#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/06/2100607.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_2100607_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                 103.314
_cell_angle_gamma                90.000
_cell_length_a                   15.3513
_cell_length_b                   3.8520
_cell_length_c                   8.6500
_exptl_crystal_F_000             212.00
_reflns_d_resolution_high        1.0002
_[local]_cod_data_source_file    bs5035pyrene_form_III_0.3_GPasup7.hkl
_[local]_cod_data_source_block   pyrene_form_III_0.3_GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_refln_list_code           4
_shelx_f_calc_maximum            65.44
_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
4 0 0 831.26 800.40 6.65 o
6 0 0 165.97 230.06 5.67 o
8 0 0 0.69 2.64 3.35 o
10 0 0 0.95 3.83 4.50 o
12 0 0 21.56 22.39 8.52 o
3 1 0 2.41 4.11 4.72 o
4 1 0 246.08 178.50 6.02 o
5 1 0 109.21 95.87 8.24 o
6 1 0 193.26 191.32 6.19 o
7 1 0 44.55 28.23 9.11 o
8 1 0 0.03 2.46 2.62 o
9 1 0 12.45 16.52 4.99 o
10 1 0 0.51 3.33 4.25 o
11 1 0 2.34 5.99 7.00 o
12 1 0 0.04 4.12 5.48 o
13 1 0 0.79 5.18 6.56 o
14 1 0 1.63 -5.27 26.89 o
-12 0 1 8.75 10.23 9.99 o
-10 0 1 5.34 15.64 8.70 o
-8 0 1 942.43 1155.90 10.68 o
-6 0 1 381.96 267.86 5.59 o
2 0 1 247.74 242.10 8.26 o
4 0 1 65.64 71.67 6.65 o
6 0 1 18.14 12.91 5.69 o
8 0 1 0.18 3.31 3.94 o
10 0 1 0.64 3.99 4.08 o
12 0 1 94.98 149.29 33.87 o
14 0 1 11.21 32.80 11.38 o
-14 1 1 12.29 -8.61 43.36 o
-13 1 1 6.95 7.74 10.21 o
-12 1 1 2.51 11.43 14.04 o
-11 1 1 6.72 12.23 14.20 o
-10 1 1 12.81 10.18 6.52 o
-9 1 1 57.73 98.14 6.63 o
-8 1 1 0.78 2.86 3.64 o
-7 1 1 169.54 211.97 5.54 o
-6 1 1 496.33 499.21 8.90 o
-5 1 1 3.75 17.90 5.54 o
-4 1 1 108.74 141.53 12.95 o
-3 1 1 1534.34 1573.03 14.88 o
-2 1 1 4282.59 5438.99 33.79 o
-1 1 1 1132.79 901.57 8.29 o
0 1 1 251.57 209.02 5.65 o
1 1 1 494.92 371.72 5.18 o
2 1 1 0.21 3.19 3.57 o
3 1 1 0.17 3.52 3.94 o
4 1 1 6.97 4.93 2.95 o
5 1 1 15.33 12.59 3.62 o
6 1 1 6.86 3.67 4.24 o
7 1 1 23.60 7.90 6.15 o
8 1 1 5.35 3.05 3.33 o
9 1 1 11.69 5.22 5.89 o
10 1 1 0.02 3.38 4.29 o
11 1 1 0.07 6.20 7.48 o
12 1 1 17.93 4.89 5.23 o
