#------------------------------------------------------------------------------
#$Date: 2016-04-02 21:21:17 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180779 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/10/2011056.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_2011056_Fobs
loop_
_publ_author_name
'Figgis, Brian N.'
'Sobolev, Alexandre N.'
'Kucharski, Edward S.'
'Broughton, Vanessa'
_publ_section_title
;
 Rinneite, K~3~Na[FeCl~6~], at 293, 84 and 9.5K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e228
_journal_page_last               e229
_journal_volume                  56
_journal_year                    2000
_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                   12.0330
_cell_length_b                   12.0330
_cell_length_c                   13.8630
_exptl_crystal_F_000             1176.00
_reflns_d_resolution_high        0.8394
_cod_data_source_file            qb0210293Ksup2.hkl
_cod_data_source_block           293K
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' rinn293K in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            444.08
_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
-1 2 0 22141.54 21773.61 102.78 o
0 3 0 50107.91 42760.03 1217.10 o
-2 4 0 13325.68 13620.43 67.36 o
-1 5 0 17711.37 17338.59 202.74 o
-3 6 0 34257.88 33202.86 211.73 o
0 6 0 173408.48 152224.33 9804.62 o
-2 7 0 35685.44 34887.55 330.52 o
-4 8 0 945.47 916.17 12.34 o
-1 8 0 8070.95 8084.89 49.81 o
-3 9 0 1011.16 1040.28 12.42 o
0 9 0 1262.78 1295.31 17.84 o
-5 10 0 16154.56 16395.82 196.78 o
-2 10 0 4517.25 4608.82 34.28 o
-4 11 0 6216.95 6220.91 47.40 o
-1 11 0 4077.25 4094.79 13.84 o
-6 12 0 10081.16 9971.27 103.61 o
-3 12 0 6038.75 6070.99 38.36 o
0 12 0 3615.01 3661.45 20.24 o
-5 13 0 19938.76 20036.53 153.32 o
-2 13 0 13200.78 13203.33 56.67 o
-7 14 0 344.34 262.90 14.20 o
-2 3 1 3966.42 4172.81 50.71 o
-1 4 1 90627.69 80816.09 4761.71 o
-3 5 1 12162.77 12223.88 105.33 o
-5 6 1 30331.97 29394.50 276.61 o
-2 6 1 1153.08 1184.51 6.81 o
-4 7 1 4367.29 4354.46 38.99 o
-1 7 1 34607.48 34180.61 337.31 o
-6 8 1 10998.74 10937.19 91.09 o
-3 8 1 371.00 396.13 9.96 o
-8 9 1 672.53 680.02 6.70 o
-5 9 1 8994.55 8975.99 83.80 o
-2 9 1 3637.65 3609.47 21.61 o
-7 10 1 21539.77 21367.12 155.49 o
-4 10 1 2823.76 2847.88 32.26 o
-1 10 1 13657.09 13584.49 66.95 o
-9 11 1 411.55 448.35 5.20 o
-6 11 1 4144.28 4142.16 31.08 o
-3 11 1 109.81 126.46 5.54 o
