data_2239460
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.4065
_cell_length_b                   7.4065
_cell_length_c                   7.6235
_exptl_crystal_F_000             184.00
_reflns_d_resolution_high        0.7705
_[local]_cod_data_source_file    hb7192Isup2.hkl
_[local]_cod_data_source_block   I
_shelx_title                     ' ri9 in I-42m (No. 121)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            33.88
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y, -z'
'-y, -x, z'
'-x, y, -z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, x+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 0 300.47 256.00 3.64 o
2 2 0 751.44 650.01 11.03 o
1 3 0 229.77 247.41 3.03 o
3 3 0 30.08 56.85 1.00 o
0 4 0 47.63 73.33 0.81 o
2 4 0 4.30 3.06 0.06 o
4 4 0 437.25 468.09 6.07 o
1 5 0 32.62 45.62 0.49 o
3 5 0 8.48 11.99 0.14 o
5 5 0 25.59 26.79 0.63 o
0 6 0 0.29 0.72 0.08 o
2 6 0 137.44 132.84 1.22 o
4 6 0 13.62 11.66 0.15 o
6 6 0 15.07 18.84 0.33 o
1 7 0 0.01 0.23 0.05 o
3 7 0 116.07 103.92 1.02 o
5 7 0 3.58 3.92 0.07 o
0 8 0 85.22 81.02 1.00 o
2 8 0 7.51 5.83 0.08 o
4 8 0 1.09 2.35 0.06 o
1 9 0 5.44 6.31 0.08 o
3 9 0 0.31 1.28 0.06 o
-1 2 1 1147.94 1008.96 2.76 o
-2 3 1 564.60 639.34 8.45 o
0 3 1 80.54 67.45 0.80 o
2 3 1 564.63 637.92 11.07 o
-3 4 1 304.76 300.41 3.14 o
-1 4 1 12.61 7.97 0.09 o
1 4 1 12.66 7.85 0.11 o
3 4 1 304.62 303.62 3.59 o
-4 5 1 132.60 128.02 1.74 o
-2 5 1 2.91 3.72 0.06 o
0 5 1 4.33 8.40 0.11 o
2 5 1 2.93 3.79 0.06 o
4 5 1 132.60 129.03 1.33 o
-5 6 1 28.29 24.17 0.30 o
-3 6 1 50.02 46.43 0.50 o
-1 6 1 7.33 9.87 0.07 o
1 6 1 7.35 10.11 0.12 o
3 6 1 50.07 46.94 0.50 o
5 6 1 28.27 23.99 0.30 o
-6 7 1 10.17 13.44 0.28 o
-4 7 1 20.59 18.60 0.22 o
-2 7 1 40.61 39.69 0.39 o
0 7 1 67.31 62.20 0.54 o
2 7 1 40.64 40.39 0.50 o
4 7 1 20.58 19.23 0.22 o
6 7 1 10.17 13.17 0.26 o
-5 8 1 9.28 10.35 0.20 o
-3 8 1 5.94 5.54 0.07 o
-1 8 1 40.46 39.03 0.30 o
1 8 1 40.47 39.62 0.42 o
3 8 1 5.94 5.60 0.09 o
5 8 1 9.26 10.51 0.21 o
-2 9 1 5.67 6.51 0.09 o
0 9 1 33.50 35.01 0.34 o
2 9 1 5.67 6.69 0.09 o
0 0 2 182.69 173.65 7.11 o
-1 1 2 597.04 623.41 10.63 o
1 1 2 596.37 629.73 13.49 o
0 2 2 308.01 306.80 3.20 o
-3 3 2 19.79 16.87 0.51 o
-1 3 2 102.75 107.03 0.91 o
1 3 2 102.66 108.54 1.11 o
3 3 2 19.80 16.84 0.24 o
-4 4 2 260.77 252.56 3.66 o
-2 4 2 58.69 54.40 0.50 o
0 4 2 117.17 112.19 1.39 o
2 4 2 58.66 55.45 0.58 o
4 4 2 260.82 255.49 4.56 o
