#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235962.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_2235962_Fobs
loop_
_publ_author_name
'Sologub, Oksana'
'Michiue, Yuichi'
'Mori, Takao'
_publ_section_title
;
Boron carbide, B~13-x~C~2-y~ (x = 0.12, y =
0.01)
;
_journal_coeditor_code RU2039
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first i67
_journal_volume 68
_journal_year 2012
_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 5.6530
_cell_length_b 5.6530
_cell_length_c 12.1562
_exptl_crystal_F_000 229.36
_reflns_d_resolution_high 0.5548
_[local]_cod_data_source_file ru2039Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' shelxl in R -3 m'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 59.05
_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'
'y, x, -z'
'-x+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'
'y+2/3, x+1/3, -z+1/3'
'-x+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'
'y+1/3, x+2/3, -z+2/3'
'-x+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'
'-y, -x, z'
'x-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'
'-y+2/3, -x+1/3, z+1/3'
'x-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'
'-y+1/3, -x+2/3, z+2/3'
'x-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 0 216.48 218.21 19.43 o
0 3 0 96.12 91.25 5.88 o
-2 4 0 1986.01 2135.48 40.97 o
-1 5 0 16.36 22.81 14.25 o
-3 6 0 791.09 761.07 33.88 o
0 6 0 456.73 456.95 18.94 o
-2 7 0 24.35 28.85 13.62 o
-4 8 0 936.07 935.28 38.54 o
-1 8 0 2.41 2.88 19.97 o
-3 9 0 21.00 22.85 20.71 o
-5 10 0 1.87 20.30 30.00 o
-1 1 1 111.46 118.41 5.09 o
0 2 1 3487.20 4115.17 101.29 o
-2 3 1 108.73 115.40 4.64 o
-4 4 1 402.32 388.58 14.48 o
-1 4 1 734.31 715.52 15.98 o
-3 5 1 1.49 11.36 11.62 o
0 5 1 28.91 20.80 17.83 o
-5 6 1 247.06 233.31 8.99 o
-2 6 1 40.75 25.45 11.84 o
-7 7 1 422.65 424.63 18.25 o
-4 7 1 69.34 49.98 13.54 o
-1 7 1 43.38 35.82 16.00 o
-6 8 1 203.61 210.06 9.65 o
-3 8 1 145.72 156.65 11.11 o
0 8 1 34.08 39.36 18.64 o
-8 9 1 9.50 0.00 22.72 o
-5 9 1 50.95 64.43 13.83 o
-2 9 1 85.26 80.45 11.57 o
-4 10 1 361.99 340.73 12.66 o
0 1 2 746.87 794.87 22.91 o
-2 2 2 6.51 29.81 12.46 o
-1 3 2 0.04 0.00 9.66 o
-3 4 2 787.95 784.26 16.41 o
0 4 2 995.48 855.03 25.48 o
-5 5 2 20.74 17.58 15.27 o
-2 5 2 65.48 78.36 13.26 o