-11 12 1 1554.11 1546.22 10.98 o
-8 12 1 7163.42 7118.57 60.20 o
-5 12 1 11230.53 11473.74 81.27 o
-2 12 1 44.69 67.05 4.94 o
-10 13 1 4920.29 4944.10 21.83 o
-7 13 1 466.54 603.05 57.47 o
-4 13 1 6.33 24.60 5.25 o
-9 14 1 663.61 695.84 11.38 o
-6 14 1 2493.84 2507.25 21.93 o
0 1 2 37839.74 36368.28 3693.62 o
-2 2 2 4442.54 4486.74 69.17 o
-1 3 2 790.20 1056.09 42.02 o
-3 4 2 52922.12 49719.23 785.68 o
0 4 2 215.96 264.81 36.94 o
-5 5 2 431.98 490.05 26.49 o
-2 5 2 6392.22 6591.70 55.88 o
-4 6 2 12549.18 12582.36 133.11 o
-1 6 2 15788.29 15510.16 134.74 o
-6 7 2 14527.40 14342.64 107.78 o
-3 7 2 21519.52 21568.40 195.86 o
0 7 2 4113.28 4004.65 56.26 o
-8 8 2 816.79 824.11 12.96 o
-5 8 2 31228.75 31125.69 277.18 o
-2 8 2 8430.37 8432.30 60.49 o
-7 9 2 3554.52 3552.34 27.98 o
-4 9 2 19150.79 19394.13 132.80 o
-1 9 2 2788.73 2691.13 16.21 o
-9 10 2 30193.03 30033.08 215.54 o
-6 10 2 127.02 154.54 7.11 o
-3 10 2 13207.85 13435.80 75.99 o
0 10 2 11423.84 11631.42 185.81 o
-11 11 2 346.01 345.00 9.87 o
-8 11 2 4918.71 4908.42 31.58 o
-5 11 2 1617.35 1660.25 11.24 o
-2 11 2 1074.79 1081.26 7.24 o
-10 12 2 1360.16 1352.64 8.50 o
-7 12 2 4470.79 4478.50 46.31 o
-4 12 2 9457.92 9457.86 61.90 o
-1 12 2 11459.92 11281.04 29.69 o
-9 13 2 5867.01 5904.91 40.49 o
-6 13 2 303.07 337.69 7.15 o
-3 13 2 1008.20 1028.30 10.64 o
-8 14 2 4097.58 4128.78 31.20 o
-5 14 2 1649.18 1692.59 17.19 o
-1 2 3 10125.11 9776.59 117.67 o
-2 4 3 197205.81 238979.30 5360.56 o
-4 5 3 611.62 651.84 11.59 o
-1 5 3 3252.60 3299.91 26.78 o
-3 6 3 755.65 1042.79 133.91 o
-5 7 3 622.73 687.45 14.97 o
-2 7 3 10236.30 10329.73 87.80 o
-7 8 3 1193.29 1204.53 9.60 o
-4 8 3 17739.33 17452.18 186.25 o
-1 8 3 190.80 198.98 3.29 o
-6 9 3 1756.03 1732.14 15.06 o
-3 9 3 2134.13 2161.01 14.70 o
-8 10 3 3724.16 3674.76 21.69 o
-5 10 3 1700.55 1743.10 13.52 o
-2 10 3 7430.29 7350.21 48.55 o
-10 11 3 2713.02 2685.01 15.26 o
-7 11 3 3738.17 3836.19 32.27 o
-4 11 3 25079.09 25512.17 160.78 o
-1 11 3 58.77 63.96 3.79 o
-9 12 3 1735.38 1716.46 10.06 o
-6 12 3 3431.78 3462.75 45.51 o
-3 12 3 1496.83 1501.61 9.41 o
-11 13 3 330.24 393.28 14.66 o
-8 13 3 3921.13 3893.90 28.15 o
-5 13 3 0.01 76.69 17.26 o
-2 13 3 9571.02 9564.51 52.94 o
-7 14 3 11.25 21.35 3.94 o
-1 1 4 18232.95 18644.74 506.34 o
0 2 4 54197.73 52981.00 1471.91 o
-2 3 4 103362.23 102472.80 6670.99 o
-4 4 4 21574.71 21404.92 378.35 o
-1 4 4 23191.04 22988.27 196.35 o