-5 5 2 54.84 45.29 0.70 o
-3 5 2 74.25 73.52 0.58 o
-1 5 2 149.79 141.04 1.42 o
1 5 2 149.70 140.25 1.29 o
3 5 2 74.19 74.73 0.92 o
5 5 2 54.90 46.33 0.76 o
-6 6 2 70.60 75.34 1.63 o
-4 6 2 4.24 4.10 0.08 o
-2 6 2 105.98 89.82 0.74 o
0 6 2 37.10 41.33 0.61 o
2 6 2 106.09 90.46 1.03 o
4 6 2 4.24 4.09 0.08 o
6 6 2 70.49 74.98 1.86 o
-5 7 2 13.89 15.24 0.26 o
-3 7 2 18.34 18.45 0.22 o
-1 7 2 13.70 12.28 0.11 o
1 7 2 13.70 12.33 0.14 o
3 7 2 18.33 18.80 0.21 o
5 7 2 13.87 15.09 0.24 o
-4 8 2 3.71 3.03 0.07 o
-2 8 2 8.17 6.95 0.10 o
0 8 2 82.13 80.60 0.88 o
2 8 2 8.18 7.00 0.10 o
4 8 2 3.72 3.13 0.07 o
-1 9 2 24.33 23.20 0.27 o
1 9 2 24.37 23.68 0.26 o
0 1 3 351.93 337.22 5.66 o
-1 2 3 156.29 201.23 1.84 o
1 2 3 156.17 207.02 2.49 o
-2 3 3 130.24 121.91 1.47 o
0 3 3 146.45 133.71 1.19 o
2 3 3 130.10 124.19 2.58 o
-3 4 3 112.81 119.28 1.28 o
-1 4 3 146.61 129.82 1.15 o
1 4 3 146.65 132.92 1.28 o
3 4 3 112.76 123.80 1.25 o
-4 5 3 19.22 21.05 0.27 o
-2 5 3 195.16 190.36 1.96 o
0 5 3 71.11 65.58 0.70 o
2 5 3 195.24 194.71 1.61 o
4 5 3 19.23 21.90 0.24 o
-5 6 3 31.37 35.98 0.47 o
-3 6 3 50.11 48.65 0.55 o
-1 6 3 86.71 83.58 0.91 o
1 6 3 86.76 83.37 0.88 o
3 6 3 50.17 49.01 0.52 o
5 6 3 31.35 36.46 0.45 o
-4 7 3 7.24 7.87 0.14 o
-2 7 3 41.12 43.03 0.49 o
0 7 3 5.68 8.45 0.14 o
2 7 3 41.16 43.77 0.45 o
4 7 3 7.24 7.96 0.13 o
-3 8 3 9.82 9.37 0.15 o
-1 8 3 4.84 3.28 0.06 o
1 8 3 4.85 3.33 0.07 o
3 8 3 9.82 9.58 0.16 o
0 9 3 11.23 9.79 0.15 o
0 0 4 79.66 97.69 3.43 o
-1 1 4 89.16 91.30 1.71 o
1 1 4 89.30 93.65 2.93 o
-2 2 4 262.76 254.75 4.15 o
0 2 4 101.06 118.56 1.15 o
2 2 4 262.74 274.82 4.89 o
-3 3 4 138.30 148.61 2.66 o
-1 3 4 89.49 94.40 0.97 o
1 3 4 89.48 97.98 1.03 o
3 3 4 138.35 154.55 3.06 o
-4 4 4 3.55 6.98 0.18 o
-2 4 4 11.88 12.06 0.18 o
0 4 4 312.06 344.80 3.93 o
2 4 4 11.90 12.63 0.17 o
4 4 4 3.56 7.06 0.25 o
-5 5 4 22.06 19.86 0.42 o
-3 5 4 16.83 17.74 0.21 o
-1 5 4 7.67 10.55 0.14 o
1 5 4 7.67 10.88 0.15 o
3 5 4 16.86 18.64 0.16 o
5 5 4 22.08 20.99 0.41 o
-6 6 4 8.94 8.25 0.15 o
-4 6 4 6.55 6.40 0.08 o
-2 6 4 80.70 76.38 1.03 o
0 6 4 36.17 31.23 0.37 o
2 6 4 80.82 77.42 0.76 o
4 6 4 6.54 6.53 0.07 o
6 6 4 8.92 8.09 0.20 o
-5 7 4 6.65 6.72 0.13 o
-3 7 4 0.55 0.43 0.06 o
-1 7 4 53.81 55.97 0.89 o
1 7 4 53.83 55.67 0.66 o
3 7 4 0.56 0.45 0.07 o
5 7 4 6.65 6.77 0.14 o
-2 8 4 2.04 2.28 0.06 o
0 8 4 1.04 1.89 0.06 o
2 8 4 2.04 2.28 0.07 o
0 1 5 151.76 148.72 2.30 o
