#------------------------------------------------------------------------------
#$Date: 2016-04-02 21:38:41 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180794 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012560.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_2012560_Fobs
loop_
_publ_author_name
'Weil, Matthias'
_publ_section_title
;
 Hg~3~AlF~6~O~2~H, a structure with a short interpolyhedral
 O···O distance
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i37
_journal_page_last               i39
_journal_volume                  58
_journal_year                    2002
_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                   7.2621
_cell_length_b                   7.2621
_cell_length_c                   10.4415
_exptl_crystal_F_000             972.00
_reflns_d_resolution_high        0.7116
_cod_data_source_file            br1353Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' Hg3AlF6O2H in R-3m '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            642.42
_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-y, -y, -z'
'-x, -x+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-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+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-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-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+y+2/3, y+1/3, z+1/3'
'x+2/3, x-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+y+1/3, y+2/3, z+2/3'
'x+1/3, x-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 23040.88 23330.91 190.60 o
0 3 0 28496.85 29272.61 1128.89 o
-2 4 0 307166.72 318930.94 5006.65 o
-1 5 0 10287.23 10336.00 91.81 o
-3 6 0 3625.21 3508.72 80.14 o
0 6 0 111429.18 112429.30 1333.70 o
-2 7 0 6201.83 6111.69 120.91 o
-4 8 0 81894.97 78929.38 1576.23 o
-1 8 0 4436.37 4444.94 153.68 o
-3 9 0 4333.99 4232.11 155.97 o
-5 10 0 3429.76 3226.70 197.64 o
-1 1 1 27339.53 28750.55 231.08 o
0 2 1 384509.88 416649.28 10898.82 o
-2 3 1 58479.89 61964.36 426.97 o
-4 4 1 187310.73 189324.44 2004.27 o
-1 4 1 20763.36 21557.50 118.58 o
-3 5 1 9514.80 9612.80 141.46 o
0 5 1 22650.70 23117.28 220.67 o
-5 6 1 12524.70 12685.69 168.05 o
-2 6 1 149785.03 148556.34 1740.62 o
-7 7 1 4852.77 4981.25 220.30 o
-4 7 1 9121.25 8901.49 163.18 o
-1 7 1 10895.79 11023.61 117.85 o
-6 8 1 61914.26 61265.41 401.19 o
-3 8 1 8697.46 8584.90 144.93 o
0 8 1 56615.50 57219.65 1248.49 o
-8 9 1 3703.03 3843.77 178.14 o
-5 9 1 5652.04 5484.39 199.58 o
-2 9 1 3202.97 3329.29 122.73 o
-4 10 1 39156.79 39938.61 1496.09 o
0 1 2 20815.78 21507.84 490.23 o
-2 2 2 287099.78 278044.34 9861.60 o
-1 3 2 14661.29 14876.69 137.34 o
