#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/62/2016268.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_2016268_Fobs
loop_
_publ_author_name
'Smolentsev, Anton I.'
'Gubanov, Alexander I.'
'Danilenko, Andrey M.'
_publ_section_title
;
 Three hexafluoridoiridates(IV), Ca[IrF~6~]·2H~2~O,
 Sr[IrF~6~]·2H~2~O and Ba[IrF~6~]
;
_journal_coeditor_code           IZ3025
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i99
_journal_page_last               i101
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   7.3965
_cell_length_b                   7.3965
_cell_length_c                   7.2826
_exptl_crystal_F_000             561.00
_reflns_d_resolution_high        0.7716
_[local]_cod_data_source_file    iz3025IIIsup4.hkl
_[local]_cod_data_source_block   III
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' BaIrF6 in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            384.35
_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'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'
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 113630.06 95731.95 1841.96 o
0 3 0 68987.34 61919.47 810.28 o
-2 4 0 78940.71 75147.11 1072.52 o
-4 5 0 88574.28 82884.24 2067.98 o
-1 5 0 50167.99 50566.77 608.30 o
-3 6 0 62468.52 65049.71 1099.58 o
0 6 0 37154.52 39582.17 566.57 o
-5 7 0 41291.16 43913.60 854.84 o
-2 7 0 33201.36 37014.07 532.02 o
-7 8 0 22837.47 23238.17 673.35 o
-4 8 0 27320.54 31124.07 503.84 o
-1 8 0 30629.30 32624.54 793.51 o
-6 9 0 23027.16 23990.44 562.05 o
-3 9 0 27916.97 31161.44 506.31 o
-1 1 1 8117.67 8087.45 117.69 o
-3 2 1 2178.17 2994.67 43.98 o
0 2 1 9294.02 9003.71 134.62 o
-5 3 1 3401.17 3450.95 63.19 o
-2 3 1 2316.04 2052.74 54.65 o
1 3 1 6083.60 5805.94 74.20 o
-7 4 1 1909.11 2166.50 45.98 o
-4 4 1 1835.74 1654.02 24.98 o
-1 4 1 6401.80 6003.64 174.96 o
2 4 1 5216.44 5297.48 91.56 o
-9 5 1 574.88 706.18 34.19 o
-6 5 1 4895.33 5126.36 72.67 o
-3 5 1 6715.02 6443.63 162.13 o
0 5 1 1325.28 1285.12 23.64 o
3 5 1 726.46 833.00 28.39 o
-8 6 1 2549.51 2785.19 100.23 o
-5 6 1 3365.60 3444.67 68.11 o
-2 6 1 336.96 335.71 13.49 o
1 6 1 3080.19 3209.64 65.40 o
-7 7 1 739.13 800.55 46.37 o
-4 7 1 3377.56 3384.54 61.59 o
-1 7 1 885.40 899.34 22.98 o
2 7 1 2183.10 2302.32 77.91 o
-6 8 1 669.99 732.10 39.07 o
-3 8 1 2169.05 2311.43 49.47 o
0 8 1 2233.59 2515.34 121.87 o
-5 9 1 2559.82 2697.69 67.64 o
-2 9 1 2530.77 2821.19 68.16 o
0 1 2 100087.96 117435.28 1729.45 o
-2 2 2 76870.93 80146.68 1594.65 o
1 2 2 91921.95 91904.63 2779.55 o
-4 3 2 57970.82 56776.05 813.21 o
-1 3 2 147721.22 148438.53 4535.17 o
2 3 2 47367.47 46645.34 803.80 o
-6 4 2 62523.63 64834.95 1034.75 o
-3 4 2 60738.67 61130.80 1818.92 o
0 4 2 69989.75 67141.67 1763.78 o
3 4 2 32698.42 32999.91 1496.84 o
-8 5 2 28236.71 30503.63 985.40 o
-5 5 2 56776.66 57258.19 1439.11 o
-2 5 2 55816.75 55242.04 790.72 o
1 5 2 39471.41 37998.65 967.50 o
4 5 2 20403.41 22265.23 1085.84 o
-7 6 2 39152.67 39960.80 714.44 o
-4 6 2 37794.74 36822.53 503.93 o
-1 6 2 34175.82 33288.38 477.10 o
2 6 2 33845.51 35064.14 2326.50 o
-6 7 2 28683.97 28849.00 577.69 o
-3 7 2 38518.66 38018.40 546.61 o
0 7 2 35692.74 36432.41 1455.50 o
-8 8 2 20125.58 22176.60 1879.69 o
-5 8 2 35447.52 35880.91 589.26 o
-2 8 2 25755.09 26164.32 381.63 o
-4 9 2 29319.62 29527.93 479.47 o
0 0 3 3414.45 4755.71 112.62 o
1 1 3 4161.04 4030.25 48.06 o
-1 2 3 4670.41 4567.65 53.92 o
2 2 3 3019.40 2817.91 70.65 o
-3 3 3 6585.36 6370.63 90.72 o
