#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100606.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_2100606_Fobs
loop_
_publ_author_name
'Fabbiani, Francesca P. A.'
'Allan, David R.'
'Parsons, Simon'
'Pulham, Colin R.'
_publ_section_title
;
 Exploration of the high-pressure behaviour of polycyclic aromatic
 hydrocarbons: naphthalene, phenanthrene and pyrene
;
_journal_coeditor_code           BS5035
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              826
_journal_page_last               842
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 124.548
_cell_angle_gamma                90.000
_cell_length_a                   7.6778
_cell_length_b                   5.7210
_cell_length_c                   8.3952
_exptl_crystal_F_000             136.00
_reflns_d_resolution_high        0.8048
_[local]_cod_data_source_file    bs5035naphthalene_2.1_GPasup6.hkl
_[local]_cod_data_source_block   naphthalene_2.1_GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_refln_list_code           4
_shelx_f_calc_maximum            47.39
_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+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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 2245.56 2482.91 61.17 o
4 0 0 30.20 25.09 2.80 o
6 0 0 46.76 61.50 10.42 o
1 1 0 1566.97 1583.22 23.80 o
2 1 0 1423.28 1468.02 21.31 o
3 1 0 28.07 27.53 3.43 o
4 1 0 236.42 260.68 5.52 o
5 1 0 22.68 27.97 2.82 o
6 1 0 4.27 3.15 3.64 o
7 1 0 4.46 2.19 2.90 o
0 2 0 347.71 290.47 10.75 o
1 2 0 110.90 110.21 3.00 o
2 2 0 90.52 91.78 3.31 o
3 2 0 193.16 216.46 3.38 o
4 2 0 5.28 6.46 3.15 o
5 2 0 19.04 14.54 9.23 o
6 2 0 1.16 4.96 4.40 o
7 2 0 0.76 2.29 3.03 o
1 3 0 54.03 59.19 7.09 o
2 3 0 0.02 0.79 0.81 o
3 3 0 13.45 10.25 4.50 o
4 3 0 0.08 4.78 3.86 o
5 3 0 8.52 12.41 6.28 o
6 3 0 1.96 3.94 3.76 o
0 4 0 21.11 11.75 10.42 o
1 4 0 0.12 1.53 1.65 o
2 4 0 6.57 5.19 2.39 o
3 4 0 0.74 3.00 3.64 o
4 4 0 3.17 2.95 2.90 o
5 4 0 10.65 11.67 5.70 o
6 4 0 10.46 8.95 5.97 o
1 5 0 7.94 7.60 8.16 o
2 5 0 2.81 9.89 10.47 o
3 5 0 0.45 3.89 4.78 o
4 5 0 9.20 10.12 5.34 o
5 5 0 0.01 2.90 3.31 o
-8 0 1 43.53 12.71 10.58 o
-6 0 1 97.75 125.29 5.24 o
-4 0 1 4.23 24.03 6.86 o
-2 0 1 1636.05 2252.54 46.60 o
-8 1 1 2.47 3.15 4.12 o
-7 1 1 9.64 9.33 7.35 o
-6 1 1 40.19 50.90 4.78 o
-5 1 1 23.78 30.69 2.59 o
-4 1 1 617.49 795.27 15.25 o
-3 1 1 552.04 687.85 8.44 o
-2 1 1 1259.62 1567.59 26.67 o
-1 1 1 268.40 286.68 13.86 o
1 1 1 115.24 87.13 3.10 o
2 1 1 0.11 1.09 1.25 o
3 1 1 39.69 35.52 2.62 o
4 1 1 1.33 0.89 1.17 o
-7 2 1 22.30 28.27 5.75 o
-6 2 1 103.84 131.27 9.25 o
-5 2 1 173.77 220.84 6.10 o
