#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/33/2223379.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_2223379_Fobs
loop_
_publ_author_name
'Lu, Jing'
_publ_section_title
;
 Tris(ethylenediamine)manganese(II) sulfate
;
_journal_coeditor_code           HB5060
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1187
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   8.9460
_cell_length_b                   8.9460
_cell_length_c                   9.6230
_exptl_crystal_F_000             350.00
_reflns_d_resolution_high        0.8412
_[local]_cod_data_source_file    hb5060Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 1 in P-31c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            129.20
_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, -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'
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 1 0 3579.36 3773.41 53.72 o
-1 2 0 4618.98 4809.98 37.74 o
0 2 0 4807.76 4558.09 31.87 o
-1 3 0 265.70 264.07 1.60 o
0 3 0 583.46 610.02 4.87 o
-2 4 0 2564.88 2492.77 16.10 o
-1 4 0 410.08 375.13 2.38 o
0 4 0 971.94 816.25 6.49 o
-2 5 0 2.87 7.16 0.48 o
-1 5 0 2344.59 2260.38 15.72 o
0 5 0 1314.42 1267.84 9.80 o
-3 6 0 599.93 631.81 7.51 o
-2 6 0 361.29 420.71 2.72 o
-1 6 0 836.33 799.75 5.10 o
0 6 0 2967.25 2820.67 23.19 o
-3 7 0 416.47 451.49 3.38 o
-2 7 0 708.28 755.94 8.62 o
-1 7 0 131.92 92.47 1.59 o
0 7 0 0.42 5.21 4.10 o
-4 8 0 956.17 966.25 11.12 o
-3 8 0 57.81 49.95 1.34 o
-2 8 0 364.64 277.90 3.04 o
-1 8 0 483.59 430.90 4.40 o
0 8 0 189.35 230.32 5.56 o
-4 9 0 83.99 72.86 2.05 o
-3 9 0 425.02 457.39 6.33 o
-2 9 0 125.18 152.55 2.51 o
-1 9 0 85.86 105.53 2.54 o
0 9 0 212.68 251.24 4.92 o
-5 10 0 699.03 663.37 11.15 o
-4 10 0 121.81 118.01 2.87 o
-3 10 0 124.23 123.67 2.63 o
-2 10 0 280.92 283.99 4.18 o
0 1 1 622.16 659.48 3.84 o
0 2 1 2192.95 1404.89 7.55 o
1 2 1 1977.64 2118.99 17.48 o
-1 3 1 68.40 12.30 0.34 o
0 3 1 144.96 145.11 1.32 o
1 3 1 925.62 1129.37 5.47 o
2 3 1 305.69 328.83 2.40 o
-1 4 1 146.88 202.79 1.44 o
0 4 1 190.29 249.73 2.16 o
1 4 1 100.02 92.12 0.90 o
2 4 1 44.70 29.52 0.79 o
3 4 1 6.83 7.90 0.64 o
-2 5 1 153.95 151.26 1.24 o
-1 5 1 0.01 0.98 0.29 o
0 5 1 1284.16 1316.01 7.18 o
1 5 1 281.87 341.44 2.69 o
2 5 1 55.97 49.27 1.07 o
3 5 1 10.07 15.42 1.16 o
4 5 1 39.80 36.42 1.40 o
