#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/06/2100608.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_2100608_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                 102.606
_cell_angle_gamma                90.000
_cell_length_a                   15.3088
_cell_length_b                   3.8375
_cell_length_c                   8.3341
_exptl_crystal_F_000             212.00
_reflns_d_resolution_high        1.0007
_[local]_cod_data_source_file    bs5035pyrene_form_III_0.5_GPasup8.hkl
_[local]_cod_data_source_block   pyrene_form_III_0.5_GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_refln_list_code           4
_shelx_f_calc_maximum            67.14
_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 3377.59 4509.82 35.39 o
2 1 0 2454.60 3265.46 29.05 o
0 2 0 47.13 99.72 8.77 o
1 2 0 53.42 63.68 6.39 o
2 2 0 25.36 26.34 11.14 o
3 2 0 53.95 70.12 26.89 o
4 2 0 131.98 70.49 42.57 o
1 3 0 1.64 8.24 8.22 o
2 3 0 35.25 89.16 14.17 o
3 3 0 1.20 11.05 9.94 o
4 3 0 61.02 47.50 14.10 o
-2 0 1 2029.29 1947.63 10.91 o
-4 1 1 104.77 150.62 24.81 o
-3 1 1 1575.66 1568.81 13.73 o
-2 1 1 4507.12 4307.67 35.48 o
-1 1 1 1164.61 1021.66 8.69 o
0 1 1 341.00 278.70 6.19 o
1 1 1 550.74 370.43 7.81 o
-5 2 1 48.02 58.77 25.03 o
-4 2 1 648.24 754.09 12.53 o
-3 2 1 981.96 949.43 10.85 o
-2 2 1 508.99 499.28 10.39 o
-1 2 1 32.43 99.06 13.52 o
0 2 1 128.87 110.03 12.61 o
1 2 1 0.63 47.12 27.01 o
2 2 1 9.01 73.59 33.10 o
3 2 1 131.16 35.22 23.42 o
-5 3 1 8.88 9.72 8.19 o
-4 3 1 124.41 136.00 14.59 o
-3 3 1 12.24 55.79 9.41 o
-2 3 1 0.01 19.48 9.59 o
-1 3 1 9.71 37.45 7.63 o
0 3 1 5.16 31.58 9.00 o
1 3 1 47.17 95.52 21.54 o
2 3 1 38.92 36.03 13.27 o
3 3 1 72.98 68.70 17.57 o
-4 0 2 113.49 121.77 21.45 o
-2 0 2 1152.17 1031.80 35.47 o
-5 1 2 10.93 8.02 6.69 o
-4 1 2 1.97 12.86 6.45 o
-3 1 2 0.84 12.18 5.12 o
-2 1 2 55.97 45.25 3.32 o
-1 1 2 32.53 55.84 2.87 o
0 1 2 7.33 3.64 3.61 o
-6 2 2 1.71 15.38 9.27 o
-5 2 2 239.29 384.02 11.51 o
-4 2 2 194.89 256.34 9.57 o
-3 2 2 105.09 93.42 7.37 o
-2 2 2 28.05 16.84 6.28 o
-1 2 2 146.74 181.59 8.98 o
0 2 2 92.44 93.51 7.88 o
1 2 2 29.09 27.39 11.29 o
2 2 2 8.79 2.77 3.73 o
-6 3 2 75.88 140.04 21.48 o
-5 3 2 315.52 360.11 13.86 o
-4 3 2 76.14 84.67 10.38 o
-3 3 2 0.00 6.28 6.63 o
-2 3 2 1.62 13.42 9.16 o
-1 3 2 0.01 26.16 10.08 o
0 3 2 34.46 55.88 16.17 o
1 3 2 105.29 76.20 9.95 o
2 3 2 18.18 10.27 9.98 o
-6 0 3 0.98 2.88 3.89 o
-4 0 3 520.91 519.25 9.05 o
-2 0 3 191.85 158.48 5.01 o
-7 1 3 0.26 6.28 7.71 o
-5 1 3 24.02 20.64 9.06 o
-4 1 3 145.99 125.46 10.08 o
-3 1 3 147.98 143.55 5.46 o
-2 1 3 491.72 526.59 7.28 o
-1 1 3 309.94 254.28 10.67 o
