#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208223.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_2208223_Fobs
loop_
_publ_author_name
'Li, Jia-Ming'
'Yong, Guo-Ping'
'Yu, Zhao-Peng'
'Wang, Zhi-Yong'
_publ_section_title
;
 Hexakis[\m-9-methyl-3-(1<i>H</i>-tetrazol-5-io)-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-onato(2--)]tricadmium(II)
;
_journal_coeditor_code           XU6104
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m327
_journal_page_last               m328
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   18.3018
_cell_length_b                   18.3018
_cell_length_c                   31.0987
_exptl_crystal_F_000             5076.00
_reflns_d_resolution_high        0.7497
_[local]_cod_data_source_file    xu6104Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' yc005 in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1171.82
_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+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
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0 3 0 335802.00 376625.00 5249.40 o
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0 6 0 549968.19 566205.00 6359.90 o
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-1 8 0 246049.00 238431.91 1624.40 o
-3 9 0 204346.88 209678.66 1831.58 o
0 9 0 648779.13 650434.06 4819.79 o
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-2 10 0 397627.69 397211.81 2482.24 o
-4 11 0 327471.19 328871.34 3259.04 o
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-3 12 0 198226.39 197212.69 2311.13 o
0 12 0 170131.55 163422.59 2689.52 o
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-3 15 0 60880.68 57933.82 1543.47 o
0 15 0 87003.79 88295.40 2644.89 o
-8 16 0 84115.52 85811.82 3026.19 o
-5 16 0 75214.35 74572.86 1833.80 o
-2 16 0 68163.16 64931.43 1909.05 o
-7 17 0 70896.24 70545.17 1844.36 o
-4 17 0 101561.59 98338.13 2410.59 o
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-3 18 0 101640.07 101106.48 2578.39 o
0 18 0 92512.49 92690.20 4532.02 o
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-3 21 0 44735.55 45495.79 2834.16 o
0 21 0 30459.53 34121.63 5090.73 o
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-8 22 0 34156.11 35049.28 1850.98 o
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-6 8 1 8365.52 9495.17 299.82 o
-3 8 1 1992.76 2393.82 193.98 o
-8 9 1 5234.14 5414.21 309.73 o
-5 9 1 26882.84 28772.47 548.07 o
-2 9 1 3658.44 3677.79 264.03 o
-7 10 1 108.53 242.58 125.15 o
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-11 12 1 3.25 195.54 153.12 o
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-10 16 1 9.04 194.40 193.14 o
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-4 16 1 2896.42 2267.50 398.41 o
-1 16 1 77.82 253.73 316.34 o
-15 17 1 40.44 357.23 280.93 o
-12 17 1 534.80 443.69 251.96 o
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-17 18 1 3.73 -281.18 360.99 o
-14 18 1 1061.65 980.10 368.15 o
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-13 19 1 2367.59 1798.99 458.96 o
-10 19 1 513.34 1046.81 361.67 o
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-4 19 1 35.11 231.91 282.77 o
-1 19 1 3084.96 3008.77 726.06 o
-18 20 1 4539.37 4643.14 891.14 o
-15 20 1 916.63 1208.99 422.81 o
-12 20 1 0.86 -29.94 334.38 o
-9 20 1 684.81 1007.17 398.88 o
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-3 20 1 11.14 100.40 322.59 o
-20 21 1 64.64 775.95 708.57 o
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-14 21 1 3052.37 3378.54 617.31 o
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-19 22 1 342.48 882.85 867.49 o
-16 22 1 63.30 428.67 513.10 o
-13 22 1 395.55 645.93 457.16 o
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-7 22 1 57.39 434.48 368.84 o
-4 22 1 2.32 78.72 596.10 o
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-12 23 1 5545.02 5338.53 1029.78 o
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-14 24 1 3241.46 3233.30 1456.13 o
-11 24 1 261.34 498.75 632.38 o
0 1 2 22555.61 26871.14 691.32 o
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0 10 2 267789.75 268869.59 3232.28 o
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