#------------------------------------------------------------------------------
#$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $
#$Revision: 691 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104285.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_2104285_Fobs
loop_
_publ_author_name
'Britton, Doyle'
_publ_section_title
;
 Planar packing of tetrachlorodicyanobenzenes. II
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              54
_journal_page_last               58
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   9.2473
_cell_length_b                   9.2473
_cell_length_c                   9.9590
_exptl_crystal_F_000             390.00
_reflns_d_resolution_high        0.8424
_[local]_cod_data_source_file    bs5066O-Psup3.hkl
_[local]_cod_data_source_block   O-P
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '(O/P) in R-3m'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            141.90
_shelx_F_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
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 2 0 354.54 349.16 7.11 o
0 3 0 7404.49 7126.11 129.88 o
-2 4 0 4282.11 4011.21 73.48 o
-1 5 0 672.48 629.12 11.43 o
-3 6 0 1068.48 1042.47 19.78 o
0 6 0 2.22 2.59 1.07 o
-2 7 0 144.87 160.52 3.18 o
-4 8 0 465.95 500.47 16.41 o
-1 8 0 94.21 96.07 4.25 o
-3 9 0 15.56 17.43 1.34 o
0 9 0 233.75 249.19 8.01 o
-5 10 0 451.04 458.73 38.16 o
-2 10 0 196.15 171.78 4.69 o
-1 1 1 2764.00 2776.75 56.21 o
0 2 1 6327.54 6238.04 105.07 o
-2 3 1 4922.34 4773.86 67.65 o
-4 4 1 1023.62 1113.13 23.36 o
-1 4 1 1666.66 1800.65 22.71 o
-3 5 1 1805.27 1822.55 25.05 o
0 5 1 3445.49 3165.89 58.26 o
-5 6 1 104.42 98.52 2.50 o
-2 6 1 99.01 100.57 2.04 o
-7 7 1 975.09 791.65 20.17 o
-4 7 1 3087.13 3203.84 138.56 o
-1 7 1 533.60 485.28 9.20 o
-6 8 1 42.33 42.56 1.53 o
-3 8 1 6.97 7.63 0.91 o
0 8 1 36.97 28.37 2.67 o
-8 9 1 18.15 18.15 1.36 o
-5 9 1 65.21 57.97 2.06 o
-2 9 1 504.89 506.97 14.93 o
-7 10 1 101.15 110.77 6.16 o
-4 10 1 0.26 3.94 1.12 o
0 1 2 2565.55 2643.42 39.57 o
-2 2 2 7242.82 7535.56 151.02 o
-1 3 2 4262.52 4043.05 48.38 o
-3 4 2 1177.87 1283.31 18.68 o
0 4 2 1265.64 1331.16 29.97 o
-5 5 2 3179.86 2975.16 60.27 o
-2 5 2 1136.84 1090.93 17.47 o
-4 6 2 131.22 125.05 3.19 o
-1 6 2 54.35 51.26 1.46 o
-6 7 2 474.40 403.35 12.30 o
-3 7 2 2630.57 2774.10 61.68 o
0 7 2 632.75 475.67 14.62 o
-8 8 2 18.76 16.04 1.68 o
-5 8 2 26.31 26.75 1.57 o
-2 8 2 45.73 43.33 1.59 o
-7 9 2 486.09 494.60 18.53 o
-4 9 2 33.76 30.97 1.32 o
-1 9 2 28.48 28.33 1.59 o
-6 10 2 4.10 3.05 1.10 o
-3 10 2 135.25 152.52 4.29 o
-1 2 3 233.80 224.24 3.21 o
-3 3 3 3883.92 4128.19 83.21 o
0 3 3 5384.37 5573.12 101.83 o
-2 4 3 2896.52 2739.37 34.29 o
-4 5 3 758.73 750.41 14.43 o
-1 5 3 253.61 287.85 9.42 o
-6 6 3 0.68 1.83 1.19 o
-3 6 3 803.37 824.85 11.77 o
0 6 3 2.31 5.33 1.37 o
-5 7 3 32.56 37.60 1.55 o
-2 7 3 241.82 259.83 4.59 o
-7 8 3 69.06 72.92 3.40 o
-4 8 3 375.17 415.78 9.19 o
-1 8 3 78.79 81.35 2.80 o
-9 9 3 150.13 176.75 8.63 o