-4 6 2 169.98 187.63 7.57 o
-1 6 2 427.22 405.59 14.05 o
-6 7 2 20.47 7.83 17.22 o
-3 7 2 142.32 138.62 15.57 o
0 7 2 276.89 261.78 12.50 o
-8 8 2 113.47 136.30 37.53 o
-5 8 2 205.25 206.20 9.57 o
-2 8 2 251.42 246.14 16.40 o
-7 9 2 265.43 259.71 11.14 o
-4 9 2 5.40 0.00 20.53 o
-1 9 2 36.89 25.03 17.49 o
-6 10 2 0.03 0.00 22.45 o
0 0 3 743.44 661.84 17.19 o
-1 2 3 106.52 88.00 7.99 o
-3 3 3 673.64 677.35 18.01 o
0 3 3 537.23 557.48 17.00 o
-2 4 3 845.52 809.66 24.10 o
-4 5 3 18.16 25.03 10.45 o
-1 5 3 45.39 52.84 9.59 o
-6 6 3 107.61 114.54 11.60 o
-3 6 3 301.63 306.48 11.66 o
0 6 3 1622.01 1689.22 35.78 o
-5 7 3 35.87 29.04 13.70 o
-2 7 3 35.38 32.44 11.45 o
-7 8 3 14.06 9.25 20.23 o
-4 8 3 246.49 249.05 10.01 o
-1 8 3 0.22 0.00 20.37 o
-6 9 3 110.01 107.21 10.66 o
-3 9 3 74.91 52.49 14.69 o
-5 10 3 0.15 1.62 21.72 o
-1 1 4 1801.23 1967.53 18.71 o
0 2 4 18.71 31.09 7.64 o
-2 3 4 74.16 49.07 6.11 o
-4 4 4 140.91 178.06 8.53 o
-1 4 4 33.47 9.48 11.85 o
-3 5 4 398.89 417.85 13.73 o
0 5 4 56.16 77.28 13.49 o
-5 6 4 15.17 11.30 16.16 o
-2 6 4 200.41 228.83 8.76 o
-7 7 4 38.22 17.71 24.31 o
-4 7 4 243.95 238.50 11.07 o
-1 7 4 7.02 0.00 18.28 o
-6 8 4 25.71 8.34 19.90 o
-3 8 4 40.04 17.36 19.07 o
0 8 4 43.57 49.57 22.88 o
-8 9 4 61.30 65.94 13.89 o
-5 9 4 0.47 0.00 21.23 o
-2 9 4 0.00 22.05 20.45 o
0 1 5 0.54 4.79 10.90 o
-2 2 5 871.25 881.22 19.79 o
-1 3 5 1079.61 1126.79 17.21 o
-3 4 5 162.02 152.93 6.55 o
0 4 5 29.73 10.46 16.97 o
-5 5 5 547.54 545.21 24.19 o
-2 5 5 5.34 19.49 12.71 o
-4 6 5 815.92 823.11 22.21 o
-1 6 5 88.45 85.86 8.44 o
-6 7 5 375.73 395.39 14.22 o
-3 7 5 0.82 0.00 17.93 o
0 7 5 83.76 86.32 12.76 o
-8 8 5 207.06 197.32 13.26 o
-5 8 5 36.72 7.15 20.60 o
-2 8 5 27.11 25.98 15.47 o
-7 9 5 85.12 75.44 15.00 o
-4 9 5 226.34 217.05 10.53 o
-1 9 5 7.24 22.36 21.79 o
0 0 6 33.58 56.20 7.36 o
-1 2 6 48.00 86.79 4.77 o
-3 3 6 407.67 361.85 17.78 o
0 3 6 450.13 422.95 18.03 o
-2 4 6 262.47 278.41 10.18 o
-4 5 6 62.67 53.91 8.95 o
-1 5 6 0.17 0.13 14.94 o
-6 6 6 915.20 968.98 31.27 o
-3 6 6 166.91 188.63 7.97 o
0 6 6 0.11 10.47 21.71 o
-5 7 6 0.66 0.00 17.03 o
-2 7 6 79.64 60.14 10.04 o
-7 8 6 2.25 0.00 21.97 o
-4 8 6 65.29 76.21 10.69 o
-1 8 6 7.27 9.07 17.47 o
-6 9 6 172.75 171.03 10.42 o
-3 9 6 157.69 163.29 11.27 o
-1 1 7 169.94 198.99 11.88 o