-3 4 2 30441.01 30601.22 186.17 o
0 4 2 224991.69 235205.02 1732.42 o
-5 5 2 5764.86 5763.77 141.88 o
-2 5 2 11116.21 10953.54 112.52 o
-4 6 2 151316.00 152803.27 1118.71 o
-1 6 2 16499.68 16598.00 125.54 o
-6 7 2 7521.34 7437.62 118.14 o
-3 7 2 6127.10 5999.52 108.81 o
0 7 2 5882.68 5854.27 169.89 o
-8 8 2 53724.91 52485.04 615.07 o
-5 8 2 11138.03 10848.49 228.25 o
-2 8 2 76449.43 76466.25 597.04 o
-7 9 2 3145.68 3109.41 120.04 o
-4 9 2 3585.88 3480.43 126.62 o
-1 9 2 3189.31 3343.64 142.27 o
-6 10 2 37886.28 37980.77 850.73 o
0 0 3 412703.13 371279.69 24467.04 o
-1 2 3 20279.73 20816.51 223.03 o
-3 3 3 30536.50 29680.54 388.76 o
0 3 3 2724.22 2882.90 77.96 o
-2 4 3 248304.58 246444.17 1886.20 o
-4 5 3 9965.93 10144.17 139.64 o
-1 5 3 12414.90 12478.13 90.11 o
-6 6 3 129180.43 128198.65 1811.03 o
-3 6 3 12862.54 12645.80 160.28 o
0 6 3 97208.45 98834.28 1039.40 o
-5 7 3 5079.96 4982.18 119.20 o
-2 7 3 5434.10 5382.25 146.66 o
-7 8 3 6189.62 6553.15 135.78 o
-4 8 3 79147.98 78301.09 503.70 o
-1 8 3 4316.85 4396.90 124.97 o
-6 9 3 5345.27 5508.74 181.01 o
-3 9 3 1690.47 1786.23 97.36 o
-1 1 4 59651.56 59249.61 1690.60 o
0 2 4 331504.56 329356.34 8543.72 o
-2 3 4 27974.52 27216.89 317.75 o
-4 4 4 176445.00 172837.42 3235.94 o
-1 4 4 15314.52 15187.87 133.25 o
-3 5 4 21386.24 20739.54 250.11 o
0 5 4 14825.50 14928.04 129.89 o
-5 6 4 9016.50 8929.97 100.12 o
-2 6 4 104214.93 104727.55 1094.14 o
-7 7 4 3985.99 4019.46 126.81 o
-4 7 4 12035.64 11839.02 225.24 o
-1 7 4 6766.61 6676.59 134.20 o
-6 8 4 58719.13 58883.00 460.70 o
-3 8 4 5428.94 5322.21 126.00 o
0 8 4 40292.21 41799.68 930.96 o
-5 9 4 3306.16 3600.55 196.98 o
-2 9 4 3619.94 3452.40 310.90 o
0 1 5 32868.60 33046.74 722.35 o
-2 2 5 299782.81 272717.13 6697.26 o
-1 3 5 7262.87 7240.65 69.88 o
-3 4 5 11516.80 11316.64 177.61 o
0 4 5 187213.84 183546.28 2452.39 o
-5 5 5 3525.30 3538.09 113.18 o
-2 5 5 17892.55 17430.63 227.35 o
-4 6 5 107474.26 103833.30 1011.72 o
-1 6 5 6007.61 6066.03 97.49 o
-6 7 5 5231.47 5231.45 98.69 o
-3 7 5 5323.18 5302.01 124.09 o
0 7 5 4434.63 4443.33 179.71 o
-8 8 5 40650.68 39563.00 736.13 o
-5 8 5 4678.12 4646.92 133.60 o
-2 8 5 64920.82 65988.77 581.61 o
-7 9 5 1315.93 1266.78 113.08 o
-4 9 5 2919.39 2758.89 127.22 o
0 0 6 195800.13 180739.64 7429.95 o
-1 2 6 17349.25 17229.52 305.72 o
-3 3 6 3909.18 3871.39 124.44 o
0 3 6 16884.70 16248.00 270.87 o
-2 4 6 160822.66 156486.06 1553.49 o
-4 5 6 12555.08 12263.62 127.14 o
-1 5 6 8637.51 8487.58 120.19 o
-6 6 6 80041.38 77738.16 1108.59 o
-3 6 6 14968.13 14847.77 166.70 o
0 6 6 92715.55 93738.66 2051.13 o
-5 7 6 3250.53 3255.21 91.95 o
-2 7 6 6286.65 6310.73 160.68 o
-7 8 6 5626.26 5776.77 188.05 o