-1 2 5 33.84 35.34 0.24 o
1 2 5 33.83 36.76 0.53 o
-2 3 5 60.78 54.98 0.64 o
0 3 5 109.38 114.57 0.89 o
2 3 5 60.80 58.70 0.72 o
-3 4 5 29.01 24.92 0.44 o
-1 4 5 118.29 107.05 1.23 o
1 4 5 118.27 111.25 1.42 o
3 4 5 29.08 25.67 0.42 o
-4 5 5 7.56 6.92 0.11 o
-2 5 5 10.21 12.42 0.15 o
0 5 5 102.97 96.32 1.08 o
2 5 5 10.22 12.90 0.15 o
4 5 5 7.58 6.94 0.13 o
-5 6 5 0.39 0.48 0.06 o
-3 6 5 1.48 2.21 0.06 o
-1 6 5 7.11 7.45 0.11 o
1 6 5 7.12 7.52 0.08 o
3 6 5 1.48 2.36 0.07 o
5 6 5 0.38 0.48 0.06 o
-4 7 5 18.02 17.22 0.22 o
-2 7 5 4.32 4.54 0.09 o
0 7 5 8.54 8.53 0.12 o
2 7 5 4.32 4.74 0.07 o
4 7 5 18.02 17.88 0.25 o
-1 8 5 0.03 0.34 0.06 o
1 8 5 0.03 0.24 0.06 o
0 0 6 95.88 86.94 3.10 o
-1 1 6 73.04 73.17 1.21 o
1 1 6 73.05 76.35 1.46 o
-2 2 6 112.04 95.84 1.23 o
0 2 6 7.77 8.35 0.11 o
2 2 6 112.13 101.03 2.14 o
-3 3 6 49.70 48.27 1.01 o
-1 3 6 16.94 14.09 0.14 o
1 3 6 16.97 14.42 0.20 o
3 3 6 49.68 50.38 0.99 o
-4 4 6 6.66 10.02 0.24 o
-2 4 6 2.33 2.48 0.06 o
0 4 6 146.05 135.20 1.27 o
2 4 6 2.33 2.64 0.07 o
4 4 6 6.63 10.58 0.24 o
-5 5 6 7.16 8.01 0.18 o
-3 5 6 0.29 0.59 0.06 o
-1 5 6 27.47 24.63 0.34 o
1 5 6 27.51 25.17 0.29 o
3 5 6 0.28 0.73 0.06 o
5 5 6 7.14 8.43 0.16 o
-4 6 6 4.22 4.51 0.09 o
-2 6 6 6.96 7.07 0.10 o
0 6 6 0.83 1.13 0.06 o
2 6 6 6.94 7.22 0.11 o
4 6 6 4.22 4.82 0.11 o
-3 7 6 1.89 1.54 0.06 o
-1 7 6 3.28 3.74 0.07 o
1 7 6 3.28 3.83 0.10 o
3 7 6 1.90 1.43 0.08 o
0 1 7 27.39 26.77 0.39 o
-1 2 7 35.45 34.42 0.47 o
1 2 7 35.42 35.25 0.33 o
-2 3 7 37.25 35.14 0.47 o
0 3 7 14.46 19.50 0.16 o
2 3 7 37.26 35.77 0.34 o
-3 4 7 3.93 4.13 0.07 o
-1 4 7 5.59 7.02 0.10 o
1 4 7 5.59 7.26 0.11 o
3 4 7 3.92 4.46 0.07 o
-4 5 7 3.35 2.62 0.07 o
-2 5 7 9.96 10.43 0.17 o
0 5 7 3.19 3.44 0.06 o
2 5 7 9.93 10.62 0.14 o
4 5 7 3.35 2.78 0.08 o
-3 6 7 4.26 4.56 0.10 o
-1 6 7 14.84 14.47 0.22 o
1 6 7 14.81 14.33 0.20 o
3 6 7 4.25 4.79 0.09 o
0 0 8 54.25 53.76 1.73 o
-1 1 8 14.57 14.86 0.43 o
1 1 8 14.54 15.27 0.38 o
-2 2 8 9.18 9.92 0.22 o
0 2 8 2.32 2.40 0.06 o
2 2 8 9.21 10.15 0.19 o
-3 3 8 1.64 1.24 0.09 o
-1 3 8 0.54 0.72 0.06 o
1 3 8 0.55 0.70 0.06 o
3 3 8 1.64 1.19 0.10 o
-4 4 8 9.32 8.01 0.53 o
-2 4 8 8.91 8.49 0.10 o
0 4 8 0.56 0.61 0.06 o
2 4 8 8.91 8.59 0.16 o
4 4 8 9.32 8.04 0.25 o
-1 5 8 11.37 11.37 0.18 o
1 5 8 11.37 11.56 0.21 o
0 1 9 0.08 0.14 0.06 o
-1 2 9 9.09 8.00 0.14 o
1 2 9 9.10 7.84 0.13 o
-2 3 9 0.97 0.98 0.06 o
0 3 9 5.05 5.34 0.10 o
2 3 9 0.97 1.00 0.06 o