#------------------------------------------------------------------------------
#$Date: 2016-04-02 23:02:37 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180909 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105085.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_2105085_Fobs
loop_
_publ_author_name
'Vella-Zarb, Liana'
'Dinnebier, Robert E.'
_publ_section_title
;
 Form, function and functionality of two dimeric toluene-2,4-diisocyanate
 polymorphs
;
_journal_coeditor_code           KD5060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              204
_journal_page_last               208
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.2562(12)
_cell_angle_beta                 81.6029(15)
_cell_angle_gamma                81.2337(13)
_cell_length_a                   4.531253(82)
_cell_length_b                   5.992349(80)
_cell_length_c                   14.75674(31)
_cod_data_source_file            kd5060TDIC01sup2.hkl
_cod_data_source_block           TDIC01
#BEGIN Tags that were not found in dictionaries:
_shelx_f_squared_multiplier      1
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'x, y, 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
0 0 1 9.66 9.65 0.00 o
0 0 2 0.00 0.00 0.00 o
0 1 0 1.09 1.03 0.00 o
0 1 1 136.16 138.03 0.04 o
0 -1 1 14.48 14.89 0.03 o
0 0 3 15.40 13.94 0.00 o
0 1 2 33.77 33.19 0.02 o
0 -1 2 54.80 52.34 0.02 o
1 0 0 17.53 17.94 0.02 o
1 0 1 45.06 47.67 0.02 o
1 0 -1 11.59 12.23 0.02 o
1 0 2 152.29 151.73 0.03 o
1 1 0 24.57 28.80 0.01 o
1 1 1 0.96 1.14 0.00 o
0 1 3 10.57 10.96 0.01 o
0 -1 3 1.49 1.49 0.00 o
0 0 4 0.93 0.95 0.00 o
1 1 -1 0.45 0.46 0.00 o
1 1 2 71.77 72.67 0.03 o
1 0 -2 0.01 0.01 0.00 o
1 0 3 60.41 60.32 0.03 o
1 -1 0 1.15 1.17 0.00 o
1 -1 1 39.48 40.58 0.03 o
1 1 -2 9.10 9.48 0.01 o
1 1 3 668.13 673.58 0.09 o
1 -1 -1 1.22 1.33 0.00 o
1 -1 2 51.07 55.03 0.03 o
0 1 4 4.73 4.81 0.00 o
0 -1 4 14.33 15.00 0.01 o
1 0 -3 45.42 47.00 0.03 o
1 0 4 18.05 19.36 0.02 o
0 2 0 23.09 23.58 0.02 o
0 0 5 6.66 6.64 0.01 o
1 -1 -2 2.29 2.26 0.00 o
0 2 1 97.69 96.11 0.06 o
0 -2 1 9.80 9.86 0.02 o
1 -1 3 63.98 63.38 0.05 o
1 1 -3 0.21 0.22 0.00 o
1 1 4 1.81 1.80 0.00 o
0 2 2 51.18 49.12 0.04 o
0 -2 2 2.12 2.13 0.00 o
1 2 1 50.59 59.04 0.05 o
1 2 0 2.14 2.50 0.00 o
