data_2105865
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.6634
_cell_length_b                   5.6634
_cell_length_c                   13.6450
_exptl_crystal_F_000             200.00
_reflns_d_resolution_high        0.7722
_[local]_cod_data_source_file    zb50412PNO_0.71GPasup2.hkl
_[local]_cod_data_source_block   2PNO_0.71GPa
_shelx_title                     ' 1 in P4(1)2(1)2'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            68.59
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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
1 1 0 838.98 845.62 7.33 o
1 2 0 31.04 28.62 0.71 o
2 2 0 96.17 89.62 0.97 o
3 4 0 26.89 37.79 5.20 o
4 4 0 113.14 128.89 3.54 o
4 5 0 19.16 19.07 6.44 o
1 1 1 45.19 44.81 1.28 o
-1 2 1 282.54 347.33 4.36 o
1 2 1 282.59 328.13 5.57 o
2 2 1 368.86 373.58 2.40 o
-2 3 1 180.99 182.99 2.13 o
2 3 1 180.91 189.21 3.85 o
3 3 1 13.84 12.87 0.83 o
-3 4 1 17.38 18.03 1.04 o
3 4 1 17.45 16.43 1.06 o
4 4 1 48.83 46.48 1.25 o
-4 5 1 16.50 17.72 4.39 o
4 5 1 16.49 10.72 3.21 o
1 1 2 1515.98 1508.61 11.09 o
-1 2 2 156.13 169.08 5.39 o
1 2 2 156.19 158.87 1.32 o
2 2 2 10.43 13.92 1.15 o
-2 3 2 83.47 75.08 1.78 o
2 3 2 83.17 75.15 1.96 o
3 3 2 12.36 11.91 0.74 o
-3 4 2 15.49 11.02 1.94 o
4 4 2 108.08 125.08 2.45 o
-4 5 2 18.30 13.09 4.26 o
4 5 2 18.30 19.82 4.85 o
0 1 3 494.16 629.68 8.55 o
1 1 3 1647.00 1602.50 9.83 o
-1 2 3 77.84 79.10 1.62 o
1 2 3 78.04 82.13 0.78 o
2 2 3 92.13 86.65 0.90 o
-2 3 3 71.10 68.47 1.21 o
2 3 3 71.04 68.74 1.90 o
3 3 3 41.65 39.53 0.77 o
-3 4 3 53.01 49.81 1.33 o
3 4 3 52.96 51.44 1.40 o
4 4 3 0.74 3.04 1.06 o
5 5 3 7.34 7.08 1.89 o
0 0 4 4704.82 3537.06 22.01 o
0 1 4 962.52 1042.68 8.58 o
1 1 4 754.09 775.46 5.67 o
-1 2 4 153.11 151.13 3.79 o
1 2 4 153.45 149.43 3.06 o
2 2 4 197.21 194.28 2.14 o
-2 3 4 10.36 10.08 0.54 o
2 3 4 10.35 10.46 0.51 o
3 3 4 195.43 217.41 3.91 o
-3 4 4 65.40 64.06 1.74 o
3 4 4 65.37 62.44 1.67 o
4 4 4 28.65 32.52 1.28 o
4 5 4 2.46 2.57 2.28 o
5 5 4 9.28 12.18 2.00 o
0 1 5 395.02 399.50 4.82 o
1 1 5 76.17 80.91 1.23 o
-1 2 5 47.51 48.96 1.39 o
1 2 5 47.64 52.74 1.86 o
2 2 5 84.40 92.84 1.91 o
-2 3 5 3.03 3.68 0.62 o
-1 3 5 40.51 33.74 1.38 o
1 3 5 40.58 40.63 2.03 o
2 3 5 3.01 3.94 0.57 o
3 3 5 138.16 133.83 2.27 o
-3 4 5 7.96 7.51 1.29 o
2 4 5 126.68 130.95 4.63 o
3 4 5 7.98 6.72 1.34 o
4 4 5 43.44 42.93 1.94 o
0 1 6 39.27 33.76 1.11 o
1 1 6 338.30 315.81 3.88 o
-1 2 6 179.46 182.60 2.65 o
0 2 6 161.27 163.73 4.39 o
1 2 6 179.52 180.73 2.00 o
2 2 6 448.32 473.01 6.19 o
-2 3 6 190.69 181.33 2.28 o
-1 3 6 30.83 27.65 2.53 o
1 3 6 30.82 32.25 1.39 o
2 3 6 190.42 190.92 2.86 o
3 3 6 2.91 3.58 0.56 o
-3 4 6 30.68 29.31 1.60 o
-2 4 6 51.58 43.75 4.15 o
2 4 6 51.61 62.04 4.76 o
