#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100604.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_2100604_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                 123.677
_cell_angle_gamma                90.000
_cell_length_a                   7.9948
_cell_length_b                   5.8726
_cell_length_c                   8.5415
_exptl_crystal_F_000             136.00
_reflns_d_resolution_high        0.8118
_[local]_cod_data_source_file    bs5035naphthalene_0.6_GPasup4.hkl
_[local]_cod_data_source_block   naphthalene_0.6_GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_refln_list_code           4
_shelx_f_calc_maximum            48.13
_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 2316.43 2322.87 23.14 o
4 0 0 25.86 24.85 1.05 o
6 0 0 32.00 33.78 4.21 o
1 1 0 1805.82 1541.84 16.20 o
2 1 0 1381.66 1425.33 15.38 o
3 1 0 27.37 32.17 0.96 o
4 1 0 210.98 251.66 2.55 o
5 1 0 20.63 24.83 1.31 o
6 1 0 3.74 3.46 2.27 o
0 2 0 287.43 251.92 4.00 o
1 2 0 135.66 145.36 1.78 o
2 2 0 77.47 84.74 1.17 o
3 2 0 214.05 257.69 2.24 o
1 3 0 75.34 91.15 1.68 o
2 3 0 0.55 1.43 0.68 o
3 3 0 16.34 18.19 0.91 o
0 4 0 8.42 2.10 2.15 o
1 4 0 0.25 0.94 1.15 o
2 4 0 2.53 2.55 0.98 o
3 4 0 0.05 2.34 1.85 o
1 5 0 6.45 3.16 3.16 o
2 5 0 1.12 2.03 1.99 o
3 5 0 0.42 1.87 2.06 o
3 6 0 0.38 0.89 1.22 o
-8 0 1 31.27 31.28 4.47 o
-6 0 1 86.98 87.55 2.83 o
-2 0 1 1872.96 1764.70 20.29 o
4 0 1 0.69 1.89 1.99 o
-8 1 1 1.14 1.54 1.50 o
-7 1 1 10.46 8.04 2.48 o
-6 1 1 36.35 44.25 1.03 o
-5 1 1 14.50 15.90 0.58 o
-4 1 1 622.86 685.60 7.85 o
-3 1 1 579.89 590.92 5.70 o
-2 1 1 1344.16 1324.26 11.01 o
-1 1 1 370.75 389.24 3.79 o
0 1 1 35.98 30.93 1.05 o
1 1 1 92.66 79.72 1.17 o
2 1 1 0.05 0.21 0.23 o
3 1 1 35.15 46.97 1.61 o
4 1 1 1.06 1.82 1.87 o
5 1 1 1.14 1.66 1.82 o
-7 2 1 14.96 17.16 1.99 o
-6 2 1 68.87 68.05 2.74 o
-5 2 1 172.37 181.88 4.89 o
-4 2 1 230.24 239.44 2.38 o
-3 2 1 196.49 230.93 2.31 o
-2 2 1 10.95 11.62 0.44 o
-1 2 1 21.19 19.50 0.49 o
0 2 1 239.18 263.75 3.46 o
1 2 1 51.47 56.55 2.22 o
2 2 1 118.38 145.85 1.78 o
3 2 1 2.63 2.36 0.49 o
-5 3 1 27.93 28.75 1.87 o
-4 3 1 3.07 0.84 0.79 o
-3 3 1 1.86 2.29 0.65 o
-2 3 1 142.85 136.74 2.13 o
-1 3 1 81.07 84.84 1.75 o
0 3 1 179.91 194.76 2.78 o
1 3 1 29.05 35.42 1.47 o
2 3 1 33.60 30.79 0.86 o
3 3 1 0.01 0.84 0.75 o
-4 4 1 7.02 7.71 3.39 o
-3 4 1 32.69 27.35 1.82 o
-2 4 1 23.95 27.73 1.52 o
-1 4 1 22.89 23.87 1.47 o
0 4 1 14.60 12.39 1.31 o
1 4 1 8.59 7.74 1.05 o
2 4 1 0.01 0.82 0.79 o
3 4 1 32.22 24.94 1.64 o
-2 5 1 1.34 3.55 4.07 o
-1 5 1 12.72 10.24 2.88 o
0 5 1 12.03 15.03 2.31 o
1 5 1 47.44 38.53 2.08 o
2 5 1 0.31 1.08 1.19 o
