#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217662.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_2217662_Fobs
loop_
_publ_author_name
'Matsuda, Tomoyuki'
'Tokoro, Hiroko'
'Shiro, Motoo'
'Hashimoto, Kazuhito'
'Ohkoshi, Shin-ichi'
_publ_section_title
;
 Poly[[hexa-\m-cyanido-manganese(II)iron(III)] pentahydrate]
;
_journal_coeditor_code           SQ2003
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i11
_journal_page_last               i12
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.3858
_cell_length_b                   10.3858
_cell_length_c                   10.3858
_exptl_crystal_F_000             560.00
_reflns_d_resolution_high        0.5020
_[local]_cod_data_source_file    sq2003Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  AC0964TokyoUniv.(Prof.Ohkoshi-Matsuda)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            230.38
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, z, x'
'z, x, y'
'x, y, -z'
'y, z, -x'
'z, x, -y'
'y, -z, -x'
'z, -x, -y'
'-z, x, -y'
'-x, y, -z'
'-y, z, -x'
'x, -y, -z'
'y, x, z'
'z, y, x'
'x, z, y'
'y, x, -z'
'z, y, -x'
'x, z, -y'
'-z, y, -x'
'-x, z, -y'
'x, -z, -y'
'y, -x, -z'
'z, -y, -x'
'-y, x, -z'
'x, y+1/2, z+1/2'
'y, z+1/2, x+1/2'
'z, x+1/2, y+1/2'
'x, y+1/2, -z+1/2'
'y, z+1/2, -x+1/2'
'z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'z, -x+1/2, -y+1/2'
'-z, x+1/2, -y+1/2'
'-x, y+1/2, -z+1/2'
'-y, z+1/2, -x+1/2'
'x, -y+1/2, -z+1/2'
'y, x+1/2, z+1/2'
'z, y+1/2, x+1/2'
'x, z+1/2, y+1/2'
'y, x+1/2, -z+1/2'
'z, y+1/2, -x+1/2'
'x, z+1/2, -y+1/2'
'-z, y+1/2, -x+1/2'
'-x, z+1/2, -y+1/2'
'x, -z+1/2, -y+1/2'
'y, -x+1/2, -z+1/2'
'z, -y+1/2, -x+1/2'
'-y, x+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'y+1/2, z, x+1/2'
'z+1/2, x, y+1/2'
'x+1/2, y, -z+1/2'
'y+1/2, z, -x+1/2'
'z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, x, -y+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/2, z, -x+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x, z+1/2'
'z+1/2, y, x+1/2'
'x+1/2, z, y+1/2'
'y+1/2, x, -z+1/2'
'z+1/2, y, -x+1/2'
'x+1/2, z, -y+1/2'
'-z+1/2, y, -x+1/2'
'-x+1/2, z, -y+1/2'
'x+1/2, -z, -y+1/2'
'y+1/2, -x, -z+1/2'
'z+1/2, -y, -x+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, y+1/2, z'
'y+1/2, z+1/2, x'
'z+1/2, x+1/2, y'
'x+1/2, y+1/2, -z'
'y+1/2, z+1/2, -x'
'z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, -y'
'-x+1/2, y+1/2, -z'
'-y+1/2, z+1/2, -x'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, z'