-4 8 6 61460.30 61704.29 614.82 o
-1 8 6 4938.62 4816.35 216.79 o
-6 9 6 3014.33 3081.05 137.15 o
-3 9 6 2675.77 3049.92 213.06 o
-1 1 7 19718.80 19685.54 542.92 o
0 2 7 158994.28 147491.63 3698.84 o
-2 3 7 10293.59 10493.95 170.83 o
-4 4 7 131152.25 125127.05 2225.04 o
-1 4 7 16893.25 16625.66 193.79 o
-3 5 7 9642.49 9598.74 221.62 o
0 5 7 6060.03 6078.79 161.36 o
-5 6 7 11377.30 11480.94 173.81 o
-2 6 7 85459.23 85725.52 1502.15 o
-7 7 7 3013.16 2962.73 147.10 o
-4 7 7 7283.26 7273.73 127.90 o
-1 7 7 4062.82 3957.45 184.89 o
-6 8 7 51300.59 51353.20 709.61 o
-3 8 7 6791.35 7088.33 245.91 o
0 1 8 10719.02 10450.24 257.01 o
-2 2 8 190191.64 191348.41 4727.33 o
-1 3 8 12191.51 12001.31 152.99 o
-3 4 8 6116.22 6004.32 165.89 o
0 4 8 108627.95 105399.63 1601.77 o
-5 5 8 5702.34 5812.59 195.89 o
-2 5 8 6961.45 7372.78 173.26 o
-4 6 8 82507.33 80953.04 1134.25 o
-1 6 8 3304.81 3356.32 110.79 o
-6 7 8 5492.56 5444.55 136.68 o
-3 7 8 2725.67 2941.10 107.21 o
0 7 8 3397.00 3467.66 284.71 o
-5 8 8 3163.17 3144.26 122.06 o
-2 8 8 40268.27 41134.98 544.09 o
0 0 9 167342.48 159501.75 6762.16 o
-1 2 9 13345.30 13212.47 278.30 o
-3 3 9 7408.90 7874.22 386.29 o
0 3 9 19923.29 19907.60 700.91 o
-2 4 9 99462.93 96786.83 1710.33 o
-4 5 9 9724.43 9729.85 167.17 o
-1 5 9 5656.84 5509.79 130.05 o
-6 6 9 45485.77 44808.21 1257.29 o
-3 6 9 4941.59 4976.84 137.41 o
0 6 9 52664.88 54676.30 1403.25 o
-5 7 9 2649.65 2700.03 159.37 o
-2 7 9 6578.03 6696.88 208.20 o
-4 8 9 37631.00 39958.95 1010.89 o
-1 1 10 5320.96 5499.20 128.49 o
0 2 10 101314.84 99063.88 1959.29 o
-2 3 10 10815.60 11401.18 255.19 o
-4 4 10 73220.09 75729.77 2283.39 o
-1 4 10 6952.23 6634.35 144.92 o
-3 5 10 2220.47 2172.37 112.81 o
0 5 10 6932.12 6640.24 223.19 o
-5 6 10 6219.74 6359.11 176.82 o
-2 6 10 61356.15 62134.75 1101.46 o
-4 7 10 4244.72 4338.75 157.80 o
0 1 11 5145.48 5074.69 135.54 o
-2 2 11 82192.23 80563.27 1008.77 o
-1 3 11 5237.13 5301.45 118.67 o
-3 4 11 6967.49 7087.30 288.21 o
0 4 11 65142.45 62272.16 2053.61 o
-5 5 11 2094.28 2051.04 202.14 o
-2 5 11 3932.35 3889.84 134.75 o
-4 6 11 52543.39 53917.84 794.80 o
-1 6 11 4176.29 4129.63 165.67 o
0 0 12 80038.09 78171.40 2077.49 o
-1 2 12 7559.35 7581.77 113.73 o
-3 3 12 7720.96 8123.19 358.36 o
0 3 12 5558.55 5292.07 205.88 o
-2 4 12 55789.29 56543.54 1070.99 o
-4 5 12 5514.90 5934.89 218.08 o
-1 5 12 3994.55 4039.02 159.87 o
-1 1 13 4592.68 4732.66 135.92 o
0 2 13 65602.59 67522.30 1140.31 o
-2 3 13 5511.23 5456.13 140.43 o
-4 4 13 43774.30 50724.22 1339.00 o
-1 4 13 2436.98 2452.27 125.96 o
0 1 14 5502.27 5423.46 157.88 o
-2 2 14 43642.01 43395.50 465.91 o
-1 3 14 2202.34 2057.57 184.76 o