0 3 3 7353.74 7110.79 96.17 o
3 3 3 891.52 840.15 45.28 o
-5 4 3 4796.41 4754.84 102.90 o
-2 4 3 3227.11 2944.23 36.41 o
1 4 3 265.58 294.22 21.38 o
4 4 3 2643.69 2699.20 125.31 o
-7 5 3 3142.19 3066.17 68.55 o
-4 5 3 271.26 303.39 9.24 o
-1 5 3 4109.98 3739.26 49.59 o
2 5 3 1495.76 1396.59 42.47 o
-6 6 3 2748.18 2559.84 50.45 o
-3 6 3 860.89 766.66 27.73 o
0 6 3 2921.17 2681.85 52.92 o
-8 7 3 913.49 955.84 52.36 o
-5 7 3 1459.54 1496.69 30.98 o
-2 7 3 3080.45 2904.30 86.36 o
1 7 3 2658.99 2608.53 141.44 o
-7 8 3 2476.58 2537.76 110.92 o
-4 8 3 3001.91 2897.27 58.47 o
-1 8 3 961.86 950.14 37.04 o
-1 1 4 65381.03 73062.85 961.29 o
-3 2 4 97292.49 100840.73 1587.45 o
0 2 4 57919.50 61931.37 812.39 o
-5 3 4 43757.57 42873.96 559.32 o
-2 3 4 65914.88 67939.02 821.45 o
1 3 4 44854.43 44151.16 657.25 o
-7 4 4 31356.20 30072.41 485.59 o
-4 4 4 52224.69 52659.34 1415.92 o
-1 4 4 45387.95 45070.14 543.45 o
2 4 4 29985.52 28132.21 452.53 o
-6 5 4 28972.47 28318.33 456.62 o
-3 5 4 35800.47 34649.04 496.04 o
0 5 4 43542.13 40856.98 663.89 o
3 5 4 29033.89 26997.45 1232.10 o
-8 6 4 20462.92 20465.31 461.44 o
-5 6 4 31509.77 30176.02 591.54 o
-2 6 4 48142.87 45610.87 753.68 o
1 6 4 24792.70 21942.66 1102.23 o
-7 7 4 28692.97 27072.53 1647.84 o
-4 7 4 27735.73 26294.53 517.60 o
-1 7 4 31506.17 29649.25 486.25 o
-6 8 4 27800.00 27526.63 1432.91 o
-3 8 4 23363.99 21807.43 357.32 o
0 1 5 3660.18 3690.96 52.11 o
-2 2 5 4999.67 5018.70 69.51 o
1 2 5 1955.92 1948.25 30.28 o
-4 3 5 3701.05 3630.72 52.63 o
-1 3 5 264.81 311.68 9.01 o
2 3 5 3273.15 3040.81 58.21 o
-6 4 5 440.10 440.63 22.66 o
-3 4 5 3036.35 2900.75 43.10 o
0 4 5 1417.43 1295.24 25.28 o
3 4 5 2513.36 2368.97 49.17 o
-8 5 5 1599.99 1698.79 55.24 o
-5 5 5 1071.55 1069.76 29.23 o
-2 5 5 2296.82 2207.86 44.53 o
1 5 5 2194.88 1965.38 85.59 o
-7 6 5 768.34 750.05 39.46 o
-4 6 5 2995.29 2868.21 56.10 o
-1 6 5 3330.17 3201.18 114.28 o
-6 7 5 2416.44 2440.18 80.50 o
-3 7 5 1502.22 1380.36 33.38 o
0 7 5 634.37 593.43 23.94 o
-5 8 5 686.87 623.17 43.34 o
0 0 6 72861.60 77861.33 1771.52 o
1 1 6 42754.27 45796.31 594.12 o
-1 2 6 41158.70 44084.40 572.04 o
2 2 6 35517.34 35456.19 462.32 o
-3 3 6 33094.79 33906.14 441.94 o
0 3 6 31292.01 31988.48 417.16 o
3 3 6 30382.90 29124.90 470.46 o
-5 4 6 25003.37 24091.12 389.98 o
-2 4 6 34708.05 35138.80 502.38 o
1 4 6 39136.59 37939.71 543.17 o
-7 5 6 18567.66 18283.34 302.78 o
-4 5 6 38858.56 38076.67 545.38 o
-1 5 6 27068.40 26819.29 433.17 o
2 5 6 22200.13 20570.63 390.90 o
-6 6 6 20836.37 20251.22 865.05 o
-3 6 6 30655.58 29780.98 481.18 o
0 6 6 20189.79 18565.40 353.42 o
-5 7 6 22409.20 21954.80 752.77 o
-2 7 6 18782.80 17530.74 290.61 o
-1 1 7 2608.99 2774.12 42.54 o
-3 2 7 236.11 326.84 13.73 o
0 2 7 2433.29 2515.39 39.39 o
-5 3 7 1530.33 1467.82 45.10 o
-2 3 7 1317.56 1398.99 25.18 o
1 3 7 2390.02 2326.19 41.63 o
-4 4 7 1169.31 1230.77 30.51 o
-1 4 7 2202.38 2197.67 45.29 o
2 4 7 2274.71 2045.44 112.45 o
-6 5 7 1932.82 1950.36 61.80 o
-3 5 7 2690.44 2689.21 54.36 o
0 5 7 963.86 990.16 32.22 o
-5 6 7 1664.45 1583.61 93.88 o
-2 6 7 442.28 438.20 18.68 o
0 1 8 25961.99 28098.59 369.48 o
-2 2 8 22174.46 23427.99 309.72 o
1 2 8 24897.35 25430.27 367.94 o
-4 3 8 19288.67 19214.14 314.92 o
-1 3 8 32931.09 33687.43 542.06 o
2 3 8 17791.93 17499.13 334.07 o
-3 4 8 20572.14 20933.13 342.48 o
0 4 8 22001.66 21543.88 478.52 o
-2 5 8 18913.84 18988.06 357.44 o
0 0 9 223.74 301.94 20.44 o
1 1 9 1233.91 1449.72 30.92 o
-1 2 9 1431.72 1611.84 33.20 o