'z+1/2, y+1/2, x'
'x+1/2, z+1/2, y'
'y+1/2, x+1/2, -z'
'z+1/2, y+1/2, -x'
'x+1/2, z+1/2, -y'
'-z+1/2, y+1/2, -x'
'-x+1/2, z+1/2, -y'
'x+1/2, -z+1/2, -y'
'y+1/2, -x+1/2, -z'
'z+1/2, -y+1/2, -x'
'-y+1/2, x+1/2, -z'
'-x, -y, -z'
'-y, -z, -x'
'-z, -x, -y'
'-x, -y, z'
'-y, -z, x'
'-z, -x, y'
'-y, z, x'
'-z, x, y'
'z, -x, y'
'x, -y, z'
'y, -z, x'
'-x, y, z'
'-y, -x, -z'
'-z, -y, -x'
'-x, -z, -y'
'-y, -x, z'
'-z, -y, x'
'-x, -z, y'
'z, -y, x'
'x, -z, y'
'-x, z, y'
'-y, x, z'
'-z, y, x'
'y, -x, z'
'-x, -y+1/2, -z+1/2'
'-y, -z+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-x, -y+1/2, z+1/2'
'-y, -z+1/2, x+1/2'
'-z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-z, x+1/2, y+1/2'
'z, -x+1/2, y+1/2'
'x, -y+1/2, z+1/2'
'y, -z+1/2, x+1/2'
'-x, y+1/2, z+1/2'
'-y, -x+1/2, -z+1/2'
'-z, -y+1/2, -x+1/2'
'-x, -z+1/2, -y+1/2'
'-y, -x+1/2, z+1/2'
'-z, -y+1/2, x+1/2'
'-x, -z+1/2, y+1/2'
'z, -y+1/2, x+1/2'
'x, -z+1/2, y+1/2'
'-x, z+1/2, y+1/2'
'-y, x+1/2, z+1/2'
'-z, y+1/2, x+1/2'
'y, -x+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'-y+1/2, -z, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-x+1/2, -y, z+1/2'
'-y+1/2, -z, x+1/2'
'-z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, -x, y+1/2'
'x+1/2, -y, z+1/2'
'y+1/2, -z, x+1/2'
'-x+1/2, y, z+1/2'
'-y+1/2, -x, -z+1/2'
'-z+1/2, -y, -x+1/2'
'-x+1/2, -z, -y+1/2'
'-y+1/2, -x, z+1/2'
'-z+1/2, -y, x+1/2'
'-x+1/2, -z, y+1/2'
'z+1/2, -y, x+1/2'
'x+1/2, -z, y+1/2'
'-x+1/2, z, y+1/2'
'-y+1/2, x, z+1/2'
'-z+1/2, y, x+1/2'
'y+1/2, -x, z+1/2'
'-x+1/2, -y+1/2, -z'
'-y+1/2, -z+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-x+1/2, -y+1/2, z'
'-y+1/2, -z+1/2, x'
'-z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-z+1/2, x+1/2, y'
'z+1/2, -x+1/2, y'
'x+1/2, -y+1/2, z'
'y+1/2, -z+1/2, x'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, -z'
'-z+1/2, -y+1/2, -x'
'-x+1/2, -z+1/2, -y'
'-y+1/2, -x+1/2, z'
'-z+1/2, -y+1/2, x'
'-x+1/2, -z+1/2, y'
'z+1/2, -y+1/2, x'
'x+1/2, -z+1/2, y'
'-x+1/2, z+1/2, y'
'-y+1/2, x+1/2, z'
'-z+1/2, y+1/2, x'
'y+1/2, -x+1/2, z'
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
0 2 2 21164.37 19905.93 150.19 o
2 2 2 632.06 822.96 4.46 o
3 3 3 817.62 992.00 4.94 o
0 0 4 53073.34 56204.11 970.36 o
0 2 4 13885.05 15559.12 79.70 o
2 2 4 9574.82 8716.93 35.22 o
0 4 4 26895.99 26776.27 241.89 o
2 4 4 6234.11 6279.33 23.23 o
4 4 4 10250.52 9915.87 76.15 o
1 1 5 1138.08 1495.09 5.43 o