0 2 7 552.61 534.13 17.87 o
-2 3 7 657.65 581.18 21.21 o
-4 4 7 52.64 68.05 9.70 o
-1 4 7 1.83 0.00 13.73 o
-3 5 7 144.64 159.12 7.31 o
0 5 7 240.31 259.58 11.94 o
-5 6 7 2.51 9.80 17.47 o
-2 6 7 81.83 81.27 9.90 o
-7 7 7 1.00 10.73 23.91 o
-4 7 7 9.05 1.87 15.20 o
-1 7 7 394.67 382.21 13.67 o
-6 8 7 0.55 1.76 20.14 o
-3 8 7 0.06 9.56 20.31 o
0 8 7 12.89 49.08 16.64 o
-5 9 7 246.84 265.53 11.07 o
-2 9 7 8.15 16.07 25.00 o
0 1 8 1628.85 1639.66 23.91 o
-2 2 8 786.97 773.93 20.75 o
-1 3 8 294.75 280.89 10.11 o
-3 4 8 19.86 25.85 11.17 o
0 4 8 219.36 212.85 9.58 o
-5 5 8 147.61 146.41 10.03 o
-2 5 8 781.65 798.02 21.40 o
-4 6 8 0.70 8.24 17.35 o
-1 6 8 28.93 24.39 15.96 o
-6 7 8 139.86 160.08 9.55 o
-3 7 8 587.47 583.68 17.97 o
0 7 8 6.52 11.71 21.88 o
-8 8 8 3.41 0.00 26.18 o
-5 8 8 39.31 43.14 14.35 o
-2 8 8 113.14 103.32 21.08 o
-7 9 8 8.65 4.73 22.03 o
-4 9 8 100.84 80.43 15.19 o
0 0 9 438.15 373.95 24.67 o
-1 2 9 129.27 101.15 6.21 o
-3 3 9 339.46 285.07 15.26 o
0 3 9 842.54 845.49 24.37 o
-2 4 9 72.49 67.98 9.03 o
-4 5 9 129.44 120.33 9.61 o
-1 5 9 70.60 82.06 8.51 o
-6 6 9 266.74 266.71 13.18 o
-3 6 9 126.27 136.45 11.24 o
0 6 9 135.54 132.21 14.67 o
-5 7 9 11.67 3.09 16.16 o
-2 7 9 76.44 48.73 17.34 o
-7 8 9 87.60 60.22 18.42 o
-4 8 9 3.85 0.00 19.33 o
-1 8 9 45.55 26.37 17.56 o
-6 9 9 163.84 183.87 14.69 o
-3 9 9 140.67 160.06 19.55 o
-1 1 10 134.46 156.55 8.05 o
0 2 10 287.51 256.02 10.85 o
-2 3 10 4.94 0.00 15.30 o
-4 4 10 827.87 874.51 28.76 o
-1 4 10 222.16 202.94 8.05 o
-3 5 10 44.87 22.29 12.45 o
0 5 10 0.43 0.00 21.54 o
-5 6 10 76.55 91.87 13.67 o
-2 6 10 925.84 929.90 26.68 o
-7 7 10 175.56 175.42 30.12 o
-4 7 10 85.41 73.95 11.21 o
-1 7 10 1.43 0.00 21.36 o
-6 8 10 278.12 267.36 11.33 o
-3 8 10 32.34 30.83 21.56 o
-5 9 10 0.67 0.00 22.87 o
0 1 11 6.65 24.51 16.79 o
-2 2 11 52.54 56.32 12.76 o
-1 3 11 46.89 41.31 11.04 o
-3 4 11 296.44 261.67 9.58 o
0 4 11 828.75 840.77 30.40 o
-5 5 11 13.20 22.30 22.95 o
-2 5 11 6.20 0.00 17.83 o
-4 6 11 262.92 253.64 9.81 o
-1 6 11 132.71 129.69 9.33 o
-6 7 11 19.27 33.82 16.02 o
-3 7 11 1.16 0.00 19.95 o
0 7 11 210.94 243.30 15.60 o
-5 8 11 81.02 34.70 18.18 o
-2 8 11 228.04 245.70 14.35 o
0 0 12 757.06 681.02 33.49 o
-1 2 12 0.05 0.00 18.97 o
-3 3 12 607.40 644.13 26.59 o
0 3 12 69.42 68.77 14.85 o