3 5 1 20.67 19.61 2.71 o
-1 6 1 0.02 8.23 4.28 o
0 6 1 28.95 26.21 5.98 o
1 6 1 6.49 7.55 3.62 o
2 6 1 58.80 61.13 2.99 o
3 6 1 16.13 22.51 2.34 o
-8 0 2 9.96 7.69 3.41 o
-6 0 2 13.47 13.12 1.03 o
-4 0 2 39.07 40.47 1.68 o
-8 1 2 3.98 3.30 2.27 o
-7 1 2 0.09 1.71 1.92 o
-6 1 2 1.04 0.91 0.94 o
-5 1 2 14.55 13.98 0.63 o
-4 1 2 4.57 3.44 1.54 o
-3 1 2 0.13 0.82 0.42 o
-2 1 2 9.41 5.45 0.82 o
-1 1 2 105.77 101.46 1.43 o
-8 2 2 12.70 13.63 3.02 o
-7 2 2 22.51 29.39 2.55 o
-6 2 2 73.53 76.38 2.10 o
-5 2 2 40.01 43.83 1.43 o
-4 2 2 38.98 42.55 1.40 o
-3 2 2 11.93 14.52 0.35 o
-2 2 2 5.01 5.61 1.03 o
-1 2 2 112.08 112.61 1.33 o
0 2 2 60.93 45.54 1.38 o
1 2 2 2.85 2.85 1.31 o
2 2 2 15.02 15.08 1.64 o
3 2 2 0.18 0.94 0.91 o
-8 3 2 26.42 29.74 4.00 o
-7 3 2 30.41 31.09 1.78 o
-6 3 2 35.31 38.83 2.36 o
-5 3 2 0.77 0.91 0.94 o
-4 3 2 1.31 0.44 0.47 o
-3 3 2 65.06 61.37 1.31 o
-2 3 2 10.16 20.60 0.58 o
-1 3 2 0.19 1.08 1.29 o
0 3 2 39.43 49.61 1.85 o
1 3 2 109.49 105.55 1.59 o
2 3 2 19.49 17.00 1.08 o
3 3 2 28.44 29.27 1.33 o
-6 4 2 5.19 5.03 1.85 o
-5 4 2 0.52 1.45 1.66 o
-4 4 2 127.88 139.61 2.43 o
-3 4 2 14.84 11.43 0.72 o
-2 4 2 160.04 185.92 5.47 o
-1 4 2 33.20 28.52 2.69 o
0 4 2 6.37 2.67 1.45 o
2 4 2 18.84 19.10 1.26 o
3 4 2 22.11 21.46 1.47 o
-4 5 2 1.16 0.68 0.91 o
-3 5 2 52.80 51.13 3.11 o
-2 5 2 52.22 53.93 2.90 o
-1 5 2 115.84 115.70 2.74 o
0 5 2 43.28 48.02 1.29 o
1 5 2 57.93 54.49 2.52 o
2 5 2 0.41 1.15 1.15 o
3 5 2 2.32 2.71 1.57 o
-3 6 2 5.53 6.27 6.57 o
-2 6 2 9.70 5.66 2.59 o
-1 6 2 0.49 1.17 1.26 o
0 6 2 69.60 65.95 1.87 o
1 6 2 5.54 6.17 1.85 o
2 6 2 23.21 22.65 1.82 o
-8 0 3 3.55 3.02 2.08 o
-6 0 3 15.79 14.05 0.98 o
-4 0 3 4.40 3.02 2.10 o
-9 1 3 0.83 2.99 3.58 o
-8 1 3 0.01 2.08 2.41 o
-7 1 3 0.10 1.64 1.87 o
-6 1 3 18.61 23.17 1.73 o
-5 1 3 2.57 2.97 0.49 o
-4 1 3 183.57 190.16 2.13 o
-3 1 3 91.37 94.49 1.59 o
-8 2 3 11.11 12.44 2.85 o
-7 2 3 15.40 15.29 2.36 o
-6 2 3 30.01 30.63 1.38 o
-5 2 3 0.07 1.68 1.87 o
-4 2 3 1.08 2.74 0.37 o
-3 2 3 57.68 70.25 2.03 o
-2 2 3 292.63 260.87 4.23 o
-1 2 3 82.08 74.22 1.50 o
0 2 3 71.30 83.18 4.68 o
-8 3 3 22.59 26.42 1.96 o
-7 3 3 26.52 30.37 1.75 o
-6 3 3 65.93 68.43 1.50 o
-5 3 3 107.64 106.02 2.62 o
-4 3 3 60.21 52.95 0.98 o
-3 3 3 6.16 4.98 0.47 o
-2 3 3 0.00 0.37 0.30 o
-1 3 3 55.85 54.75 1.54 o
0 3 3 61.88 47.36 2.99 o
1 3 3 3.81 4.04 0.70 o
2 3 3 35.13 30.27 2.48 o
-7 4 3 0.43 2.38 2.01 o
-6 4 3 36.52 37.64 2.45 o
-5 4 3 45.58 44.75 2.24 o
-4 4 3 96.18 99.12 2.52 o
-3 4 3 101.95 95.17 2.48 o
-2 4 3 16.81 14.87 1.22 o
-1 4 3 12.36 11.24 2.36 o
0 4 3 2.23 0.58 0.61 o
1 4 3 3.70 3.27 1.17 o
2 4 3 3.51 0.70 0.84 o
-7 5 3 0.12 -4.96 7.32 o
