#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100605.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_2100605_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                 124.027
_cell_angle_gamma                90.000
_cell_length_a                   7.8523
_cell_length_b                   5.8106
_cell_length_c                   8.4736
_exptl_crystal_F_000             136.00
_reflns_d_resolution_high        0.8131
_[local]_cod_data_source_file    bs5035naphthalene_1.0_GPasup5.hkl
_[local]_cod_data_source_block   naphthalene_1.0_GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_refln_list_code           4
_shelx_f_calc_maximum            48.54
_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 2355.68 2447.30 20.28 o
4 0 0 26.79 24.44 2.22 o
1 1 0 1736.57 1820.18 22.77 o
2 1 0 1432.94 1623.86 12.67 o
3 1 0 30.55 33.83 2.24 o
4 1 0 241.09 287.22 4.16 o
5 1 0 22.95 23.80 2.54 o
6 1 0 4.88 2.09 2.54 o
0 2 0 321.79 260.63 4.85 o
1 2 0 130.44 127.59 2.56 o
2 2 0 86.66 91.79 1.63 o
3 2 0 222.12 258.09 4.29 o
1 3 0 75.05 78.63 4.29 o
2 3 0 0.15 1.55 1.40 o
3 3 0 16.66 16.41 2.49 o
0 4 0 13.04 4.34 3.65 o
1 4 0 0.35 1.18 1.33 o
2 4 0 4.26 4.07 1.63 o
3 4 0 0.04 2.32 2.56 o
1 5 0 9.51 4.51 3.40 o
2 5 0 1.61 1.03 1.23 o
3 5 0 0.47 1.70 1.70 o
2 6 0 1.42 2.24 2.37 o
3 6 0 0.37 1.50 1.80 o
-8 0 1 46.06 59.46 6.95 o
-6 0 1 104.31 100.12 4.26 o
-4 0 1 6.04 19.27 7.96 o
-2 0 1 1785.64 1859.28 24.96 o
-8 1 1 1.98 35.09 12.37 o
-7 1 1 12.08 5.45 4.93 o
-6 1 1 45.03 54.70 2.51 o
-5 1 1 19.81 21.17 1.60 o
-4 1 1 658.87 687.57 9.09 o
-3 1 1 582.92 633.13 5.72 o
-2 1 1 1309.93 1261.24 12.86 o
-1 1 1 325.50 329.36 4.63 o
0 1 1 33.25 23.11 1.21 o
1 1 1 101.07 99.58 2.24 o
2 1 1 0.00 0.76 0.94 o
3 1 1 38.54 64.68 3.23 o
4 1 1 2.01 6.90 4.85 o
-7 2 1 20.75 9.76 9.71 o
-6 2 1 97.37 109.28 7.00 o
-5 2 1 193.96 215.51 4.93 o
-4 2 1 253.43 260.56 3.38 o
-3 2 1 176.87 190.35 2.41 o
-2 2 1 7.74 7.37 0.81 o
-1 2 1 31.47 27.40 0.99 o
0 2 1 246.85 263.37 4.68 o
1 2 1 55.15 64.39 1.82 o
2 2 1 121.50 145.83 2.51 o
3 2 1 3.55 3.97 1.48 o
-5 3 1 32.97 34.87 4.51 o
-4 3 1 6.77 5.52 1.28 o
-3 3 1 3.20 5.40 0.94 o
-2 3 1 167.38 152.75 2.69 o
-1 3 1 86.07 78.65 2.32 o
0 3 1 193.51 193.66 3.84 o
1 3 1 27.74 32.77 2.88 o
2 3 1 37.31 33.83 1.80 o
3 3 1 0.02 2.12 2.46 o
-4 4 1 9.39 5.10 2.09 o
-3 4 1 39.99 35.83 2.32 o
-2 4 1 27.67 32.11 2.05 o
-1 4 1 22.74 21.66 3.28 o
0 4 1 16.23 13.58 1.82 o
1 4 1 7.92 7.29 1.87 o