-3 5 4 102513.72 98651.73 1439.91 o
0 5 4 13979.59 13782.77 252.21 o
-5 6 4 1129.77 1103.60 23.40 o
-2 6 4 2921.77 3003.97 44.33 o
-7 7 4 28.28 284.44 92.69 o
-4 7 4 5906.30 5817.88 55.86 o
-1 7 4 3852.95 3774.79 24.30 o
-6 8 4 11251.43 11168.15 72.73 o
-3 8 4 90310.26 92871.10 1207.93 o
0 8 4 37514.54 37020.21 422.08 o
-8 9 4 31889.72 32067.80 266.53 o
-5 9 4 9174.11 9165.48 75.42 o
-2 9 4 9151.37 9142.57 65.34 o
-10 10 4 32288.97 32714.19 389.70 o
-7 10 4 4919.92 4897.14 26.62 o
-4 10 4 9370.56 9360.32 83.94 o
-1 10 4 1775.09 1815.40 30.71 o
-9 11 4 3914.44 3874.56 18.41 o
-6 11 4 3038.03 3040.83 28.20 o
-3 11 4 18654.89 18686.20 156.49 o
0 11 4 10011.82 9867.41 43.11 o
-11 12 4 526.08 547.03 6.27 o
-8 12 4 350.98 435.09 34.41 o
-5 12 4 177.58 185.77 6.30 o
-2 12 4 148.74 179.91 11.38 o
-10 13 4 1746.34 1753.37 10.89 o
-7 13 4 1851.84 1883.64 11.21 o
-4 13 4 15.44 56.94 9.08 o
-1 3 5 15965.43 15935.34 226.77 o
-3 4 5 8005.44 7946.70 102.93 o
-2 5 5 4609.32 4535.14 50.29 o
-4 6 5 8.59 128.08 25.11 o
-1 6 5 22329.64 22542.75 202.48 o
-6 7 5 44159.90 44805.67 563.99 o
-3 7 5 1385.34 1447.48 19.58 o
-5 8 5 7994.52 7972.50 60.10 o
-2 8 5 5780.23 5849.79 59.06 o
-7 9 5 7741.43 7795.32 44.84 o
-4 9 5 1253.73 1292.55 11.53 o
-1 9 5 184.77 192.57 3.56 o
-9 10 5 5497.48 5377.96 26.50 o
-6 10 5 2.18 18.06 4.48 o
-3 10 5 6805.24 6797.08 71.54 o
-8 11 5 6826.48 6839.28 25.92 o
-5 11 5 527.51 548.52 11.11 o
-2 11 5 3205.66 3193.14 22.74 o
-10 12 5 912.93 912.60 7.36 o
-7 12 5 15227.67 15536.60 96.96 o
-4 12 5 6194.86 6111.40 50.22 o
-1 12 5 575.59 606.09 8.48 o
-9 13 5 387.64 376.00 5.28 o
-6 13 5 4454.08 4451.56 32.27 o
-3 13 5 1456.56 1452.55 16.19 o
0 0 6 151555.80 187193.25 2913.30 o
-1 2 6 16599.83 16342.54 313.65 o
-3 3 6 10556.06 10529.57 147.05 o
0 3 6 5288.39 5215.20 129.31 o
-2 4 6 44226.66 44162.17 409.33 o
-4 5 6 2181.64 2207.53 24.54 o
-1 5 6 14631.10 14694.66 156.40 o
-6 6 6 9028.95 8780.91 164.27 o
-3 6 6 80.06 95.21 3.73 o
0 6 6 14796.66 14761.60 131.67 o
-5 7 6 5238.88 5196.62 45.54 o
-2 7 6 1533.25 1532.84 24.95 o
-7 8 6 1563.72 1593.30 14.43 o
-4 8 6 18602.21 18541.81 178.06 o
-1 8 6 6209.04 6207.74 46.84 o
-9 9 6 9.74 14.87 3.65 o
-6 9 6 25848.49 26220.45 205.53 o
-3 9 6 25.72 34.26 2.89 o
0 9 6 46294.07 45034.72 241.58 o
-8 10 6 416.36 514.73 48.76 o
-5 10 6 8.92 57.25 10.76 o
-2 10 6 1931.51 1931.64 16.59 o
-10 11 6 41.61 71.07 8.75 o
-7 11 6 8202.66 8176.46 36.33 o
-4 11 6 25.76 29.46 3.34 o