1 3 5 714.90 971.78 1.97 o
3 3 5 390.07 555.14 1.58 o
1 5 5 313.52 333.78 1.51 o
3 5 5 349.98 287.34 1.22 o
5 5 5 73.40 21.13 0.84 o
0 0 6 20789.54 21548.41 246.55 o
0 2 6 13796.65 13072.04 65.55 o
2 2 6 5318.73 5211.79 19.89 o
0 4 6 7673.34 8053.87 34.04 o
2 4 6 9056.27 8403.81 25.77 o
4 4 6 6101.69 5914.11 22.53 o
0 6 6 9551.11 9471.57 60.48 o
2 6 6 4443.29 4197.05 14.84 o
4 6 6 4836.89 4644.24 17.17 o
6 6 6 3869.70 3827.19 26.86 o
1 5 7 21.04 75.57 0.49 o
3 5 7 69.59 93.20 0.54 o
5 5 7 22.81 34.60 0.69 o
1 7 7 26.46 69.49 0.89 o
3 7 7 181.99 197.31 1.35 o
5 7 7 51.03 47.21 0.96 o
7 7 7 28.95 11.26 1.85 o
0 0 8 5571.75 5220.03 38.77 o
0 2 8 2767.94 3030.66 11.87 o
2 2 8 3075.84 2933.40 9.39 o
0 4 8 3775.27 3509.47 12.44 o
2 4 8 2276.67 2223.62 5.18 o
4 4 8 3037.63 2784.55 9.74 o
0 6 8 2738.23 2790.31 10.22 o
2 6 8 2855.62 2745.57 7.23 o
4 6 8 2127.86 1994.35 5.38 o
6 6 8 2059.63 2073.91 8.96 o
0 8 8 2085.68 2108.50 12.50 o
2 8 8 1401.51 1294.31 6.27 o
4 8 8 1463.48 1420.04 6.32 o
6 8 8 1233.87 1142.10 6.16 o
8 8 8 844.34 850.99 10.90 o
1 1 9 427.92 452.09 1.59 o
1 3 9 306.44 373.55 1.11 o
3 3 9 579.45 708.28 2.55 o
1 5 9 124.24 133.09 0.77 o
3 5 9 103.03 98.90 0.77 o
5 5 9 52.07 41.71 0.89 o
1 7 9 122.43 185.94 1.13 o
3 7 9 69.94 143.77 1.06 o
5 7 9 57.56 75.27 0.93 o
7 7 9 50.34 65.94 1.59 o
1 9 9 30.83 43.10 1.59 o
3 9 9 65.17 63.36 1.63 o
5 9 9 28.90 15.80 1.36 o
7 9 9 17.57 16.68 1.63 o
9 9 9 35.67 11.54 3.35 o
0 0 10 4390.17 3988.98 29.72 o
0 2 10 5286.37 4867.07 19.95 o
2 2 10 3741.36 3707.02 14.59 o
0 4 10 3690.25 3388.89 13.41 o
2 4 10 3196.41 3010.25 8.66 o
4 4 10 2164.19 1977.16 8.13 o
0 6 10 2478.10 2412.23 10.29 o
2 6 10 2215.08 2176.59 6.77 o
4 6 10 2125.38 2136.90 7.42 o
6 6 10 1333.50 1317.59 8.89 o
0 8 10 1418.31 1356.03 6.70 o
2 8 10 1328.91 1366.66 4.98 o
4 8 10 1158.60 1121.13 4.38 o
6 8 10 966.40 1039.06 4.98 o
8 8 10 629.44 583.88 5.96 o
0 10 10 1110.82 1092.49 12.79 o
2 10 10 791.54 773.01 6.26 o
4 10 10 782.82 775.73 5.83 o
6 10 10 747.30 673.73 6.69 o
8 10 10 536.03 544.77 6.39 o
10 10 10 417.02 376.17 10.58 o
1 1 11 1.87 7.67 0.66 o
1 3 11 11.89 32.22 0.60 o
3 3 11 42.32 75.04 1.21 o
1 5 11 0.64 43.23 0.79 o
3 5 11 12.65 27.01 0.73 o
5 5 11 4.87 18.98 1.16 o
1 7 11 30.65 19.65 0.90 o
3 7 11 16.93 15.78 0.85 o
5 7 11 15.75 6.31 0.92 o
7 7 11 16.35 6.33 1.60 o
1 9 11 14.23 12.52 0.99 o
3 9 11 10.91 7.75 0.98 o
5 9 11 19.24 6.83 1.21 o
7 9 11 9.93 5.72 1.57 o
9 9 11 14.73 8.33 2.65 o