2 4 1 0.01 1.53 1.80 o
3 4 1 42.04 36.72 2.51 o
-2 5 1 1.83 23.34 11.36 o
-1 5 1 15.10 15.77 3.28 o
0 5 1 15.96 20.23 2.59 o
1 5 1 67.73 53.69 3.45 o
2 5 1 0.16 2.49 2.37 o
3 5 1 32.51 26.74 3.52 o
0 6 1 36.98 37.38 5.37 o
1 6 1 8.37 6.38 4.29 o
2 6 1 83.08 79.94 4.63 o
3 6 1 30.67 50.24 7.27 o
-8 0 2 12.21 18.33 6.18 o
-6 0 2 14.13 20.11 2.76 o
-4 0 2 42.72 49.21 2.59 o
-8 1 2 6.23 15.89 4.21 o
-7 1 2 0.26 3.18 1.85 o
-6 1 2 0.63 1.82 2.07 o
-5 1 2 14.86 15.57 1.28 o
-4 1 2 1.63 0.69 0.74 o
-3 1 2 0.50 1.80 0.54 o
-2 1 2 16.36 10.30 1.06 o
-1 1 2 98.68 100.51 4.68 o
-8 2 2 20.11 36.47 9.36 o
-7 2 2 28.66 29.96 5.59 o
-6 2 2 81.99 85.38 5.08 o
-5 2 2 37.89 46.01 2.00 o
-4 2 2 32.00 36.52 0.99 o
-3 2 2 17.44 17.22 1.28 o
-2 2 2 5.64 4.07 0.79 o
-1 2 2 119.05 106.40 1.85 o
0 2 2 77.51 64.46 1.97 o
1 2 2 3.37 3.87 1.50 o
2 2 2 19.41 28.44 4.29 o
3 2 2 0.43 1.16 1.43 o
-7 3 2 38.04 49.97 8.58 o
-6 3 2 40.26 50.29 4.88 o
-5 3 2 3.62 4.14 3.89 o
-4 3 2 1.64 1.60 0.99 o
-3 3 2 80.38 72.96 2.34 o
-2 3 2 6.63 14.66 0.99 o
-1 3 2 0.32 3.13 1.50 o
0 3 2 36.38 43.39 1.72 o
1 3 2 128.94 129.91 2.88 o
3 3 2 37.12 49.21 7.42 o
-6 4 2 8.85 17.72 4.44 o
-5 4 2 0.98 7.37 8.13 o
-4 4 2 160.95 180.67 4.26 o
-3 4 2 24.06 21.36 2.22 o
-2 4 2 190.44 172.51 3.89 o
-1 4 2 51.00 39.92 1.92 o
0 4 2 9.51 4.61 1.65 o
2 4 2 19.71 18.92 2.93 o
3 4 2 30.00 34.94 3.20 o
-4 5 2 1.87 1.01 1.28 o
-3 5 2 59.90 58.50 6.63 o
-2 5 2 66.89 61.11 3.70 o
-1 5 2 150.91 121.85 3.23 o
0 5 2 56.10 54.95 2.93 o
1 5 2 86.92 70.92 3.35 o
2 5 2 0.31 4.76 3.38 o
3 5 2 4.42 7.07 6.46 o
-2 6 2 11.33 2.44 2.34 o
-1 6 2 0.01 1.21 1.53 o
0 6 2 93.25 78.11 4.48 o
1 6 2 8.06 8.80 3.18 o
2 6 2 31.23 25.73 6.85 o
-8 0 3 6.59 9.24 3.33 o
-6 0 3 23.88 20.45 3.50 o
-4 0 3 8.35 10.62 3.82 o
-9 1 3 1.23 13.92 3.79 o
-8 1 3 0.01 1.65 1.50 o
-7 1 3 0.11 1.38 1.40 o
-6 1 3 22.98 26.96 2.22 o
-5 1 3 3.94 3.40 1.38 o
-4 1 3 199.04 182.54 3.30 o
-3 1 3 114.77 96.72 2.74 o
-8 2 3 20.20 26.74 4.88 o
-7 2 3 20.07 23.36 4.51 o
-6 2 3 44.36 40.19 2.46 o
-5 2 3 0.06 2.29 2.39 o
-4 2 3 1.29 2.12 0.84 o
-3 2 3 57.02 58.08 1.70 o
-2 2 3 317.54 278.25 3.62 o
-1 2 3 89.98 89.50 2.46 o
-8 3 3 29.09 51.13 7.59 o
-7 3 3 44.51 63.28 5.45 o
-6 3 3 82.55 72.05 6.01 o
-5 3 3 136.80 129.83 4.21 o
-4 3 3 77.01 61.53 2.12 o
-3 3 3 7.17 7.74 0.91 o
-2 3 3 0.14 0.57 0.59 o
-1 3 3 56.73 48.52 2.41 o
0 3 3 69.56 61.01 2.17 o
1 3 3 3.34 5.79 1.77 o
2 3 3 40.99 53.59 8.01 o
-7 4 3 0.10 11.90 5.99 o
