#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100603.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_2100603_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                 123.588
_cell_angle_gamma                90.000
_cell_length_a                   8.0348
_cell_length_b                   5.8899
_cell_length_c                   8.5652
_exptl_crystal_F_000             136.00
_reflns_d_resolution_high        0.8166
_[local]_cod_data_source_file    bs5035naphthalene_0.4_GPasup3.hkl
_[local]_cod_data_source_block   naphthalene_0.4_GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_refln_list_code           4
_shelx_f_calc_maximum            43.58
_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
1 1 0 1846.78 1637.45 12.64 o
2 1 0 1373.95 1281.05 9.58 o
3 1 0 27.60 35.58 2.52 o
0 2 0 280.12 275.00 3.23 o
1 2 0 140.47 148.71 1.37 o
2 2 0 77.11 74.38 1.03 o
3 2 0 217.06 253.56 2.65 o
1 3 0 81.21 95.69 0.96 o
2 3 0 0.68 1.49 0.39 o
3 3 0 17.45 16.83 0.62 o
4 3 0 0.02 0.55 0.55 o
0 4 0 6.95 3.87 0.94 o
1 4 0 0.28 0.76 0.48 o
2 4 0 2.12 1.71 0.44 o
3 4 0 0.02 0.59 0.68 o
4 4 0 2.01 1.76 0.98 o
1 5 0 5.87 3.91 0.84 o
2 5 0 1.20 1.40 1.05 o
3 5 0 0.39 0.85 0.98 o
4 5 0 7.64 6.66 1.53 o
0 6 0 0.03 1.49 1.69 o
1 6 0 0.02 1.14 0.94 o
2 6 0 1.78 1.78 1.49 o
3 6 0 0.32 1.58 1.44 o
1 7 0 0.37 2.35 1.64 o
-6 0 1 88.38 73.26 3.41 o
-4 0 1 5.07 12.28 1.69 o
-2 0 1 1899.29 1746.25 29.33 o
-6 1 1 36.08 36.42 2.90 o
-5 1 1 12.39 15.34 0.82 o
-4 1 1 624.53 687.61 5.19 o
-3 1 1 579.02 613.52 5.08 o
-2 1 1 1360.22 1311.74 9.72 o
-1 1 1 390.56 361.55 2.91 o
-5 2 1 172.82 185.46 2.88 o
-4 2 1 228.31 225.93 2.17 o
-3 2 1 209.99 231.46 1.96 o
-2 2 1 13.21 13.40 0.43 o
-1 2 1 17.07 18.23 0.50 o
0 2 1 233.00 240.57 2.27 o
1 2 1 49.14 50.76 2.77 o
-6 3 1 14.00 12.49 5.71 o
-5 3 1 27.65 26.27 0.94 o
-4 3 1 2.45 0.59 0.44 o
-3 3 1 1.49 2.67 0.39 o
-2 3 1 139.22 140.12 1.37 o
-1 3 1 79.50 88.88 1.16 o
0 3 1 180.98 205.74 1.80 o
1 3 1 29.30 35.69 1.35 o
-6 4 1 1.34 3.00 2.40 o
-5 4 1 5.03 3.07 1.33 o
-4 4 1 7.81 8.66 0.69 o
-3 4 1 32.95 30.00 1.08 o
-2 4 1 24.13 29.43 0.71 o
-1 4 1 25.43 27.03 0.59 o
0 4 1 13.52 10.88 0.66 o
1 4 1 10.07 7.22 0.62 o
2 4 1 0.14 0.92 0.85 o
-5 5 1 0.79 1.07 1.10 o
-4 5 1 1.45 0.82 0.78 o
-3 5 1 0.68 3.25 0.89 o
-2 5 1 1.58 0.68 0.60 o
-1 5 1 12.90 13.19 0.89 o
0 5 1 11.52 12.90 1.08 o
1 5 1 41.60 35.14 1.21 o
2 5 1 0.55 0.43 0.55 o
-5 6 1 0.03 -1.65 5.56 o
-4 6 1 2.76 2.67 2.03 o
-3 6 1 0.35 2.29 1.74 o
-2 6 1 0.60 0.64 0.66 o
-1 6 1 0.28 0.96 0.84 o
0 6 1 30.13 27.39 1.42 o
1 6 1 6.78 8.74 2.04 o
2 6 1 56.73 56.78 2.51 o
-1 7 1 0.79 1.12 1.08 o
0 7 1 2.47 2.84 1.85 o
-6 0 2 14.75 12.58 0.91 o
-4 0 2 37.32 45.84 0.92 o
-2 0 2 442.66 410.37 6.43 o
-7 1 2 0.02 10.65 3.80 o
-6 1 2 0.92 2.58 0.80 o
-5 1 2 14.87 14.75 0.52 o
-4 1 2 5.45 4.34 1.03 o
-3 1 2 0.02 0.27 0.23 o
-2 1 2 8.44 5.17 0.84 o
-7 2 2 21.30 21.81 1.80 o
-6 2 2 74.95 69.51 2.22 o
-5 2 2 40.87 42.14 0.87 o
-4 2 2 45.29 48.04 0.82 o