-4 2 1 248.36 309.59 5.54 o
-3 2 1 134.45 156.94 3.86 o
-2 2 1 4.32 4.02 2.36 o
-1 2 1 48.31 45.71 3.03 o
0 2 1 251.66 229.86 4.12 o
1 2 1 58.84 49.40 1.73 o
2 2 1 117.64 91.58 2.75 o
3 2 1 3.21 2.72 1.98 o
4 2 1 8.15 9.76 2.59 o
5 2 1 6.03 1.75 2.19 o
-6 3 1 15.13 20.92 8.47 o
-5 3 1 26.16 23.82 5.87 o
-4 3 1 10.74 9.25 2.67 o
-3 3 1 4.74 9.51 1.81 o
-2 3 1 176.01 229.71 5.21 o
-1 3 1 82.23 86.11 2.77 o
0 3 1 189.07 170.29 3.86 o
1 3 1 22.66 18.64 1.58 o
2 3 1 35.65 23.19 1.58 o
3 3 1 0.06 1.78 2.19 o
4 3 1 0.94 3.92 3.05 o
5 3 1 2.70 2.95 2.90 o
6 3 1 1.20 1.50 2.03 o
-6 4 1 2.22 4.88 5.87 o
-5 4 1 9.59 5.19 4.86 o
-4 4 1 9.84 11.70 4.22 o
-3 4 1 32.11 34.45 2.77 o
-2 4 1 26.34 35.21 4.02 o
-1 4 1 14.24 16.63 3.20 o
0 4 1 16.71 10.37 2.54 o
1 4 1 5.62 3.43 1.88 o
2 4 1 0.51 1.65 1.91 o
3 4 1 45.51 33.43 3.94 o
4 4 1 0.08 10.68 6.00 o
5 4 1 41.54 33.10 5.49 o
-5 5 1 0.01 4.40 5.03 o
-4 5 1 1.82 5.52 5.90 o
-2 5 1 2.60 26.92 8.52 o
-1 5 1 17.03 13.47 9.86 o
0 5 1 16.62 12.56 3.58 o
1 5 1 88.05 66.13 5.08 o
2 5 1 0.00 1.40 1.55 o
4 5 1 9.09 3.41 3.46 o
5 5 1 4.22 10.96 6.99 o
-1 6 1 1.75 16.47 7.12 o
0 6 1 34.51 18.79 12.76 o
1 6 1 8.29 3.51 3.61 o
-6 0 2 13.39 12.00 8.54 o
-4 0 2 52.14 59.19 4.65 o
-8 1 2 7.18 12.15 6.15 o
-7 1 2 0.47 6.36 6.00 o
-6 1 2 0.05 3.41 3.08 o
-5 1 2 11.88 13.27 2.26 o
-3 1 2 0.79 1.47 1.02 o
-2 1 2 20.06 21.36 1.83 o
-1 1 2 84.95 96.51 4.88 o
-8 2 2 18.43 23.72 8.19 o
-7 2 2 28.62 28.75 8.24 o
-6 2 2 72.40 100.10 5.36 o
-5 2 2 34.99 45.92 4.47 o
-4 2 2 24.44 31.83 2.82 o
-3 2 2 17.05 33.31 8.29 o
-2 2 2 6.37 6.36 2.87 o
-1 2 2 121.03 102.54 3.41 o
0 2 2 86.54 58.88 2.11 o
1 2 2 4.87 15.08 5.42 o
2 2 2 20.19 13.53 2.57 o
3 2 2 0.20 1.32 1.65 o
-7 3 2 32.64 36.99 6.69 o
-6 3 2 39.10 39.03 9.33 o
-5 3 2 8.83 5.52 3.51 o
-4 3 2 2.97 2.82 1.88 o
-3 3 2 99.14 117.92 4.55 o
-2 3 2 2.77 9.41 3.00 o
-1 3 2 0.00 4.40 3.00 o
0 3 2 30.69 24.71 1.55 o
1 3 2 127.59 90.69 2.26 o
2 3 2 22.50 16.63 1.63 o
3 3 2 41.82 25.91 6.79 o
-7 4 2 1.25 11.42 7.09 o
-6 4 2 9.38 9.94 6.58 o
-5 4 2 1.81 2.54 3.05 o
-4 4 2 166.98 223.15 6.71 o
-3 4 2 31.22 27.28 3.51 o
-2 4 2 209.19 216.36 6.43 o
-1 4 2 67.99 46.88 3.97 o
0 4 2 15.77 11.70 2.36 o
1 4 2 0.07 8.39 3.61 o
2 4 2 15.05 10.58 1.88 o
3 4 2 29.40 30.92 9.76 o
4 4 2 8.94 5.36 6.64 o
5 4 2 7.53 2.19 2.87 o
-4 5 2 3.60 7.83 8.52 o
-3 5 2 47.57 54.56 4.63 o
-2 5 2 59.35 55.48 4.63 o
-1 5 2 158.69 131.98 4.53 o
0 5 2 54.83 52.50 7.22 o
1 5 2 103.32 64.27 5.24 o
4 5 2 6.58 4.07 4.53 o
-3 6 2 19.44 21.38 12.48 o
-2 6 2 8.34 5.19 5.03 o
-1 6 2 1.31 4.58 5.54 o
0 6 2 77.05 63.61 4.86 o
1 6 2 8.61 6.97 3.81 o
-6 0 3 24.24 23.19 3.94 o