1 11 11 8.79 3.96 1.81 o
3 11 11 11.59 8.61 1.80 o
5 11 11 12.83 5.23 2.08 o
7 11 11 3.23 3.95 2.38 o
9 11 11 8.88 8.49 2.65 o
11 11 11 3.47 9.24 4.65 o
0 0 12 1390.93 1297.00 12.42 o
0 2 12 1101.64 1182.69 6.04 o
2 2 12 1309.15 1439.88 6.41 o
0 4 12 1185.05 1158.61 5.54 o
2 4 12 1105.06 1124.42 3.80 o
4 4 12 1124.49 1135.11 6.43 o
0 6 12 1237.60 1225.08 6.49 o
2 6 12 1052.22 1115.66 4.36 o
4 6 12 932.77 916.03 3.97 o
6 6 12 923.61 950.17 8.03 o
0 8 12 920.65 999.00 7.24 o
2 8 12 795.11 829.85 4.80 o
4 8 12 777.90 819.73 4.87 o
6 8 12 583.67 585.69 4.34 o
8 8 12 421.78 487.15 6.35 o
0 10 12 650.14 612.03 5.65 o
2 10 12 593.25 630.95 4.50 o
4 10 12 567.45 535.69 4.33 o
6 10 12 446.12 464.53 4.31 o
8 10 12 331.23 350.23 4.22 o
10 10 12 275.57 257.04 5.65 o
0 12 12 530.92 585.69 9.61 o
2 12 12 409.47 439.49 6.24 o
4 12 12 374.83 400.41 6.11 o
6 12 12 301.74 317.44 9.29 o
8 12 12 196.85 228.35 4.70 o
10 12 12 151.96 163.09 4.78 o
1 1 13 17.88 14.75 1.15 o
1 3 13 54.87 57.95 1.03 o
3 3 13 31.98 34.77 1.27 o
1 5 13 20.71 8.45 0.95 o
3 5 13 28.92 15.22 0.98 o
5 5 13 23.71 8.21 1.55 o
1 7 13 31.68 25.74 1.19 o
3 7 13 42.51 37.34 1.50 o
5 7 13 23.63 13.13 1.32 o
7 7 13 7.24 6.60 2.18 o
1 9 13 24.76 9.27 1.37 o
3 9 13 11.04 3.53 1.30 o
5 9 13 20.59 7.55 1.53 o
7 9 13 11.56 10.29 1.73 o
9 9 13 9.54 9.86 2.65 o
1 11 13 15.40 9.90 1.55 o
3 11 13 8.21 10.54 1.71 o
5 11 13 11.51 6.95 1.72 o
7 11 13 4.26 7.45 1.90 o
9 11 13 4.95 3.32 2.05 o
11 11 13 1.77 3.41 3.06 o
1 13 13 8.65 11.22 2.55 o
3 13 13 9.24 4.90 2.75 o
5 13 13 6.72 8.28 2.57 o
7 13 13 1.72 10.39 3.00 o
9 13 13 3.79 5.39 3.24 o
0 0 14 1096.80 988.68 12.91 o
0 2 14 1048.53 1036.58 6.59 o
2 2 14 937.40 984.19 6.00 o
0 4 14 781.11 720.63 6.02 o
2 4 14 787.73 812.46 4.36 o
4 4 14 679.98 633.87 6.09 o
0 6 14 692.47 652.01 5.54 o
2 6 14 585.32 572.11 3.75 o
4 6 14 533.38 522.50 4.19 o
6 6 14 447.42 420.47 5.50 o
0 8 14 494.25 479.42 5.22 o
2 8 14 408.89 457.19 3.90 o
4 8 14 382.08 373.33 3.83 o
6 8 14 344.14 361.00 3.90 o
8 8 14 254.36 279.95 5.09 o
0 10 14 322.88 291.65 4.89 o
2 10 14 295.45 289.70 3.32 o
4 10 14 315.66 300.35 3.72 o
6 10 14 261.16 222.59 3.45 o
8 10 14 215.54 203.81 3.58 o
10 10 14 192.13 158.60 5.00 o
0 12 14 247.73 218.48 4.60 o
2 12 14 224.96 231.01 3.71 o
4 12 14 216.41 201.66 3.35 o
6 12 14 178.83 172.70 3.50 o
8 12 14 142.50 150.06 3.52 o
0 14 14 153.12 154.56 7.65 o
2 14 14 136.79 149.37 4.89 o
4 14 14 135.55 131.97 4.98 o