-3 2 2 11.04 13.51 0.43 o
-2 2 2 5.95 3.84 0.59 o
-1 2 2 109.94 107.06 3.16 o
-7 3 2 29.23 28.13 2.10 o
-6 3 2 37.52 40.18 1.48 o
-5 3 2 0.17 0.71 0.60 o
-4 3 2 1.35 1.74 0.82 o
-3 3 2 56.31 55.49 0.80 o
-2 3 2 12.09 20.69 0.66 o
-1 3 2 0.47 1.58 1.87 o
-7 4 2 0.29 1.08 1.28 o
-6 4 2 5.54 5.42 1.56 o
-5 4 2 0.17 1.01 1.21 o
-4 4 2 124.01 132.55 2.10 o
-3 4 2 13.09 8.00 0.85 o
-2 4 2 152.02 146.23 1.49 o
-1 4 2 27.53 22.34 0.69 o
0 4 2 5.11 0.48 0.52 o
-6 5 2 18.76 23.99 2.88 o
-5 5 2 6.12 5.19 1.16 o
-4 5 2 0.70 0.68 0.68 o
-3 5 2 55.66 55.13 1.26 o
-2 5 2 51.70 53.80 1.74 o
-1 5 2 110.90 108.43 2.20 o
0 5 2 41.57 46.44 1.35 o
-5 6 2 9.55 12.41 2.56 o
-4 6 2 3.41 4.51 2.36 o
-3 6 2 4.18 5.44 2.17 o
-2 6 2 10.03 8.51 1.33 o
-1 6 2 0.94 2.27 1.21 o
0 6 2 68.97 66.06 2.54 o
-1 7 2 0.42 1.46 1.90 o
0 7 2 0.55 -5.05 5.05 o
-6 0 3 16.11 12.33 0.89 o
-4 0 3 4.55 3.64 0.53 o
-9 1 3 0.71 1.33 1.65 o
-8 1 3 0.06 1.40 1.67 o
-7 1 3 0.01 0.57 0.62 o
-6 1 3 18.54 21.79 1.00 o
-5 1 3 3.16 3.36 0.46 o
-4 1 3 179.43 179.99 1.69 o
-3 1 3 87.92 72.85 1.46 o
-9 2 3 4.62 0.44 0.62 o
-8 2 3 9.83 12.42 1.88 o
-7 2 3 14.65 14.08 1.39 o
-6 2 3 25.01 25.81 2.06 o
-5 2 3 0.14 0.94 1.07 o
-4 2 3 1.39 2.70 0.69 o
-3 2 3 60.13 67.36 1.17 o
-8 3 3 24.60 24.24 2.40 o
-7 3 3 23.48 25.72 1.81 o
-6 3 3 66.04 64.57 2.06 o
-5 3 3 100.70 101.57 1.35 o
-4 3 3 55.64 46.65 0.94 o
-3 3 3 5.72 4.44 0.52 o
-2 3 3 0.06 0.69 0.84 o
-7 4 3 0.99 0.94 1.01 o
-6 4 3 35.88 39.30 2.08 o
-5 4 3 45.45 42.57 1.19 o
-4 4 3 97.28 99.76 1.55 o
-3 4 3 97.00 90.50 1.26 o
-2 4 3 17.71 16.26 0.91 o
-6 5 3 7.84 10.33 1.58 o
-5 5 3 2.59 0.69 0.69 o
-4 5 3 11.09 10.61 1.85 o
-3 5 3 14.10 12.49 1.08 o
-2 5 3 33.65 29.86 1.69 o
-5 6 3 4.46 7.16 1.81 o
-4 6 3 1.56 2.26 1.87 o
-3 6 3 0.64 1.81 2.04 o
-2 6 3 1.52 1.71 1.72 o
-6 0 4 154.25 181.64 2.42 o
-9 1 4 0.55 1.44 1.44 o
-8 1 4 9.44 8.18 1.67 o
-7 1 4 10.89 12.17 1.60 o
-6 1 4 14.76 11.75 1.00 o
-5 1 4 92.49 110.08 1.46 o
-9 2 4 21.88 23.34 2.74 o
-8 2 4 38.37 37.89 2.03 o
-7 2 4 15.88 23.55 1.62 o
-6 2 4 2.31 2.08 1.00 o
-5 2 4 4.09 6.36 0.73 o
-4 2 4 142.59 133.90 1.99 o
-8 3 4 14.68 14.00 2.10 o
-7 3 4 26.26 28.31 1.94 o
-6 3 4 47.40 50.97 1.56 o
-5 3 4 0.16 0.66 0.59 o
-4 3 4 14.18 15.18 1.28 o
-7 4 4 2.89 1.05 1.10 o
-6 4 4 1.64 3.89 2.11 o
-5 4 4 6.25 4.30 1.49 o
-4 4 4 3.42 1.26 0.78 o
-7 5 4 0.65 4.51 2.90 o
-6 5 4 0.25 1.51 1.76 o
-5 5 4 0.07 1.35 1.56 o
-4 5 4 2.17 0.52 0.68 o
-5 6 4 0.23 1.35 1.55 o
-4 6 4 0.04 31.51 7.52 o
-6 0 5 10.18 9.19 1.65 o
-9 1 5 2.68 5.67 2.24 o
-8 1 5 2.49 11.84 2.40 o
-7 1 5 8.14 10.01 1.30 o
-6 1 5 3.44 2.99 1.92 o
-9 2 5 6.79 5.55 3.09 o
-8 2 5 0.11 1.03 1.28 o
-7 2 5 2.67 5.12 1.71 o
-6 2 5 13.68 13.58 1.32 o
-7 3 5 15.34 17.68 3.31 o
-6 3 5 14.03 11.96 1.28 o
-8 4 5 4.89 2.72 2.77 o
-7 4 5 1.02 1.51 1.78 o
-6 4 5 3.34 2.83 1.40 o
-6 5 5 5.56 2.20 2.67 o
-9 1 6 0.02 2.75 3.29 o
-8 1 6 0.04 12.42 2.86 o
-9 2 6 0.34 2.03 2.04 o
-8 2 6 0.40 2.97 2.88 o
-8 3 6 1.42 2.10 2.24 o
-7 3 6 3.83 25.91 5.90 o