-6 9 3 3.56 4.19 1.02 o
-3 9 3 27.98 32.33 1.37 o
0 9 3 234.25 274.89 11.37 o
-8 10 3 183.30 175.55 6.22 o
-5 10 3 364.93 347.34 15.52 o
-2 10 3 139.89 111.38 3.59 o
-1 1 4 710.02 768.28 13.65 o
0 2 4 1784.62 1837.32 57.09 o
-2 3 4 2289.88 2192.16 27.54 o
-4 4 4 431.36 489.03 10.88 o
-1 4 4 1034.81 1096.21 14.11 o
-3 5 4 1488.00 1412.73 18.73 o
0 5 4 2138.73 2123.87 39.49 o
-5 6 4 97.19 90.98 2.24 o
-2 6 4 31.86 30.88 1.22 o
-7 7 4 911.13 872.90 18.66 o
-4 7 4 2286.58 2302.23 34.97 o
-1 7 4 388.65 374.30 6.44 o
-6 8 4 28.24 30.67 1.95 o
-3 8 4 0.64 1.68 0.93 o
0 8 4 50.29 46.21 2.77 o
-8 9 4 7.77 7.40 1.17 o
-5 9 4 61.60 60.69 2.22 o
-2 9 4 327.00 336.97 9.29 o
-7 10 4 49.60 58.75 1.92 o
-4 10 4 0.90 3.23 1.09 o
0 1 5 933.23 987.15 18.74 o
-2 2 5 3500.99 3557.99 60.31 o
-1 3 5 1716.29 1662.35 21.07 o
-3 4 5 418.45 462.13 6.60 o
0 4 5 898.06 949.83 18.22 o
-5 5 5 1724.42 1766.23 36.10 o
-2 5 5 384.26 352.21 5.75 o
-4 6 5 88.04 91.30 2.54 o
-1 6 5 11.05 10.01 0.97 o
-6 7 5 276.04 273.56 4.98 o
-3 7 5 1471.67 1517.78 25.90 o
0 7 5 249.46 208.18 6.05 o
-8 8 5 7.51 7.19 1.75 o
-5 8 5 27.08 26.41 1.45 o
-2 8 5 34.79 31.74 1.46 o
-7 9 5 293.52 316.66 6.04 o
-4 9 5 5.46 6.68 1.13 o
-1 9 5 29.82 27.97 1.64 o
0 0 6 20134.64 21107.27 662.26 o
-1 2 6 92.46 88.39 1.86 o
-3 3 6 1092.88 1084.76 20.62 o
0 3 6 2320.09 2426.42 44.98 o
-2 4 6 1159.05 1171.05 20.03 o
-4 5 6 487.69 513.72 10.13 o
-1 5 6 43.21 44.76 1.43 o
-6 6 6 0.03 2.33 1.92 o
-3 6 6 395.99 430.86 7.30 o
0 6 6 0.90 1.65 1.14 o
-5 7 6 0.04 0.67 1.17 o
-2 7 6 205.90 232.41 4.40 o
-7 8 6 29.43 30.22 1.70 o
-4 8 6 214.73 249.43 5.32 o
-1 8 6 40.25 43.35 1.69 o
-6 9 6 0.07 0.72 1.16 o
-3 9 6 27.50 29.22 1.56 o
-1 1 7 132.66 135.09 3.41 o
0 2 7 267.17 260.57 6.31 o
-2 3 7 696.83 662.90 9.64 o
-4 4 7 137.35 136.99 5.09 o
-1 4 7 438.32 437.47 6.98 o
-3 5 7 809.96 821.82 13.09 o
0 5 7 867.50 882.21 18.75 o
-5 6 7 54.18 50.67 2.05 o
-2 6 7 2.85 2.76 0.89 o
-7 7 7 553.11 547.23 15.93 o
-4 7 7 1171.98 1316.10 34.57 o
-1 7 7 192.29 198.48 4.16 o
-6 8 7 13.65 16.53 1.81 o
-3 8 7 10.49 12.27 1.27 o
0 1 8 391.80 371.94 8.54 o
-2 2 8 1332.17 1249.52 29.22 o
-1 3 8 509.30 485.28 7.66 o
-3 4 8 125.18 131.20 3.51 o
0 4 8 481.95 586.81 45.35 o
-5 5 8 611.17 617.76 17.67 o
-2 5 8 82.37 76.06 2.15 o
-4 6 8 34.85 29.27 1.82 o
-1 6 8 0.21 1.70 0.94 o
-6 7 8 110.21 108.99 3.24 o
-3 7 8 603.61 679.36 11.76 o
0 7 8 63.95 55.90 2.74 o
-5 8 8 11.30 11.64 1.73 o
0 0 9 5368.91 5123.68 233.44 o
-1 2 9 23.74 22.84 1.26 o
-3 3 9 249.17 272.33 8.74 o
0 3 9 866.02 880.95 18.79 o
-2 4 9 333.10 345.73 6.94 o
-4 5 9 229.70 237.01 6.83 o
-1 5 9 3.41 4.20 0.96 o
-6 6 9 0.91 2.15 1.76 o
-3 6 9 152.39 172.64 4.86 o
0 6 9 0.02 0.31 1.43 o
-1 1 10 38.53 32.05 2.94 o
0 2 10 18.67 20.69 2.09 o
-2 3 10 160.86 154.24 3.99 o
-4 4 10 40.54 39.81 2.70 o
-1 4 10 158.58 146.31 3.56 o
-3 5 10 314.83 317.53 7.07 o
0 5 10 231.24 246.93 7.06 o
0 1 11 179.43 149.67 5.63 o
-2 2 11 406.22 391.03 11.98 o
-1 3 11 110.83 110.60 3.60 o