13 1 1 36.16 52.99 19.30 o
-11 2 1 2.85 4.58 5.72 o
-10 2 1 0.06 7.67 8.81 o
-9 2 1 0.42 6.20 6.09 o
-8 2 1 0.89 3.21 3.61 o
-7 2 1 26.78 14.56 10.57 o
-6 2 1 1.54 2.89 3.69 o
-5 2 1 30.90 36.64 9.05 o
-4 2 1 490.27 499.17 11.64 o
-3 2 1 645.95 604.67 13.62 o
-2 2 1 318.38 357.42 19.45 o
-1 2 1 15.85 53.81 10.60 o
0 2 1 97.32 85.43 66.69 o
1 2 1 1.83 27.67 31.85 o
2 2 1 6.16 35.90 26.69 o
3 2 1 98.78 99.27 11.07 o
4 2 1 27.51 21.20 7.87 o
5 2 1 2.78 6.47 7.40 o
6 2 1 0.69 2.63 3.29 o
7 2 1 5.32 5.25 5.42 o
8 2 1 9.67 10.46 7.67 o
9 2 1 21.96 5.98 6.66 o
10 2 1 3.75 6.60 6.37 o
11 2 1 0.00 3.90 5.14 o
12 2 1 0.73 -23.22 23.22 o
-10 0 2 49.65 29.97 18.93 o
-8 0 2 148.40 154.63 8.91 o
4 0 2 173.03 196.98 9.78 o
6 0 2 28.15 31.34 13.82 o
8 0 2 36.78 41.50 7.80 o
10 0 2 235.83 238.71 11.77 o
12 0 2 247.04 408.57 19.41 o
-11 1 2 31.18 38.44 9.71 o
-9 1 2 46.79 56.93 8.70 o
-8 1 2 57.19 51.46 11.71 o
-7 1 2 13.70 20.21 10.22 o
-6 1 2 4.94 4.78 4.29 o
-5 1 2 3.57 7.32 4.80 o
-4 1 2 2.45 5.90 3.95 o
-3 1 2 10.58 18.35 4.68 o
0 1 2 4.13 1.70 1.86 o
2 1 2 3.67 1.63 1.71 o
3 1 2 8.59 2.90 2.57 o
4 1 2 2.37 3.94 3.53 o
5 1 2 132.83 149.72 7.73 o
6 1 2 197.26 221.17 9.94 o
7 1 2 14.09 14.10 6.94 o
8 1 2 3.01 4.04 4.87 o
9 1 2 18.38 5.91 5.53 o
10 1 2 93.74 96.11 9.96 o
11 1 2 95.29 110.99 11.39 o
12 1 2 2.81 5.09 6.61 o
13 1 2 7.21 25.97 15.62 o
-12 2 2 6.56 3.80 5.12 o
-11 2 2 6.68 28.47 12.17 o
-10 2 2 19.58 19.24 12.57 o
-9 2 2 1.89 4.98 5.39 o
-8 2 2 28.71 8.59 7.35 o
-7 2 2 0.93 3.31 3.71 o
-6 2 2 1.69 7.80 6.76 o
-5 2 2 214.17 313.71 11.37 o
-4 2 2 174.13 211.25 17.47 o
-3 2 2 84.24 69.72 7.62 o
-2 2 2 8.95 10.25 5.24 o
-1 2 2 102.44 128.99 7.60 o
0 2 2 49.19 69.52 5.21 o
1 2 2 20.55 31.97 4.64 o
2 2 2 8.81 10.10 4.50 o
3 2 2 2.76 2.85 3.48 o
4 2 2 5.75 17.11 5.00 o
5 2 2 8.51 21.51 6.28 o
6 2 2 20.53 24.54 8.70 o
7 2 2 50.90 68.45 9.74 o
8 2 2 25.64 49.23 10.99 o
9 2 2 2.37 22.73 12.39 o
10 2 2 0.86 5.31 6.59 o
11 2 2 1.96 11.90 16.15 o
-9 3 2 3.18 68.88 61.21 o
-8 3 2 0.08 -24.82 24.82 o
-7 3 2 13.45 74.67 48.41 o
-6 3 2 50.62 24.84 24.46 o
-4 3 2 30.30 19.99 19.03 o
-3 3 2 0.12 2.17 2.98 o
-2 3 2 0.98 22.02 13.85 o
-1 3 2 0.18 10.28 10.06 o
0 3 2 10.62 10.37 12.24 o