1 0 -4 0.52 0.57 0.00 o
0 1 5 0.43 0.45 0.00 o
1 -1 -3 27.98 27.47 0.03 o
1 0 5 16.55 15.97 0.02 o
0 -1 5 7.80 7.45 0.01 o
1 -1 4 2.31 2.46 0.00 o
1 2 2 0.50 0.51 0.00 o
1 2 -1 26.16 26.74 0.03 o
0 2 3 1.14 1.16 0.00 o
0 -2 3 9.39 9.70 0.02 o
1 1 -4 9.23 8.88 0.02 o
1 1 5 1.09 1.02 0.00 o
0 0 6 8.20 7.93 0.01 o
1 2 3 38.10 38.12 0.05 o
1 2 -2 3.27 3.34 0.01 o
1 -1 -4 1.45 1.42 0.00 o
1 -1 5 8.11 8.33 0.02 o
0 2 4 1.38 1.43 0.00 o
1 -2 0 0.19 0.20 0.00 o
1 -2 1 62.39 64.45 0.07 o
1 0 -5 26.20 24.81 0.04 o
0 -2 4 0.06 0.06 0.00 o
1 0 6 0.01 0.01 0.00 o
0 1 6 28.15 27.13 0.04 o
1 -2 -1 21.61 20.87 0.03 o
1 2 4 11.43 12.00 0.02 o
1 -2 2 18.59 20.14 0.02 o
0 -1 6 54.24 58.95 0.05 o
1 2 -3 77.05 81.69 0.09 o
2 0 1 1.16 1.22 0.00 o
2 0 0 35.00 38.13 0.06 o
2 0 2 9.17 9.95 0.02 o
2 1 1 0.50 0.54 0.00 o
1 1 -5 0.12 0.13 0.00 o
1 1 6 2.11 2.27 0.00 o
2 1 0 18.22 19.53 0.04 o
2 1 2 8.37 8.81 0.02 o
1 -2 -2 0.01 0.02 0.00 o
2 0 -1 0.62 0.69 0.00 o
1 -2 3 25.86 28.23 0.05 o
2 0 3 0.07 0.08 0.00 o
2 1 -1 0.45 0.45 0.00 o
2 1 3 7.26 6.87 0.02 o
1 -1 -5 20.05 19.34 0.04 o
0 2 5 1.82 1.77 0.00 o
0 0 7 0.00 0.00 0.00 o
0 -2 5 0.01 0.01 0.00 o
1 -1 6 8.00 8.18 0.02 o
1 2 5 10.22 10.51 0.02 o
1 2 -4 0.51 0.52 0.00 o
2 0 -2 0.02 0.02 0.00 o
1 -2 -3 2.38 2.38 0.01 o
2 0 4 5.70 5.62 0.01 o
2 1 -2 4.23 4.55 0.01 o
1 0 -6 1.22 1.35 0.00 o
1 -2 4 1.67 1.84 0.00 o
2 1 4 14.11 15.04 0.04 o
1 0 7 1.52 1.62 0.00 o
2 -1 1 0.36 0.39 0.00 o
2 -1 0 1.32 1.36 0.00 o
2 -1 2 13.49 13.64 0.03 o
0 3 0 41.61 41.93 0.08 o
0 1 7 3.52 3.53 0.01 o
0 -1 7 5.22 5.03 0.01 o
0 3 1 0.05 0.05 0.00 o
0 -3 1 1.36 1.33 0.00 o
1 1 -6 2.19 2.14 0.01 o
1 1 7 1.00 0.97 0.00 o
2 2 1 4.15 3.82 0.01 o
2 -1 -1 7.86 7.33 0.02 o
2 -1 3 0.00 0.01 0.00 o
2 2 0 2.60 2.67 0.01 o
2 2 2 0.14 0.14 0.00 o
2 0 -3 9.16 9.34 0.02 o
1 3 1 0.01 0.01 0.00 o
1 3 0 1.55 1.55 0.00 o
0 3 2 20.10 19.70 0.05 o
0 -3 2 5.77 5.70 0.02 o
2 0 5 0.00 0.00 0.00 o
2 1 -3 6.36 6.10 0.02 o
1 -2 -4 5.18 4.93 0.01 o
0 2 6 3.93 3.71 0.01 o
2 1 5 24.92 23.71 0.06 o
1 3 2 6.85 6.73 0.02 o
1 2 6 1.40 1.39 0.00 o
1 3 -1 0.74 0.77 0.00 o
1 2 -5 3.41 3.44 0.01 o
1 -2 5 4.72 4.53 0.01 o
1 -1 -6 5.05 4.74 0.01 o
0 -2 6 17.38 16.14 0.04 o
2 2 -1 14.40 13.03 0.03 o
2 2 3 8.62 7.51 0.02 o
2 -1 -2 31.83 32.78 0.08 o