-1 11 6 3313.36 3286.61 19.72 o
-9 12 6 2810.30 2783.56 16.85 o
-6 12 6 648.52 684.31 6.41 o
-3 12 6 130.80 165.83 11.66 o
-8 13 6 3754.52 3729.78 29.16 o
-5 13 6 81.94 125.67 8.84 o
-2 3 7 11337.30 11042.60 121.69 o
-1 4 7 54783.29 54653.47 843.47 o
-3 5 7 27839.32 27657.93 245.42 o
-5 6 7 4035.71 4111.11 51.26 o
-2 6 7 10763.66 10814.58 108.90 o
-4 7 7 2976.99 3020.78 31.03 o
-1 7 7 3809.29 3813.60 37.43 o
-6 8 7 1079.16 1079.09 6.70 o
-3 8 7 10047.28 9823.53 95.26 o
-8 9 7 1829.40 1833.86 19.35 o
-5 9 7 8646.80 8633.15 71.46 o
-2 9 7 1465.10 1495.78 17.12 o
-7 10 7 9955.30 9883.68 46.05 o
-4 10 7 9737.96 9628.88 80.31 o
-1 10 7 10162.96 9963.41 61.15 o
-9 11 7 40.31 78.74 11.47 o
-6 11 7 1399.43 1409.68 8.57 o
-3 11 7 4277.04 4265.27 50.25 o
-8 12 7 191.79 213.65 5.35 o
-5 12 7 533.87 538.88 7.12 o
-2 12 7 4423.79 4502.44 44.99 o
0 1 8 60765.86 62057.11 955.50 o
-2 2 8 20183.19 20064.56 429.48 o
-1 3 8 8815.28 9006.78 140.98 o
-3 4 8 2089.91 2067.24 17.66 o
0 4 8 14602.46 14796.30 369.42 o
-5 5 8 70921.05 72235.89 1804.63 o
-2 5 8 21342.54 21594.27 178.82 o
-4 6 8 6816.04 6851.37 73.48 o
-1 6 8 25376.96 24928.76 178.57 o
-6 7 8 15854.22 15733.60 209.86 o
-3 7 8 187.98 191.62 3.46 o
0 7 8 21713.37 21587.69 405.69 o
-8 8 8 4843.10 4796.91 65.90 o
-5 8 8 40229.77 41188.21 414.24 o
-2 8 8 3733.45 3675.25 34.37 o
-7 9 8 305.04 304.60 4.51 o
-4 9 8 1753.99 1766.79 18.16 o
-1 9 8 5387.63 5260.14 44.24 o
-9 10 8 5798.51 5796.53 44.67 o
-6 10 8 7013.50 6928.12 38.85 o
-3 10 8 11.72 51.13 11.14 o
0 10 8 14370.12 13372.38 73.73 o
-8 11 8 21958.09 22103.36 137.01 o
-5 11 8 9624.79 9735.81 52.77 o
-2 11 8 3123.06 3142.36 33.31 o
-7 12 8 4323.01 4315.06 23.77 o
-4 12 8 1679.29 1640.41 18.59 o
-1 2 9 10391.45 10530.86 121.44 o
-2 4 9 16301.50 16424.42 179.06 o
-4 5 9 228.54 211.78 3.38 o
-1 5 9 11395.65 11489.02 123.67 o
-3 6 9 467.59 476.08 5.87 o
-5 7 9 14144.80 14149.72 147.32 o
-2 7 9 6926.99 6662.86 63.72 o
-7 8 9 2123.47 2164.62 50.11 o
-4 8 9 331.54 482.21 56.21 o
-1 8 9 1257.09 1256.41 14.06 o
-6 9 9 646.96 633.28 6.30 o
-3 9 9 879.06 846.01 7.51 o
-8 10 9 109.06 138.17 11.10 o
-5 10 9 314.81 378.65 22.25 o
-2 10 9 1250.00 1291.12 20.49 o
-7 11 9 1552.08 1544.95 15.31 o
-4 11 9 17011.33 16947.80 121.32 o
-6 12 9 2298.81 2267.44 11.87 o
-1 1 10 48427.98 49689.90 681.14 o
0 2 10 414.25 431.85 15.35 o
-2 3 10 134.42 148.15 5.02 o
-4 4 10 11853.62 11906.97 189.90 o
-1 4 10 74.90 87.57 2.85 o