-2 6 1 192.54 229.40 1.93 o
-1 6 1 268.30 328.33 3.31 o
0 6 1 10.98 0.91 0.43 o
1 6 1 36.22 29.35 0.98 o
2 6 1 10.51 7.50 0.81 o
3 6 1 1.39 -0.22 0.63 o
4 6 1 40.18 68.21 1.97 o
-3 7 1 203.00 210.01 2.04 o
-2 7 1 135.69 146.64 2.71 o
-1 7 1 1.44 4.77 0.57 o
0 7 1 39.93 28.16 1.00 o
1 7 1 45.45 44.19 1.26 o
2 7 1 164.41 163.61 2.64 o
3 7 1 13.98 15.79 1.47 o
-3 8 1 31.63 38.76 1.10 o
-2 8 1 15.31 13.67 0.93 o
-1 8 1 16.43 26.86 1.11 o
0 8 1 5.02 0.89 0.71 o
1 8 1 101.92 76.51 1.84 o
2 8 1 3.77 -0.54 0.74 o
-4 9 1 52.66 37.98 1.61 o
-3 9 1 23.80 32.61 1.46 o
-2 9 1 24.61 23.00 1.22 o
-1 9 1 12.17 18.08 1.30 o
0 9 1 12.57 17.88 2.16 o
-4 10 1 12.07 26.64 1.71 o
-3 10 1 13.93 19.04 1.39 o
-2 10 1 2.40 5.13 1.23 o
0 0 2 16692.58 18928.02 295.19 o
0 1 2 1044.14 999.83 5.41 o
1 1 2 8430.02 8029.40 96.49 o
-1 2 2 1050.57 1160.64 8.42 o
0 2 2 2033.48 1838.23 16.70 o
1 2 2 1978.42 1817.42 14.80 o
2 2 2 8338.81 8042.73 124.84 o
-1 3 2 143.61 173.09 1.33 o
0 3 2 1839.83 1807.45 18.37 o
1 3 2 931.44 783.16 6.54 o
2 3 2 55.39 59.44 0.72 o
3 3 2 655.37 609.52 10.70 o
-2 4 2 706.52 708.61 5.67 o
-1 4 2 114.07 130.37 1.08 o
0 4 2 613.56 580.28 4.37 o
1 4 2 1170.72 1185.52 6.92 o
2 4 2 568.64 574.86 4.21 o
3 4 2 142.80 159.26 2.10 o
4 4 2 682.14 772.33 14.10 o
-2 5 2 266.15 247.56 1.78 o
-1 5 2 1391.39 1461.43 16.18 o
0 5 2 478.30 500.91 5.23 o
1 5 2 213.55 215.50 2.95 o
2 5 2 694.50 748.65 6.14 o
3 5 2 130.69 158.56 2.20 o
4 5 2 105.08 96.38 1.81 o
5 5 2 391.42 348.96 7.47 o
-3 6 2 1853.01 1977.93 31.61 o
-2 6 2 300.33 319.51 3.38 o
-1 6 2 478.51 478.57 4.61 o
0 6 2 1419.26 1357.27 8.40 o
1 6 2 235.09 227.81 2.43 o
2 6 2 374.25 335.05 3.82 o
3 6 2 495.82 597.05 9.51 o
4 6 2 31.84 40.97 1.63 o
-3 7 2 543.96 613.19 5.34 o
-2 7 2 864.38 912.64 8.30 o
-1 7 2 69.80 48.05 1.15 o
0 7 2 77.60 78.02 1.53 o
1 7 2 911.96 936.27 7.90 o
2 7 2 146.17 172.55 2.75 o
3 7 2 160.64 137.93 2.55 o
-4 8 2 1017.90 986.87 21.31 o
-3 8 2 170.22 157.20 3.16 o
-2 8 2 125.63 100.43 1.74 o
-1 8 2 280.89 287.50 5.10 o
0 8 2 110.97 113.91 2.16 o
1 8 2 56.37 88.98 2.00 o
-4 9 2 27.62 23.53 2.00 o
-3 9 2 305.45 290.68 3.62 o
-2 9 2 105.45 103.84 2.32 o
-1 9 2 140.09 152.76 2.61 o
0 9 2 197.31 230.34 4.43 o
-5 10 2 299.33 326.51 7.12 o
-4 10 2 141.71 130.76 4.02 o
-3 10 2 36.12 37.52 1.97 o
0 1 3 10.09 2.18 0.20 o
0 2 3 584.50 743.29 7.77 o