0 1 3 2.99 2.62 3.32 o
-8 2 3 90.97 69.38 33.93 o
-7 2 3 136.32 104.49 14.68 o
-6 2 3 0.00 10.11 11.56 o
-5 2 3 4.70 14.03 9.64 o
-4 2 3 89.50 69.93 11.16 o
-3 2 3 21.45 7.73 7.52 o
-2 2 3 171.87 215.17 8.18 o
-1 2 3 59.28 80.60 12.18 o
0 2 3 73.67 46.89 11.44 o
1 2 3 5.79 4.07 5.17 o
-7 3 3 194.61 239.87 19.47 o
-6 3 3 61.37 65.21 17.37 o
-5 3 3 24.09 66.48 14.19 o
-4 3 3 1.60 10.83 12.58 o
-3 3 3 9.09 18.47 12.52 o
-2 3 3 4.12 6.15 6.68 o
-1 3 3 19.16 10.84 8.87 o
1 3 3 0.00 5.27 6.24 o
-6 0 4 138.57 144.66 46.24 o
-4 0 4 1383.18 1508.50 14.57 o
-2 0 4 0.01 10.65 9.61 o
-8 1 4 21.64 17.44 17.74 o
-7 1 4 2.93 16.68 10.98 o
-6 1 4 255.98 292.57 14.45 o
-5 1 4 191.25 168.24 10.11 o
-4 1 4 8.55 8.74 5.15 o
-3 1 4 176.83 156.61 7.56 o
-1 1 4 23.59 50.98 35.89 o
-9 2 4 177.57 158.81 45.10 o
-8 2 4 164.87 143.66 16.86 o
-7 2 4 4.72 26.36 10.12 o
-6 2 4 1.34 11.07 8.93 o
-5 2 4 15.31 13.20 9.74 o
-4 2 4 0.07 8.02 7.67 o
-3 2 4 0.32 17.44 14.34 o
-2 2 4 4.38 5.95 6.65 o
-1 2 4 17.32 12.62 9.13 o
0 2 4 140.85 24.35 18.36 o
-7 3 4 1.23 6.81 8.22 o
-6 3 4 8.93 21.92 18.62 o
-5 3 4 3.08 16.67 14.26 o
-4 3 4 9.10 20.89 14.99 o
-3 3 4 3.40 11.71 11.87 o
-2 3 4 0.45 8.73 9.98 o
-1 3 4 15.75 11.28 9.77 o
0 3 4 2.97 4.14 5.53 o
-8 0 5 41.85 55.59 33.51 o
-6 0 5 97.83 165.35 15.77 o
-4 0 5 0.35 36.45 14.00 o
-2 0 5 2.23 4.61 5.06 o
-9 1 5 0.01 22.77 22.44 o
-8 1 5 25.23 19.09 16.27 o
-7 1 5 44.45 28.89 16.94 o
-6 1 5 76.13 136.06 12.92 o
-5 1 5 19.77 32.87 10.47 o
-4 1 5 0.03 15.39 10.40 o
-3 1 5 18.08 30.65 19.91 o
-2 1 5 3.51 14.72 11.27 o
-10 2 5 1.89 10.61 12.66 o
-9 2 5 12.01 53.40 18.53 o
-8 2 5 33.70 115.04 58.38 o
-7 2 5 64.16 186.31 19.14 o
-6 2 5 20.28 23.87 15.08 o
-5 2 5 0.02 6.84 7.18 o
-4 2 5 1.87 5.13 6.30 o
-3 2 5 0.66 15.74 10.63 o
-2 2 5 21.52 6.10 5.80 o
-1 2 5 20.10 8.76 9.53 o
-4 3 5 2.59 9.02 10.05 o
-3 3 5 17.82 23.14 15.98 o
-2 3 5 6.62 14.93 17.74 o
-1 3 5 36.22 8.02 9.97 o
-8 0 6 2.07 20.09 11.28 o
-6 0 6 22.81 37.19 11.34 o
-4 0 6 2.94 18.87 8.98 o
-10 1 6 0.41 16.87 18.61 o
-9 1 6 0.41 7.18 7.82 o
-8 1 6 0.48 13.60 13.58 o
-7 1 6 1.21 15.09 16.91 o
-6 1 6 0.03 11.53 13.85 o
-5 1 6 14.16 7.69 8.52 o
-4 1 6 8.60 6.62 7.16 o
-3 1 6 16.66 5.87 6.51 o
-9 2 6 17.67 15.18 14.03 o
-8 2 6 10.80 22.65 16.23 o
-7 2 6 0.51 12.23 14.53 o
-6 2 6 0.84 9.79 9.76 o
-5 2 6 7.63 24.80 13.35 o
-3 2 6 20.23 17.06 15.60 o
-2 2 6 13.69 7.95 8.35 o
-6 0 7 5.54 14.89 13.80 o
-4 0 7 36.53 10.65 6.93 o
-9 1 7 0.11 7.04 7.82 o
-8 1 7 0.03 10.43 11.85 o
-7 1 7 25.68 16.08 17.20 o
-6 1 7 49.25 18.98 18.50 o
-5 1 7 0.03 5.77 6.55 o
-4 1 7 4.48 3.40 4.08 o
-5 2 7 27.59 4.77 5.51 o
-4 2 7 22.25 2.56 3.45 o