3 4 6 30.63 30.94 1.81 o
4 4 6 5.58 6.94 1.44 o
-4 5 6 1.85 3.98 2.30 o
4 5 6 1.85 3.19 2.39 o
0 1 7 106.06 102.10 1.75 o
1 1 7 641.41 663.01 6.53 o
-1 2 7 20.03 19.53 0.81 o
0 2 7 105.80 108.47 2.47 o
1 2 7 20.08 19.72 0.93 o
2 2 7 5.78 5.41 0.65 o
-2 3 7 48.70 44.80 1.12 o
-1 3 7 36.41 32.86 3.85 o
1 3 7 36.40 34.11 2.69 o
2 3 7 48.64 46.84 1.19 o
3 3 7 3.60 3.08 0.71 o
-3 4 7 13.61 14.49 1.52 o
-2 4 7 15.48 12.63 2.28 o
2 4 7 15.53 14.53 1.92 o
3 4 7 13.64 14.85 1.63 o
-4 5 7 9.34 6.50 3.57 o
4 5 7 9.33 10.96 4.80 o
0 0 8 1.00 1.70 0.33 o
0 1 8 13.51 14.22 0.66 o
1 1 8 211.39 203.34 2.34 o
-1 2 8 41.48 40.79 1.29 o
1 2 8 41.58 40.95 1.54 o
2 2 8 301.11 316.45 4.35 o
-2 3 8 3.17 3.43 1.37 o
2 3 8 3.16 2.77 0.87 o
3 3 8 478.44 511.20 19.09 o
-3 4 8 13.24 9.71 1.33 o
-2 4 8 48.81 43.74 3.71 o
2 4 8 48.78 50.44 2.82 o
3 4 8 13.24 14.44 1.50 o
0 1 9 135.05 149.29 3.98 o
1 1 9 167.86 163.48 2.71 o
-1 2 9 13.13 13.45 1.07 o
0 2 9 94.79 93.68 3.19 o
1 2 9 13.13 12.98 0.96 o
-2 3 9 62.23 61.88 2.17 o
-1 3 9 7.28 6.36 2.38 o
1 3 9 7.30 5.41 1.98 o
2 3 9 62.25 65.23 3.15 o
3 3 9 12.03 17.16 4.51 o
-3 4 9 3.24 4.13 1.40 o
-2 4 9 6.32 7.26 2.03 o
2 4 9 6.32 7.38 2.30 o
3 4 9 3.21 4.19 1.52 o
1 1 10 31.08 26.23 0.68 o
-1 2 10 54.41 52.70 1.65 o
0 2 10 10.63 9.64 0.98 o
1 2 10 54.40 56.08 1.65 o
2 2 10 302.14 305.97 10.76 o
-2 3 10 105.79 104.70 2.17 o
-1 3 10 3.45 3.51 1.41 o
1 3 10 3.46 4.94 1.29 o
2 3 10 105.85 108.80 3.07 o
3 3 10 7.42 14.92 5.97 o
-3 4 10 16.26 16.25 2.26 o
-2 4 10 22.45 22.61 2.72 o
2 4 10 22.45 26.10 3.07 o
3 4 10 16.27 14.83 2.09 o
0 1 11 95.55 101.93 1.72 o
1 1 11 5.55 4.20 0.76 o
-1 2 11 10.85 10.07 1.08 o
0 2 11 59.80 65.05 2.02 o
1 2 11 10.82 11.94 1.27 o
-2 3 11 26.36 25.98 1.42 o
-1 3 11 4.50 5.17 1.70 o
1 3 11 4.47 3.42 1.46 o
2 3 11 26.36 24.75 1.43 o
-3 4 11 5.15 11.07 5.53 o
-2 4 11 22.70 20.93 3.87 o
2 4 11 22.68 25.39 3.40 o
3 4 11 5.16 5.63 2.00 o
0 1 12 42.32 46.77 1.01 o
1 1 12 54.36 40.62 5.40 o
-1 2 12 19.70 21.40 1.38 o
1 2 12 19.61 20.66 1.43 o
-2 3 12 1.04 2.79 1.66 o
-1 3 12 2.29 4.25 1.51 o
1 3 12 2.29 3.85 1.24 o
2 3 12 1.05 3.51 1.25 o
-3 4 12 18.63 21.03 4.45 o
-2 4 12 27.04 27.48 5.14 o
2 4 12 27.09 21.85 3.74 o
0 1 13 2.38 2.64 0.69 o
-1 2 13 8.33 8.31 1.55 o
0 2 13 8.40 11.13 1.45 o
1 2 13 8.31 6.33 1.90 o
-2 3 13 5.44 2.82 2.13 o
-1 3 13 17.94 8.35 6.75 o
1 3 13 17.93 18.15 1.75 o
0 1 14 23.99 22.70 1.13 o
1 1 14 26.32 25.03 1.68 o
-1 2 14 21.22 22.28 2.14 o
0 2 14 32.57 31.44 1.39 o
1 2 14 21.19 22.45 2.25 o
-2 3 14 24.56 28.00 4.92 o
2 3 14 24.64 25.67 4.54 o
1 1 15 15.41 16.50 1.73 o
0 2 15 15.90 15.68 1.32 o
-1 3 15 5.40 5.33 2.17 o
1 3 15 5.40 7.74 2.80 o
1 1 16 19.02 21.92 3.67 o
1 1 17 1.87 4.14 2.26 o
0 2 17 2.38 4.07 2.03 o