-2 4 12 70.65 33.61 11.79 o
-4 5 12 0.43 0.00 19.18 o
-1 5 12 0.50 0.00 18.76 o
-6 6 12 161.92 170.19 12.28 o
-3 6 12 135.78 135.69 9.40 o
0 6 12 68.56 39.11 18.05 o
-5 7 12 0.38 0.00 21.34 o
-2 7 12 5.15 7.85 19.41 o
-4 8 12 67.37 74.76 20.78 o
-1 1 13 354.56 370.21 15.28 o
0 2 13 718.29 774.10 27.10 o
-2 3 13 23.52 13.71 13.51 o
-4 4 13 948.85 948.34 32.01 o
-1 4 13 0.48 12.96 15.72 o
-3 5 13 166.18 172.34 9.63 o
0 5 13 12.28 13.84 24.92 o
-5 6 13 1.02 11.99 20.17 o
-2 6 13 85.58 66.28 21.81 o
-7 7 13 0.00 19.32 27.58 o
-4 7 13 168.82 157.88 11.06 o
-1 7 13 16.53 0.00 22.92 o
-3 8 13 2.39 3.23 19.29 o
0 1 14 54.75 53.62 15.43 o
-2 2 14 122.63 136.36 13.55 o
-1 3 14 150.32 136.19 8.52 o
-3 4 14 0.00 0.00 19.48 o
0 4 14 21.95 29.27 16.37 o
-5 5 14 53.14 59.54 16.16 o
-2 5 14 7.32 29.13 17.97 o
-4 6 14 178.43 192.87 10.22 o
-1 6 14 3.77 2.81 18.25 o
-6 7 14 106.51 108.99 14.47 o
-3 7 14 77.60 89.30 15.12 o
0 0 15 608.91 709.96 41.10 o
-1 2 15 3.21 0.00 18.60 o
-3 3 15 102.86 124.41 36.00 o
0 3 15 385.27 395.20 17.58 o
-2 4 15 244.77 264.61 11.12 o
-4 5 15 0.65 0.00 22.29 o
-1 5 15 20.36 23.38 18.99 o
-6 6 15 1.95 0.00 46.83 o
-3 6 15 8.20 1.99 21.53 o
0 6 15 465.50 457.52 25.68 o
-5 7 15 17.47 0.00 24.00 o
-2 7 15 2.26 4.83 22.49 o
-1 1 16 11.49 35.34 22.32 o
0 2 16 874.76 822.11 33.53 o
-2 3 16 112.88 109.58 9.42 o
-4 4 16 62.76 30.82 16.96 o
-1 4 16 59.47 39.29 16.81 o
-3 5 16 3.23 0.00 20.15 o
0 5 16 55.24 34.94 24.09 o
-5 6 16 29.90 44.45 13.63 o
-2 6 16 360.23 381.67 14.35 o
0 1 17 22.98 48.35 16.65 o
-2 2 17 102.43 76.74 21.32 o
-1 3 17 100.99 76.01 20.91 o
-3 4 17 171.25 196.96 10.49 o
0 4 17 28.72 30.68 24.83 o
-5 5 17 100.17 102.24 28.21 o
-2 5 17 13.65 0.00 23.58 o
-4 6 17 24.49 32.71 17.78 o
-1 6 17 105.68 106.76 12.83 o
0 0 18 24.56 30.06 41.97 o
-1 2 18 100.53 100.15 14.93 o
-3 3 18 32.49 12.59 29.85 o
0 3 18 11.58 0.00 27.10 o
-2 4 18 138.59 153.00 20.78 o
-4 5 18 52.04 57.90 14.53 o
-1 5 18 54.67 77.11 13.36 o
-1 1 19 7.14 10.80 28.77 o
0 2 19 0.89 0.00 27.65 o
-2 3 19 3.73 8.53 22.76 o
-4 4 19 95.71 46.30 26.86 o
-1 4 19 151.23 155.00 23.71 o
-3 5 19 6.27 0.00 29.07 o
0 1 20 39.75 58.79 20.57 o
-2 2 20 218.53 200.37 13.82 o
-1 3 20 95.83 108.73 14.71 o
-3 4 20 26.02 13.47 23.73 o
0 0 21 493.01 487.90 49.26 o
-1 2 21 34.45 35.62 18.16 o