-3 5 10 2448.28 2409.58 24.47 o
0 5 10 1648.08 1715.60 24.93 o
-5 6 10 17663.18 17400.24 203.95 o
-2 6 10 9765.80 9574.50 83.44 o
-7 7 10 14349.25 14156.14 304.62 o
-4 7 10 1611.14 1633.60 8.64 o
-1 7 10 30874.96 31180.03 326.13 o
-6 8 10 422.89 412.71 6.04 o
-3 8 10 1449.15 1474.79 18.74 o
0 8 10 12181.31 12083.99 171.00 o
-8 9 10 442.20 446.55 13.95 o
-5 9 10 113.13 148.88 8.39 o
-2 9 10 1935.43 1870.25 16.64 o
-7 10 10 131.13 154.39 6.87 o
-4 10 10 6185.17 6150.87 37.42 o
-1 10 10 205.44 200.96 5.15 o
-6 11 10 598.92 598.20 8.83 o
-3 11 10 73.68 97.46 9.22 o
-1 3 11 20787.96 20992.86 193.71 o
-3 4 11 1590.37 1565.89 21.99 o
-2 5 11 10034.64 9877.85 101.81 o
-4 6 11 666.16 730.86 29.99 o
-1 6 11 1994.94 2050.45 23.88 o
-6 7 11 13919.50 13803.98 161.32 o
-3 7 11 10832.05 10705.91 56.41 o
-5 8 11 7281.43 7261.55 62.96 o
-2 8 11 0.59 34.43 12.53 o
-7 9 11 7403.93 7401.96 86.17 o
-4 9 11 19.16 28.55 4.58 o
-1 9 11 660.09 702.02 11.23 o
-6 10 11 12.24 27.85 4.18 o
-3 10 11 17.29 24.77 3.05 o
0 0 12 19642.23 19866.60 144.35 o
-1 2 12 761.34 788.86 15.09 o
-3 3 12 57731.84 60772.90 1175.59 o
0 3 12 12955.28 13451.12 180.02 o
-2 4 12 5067.21 5038.39 41.44 o
-4 5 12 4741.81 4579.70 44.03 o
-1 5 12 173.48 166.01 3.54 o
-6 6 12 2095.11 2107.63 32.32 o
-3 6 12 13192.57 13350.53 103.89 o
0 6 12 4823.40 4984.42 107.29 o
-5 7 12 103.29 240.23 46.49 o
-2 7 12 10376.88 10217.41 67.36 o
-7 8 12 3619.90 3574.66 47.08 o
-4 8 12 2146.08 2081.27 19.68 o
-1 8 12 508.47 520.48 8.20 o
-6 9 12 101.52 107.83 6.58 o
-3 9 12 17237.85 17171.13 105.60 o
-2 3 13 931.93 942.92 14.14 o
-1 4 13 6672.70 6663.03 54.99 o
-3 5 13 7275.91 7245.89 64.02 o
-5 6 13 155.88 171.20 9.13 o
-2 6 13 12068.18 11984.17 108.56 o
-4 7 13 253.96 256.47 5.92 o
-1 7 13 0.54 5.12 1.85 o
-6 8 13 1029.69 1022.09 11.76 o
-3 8 13 4639.85 4498.37 29.30 o
0 1 14 4957.55 4824.82 28.70 o
-2 2 14 97.58 145.88 12.63 o
-1 3 14 8559.87 8661.88 59.25 o
-3 4 14 11958.98 11887.81 119.01 o
0 4 14 4272.68 4324.35 42.39 o
-5 5 14 11258.33 11068.49 164.20 o
-2 5 14 1300.78 1306.83 9.95 o
-4 6 14 1641.32 1631.08 16.59 o
-1 6 14 2059.12 2080.56 20.89 o
-6 7 14 63.73 71.20 3.64 o
-3 7 14 4211.34 4225.45 30.97 o
-1 2 15 7121.60 7197.95 44.75 o
-2 4 15 1007.58 1019.88 19.29 o
-4 5 15 506.15 562.17 16.04 o
-1 5 15 6692.43 6843.46 41.15 o
-3 6 15 174.26 173.38 4.21 o
-1 1 16 657.65 670.48 9.27 o
0 2 16 10522.51 10409.46 84.86 o
-2 3 16 1919.81 1935.67 16.34 o