1 2 4 31.97 32.38 0.41 o
2 2 4 65.04 69.67 0.80 o
3 2 4 19.46 16.34 0.27 o
4 2 4 4.69 4.98 0.08 o
5 2 4 90.19 89.48 0.63 o
6 2 4 157.01 159.00 0.96 o
7 2 4 26.30 25.39 0.23 o
8 2 4 78.48 74.93 0.66 o
1 3 4 213.28 240.65 3.20 o
2 3 4 199.69 202.87 2.31 o
3 3 4 135.09 133.17 0.77 o
4 3 4 0.06 0.13 0.04 o
5 3 4 57.51 59.46 0.41 o
6 3 4 17.97 17.43 0.17 o
7 3 4 149.70 150.00 1.18 o
8 3 4 0.00 0.07 0.05 o
0 4 4 118.86 119.93 1.01 o
1 4 4 57.64 52.04 0.34 o
2 4 4 218.90 215.57 1.25 o
3 4 4 64.83 61.61 0.40 o
4 4 4 61.31 59.82 0.42 o
5 4 4 3.60 3.42 0.08 o
6 4 4 10.53 11.78 0.17 o
7 4 4 12.04 11.39 0.16 o
1 5 4 359.89 359.38 2.02 o
2 5 4 14.27 15.77 0.16 o
3 5 4 5.09 5.61 0.10 o
4 5 4 22.69 23.69 0.21 o
5 5 4 56.42 55.20 0.43 o
6 5 4 0.14 0.35 0.05 o
7 5 4 17.08 15.18 0.33 o
0 6 4 307.36 307.31 2.61 o
1 6 4 7.60 6.90 0.10 o
2 6 4 137.92 138.06 0.86 o
3 6 4 9.23 9.13 0.12 o
4 6 4 1.14 1.40 0.06 o
5 6 4 0.01 0.07 0.05 o
6 6 4 39.53 36.80 0.54 o
1 7 4 96.09 99.37 0.73 o
2 7 4 11.03 12.07 0.17 o
3 7 4 1.00 1.45 0.07 o
4 7 4 32.54 31.42 0.36 o
5 7 4 0.02 0.07 0.09 o
0 8 4 223.51 229.63 2.73 o
1 8 4 2.21 2.74 0.09 o
2 8 4 28.27 29.15 0.31 o
3 8 4 0.33 0.32 0.10 o
1 1 5 159.54 152.69 2.04 o
2 1 5 10.95 14.70 0.27 o
3 1 5 224.57 228.62 1.31 o
4 1 5 21.20 22.33 0.19 o
5 1 5 418.60 425.20 2.60 o
6 1 5 3.59 3.56 0.08 o
7 1 5 132.65 128.56 0.93 o
8 1 5 0.82 0.64 0.05 o
0 2 5 255.25 247.32 4.79 o
1 2 5 38.14 45.01 0.67 o
2 2 5 0.63 0.61 0.04 o
3 2 5 87.23 94.98 0.58 o
4 2 5 41.90 44.75 0.31 o
5 2 5 9.56 10.66 0.13 o
6 2 5 5.72 7.13 0.10 o
7 2 5 9.54 9.85 0.13 o
1 3 5 77.86 87.18 0.55 o
2 3 5 0.44 0.53 0.04 o
3 3 5 11.73 12.38 0.13 o
4 3 5 1.26 2.44 0.09 o
5 3 5 147.83 145.44 0.96 o
6 3 5 3.69 3.00 0.07 o
7 3 5 218.07 208.70 1.71 o
0 4 5 138.00 141.66 1.21 o
1 4 5 41.08 43.28 0.32 o
2 4 5 54.83 54.49 0.40 o
3 4 5 103.21 105.66 0.71 o
4 4 5 147.85 153.21 0.99 o
5 4 5 13.28 13.13 0.14 o
6 4 5 26.23 25.29 0.27 o
7 4 5 10.14 9.12 0.22 o
1 5 5 5.28 4.37 0.09 o
2 5 5 34.47 35.81 0.30 o
3 5 5 283.82 285.64 2.01 o
4 5 5 17.05 19.64 0.19 o
5 5 5 41.00 40.18 0.35 o
6 5 5 1.41 0.64 0.05 o
0 6 5 105.38 110.64 1.05 o
1 6 5 7.49 8.03 0.11 o
2 6 5 1.22 1.23 0.05 o
3 6 5 33.25 32.45 0.27 o
4 6 5 5.56 5.27 0.10 o
5 6 5 5.81 4.97 0.10 o
1 7 5 136.61 146.18 1.00 o
2 7 5 33.70 32.45 0.29 o
3 7 5 6.17 7.93 0.14 o
4 7 5 24.82 22.21 1.54 o
0 8 5 116.32 120.87 4.53 o
0 0 6 68.43 59.44 4.16 o
1 0 6 468.48 458.04 6.52 o