-4 0 3 9.88 41.70 8.82 o
-9 1 3 1.82 5.16 5.31 o
-8 1 3 0.01 6.43 5.26 o
-7 1 3 0.76 3.61 3.53 o
-6 1 3 25.03 33.25 3.92 o
-5 1 3 3.40 8.01 2.34 o
-4 1 3 198.07 237.34 10.96 o
-3 1 3 135.86 188.19 11.24 o
-8 2 3 28.38 40.07 8.47 o
-7 2 3 21.81 6.79 6.79 o
-6 2 3 54.13 63.26 4.32 o
-5 2 3 0.33 1.68 1.96 o
-4 2 3 1.58 2.90 1.65 o
-3 2 3 44.59 64.12 3.05 o
-2 2 3 318.02 377.25 6.97 o
-1 2 3 96.14 91.99 4.14 o
-8 3 3 25.56 50.52 8.16 o
-7 3 3 44.83 76.48 5.92 o
-6 3 3 89.89 87.26 5.95 o
-5 3 3 138.39 200.42 4.75 o
-4 3 3 93.27 94.65 4.86 o
-3 3 3 9.60 11.42 1.96 o
-2 3 3 0.85 1.07 1.19 o
-1 3 3 46.20 29.57 2.80 o
0 3 3 68.10 44.09 2.11 o
1 3 3 3.16 3.23 2.29 o
2 3 3 37.04 16.09 6.00 o
-5 4 3 51.62 73.73 3.89 o
-4 4 3 95.44 123.33 3.99 o
-3 4 3 126.29 139.81 4.14 o
-2 4 3 18.67 13.91 2.42 o
-1 4 3 18.66 11.54 2.29 o
0 4 3 2.28 1.25 1.50 o
1 4 3 1.49 2.80 1.96 o
2 4 3 7.24 2.08 2.57 o
-5 5 3 0.00 3.58 4.45 o
-4 5 3 8.05 17.16 4.58 o
-3 5 3 4.97 4.93 4.35 o
-2 5 3 29.09 28.83 3.94 o
-1 5 3 3.37 1.75 1.78 o
0 5 3 3.27 4.12 3.15 o
1 5 3 0.09 1.60 1.78 o
-5 6 3 4.48 1.35 1.83 o
-4 6 3 2.26 3.56 4.42 o
-3 6 3 4.04 2.06 2.16 o
-2 6 3 0.84 2.26 2.67 o
-1 6 3 4.44 5.82 3.53 o
0 6 3 0.61 3.20 2.82 o
1 6 3 3.37 2.90 2.95 o
-6 0 4 180.26 302.50 15.89 o
-9 1 4 1.41 5.95 6.38 o
-8 1 4 14.97 26.26 6.31 o
-7 1 4 13.33 9.92 5.44 o
-6 1 4 15.56 14.87 8.11 o
-5 1 4 102.80 165.74 10.58 o
-8 2 4 55.44 83.06 8.03 o
-7 2 4 22.04 27.41 9.92 o
-5 2 4 12.53 22.32 2.31 o
-4 2 4 160.62 207.61 6.15 o
-3 2 4 14.94 18.13 2.85 o
-5 3 4 0.56 1.12 1.19 o
-4 3 4 9.60 13.93 2.06 o
-3 3 4 0.02 1.32 1.50 o
-2 3 4 47.25 29.06 2.47 o
-1 3 4 108.48 77.06 3.56 o
-5 4 4 0.75 3.51 3.10 o
-4 4 4 1.80 1.60 1.53 o
-3 4 4 30.76 24.94 5.16 o
-2 4 4 33.87 20.59 2.47 o
-1 4 4 58.76 46.70 3.94 o
0 4 4 49.72 36.76 3.20 o
1 4 4 0.91 2.67 3.00 o
-5 5 4 0.84 2.57 2.36 o
-4 5 4 6.12 9.92 3.13 o
-3 5 4 0.73 1.60 1.75 o
-2 5 4 11.58 18.56 4.47 o
-1 5 4 3.29 3.20 3.53 o
0 5 4 2.52 6.53 3.13 o
1 5 4 3.42 7.93 6.86 o
-5 6 4 2.39 4.12 4.40 o
-4 6 4 0.00 1.91 2.44 o
-3 6 4 1.04 2.06 2.11 o
-2 6 4 3.03 3.53 3.23 o
-1 6 4 0.21 1.93 2.14 o
0 6 4 4.75 7.81 4.25 o
-5 2 5 44.52 67.65 9.51 o
-5 3 5 17.60 21.61 2.57 o
-4 3 5 1.96 1.27 1.42 o
-5 4 5 37.70 48.87 3.86 o
-4 4 5 51.74 59.24 3.48 o
-3 4 5 83.28 82.78 3.61 o
-2 4 5 171.90 112.68 9.79 o
-6 5 5 11.40 15.13 4.45 o
-5 5 5 50.33 71.26 5.24 o
-4 5 5 50.22 55.25 4.04 o
-3 5 5 36.86 43.88 3.94 o
-2 5 5 3.24 1.58 1.70 o
-1 5 5 3.60 3.58 2.67 o
-6 3 6 19.11 14.54 10.07 o
-6 4 6 4.50 7.37 7.32 o
-5 4 6 0.16 2.64 3.23 o
-6 5 6 9.33 15.64 4.81 o
-5 5 6 43.18 57.26 5.64 o
-4 5 6 8.75 14.64 4.17 o