-4 5 3 11.32 13.14 3.13 o
-3 5 3 12.36 10.12 2.06 o
-2 5 3 33.23 33.97 1.33 o
-1 5 3 5.54 5.56 1.96 o
0 5 3 3.83 2.20 1.29 o
1 5 3 0.01 1.12 1.12 o
2 5 3 0.11 0.79 0.89 o
-4 6 3 1.49 2.92 3.51 o
-3 6 3 0.76 1.38 1.50 o
-2 6 3 1.54 1.17 1.10 o
-1 6 3 0.64 1.52 1.73 o
0 6 3 1.62 0.77 0.82 o
1 6 3 0.82 0.96 0.84 o
2 6 3 0.02 1.10 0.96 o
-8 0 4 41.38 44.61 7.34 o
-6 0 4 157.14 183.80 4.02 o
-9 1 4 0.77 2.78 3.34 o
-8 1 4 9.82 11.43 2.20 o
-7 1 4 10.83 13.58 2.34 o
-6 1 4 15.25 12.60 0.91 o
-5 1 4 93.86 118.92 2.06 o
-9 2 4 22.07 20.10 3.51 o
-8 2 4 40.50 44.23 1.87 o
-7 2 4 15.72 18.91 3.02 o
-6 2 4 2.11 1.31 1.45 o
-5 2 4 4.58 7.67 1.05 o
-4 2 4 145.09 157.61 2.59 o
-3 2 4 9.13 9.37 1.71 o
-8 3 4 13.92 14.03 1.99 o
-7 3 4 25.56 25.88 1.96 o
-6 3 4 47.35 51.69 1.38 o
-5 3 4 0.02 1.08 1.22 o
-4 3 4 13.83 17.88 0.89 o
-3 3 4 1.76 1.45 0.51 o
-2 3 4 27.33 14.52 0.63 o
-1 3 4 59.94 47.43 1.22 o
0 3 4 102.03 70.06 3.23 o
-8 4 4 0.01 1.12 1.31 o
-7 4 4 2.93 1.82 1.57 o
-6 4 4 1.02 2.34 1.43 o
-5 4 4 5.73 5.63 1.52 o
-4 4 4 2.36 2.31 1.31 o
-3 4 4 11.33 4.72 2.17 o
-2 4 4 25.08 17.51 1.59 o
-1 4 4 47.81 38.53 1.29 o
0 4 4 49.62 41.07 1.10 o
1 4 4 5.26 3.93 1.22 o
2 4 4 2.75 1.59 1.52 o
-4 5 4 2.29 4.07 1.68 o
-3 5 4 0.00 1.24 1.45 o
-2 5 4 9.67 12.23 2.81 o
-1 5 4 0.09 1.01 1.22 o
0 5 4 0.33 0.94 0.98 o
1 5 4 0.98 1.38 1.17 o
2 5 4 16.77 9.23 2.08 o
-4 6 4 0.03 1.05 1.03 o
-3 6 4 0.02 1.92 2.20 o
-2 6 4 1.99 1.31 0.98 o
-1 6 4 0.03 1.73 1.96 o
0 6 4 4.26 2.90 2.15 o
1 6 4 1.22 0.79 0.79 o
-8 0 5 37.79 38.46 9.26 o
-9 1 5 3.17 3.09 3.67 o
-8 1 5 2.18 2.36 2.52 o
-7 1 5 7.95 9.68 2.85 o
-6 1 5 2.99 17.98 5.24 o
-9 2 5 5.95 8.23 2.27 o
-8 2 5 0.01 1.57 1.82 o
-7 2 5 2.47 6.36 2.92 o
-6 2 5 14.51 17.77 1.89 o
-5 2 5 32.65 35.77 1.50 o
-8 3 5 3.42 2.24 2.03 o
-7 3 5 18.24 22.89 2.76 o
-6 3 5 12.81 12.88 2.27 o
-5 3 5 20.65 21.23 2.45 o
-4 3 5 4.77 2.99 1.08 o
-3 3 5 19.27 18.12 2.52 o
-8 4 5 5.44 7.95 2.06 o
-7 4 5 0.87 1.01 1.01 o
-6 4 5 3.58 2.08 1.47 o
-5 4 5 15.89 16.65 2.06 o
-4 4 5 24.23 22.42 1.59 o
-3 4 5 57.47 64.01 1.38 o
-2 4 5 128.97 107.63 2.24 o
-1 4 5 18.22 13.96 3.41 o
-5 5 5 22.63 22.49 2.27 o
-4 5 5 41.52 37.08 1.40 o
-3 5 5 31.47 30.58 1.66 o
-2 5 5 9.23 7.76 2.01 o
-1 5 5 8.60 7.76 2.01 o
0 5 5 15.13 19.89 1.59 o
-5 6 5 0.02 0.42 0.58 o
-4 6 5 9.09 10.01 1.89 o
-3 6 5 1.60 1.40 1.05 o
-2 6 5 0.77 0.89 0.96 o
-1 6 5 9.80 13.84 1.89 o
-9 2 6 0.56 3.04 3.16 o
-8 2 6 0.38 18.66 2.67 o
-8 3 6 1.30 6.92 5.26 o
-7 3 6 3.85 16.62 2.83 o
-6 3 6 14.17 3.51 2.69 o
-8 4 6 1.53 1.24 1.52 o
-5 4 6 0.10 1.12 1.29 o
-5 5 6 30.73 35.21 3.55 o
-4 5 6 9.20 6.59 2.13 o
-3 5 6 12.53 11.55 2.34 o