1 3 2 53.71 22.83 23.30 o
2 3 2 12.98 9.94 12.13 o
3 3 2 0.72 4.57 6.07 o
4 3 2 0.18 3.42 4.46 o
5 3 2 0.41 9.41 12.46 o
8 0 3 9.30 3.45 4.34 o
10 0 3 31.29 15.04 15.64 o
12 0 3 0.18 5.87 6.57 o
-11 1 3 0.22 3.19 3.55 o
-10 1 3 3.61 3.39 4.16 o
-9 1 3 0.09 11.12 6.64 o
-8 1 3 0.75 4.29 4.83 o
-7 1 3 1.68 4.29 3.89 o
-6 1 3 2.91 5.64 6.65 o
-5 1 3 29.55 24.26 5.67 o
-4 1 3 127.20 131.70 5.63 o
-3 1 3 62.60 107.68 5.46 o
-2 1 3 427.00 367.08 6.29 o
-1 1 3 272.81 259.76 5.80 o
0 1 3 0.13 2.34 2.90 o
1 1 3 19.94 17.81 7.19 o
2 1 3 74.72 73.10 4.76 o
3 1 3 227.75 242.26 5.41 o
4 1 3 19.28 3.67 4.26 o
5 1 3 36.47 48.27 6.20 o
6 1 3 70.56 62.52 7.39 o
7 1 3 6.74 5.37 6.29 o
8 1 3 74.15 87.40 9.09 o
9 1 3 55.76 31.26 12.00 o
10 1 3 62.26 39.77 19.85 o
11 1 3 1.37 4.59 5.94 o
12 1 3 0.34 12.76 13.28 o
-12 2 3 7.57 3.78 4.81 o
-11 2 3 11.86 8.17 7.97 o
-10 2 3 2.82 19.70 13.95 o
-9 2 3 7.66 9.10 8.47 o
-8 2 3 22.16 42.74 11.35 o
-7 2 3 55.14 52.78 8.86 o
-6 2 3 0.96 11.47 13.80 o
-5 2 3 2.09 14.34 8.74 o
-4 2 3 54.18 67.74 6.87 o
-3 2 3 13.62 16.24 7.52 o
-2 2 3 79.01 112.92 5.32 o
-1 2 3 60.74 72.35 4.44 o
0 2 3 70.93 68.45 4.60 o
1 2 3 8.37 10.37 4.53 o
2 2 3 17.54 20.02 5.07 o
3 2 3 1.54 4.43 5.16 o
4 2 3 6.62 15.64 7.89 o
5 2 3 2.73 11.45 7.22 o
6 2 3 6.94 5.88 6.80 o
7 2 3 45.51 38.34 18.61 o
8 2 3 77.06 102.91 12.06 o
9 2 3 42.92 28.57 14.03 o
10 2 3 3.98 -20.93 47.56 o
-9 3 3 0.09 29.28 31.27 o
-8 3 3 6.98 2.76 3.79 o
-7 3 3 80.34 134.29 18.50 o
-6 3 3 19.32 10.38 9.79 o
-5 3 3 19.03 27.56 13.17 o
-4 3 3 0.05 5.55 6.66 o
-3 3 3 7.55 5.37 5.61 o
-2 3 3 1.69 7.45 8.88 o
-1 3 3 7.22 7.27 6.93 o
0 3 3 8.50 7.57 7.87 o
1 3 3 0.94 6.23 7.44 o
2 3 3 0.01 8.03 6.61 o
3 3 3 0.10 4.66 5.39 o
4 3 3 1.13 6.41 7.64 o
5 3 3 0.12 2.87 3.75 o
6 3 3 13.80 40.52 17.43 o
-12 1 4 6.44 7.29 8.55 o
-11 1 4 16.08 11.38 11.60 o
-10 1 4 127.63 134.72 13.61 o
-9 1 4 64.87 37.56 20.08 o
-8 1 4 15.69 7.69 7.28 o
-7 1 4 1.87 5.15 4.58 o
-6 1 4 141.17 168.34 9.33 o
-5 1 4 90.59 128.03 8.72 o
-4 1 4 12.43 8.84 7.14 o
-3 1 4 200.37 86.07 31.22 o
-2 1 4 30.62 148.71 25.20 o
0 1 4 11.72 18.77 17.69 o
1 1 4 143.97 118.96 12.74 o
2 1 4 199.54 171.84 7.95 o