2 0 6 181.71 170.94 1.76 o
3 0 6 720.23 739.41 6.46 o
4 0 6 371.95 376.01 3.44 o
5 0 6 8.56 8.73 0.18 o
6 0 6 0.22 0.21 0.07 o
7 0 6 44.07 43.92 0.58 o
1 1 6 95.82 92.28 0.83 o
2 1 6 131.82 133.08 0.92 o
3 1 6 100.79 100.29 0.68 o
4 1 6 0.10 0.42 0.05 o
5 1 6 0.05 0.17 0.05 o
6 1 6 15.87 15.94 0.18 o
7 1 6 46.42 46.65 0.40 o
0 2 6 411.07 420.44 5.25 o
1 2 6 7.07 7.05 0.11 o
2 2 6 28.65 26.96 0.24 o
3 2 6 184.38 182.10 1.17 o
4 2 6 0.03 0.24 0.04 o
5 2 6 152.64 150.30 1.08 o
6 2 6 104.70 105.61 0.80 o
7 2 6 21.02 20.65 0.25 o
1 3 6 12.33 11.60 0.15 o
2 3 6 3.30 4.13 0.09 o
3 3 6 94.74 101.46 0.74 o
4 3 6 39.11 41.02 0.34 o
5 3 6 14.62 15.75 0.17 o
6 3 6 10.69 10.53 0.13 o
0 4 6 0.62 1.45 0.10 o
1 4 6 26.87 23.88 0.23 o
2 4 6 44.52 42.07 0.36 o
3 4 6 44.71 38.96 0.33 o
4 4 6 87.05 81.86 0.60 o
5 4 6 0.01 0.21 0.05 o
6 4 6 8.46 8.45 0.12 o
1 5 6 9.84 12.25 0.16 o
2 5 6 1.09 1.02 0.09 o
3 5 6 3.36 4.42 0.08 o
4 5 6 0.25 0.12 0.04 o
5 5 6 9.32 8.83 0.12 o
0 6 6 5.77 7.27 0.16 o
1 6 6 0.66 1.38 0.06 o
2 6 6 16.96 16.29 0.18 o
3 6 6 8.12 10.46 0.13 o
4 6 6 17.56 14.20 0.19 o
1 7 6 7.82 9.73 0.12 o
2 7 6 19.76 22.46 0.42 o
1 1 7 490.00 479.41 6.40 o
2 1 7 101.13 103.70 1.00 o
3 1 7 51.63 52.96 0.48 o
4 1 7 16.95 17.48 0.20 o
5 1 7 44.31 48.32 0.60 o
6 1 7 0.36 0.52 0.05 o
0 2 7 6.28 9.32 0.28 o
1 2 7 62.02 67.07 0.67 o
2 2 7 0.42 0.40 0.05 o
3 2 7 51.21 56.09 0.50 o
4 2 7 0.13 0.48 0.08 o
5 2 7 5.49 5.84 0.12 o
6 2 7 17.98 18.03 0.22 o
1 3 7 279.36 266.35 2.22 o
2 3 7 40.25 46.69 0.41 o
3 3 7 7.29 6.02 0.15 o
4 3 7 24.90 24.81 0.27 o
5 3 7 6.37 5.92 0.10 o
0 4 7 1.83 0.58 0.08 o
1 4 7 19.24 20.28 0.32 o
2 4 7 7.94 10.42 0.15 o
3 4 7 3.95 5.19 0.11 o
4 4 7 16.66 16.59 0.20 o
5 4 7 70.56 66.59 1.08 o
1 5 7 17.08 12.44 0.17 o
2 5 7 27.03 23.81 0.28 o
3 5 7 38.75 35.36 0.33 o
4 5 7 31.43 30.94 0.51 o
0 6 7 79.84 91.85 1.07 o
1 6 7 43.81 45.80 0.40 o
2 6 7 10.61 12.73 0.18 o
2 0 8 71.75 68.94 1.57 o
3 0 8 16.68 17.24 0.45 o
4 0 8 0.98 1.42 0.12 o
5 0 8 82.05 78.29 1.43 o
2 1 8 117.79 120.67 1.76 o
3 1 8 6.75 6.99 0.21 o
4 1 8 10.22 10.17 0.19 o
5 1 8 18.15 17.43 0.34 o
0 2 8 46.84 39.73 2.04 o
1 2 8 123.44 120.68 3.21 o
2 2 8 53.66 51.08 0.71 o
3 2 8 103.71 98.35 1.13 o
4 2 8 22.36 21.25 0.29 o
1 3 8 27.70 29.91 0.41 o
2 3 8 8.08 6.31 0.15 o
3 3 8 0.02 0.01 0.06 o
4 3 8 19.28 18.89 0.30 o
0 4 8 6.77 4.07 0.15 o
1 4 8 0.01 0.07 0.05 o
2 4 8 7.97 6.19 0.14 o
3 4 8 12.84 10.51 0.23 o