1 2 3 2053.49 2177.49 17.05 o
-1 3 3 41.83 81.38 0.81 o
0 3 3 36.22 55.06 0.73 o
1 3 3 506.91 621.44 7.29 o
2 3 3 287.88 268.57 2.22 o
-1 4 3 143.39 171.85 1.55 o
0 4 3 0.96 5.66 0.44 o
1 4 3 8.73 5.59 0.43 o
2 4 3 4.75 4.64 0.56 o
3 4 3 87.07 65.70 1.57 o
-2 5 3 169.34 154.93 1.61 o
-1 5 3 14.55 5.16 0.57 o
0 5 3 0.74 2.95 0.41 o
1 5 3 7.47 10.09 0.64 o
2 5 3 11.39 10.32 1.05 o
3 5 3 28.16 26.83 1.10 o
4 5 3 25.94 27.70 1.24 o
-2 6 3 244.48 257.89 3.26 o
-1 6 3 20.92 17.53 0.79 o
0 6 3 2.23 -0.17 0.41 o
1 6 3 120.43 96.65 1.72 o
2 6 3 137.70 136.75 2.11 o
3 6 3 1.60 1.02 0.75 o
4 6 3 22.96 16.79 1.25 o
-3 7 3 354.67 340.59 2.87 o
-2 7 3 0.02 0.58 0.45 o
-1 7 3 23.38 16.88 0.89 o
0 7 3 38.70 42.40 1.20 o
1 7 3 0.25 0.16 0.68 o
2 7 3 134.63 128.27 2.42 o
3 7 3 34.07 19.46 1.32 o
-3 8 3 92.05 64.92 1.41 o
-2 8 3 36.31 47.18 1.25 o
-1 8 3 9.96 9.01 0.84 o
0 8 3 68.11 93.00 1.99 o
1 8 3 95.18 53.13 1.63 o
-4 9 3 34.87 22.01 1.34 o
-3 9 3 31.84 40.10 2.31 o
-2 9 3 12.69 13.48 1.20 o
-1 9 3 4.44 6.27 1.19 o
-4 10 3 4.63 1.79 1.00 o
-3 10 3 39.43 30.23 2.99 o
0 0 4 1199.85 858.82 14.98 o
0 1 4 248.32 246.05 2.52 o
1 1 4 2768.56 2806.59 38.19 o
-1 2 4 2436.31 2375.53 17.70 o
0 2 4 284.89 264.47 1.95 o
1 2 4 766.35 746.98 7.39 o
2 2 4 2222.67 2104.66 22.78 o
-1 3 4 962.49 933.58 9.96 o
0 3 4 2947.02 2820.34 29.35 o
1 3 4 441.09 394.37 6.13 o
2 3 4 503.66 493.68 9.42 o
3 3 4 1700.71 1715.70 21.40 o
-2 4 4 2540.31 2372.39 28.52 o
-1 4 4 491.94 504.87 5.07 o
0 4 4 226.25 218.39 2.37 o
1 4 4 658.78 681.52 10.12 o
2 4 4 369.88 305.59 3.09 o
3 4 4 137.39 155.90 2.17 o
4 4 4 581.56 605.31 9.81 o
-2 5 4 665.07 599.18 4.41 o
-1 5 4 955.30 1008.87 12.71 o
0 5 4 78.09 88.84 1.88 o
1 5 4 78.52 122.24 3.16 o
2 5 4 798.39 882.39 11.18 o
3 5 4 262.34 267.96 3.90 o
4 5 4 81.56 78.57 1.78 o
-3 6 4 1429.70 1595.85 19.09 o
-2 6 4 308.65 294.32 4.29 o
-1 6 4 70.68 60.70 1.08 o
0 6 4 364.37 366.00 5.73 o
1 6 4 168.97 207.70 3.49 o
2 6 4 82.13 114.33 2.24 o
3 6 4 310.59 323.33 3.70 o
-3 7 4 161.43 178.26 3.42 o
-2 7 4 825.38 815.45 18.88 o
-1 7 4 172.37 170.15 3.33 o
0 7 4 339.55 345.13 8.35 o
1 7 4 555.06 643.85 10.08 o
2 7 4 70.59 70.58 1.86 o
-4 8 4 440.58 438.30 9.15 o
-3 8 4 187.43 228.76 2.98 o
-2 8 4 76.58 75.34 1.73 o
-1 8 4 447.70 508.83 12.28 o
0 8 4 52.42 32.78 1.32 o
1 8 4 52.87 55.32 1.69 o
-4 9 4 53.49 56.85 1.56 o