1 -1 7 0.54 0.56 0.00 o
2 -1 4 34.75 31.91 0.09 o
0 3 3 1.74 1.60 0.01 o
0 0 8 2.26 2.10 0.01 o
1 3 3 0.13 0.12 0.00 o
0 -3 3 0.60 0.56 0.00 o
1 3 -2 0.17 0.16 0.00 o
2 2 -2 0.36 0.35 0.00 o
2 2 4 0.48 0.47 0.00 o
1 0 -7 5.33 5.03 0.02 o
2 0 -4 2.27 2.13 0.01 o
1 0 8 7.37 6.76 0.02 o
2 0 6 19.74 18.46 0.06 o
2 1 -4 0.07 0.07 0.00 o
2 -1 -3 2.82 2.64 0.01 o
2 1 6 60.96 56.85 0.13 o
1 -2 -5 17.30 16.44 0.04 o
0 1 8 11.60 11.07 0.03 o
1 3 4 26.44 25.22 0.06 o
2 -1 5 25.74 24.99 0.06 o
0 3 4 5.41 5.33 0.01 o
1 1 -7 6.07 6.16 0.02 o
0 -1 8 0.09 0.09 0.00 o
1 3 -3 0.09 0.10 0.00 o
1 1 8 1.70 1.73 0.01 o
1 -2 6 1.29 1.28 0.00 o
0 -3 4 11.92 11.66 0.04 o
1 2 7 0.35 0.35 0.00 o
1 2 -6 4.05 3.95 0.01 o
0 2 7 1.99 1.93 0.01 o
1 -3 0 5.20 5.01 0.02 o
2 2 -3 2.64 2.56 0.01 o
1 -3 1 2.00 1.92 0.01 o
2 2 5 35.36 34.05 0.10 o
0 -2 7 0.32 0.33 0.00 o
1 -3 -1 10.61 10.57 0.04 o
1 -1 -7 0.92 0.92 0.00 o
1 -3 2 9.41 9.32 0.04 o
1 -1 8 0.08 0.09 0.00 o
2 -2 1 2.43 2.47 0.01 o
2 -2 0 0.71 0.71 0.00 o
2 -1 -4 5.18 5.06 0.02 o
2 -2 2 1.68 1.63 0.01 o
2 0 -5 0.24 0.23 0.00 o
1 3 5 18.58 17.83 0.06 o
1 -3 -2 1.64 1.64 0.01 o
1 3 -4 2.28 2.28 0.01 o
0 3 5 0.05 0.05 0.00 o
2 0 7 0.10 0.10 0.00 o
2 1 -5 4.47 4.42 0.02 o
2 -1 6 2.86 2.81 0.01 o
1 -3 3 6.87 6.75 0.03 o
2 1 7 3.38 3.40 0.01 o
2 -2 -1 3.47 3.47 0.01 o
0 -3 5 0.40 0.40 0.00 o
0 0 9 1.13 1.11 0.00 o
2 -2 3 3.85 3.76 0.01 o
1 -2 -6 9.84 9.69 0.04 o
2 2 -4 8.30 8.56 0.03 o
2 2 6 66.76 69.91 0.21 o
1 0 -8 1.25 1.27 0.00 o
2 3 1 1.68 1.70 0.01 o
1 -2 7 3.96 3.92 0.01 o
1 0 9 5.04 4.89 0.02 o
2 3 2 11.51 11.09 0.04 o
2 3 0 23.66 22.77 0.08 o
1 -3 -3 0.06 0.06 0.00 o
2 -2 -2 2.92 2.76 0.01 o
1 -3 4 0.61 0.58 0.00 o
1 2 8 0.83 0.79 0.00 o
2 -2 4 1.04 0.99 0.00 o
1 1 -8 0.32 0.30 0.00 o
1 2 -7 2.76 2.59 0.01 o
2 3 3 1.68 1.57 0.01 o
2 3 -1 3.97 3.72 0.02 o
1 1 9 6.63 6.17 0.03 o
0 1 9 0.00 0.00 0.00 o
0 -1 9 2.04 1.82 0.01 o
0 2 8 30.77 27.67 0.12 o
1 3 6 0.10 0.09 0.00 o
2 -1 -5 0.06 0.06 0.00 o
1 3 -5 2.98 2.87 0.01 o
0 -2 8 2.54 2.46 0.01 o
0 3 6 0.39 0.37 0.00 o
2 -1 7 0.58 0.56 0.00 o
1 -1 -8 0.80 0.77 0.00 o
2 0 -6 0.01 0.01 0.00 o
0 -3 6 13.54 12.92 0.05 o
2 3 4 13.25 12.63 0.05 o
2 3 -2 8.40 8.00 0.03 o
2 -2 -3 0.09 0.09 0.00 o
1 -3 -4 5.28 4.96 0.02 o
2 1 -6 0.29 0.27 0.00 o