3 1 4 8.02 3.26 3.88 o
4 1 4 6.48 4.22 4.80 o
5 1 4 16.82 11.84 7.32 o
6 1 4 0.85 1.48 1.99 o
7 1 4 0.13 16.66 8.58 o
8 1 4 0.88 6.32 6.30 o
9 1 4 0.00 4.62 5.10 o
10 1 4 1.55 2.64 3.54 o
11 1 4 0.34 -19.89 34.38 o
-12 2 4 4.78 -34.63 37.25 o
-11 2 4 1.56 4.39 5.37 o
-10 2 4 30.83 33.38 13.58 o
-9 2 4 87.92 93.12 12.66 o
-8 2 4 95.48 100.95 15.22 o
-7 2 4 17.78 7.46 6.60 o
-6 2 4 2.20 4.99 5.81 o
-5 2 4 6.66 3.42 4.32 o
-4 2 4 0.29 12.02 8.56 o
-3 2 4 0.27 3.29 4.22 o
-2 2 4 9.89 6.53 7.16 o
-1 2 4 17.43 7.13 5.87 o
0 2 4 80.20 108.36 10.67 o
1 2 4 29.94 64.29 6.69 o
2 2 4 5.22 2.24 2.47 o
3 2 4 0.15 5.49 6.72 o
4 2 4 13.19 4.73 4.72 o
5 2 4 3.03 11.46 10.94 o
6 2 4 5.86 4.19 4.61 o
7 2 4 27.34 6.76 8.11 o
8 2 4 6.96 3.43 4.58 o
9 2 4 0.03 -25.83 25.83 o
-7 3 4 4.15 6.34 18.84 o
-6 3 4 9.67 -14.10 34.19 o
-5 3 4 1.33 6.76 7.07 o
-4 3 4 3.77 13.99 10.67 o
-3 3 4 0.28 5.01 6.41 o
-2 3 4 0.32 5.01 6.36 o
-1 3 4 3.97 8.62 8.97 o
0 3 4 1.02 5.10 6.54 o
1 3 4 0.82 4.81 6.31 o
2 3 4 2.11 27.88 16.10 o
3 3 4 1.93 3.42 4.17 o
4 3 4 1.91 -4.79 39.66 o
6 1 5 0.13 4.83 5.82 o
7 1 5 0.02 5.34 6.62 o
8 1 5 16.92 4.56 5.98 o
9 1 5 5.43 -10.54 23.85 o
-11 2 5 6.06 -18.56 25.30 o
-10 2 5 7.67 4.00 5.37 o
-9 2 5 0.10 5.73 7.17 o
-8 2 5 17.95 38.07 19.04 o
-7 2 5 29.86 19.74 16.99 o
-6 2 5 4.97 6.55 8.13 o
-5 2 5 0.42 3.83 4.70 o
-4 2 5 0.01 3.66 3.93 o
-3 2 5 0.02 3.80 4.61 o
-2 2 5 16.83 3.91 4.13 o
-1 2 5 11.86 8.47 7.06 o
0 2 5 7.67 5.53 5.17 o
1 2 5 7.66 3.96 4.85 o
2 2 5 5.13 12.98 9.65 o
3 2 5 37.09 105.54 15.33 o
4 2 5 18.97 35.30 11.81 o
5 2 5 15.04 22.79 11.84 o
6 2 5 2.01 -17.88 17.88 o
7 2 5 0.12 24.46 21.08 o
-5 3 5 0.56 0.69 19.03 o
-4 3 5 0.94 4.02 14.70 o
-3 3 5 4.38 17.70 14.53 o
-2 3 5 4.61 -21.59 38.75 o
-1 3 5 15.94 19.91 19.21 o
0 3 5 1.76 -5.68 30.98 o
1 3 5 2.16 -12.27 33.27 o
-9 2 6 14.04 -16.99 16.99 o
-8 2 6 4.03 3.38 4.49 o
-7 2 6 0.00 5.81 7.06 o
-6 2 6 0.06 4.80 6.04 o
-5 2 6 0.12 4.60 5.35 o
-4 2 6 3.59 8.36 10.50 o
-3 2 6 9.08 4.13 4.62 o
-2 2 6 3.83 5.13 5.35 o
-1 2 6 0.30 5.11 5.96 o
0 2 6 2.29 4.18 5.46 o
1 2 6 16.04 20.30 11.38 o
2 2 6 51.41 50.09 21.17 o
3 2 6 36.03 27.85 11.74 o
4 2 6 19.72 -7.99 41.85 o
5 2 6 0.02 -22.09 22.09 o