-3 9 4 344.75 353.61 9.68 o
-2 9 4 98.00 78.02 2.26 o
-1 9 4 102.30 108.41 2.87 o
0 1 5 117.72 115.30 1.63 o
0 2 5 1447.98 1460.83 16.13 o
1 2 5 18.27 34.75 0.70 o
-1 3 5 341.76 402.48 5.20 o
0 3 5 19.52 13.04 0.56 o
1 3 5 16.56 13.99 0.55 o
2 3 5 103.79 99.37 1.87 o
-1 4 5 99.88 125.59 2.02 o
0 4 5 49.20 64.68 1.17 o
1 4 5 28.90 37.35 1.74 o
2 4 5 266.80 289.96 5.32 o
3 4 5 140.44 141.18 7.15 o
-2 5 5 31.89 54.07 1.35 o
-1 5 5 0.19 0.61 0.36 o
0 5 5 53.00 40.20 0.96 o
1 5 5 2.66 2.06 0.58 o
2 5 5 34.42 26.07 1.10 o
3 5 5 39.86 32.02 1.17 o
4 5 5 32.26 19.10 1.58 o
-2 6 5 29.96 38.79 0.98 o
-1 6 5 16.07 6.40 0.61 o
0 6 5 7.08 0.81 0.53 o
1 6 5 66.00 79.01 1.96 o
2 6 5 57.63 73.39 1.66 o
3 6 5 0.56 -0.64 0.64 o
-3 7 5 22.04 21.86 1.13 o
-2 7 5 48.62 52.61 1.20 o
-1 7 5 105.61 85.13 1.82 o
0 7 5 38.30 52.01 1.64 o
1 7 5 21.74 15.10 1.04 o
2 7 5 2.50 -0.19 0.71 o
-3 8 5 107.68 67.05 1.41 o
-2 8 5 179.75 196.59 4.88 o
-1 8 5 11.25 18.77 1.74 o
0 8 5 119.44 100.66 3.71 o
-4 9 5 33.23 22.74 2.15 o
-3 9 5 3.35 7.57 1.03 o
-2 9 5 30.23 35.08 1.77 o
0 0 6 4.84 13.61 1.69 o
0 1 6 360.11 386.08 4.00 o
1 1 6 756.69 922.93 21.11 o
-1 2 6 2496.46 2586.40 61.01 o
0 2 6 77.14 100.69 1.60 o
1 2 6 129.92 120.33 1.49 o
2 2 6 109.92 128.44 3.23 o
-1 3 6 743.21 663.64 7.48 o
0 3 6 1968.34 1819.84 27.92 o
1 3 6 175.46 211.82 3.62 o
2 3 6 594.31 594.33 11.55 o
3 3 6 1139.85 1277.97 38.36 o
-2 4 6 1959.28 1751.12 43.34 o
-1 4 6 621.78 634.41 12.51 o
0 4 6 201.79 157.63 4.53 o
1 4 6 992.56 1001.98 16.62 o
2 4 6 87.46 74.47 2.67 o
3 4 6 136.96 127.46 2.86 o
4 4 6 374.81 300.67 5.88 o
-2 5 6 521.97 456.48 8.55 o
-1 5 6 1157.65 1097.89 16.22 o
0 5 6 102.85 96.00 2.03 o
1 5 6 157.23 190.57 4.09 o
2 5 6 605.86 609.34 10.49 o
3 5 6 150.70 104.16 2.52 o
4 5 6 96.50 102.56 2.77 o
-3 6 6 508.92 532.33 19.34 o
-2 6 6 154.92 130.70 2.79 o
-1 6 6 62.75 59.01 1.34 o
0 6 6 266.31 294.80 7.19 o
1 6 6 106.71 124.31 3.95 o
2 6 6 8.04 21.37 1.20 o
-3 7 6 26.24 22.47 1.07 o
-2 7 6 529.55 545.51 25.08 o
-1 7 6 226.19 250.23 4.93 o
0 7 6 213.91 218.09 7.93 o
1 7 6 164.31 163.55 4.27 o
-4 8 6 167.39 154.02 3.11 o
-3 8 6 72.25 86.49 1.92 o
-2 8 6 68.69 92.15 2.35 o
-1 8 6 391.08 441.56 8.55 o
-4 9 6 148.81 179.84 3.52 o
0 1 7 309.13 262.41 2.81 o
0 2 7 311.77 281.66 5.35 o
1 2 7 47.88 44.34 1.04 o
-1 3 7 55.80 70.41 2.22 o
0 3 7 46.74 51.96 1.20 o