6 14 14 129.95 117.11 4.45 o
1 1 15 68.05 54.96 2.30 o
1 3 15 52.23 34.95 1.42 o
3 3 15 48.75 20.73 2.17 o
1 5 15 24.79 12.20 1.40 o
3 5 15 16.02 8.17 1.46 o
5 5 15 15.08 9.50 2.28 o
1 7 15 14.46 9.16 1.41 o
3 7 15 9.24 7.48 1.68 o
5 7 15 10.52 11.31 1.78 o
7 7 15 4.11 4.59 2.71 o
1 9 15 4.42 9.41 1.68 o
3 9 15 6.23 3.57 1.56 o
5 9 15 7.60 9.14 1.89 o
7 9 15 4.67 3.18 1.87 o
9 9 15 9.62 7.36 3.01 o
1 11 15 4.11 10.15 2.12 o
3 11 15 2.43 5.94 1.78 o
5 11 15 5.34 5.51 2.03 o
7 11 15 3.78 13.52 2.17 o
9 11 15 4.68 1.59 2.02 o
1 13 15 3.20 11.62 2.13 o
3 13 15 2.52 9.34 2.15 o
5 13 15 3.74 6.85 2.21 o
0 0 16 554.60 560.99 13.17 o
0 2 16 575.32 614.90 6.53 o
2 2 16 544.29 633.58 6.73 o
0 4 16 542.91 547.79 6.80 o
2 4 16 476.34 518.44 4.56 o
4 4 16 444.33 464.47 7.08 o
0 6 16 431.14 421.71 5.73 o
2 6 16 424.09 467.85 4.36 o
4 6 16 398.52 407.20 4.68 o
6 6 16 310.06 300.74 5.86 o
0 8 16 356.28 367.99 6.39 o
2 8 16 315.68 344.58 4.21 o
4 8 16 296.38 309.88 3.87 o
6 8 16 240.16 245.13 3.76 o
8 8 16 181.01 203.47 5.48 o
0 10 16 268.04 231.54 5.41 o
2 10 16 230.55 241.79 3.68 o
4 10 16 215.96 193.80 3.58 o
6 10 16 190.49 178.62 3.46 o
8 10 16 140.03 137.60 3.79 o
0 12 16 171.66 155.89 4.51 o
2 12 16 164.16 170.16 3.85 o
4 12 16 148.94 142.47 3.60 o
1 1 17 4.92 12.21 2.57 o
1 3 17 1.40 16.47 1.91 o
3 3 17 0.05 7.03 2.35 o
1 5 17 0.37 6.28 1.79 o
3 5 17 1.49 6.85 2.02 o
5 5 17 4.05 9.01 2.96 o
1 7 17 5.40 4.25 1.69 o
3 7 17 2.93 6.64 1.92 o
5 7 17 4.81 5.30 2.03 o
7 7 17 3.29 8.31 3.06 o
1 9 17 6.71 9.31 1.96 o
3 9 17 5.77 7.43 2.10 o
5 9 17 5.88 5.37 2.11 o
7 9 17 2.41 4.08 2.13 o
1 11 17 5.38 11.19 2.17 o
3 11 17 5.11 15.01 2.36 o
0 0 18 243.76 242.89 10.78 o
0 2 18 234.02 248.15 4.88 o
2 2 18 227.17 262.80 5.03 o
0 4 18 227.06 238.97 5.27 o
2 4 18 215.88 241.45 3.70 o
4 4 18 202.21 221.82 5.23 o
0 6 18 209.52 202.44 5.37 o
2 6 18 187.08 198.00 3.61 o
4 6 18 178.82 185.55 3.69 o
6 6 18 155.13 149.44 4.92 o
0 8 18 162.58 173.53 5.13 o
2 8 18 155.39 188.15 3.88 o
4 8 18 145.73 166.79 3.59 o
6 8 18 117.54 133.56 3.57 o
0 10 18 128.32 126.50 5.08 o
2 10 18 121.18 130.07 3.46 o
1 1 19 42.62 50.27 3.44 o
1 3 19 30.92 33.35 2.30 o
3 3 19 18.39 17.56 3.13 o
1 5 19 14.43 23.00 2.28 o
3 5 19 10.79 15.91 2.27 o
5 5 19 6.79 7.78 3.01 o
1 7 19 4.72 12.10 2.20 o
3 7 19 4.09 6.31 2.23 o
0 0 20 208.02 205.18 11.13 o
0 2 20 186.41 194.41 5.77 o
2 2 20 171.41 178.94 5.48 o
0 4 20 152.73 165.67 5.74 o
2 4 20 143.85 164.57 3.88 o