-6 4 3 45.50 54.61 4.29 o
-5 4 3 59.79 51.94 4.21 o
-4 4 3 106.91 107.31 2.37 o
-3 4 3 128.45 120.52 3.13 o
-2 4 3 18.23 16.56 1.87 o
-1 4 3 15.79 10.28 3.79 o
0 4 3 2.38 2.07 1.70 o
1 4 3 3.77 3.33 2.14 o
2 4 3 4.72 5.77 4.58 o
-4 5 3 14.33 17.32 3.52 o
-3 5 3 10.83 5.99 2.69 o
-2 5 3 38.41 30.21 2.86 o
-1 5 3 5.73 10.32 4.76 o
0 5 3 3.82 1.65 1.75 o
1 5 3 0.06 2.34 2.83 o
2 5 3 0.07 3.35 2.93 o
-3 6 3 2.05 5.37 4.07 o
-2 6 3 1.86 1.38 1.50 o
-1 6 3 1.94 2.78 3.15 o
0 6 3 1.60 3.03 2.69 o
1 6 3 2.01 4.90 3.75 o
2 6 3 0.01 7.79 5.84 o
-8 0 4 61.16 68.33 7.20 o
-6 0 4 181.75 193.68 5.15 o
-9 1 4 0.80 26.22 12.67 o
-8 1 4 13.85 20.40 2.61 o
-7 1 4 14.95 17.96 2.27 o
-6 1 4 17.59 17.05 2.56 o
-5 1 4 105.06 116.11 5.30 o
-8 2 4 54.35 61.23 6.90 o
-7 2 4 19.89 28.81 5.40 o
-6 2 4 1.19 1.28 1.50 o
-5 2 4 7.41 11.38 2.34 o
-4 2 4 167.15 147.68 3.18 o
-3 2 4 12.81 9.61 3.67 o
-8 3 4 17.13 30.48 5.00 o
-7 3 4 28.29 38.51 4.56 o
-6 3 4 55.75 61.11 4.36 o
-5 3 4 0.14 2.98 2.41 o
-4 3 4 12.26 15.84 1.40 o
-3 3 4 0.90 1.16 1.03 o
-2 3 4 38.67 22.40 1.70 o
-1 3 4 85.01 76.44 4.73 o
-7 4 4 3.13 18.43 2.91 o
-6 4 4 0.41 4.93 3.15 o
-5 4 4 3.94 6.73 4.44 o
-4 4 4 2.31 2.27 1.58 o
-3 4 4 22.26 13.65 3.65 o
-2 4 4 32.16 26.39 2.24 o
-1 4 4 64.87 45.78 2.98 o
0 4 4 59.39 55.79 4.88 o
1 4 4 4.48 6.90 6.14 o
-4 5 4 4.28 7.56 3.52 o
-3 5 4 0.04 3.10 3.57 o
-2 5 4 14.33 12.05 3.82 o
-1 5 4 0.91 2.64 2.37 o
0 5 4 0.69 1.18 1.50 o
1 5 4 2.89 4.61 3.77 o
2 5 4 26.54 12.42 11.58 o
-4 6 4 0.00 7.00 3.62 o
-3 6 4 0.29 1.95 2.00 o
-2 6 4 2.92 3.03 2.93 o
-1 6 4 0.16 2.74 2.59 o
0 6 4 7.26 3.65 3.18 o
1 6 4 1.32 2.34 2.56 o
-8 0 5 44.02 34.92 4.90 o
-9 1 5 5.11 18.97 20.53 o
-8 1 5 1.46 13.11 11.85 o
-7 1 5 6.92 28.58 10.03 o
-6 1 5 3.68 21.36 11.33 o
-9 2 5 5.62 23.73 9.04 o
-8 2 5 0.10 3.03 2.83 o
-7 2 5 2.19 6.95 5.40 o
-6 2 5 19.67 23.75 4.51 o
-5 2 5 39.75 39.67 2.49 o
-8 3 5 4.19 16.07 5.54 o
-7 3 5 31.49 36.15 5.17 o
-6 3 5 13.74 11.29 5.32 o
-5 3 5 24.74 48.79 5.45 o
-4 3 5 3.62 0.64 0.67 o
-8 4 5 8.16 26.12 3.52 o
-7 4 5 0.89 35.02 7.22 o
-6 4 5 3.25 42.51 13.95 o
-5 4 5 27.80 31.15 2.86 o
-4 4 5 37.86 33.59 2.59 o
-3 4 5 79.53 73.83 4.51 o
-2 4 5 165.08 131.31 5.00 o
-5 5 5 41.52 46.45 7.15 o
-4 5 5 57.41 49.80 3.70 o
-3 5 5 42.03 42.95 3.57 o
-2 5 5 9.14 9.14 2.71 o
-1 5 5 7.97 7.24 2.86 o
-4 6 5 13.58 28.90 5.15 o
-3 6 5 5.33 14.39 3.99 o
-2 6 5 2.06 4.04 3.75 o
-5 4 6 0.09 2.69 2.54 o
-5 5 6 42.02 38.59 7.47 o
-4 5 6 10.99 2.78 2.83 o