1 3 7 5.02 1.91 0.58 o
2 3 7 19.09 38.54 1.42 o
-1 4 7 23.48 29.05 0.90 o
0 4 7 293.56 274.55 6.67 o
1 4 7 19.07 23.99 1.47 o
2 4 7 290.02 298.08 8.10 o
3 4 7 14.05 17.94 1.46 o
-2 5 7 11.27 20.41 0.93 o
-1 5 7 0.18 0.61 0.49 o
0 5 7 37.89 39.18 1.15 o
1 5 7 71.47 59.64 1.46 o
2 5 7 2.01 3.96 0.80 o
3 5 7 39.69 26.75 1.57 o
-2 6 7 29.80 36.17 1.12 o
-1 6 7 65.40 53.05 1.49 o
0 6 7 0.05 -0.25 0.60 o
1 6 7 25.69 26.32 1.34 o
2 6 7 14.03 5.26 0.87 o
-3 7 7 6.56 9.80 0.85 o
-2 7 7 15.61 13.04 1.15 o
-1 7 7 63.28 75.57 2.40 o
0 7 7 35.93 32.52 1.65 o
-3 8 7 44.55 36.61 1.38 o
-2 8 7 63.45 58.18 3.59 o
0 0 8 1357.49 1568.49 27.75 o
0 1 8 380.14 412.54 5.36 o
1 1 8 727.09 774.20 13.04 o
-1 2 8 1037.21 1125.00 25.65 o
0 2 8 112.37 130.78 1.81 o
1 2 8 98.44 83.73 3.14 o
2 2 8 155.11 209.55 6.16 o
-1 3 8 136.32 116.99 3.05 o
0 3 8 755.06 752.14 14.87 o
1 3 8 144.92 180.40 5.08 o
2 3 8 213.36 224.14 4.98 o
3 3 8 254.63 287.96 13.56 o
-2 4 8 413.08 384.49 15.92 o
-1 4 8 244.12 234.24 7.50 o
0 4 8 154.20 154.09 2.92 o
1 4 8 810.86 860.47 21.92 o
2 4 8 21.45 39.46 1.64 o
3 4 8 78.42 51.36 2.35 o
-2 5 8 219.23 211.59 3.50 o
-1 5 8 800.61 795.56 20.21 o
0 5 8 138.93 135.45 2.78 o
1 5 8 155.02 123.99 3.20 o
2 5 8 331.39 281.17 6.51 o
-3 6 8 359.86 293.73 13.03 o
-2 6 8 60.86 48.79 1.45 o
-1 6 8 126.08 145.36 3.78 o
0 6 8 304.40 358.24 10.45 o
1 6 8 85.01 83.47 2.07 o
-3 7 8 40.30 31.73 1.33 o
-2 7 8 270.25 317.61 11.04 o
-1 7 8 101.57 114.12 4.54 o
0 1 9 142.82 124.20 2.02 o
0 2 9 33.12 23.28 1.48 o
1 2 9 37.98 29.16 1.11 o
-1 3 9 0.64 0.87 0.61 o
0 3 9 11.20 10.01 1.26 o
1 3 9 46.88 61.50 2.34 o
2 3 9 24.73 33.16 1.31 o
-1 4 9 4.68 6.50 0.98 o
0 4 9 148.27 130.17 4.72 o
1 4 9 1.63 1.48 0.71 o
2 4 9 40.00 18.54 1.66 o
-2 5 9 27.69 25.69 1.44 o
-1 5 9 1.45 6.94 1.10 o
0 5 9 101.64 98.44 3.74 o
1 5 9 89.43 73.64 3.40 o
-2 6 9 97.36 81.18 2.14 o
-1 6 9 52.40 51.69 2.03 o
0 1 10 130.71 132.58 4.39 o
1 1 10 623.01 593.39 27.13 o
-1 2 10 306.56 288.49 8.81 o
0 2 10 124.49 128.36 4.02 o
1 2 10 155.59 166.09 4.18 o
2 2 10 568.63 675.90 33.23 o
-1 3 10 38.53 33.83 1.91 o
0 3 10 314.30 356.73 11.98 o
1 3 10 125.98 123.81 2.59 o
2 3 10 49.36 47.58 1.91 o
-2 4 10 125.88 148.88 9.81 o
-1 4 10 40.16 32.24 2.16 o
0 4 10 68.63 96.11 4.43 o
-2 5 10 60.92 63.93 2.44 o
0 1 11 13.41 14.23 1.53 o
0 2 11 17.68 10.10 2.16 o