1 -1 9 24.70 23.14 0.10 o
2 0 8 4.51 4.23 0.02 o
2 2 -5 1.88 1.84 0.01 o
2 1 8 1.36 1.37 0.01 o
2 2 7 1.47 1.48 0.01 o
2 -2 5 5.44 5.49 0.03 o
1 -3 5 0.25 0.25 0.00 o
3 1 1 2.33 2.39 0.01 o
3 1 2 0.15 0.16 0.00 o
1 -2 -7 0.23 0.24 0.00 o
3 0 1 13.83 14.07 0.07 o
3 0 2 3.12 3.15 0.02 o
3 1 0 1.02 1.02 0.00 o
3 1 3 15.16 14.75 0.07 o
1 -2 8 0.79 0.77 0.00 o
0 4 0 2.22 2.16 0.01 o
3 0 0 0.69 0.68 0.00 o
0 4 1 2.86 2.77 0.01 o
3 0 3 0.06 0.06 0.00 o
1 4 1 2.41 2.32 0.01 o
1 4 0 0.01 0.01 0.00 o
0 -4 1 1.46 1.41 0.01 o
2 3 5 1.93 1.85 0.01 o
2 3 -3 3.64 3.50 0.02 o
1 3 7 2.51 2.41 0.01 o
0 0 10 0.32 0.31 0.00 o
1 4 2 0.08 0.08 0.00 o
3 1 -1 0.21 0.20 0.00 o
1 0 -9 0.02 0.02 0.00 o
1 4 -1 8.09 7.73 0.04 o
2 -2 -4 6.31 6.04 0.03 o
1 3 -6 0.13 0.12 0.00 o
0 4 2 4.46 4.27 0.02 o
3 1 4 0.30 0.29 0.00 o
2 -1 -6 1.45 1.39 0.01 o
1 0 10 0.45 0.43 0.00 o
3 0 -1 9.72 9.29 0.05 o
0 -4 2 0.19 0.18 0.00 o
1 -3 -5 0.72 0.68 0.00 o
1 2 9 6.17 5.76 0.03 o
3 0 4 0.25 0.24 0.00 o
1 2 -8 2.37 2.20 0.01 o
2 -2 6 5.53 5.12 0.03 o
0 3 7 1.04 0.97 0.00 o
2 -1 8 0.94 0.89 0.00 o
1 -3 6 0.11 0.11 0.00 o
1 4 3 15.72 15.35 0.08 o
1 1 -9 8.54 8.46 0.04 o
0 -3 7 8.81 8.71 0.04 o
0 2 9 0.00 0.00 0.00 o
1 4 -2 1.51 1.49 0.01 o
1 1 10 0.41 0.40 0.00 o
3 2 1 0.44 0.44 0.00 o
3 2 2 1.35 1.33 0.01 o
2 0 -7 1.94 1.92 0.01 o
0 1 10 5.13 5.08 0.03 o
0 4 3 2.37 2.35 0.01 o
2 2 -6 8.12 8.00 0.04 o
0 -2 9 0.74 0.74 0.00 o
3 1 -2 0.47 0.46 0.00 o
2 2 8 0.12 0.12 0.00 o
0 -1 10 6.91 6.63 0.04 o
0 -4 3 0.21 0.20 0.00 o
3 1 5 5.71 5.47 0.03 o
2 1 -7 2.11 2.03 0.01 o
3 0 -2 0.21 0.20 0.00 o
3 2 0 3.78 3.64 0.02 o
2 0 9 2.51 2.43 0.01 o
2 3 6 12.53 12.10 0.06 o
2 3 -4 0.14 0.14 0.00 o
3 2 3 1.62 1.57 0.01 o
2 1 9 0.02 0.02 0.00 o
1 -1 -9 0.40 0.39 0.00 o
3 0 5 1.43 1.41 0.01 o
3 -1 1 6.46 6.38 0.04 o
3 -1 2 0.74 0.73 0.00 o
1 4 4 1.16 1.16 0.01 o
1 -1 10 0.80 0.80 0.00 o
1 4 -3 4.65 4.60 0.03 o
1 -2 -8 0.73 0.72 0.00 o
3 -1 0 2.95 2.92 0.02 o
3 2 -1 1.43 1.42 0.01 o
2 -2 -5 1.70 1.70 0.01 o
3 -1 3 2.37 2.37 0.01 o
3 2 4 0.04 0.04 0.00 o
2 -3 1 0.09 0.09 0.00 o
0 4 4 9.76 9.48 0.05 o
2 -3 0 7.65 7.42 0.04 o
2 -3 2 21.02 20.41 0.11 o
1 -2 9 4.32 4.20 0.02 o
1 3 8 0.86 0.84 0.00 o
1 -3 -6 4.09 4.00 0.02 o
2 -2 7 0.01 0.01 0.00 o
0 -4 4 0.49 0.48 0.00 o
3 1 -3 0.60 0.59 0.00 o