#------------------------------------------------------------------------------
#$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $
#$Revision: 74188 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236863.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_2236863_Fobs
loop_
_publ_author_name
'Rinta, Heikki'
'Peuronen, Anssi'
'Lahtinen, Manu'
_publ_section_title
;
Poly[[\m-N,N'-bis(2-hydroxyethyl)-N,N,N',N'-tetramethylpropane-1,3-diaminium-\k^2^O:O']tetra-\m-bromido-dibromidodimanganese(II)]
;
_journal_coeditor_code FJ2604
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m1453
_journal_page_last m1454
_journal_volume 68
_journal_year 2012
_space_group_IT_number 96
_symmetry_space_group_name_Hall 'P 4nw 2abw'
_symmetry_space_group_name_H-M 'P 43 21 2'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_cell_length_a 8.0163
_cell_length_b 8.0163
_cell_length_c 35.3103
_exptl_crystal_F_000 1536.00
_reflns_d_resolution_high 0.8410
_[local]_cod_data_source_file fj2604Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' import in P 42/m n m New: P43212'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 547.99
_shelx_f_squared_multiplier 1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -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
1 2 0 9402.30 9426.21 260.30 o
2 2 0 10120.73 9498.36 388.95 o
1 3 0 12844.84 12487.34 378.44 o
2 3 0 45529.43 44096.24 1538.94 o
3 3 0 10560.24 11031.06 472.97 o
0 4 0 89992.52 85324.44 2707.11 o
1 4 0 69412.88 67984.23 1935.83 o
2 4 0 10834.51 10811.74 320.32 o
3 4 0 34633.87 34404.14 1190.71 o
4 4 0 7626.38 7251.65 432.05 o
1 5 0 335.59 384.61 44.97 o
2 5 0 2074.49 2213.88 82.62 o
3 5 0 8721.93 8517.37 300.83 o
4 5 0 6.14 95.62 77.71 o
5 5 0 8165.44 8855.43 507.01 o
0 6 0 193.83 271.30 57.07 o
1 6 0 58.66 17.74 50.81 o
2 6 0 6325.64 6359.70 185.87 o
3 6 0 1536.54 1438.43 114.06 o
4 6 0 140.49 236.79 101.76 o
5 6 0 3249.32 3364.81 383.83 o
6 6 0 5418.72 5716.66 369.92 o
1 7 0 117.03 192.29 66.34 o
2 7 0 3.83 18.39 65.57 o
3 7 0 293.82 470.73 84.56 o
4 7 0 45.74 -51.32 105.40 o
5 7 0 3403.12 3473.49 275.58 o
6 7 0 6296.54 6791.59 456.07 o
0 8 0 2645.00 2654.16 171.53 o
1 8 0 396.12 394.62 61.89 o
2 8 0 6257.60 6158.23 204.63 o
3 8 0 2961.77 2955.99 161.10 o
4 8 0 2983.70 2882.81 192.73 o
5 8 0 36.76 130.71 126.15 o
1 9 0 2757.62 2636.54 169.04 o
2 9 0 750.91 692.01 86.60 o
3 9 0 147.00 276.02 73.48 o
1 1 1 8447.94 8463.95 351.61 o
-1 2 1 5326.41 5234.43 154.63 o
0 2 1 4987.03 5169.04 144.92 o
1 2 1 5155.72 4865.46 136.98 o
2 2 1 6544.52 6476.88 200.99 o
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0 3 1 1336.36 1308.03 43.97 o
1 3 1 6301.61 6335.70 174.49 o
2 3 1 2579.17 2616.67 89.62 o
3 3 1 6556.93 6812.20 217.61 o
-3 4 1 758.72 821.51 175.01 o
-2 4 1 45770.22 44461.02 1311.72 o
-1 4 1 30954.00 30492.95 852.06 o
0 4 1 15920.51 15880.89 394.92 o
1 4 1 30120.50 29957.50 855.33 o
2 4 1 44178.82 42871.04 1268.13 o
3 4 1 1013.52 1008.76 64.85 o
4 4 1 3963.17 3527.43 178.83 o
-4 5 1 13082.01 13818.70 536.95 o
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-1 5 1 10693.76 10704.36 316.20 o
0 5 1 14949.91 14976.16 369.66 o
1 5 1 10716.54 10849.93 277.93 o
2 5 1 7097.14 7091.60 211.42 o
3 5 1 10511.88 10596.91 378.12 o
4 5 1 12211.82 12141.77 556.43 o
5 5 1 16596.83 17666.98 682.08 o
-5 6 1 3374.02 3641.34 231.05 o
-4 6 1 8614.98 8797.88 383.55 o
-3 6 1 4160.75 4324.19 209.04 o
-2 6 1 12536.18 12075.65 372.59 o
-1 6 1 2256.95 2304.62 80.73 o
0 6 1 14977.27 15095.47 376.95 o
1 6 1 2512.34 2375.73 86.67 o
2 6 1 12716.17 13141.12 366.29 o
3 6 1 3528.12 3931.40 269.70 o
4 6 1 8636.81 9182.88 950.34 o
5 6 1 3411.27 3273.61 183.09 o
6 6 1 267.53 80.27 145.86 o
-6 7 1 4336.17 4226.05 227.97 o
-5 7 1 8417.54 9012.34 416.72 o
-4 7 1 2797.00 2886.05 391.72 o
-3 7 1 3770.27 3743.71 365.56 o
-2 7 1 7000.90 7149.52 304.40 o
-1 7 1 6342.41 6236.43 180.56 o
0 7 1 7013.27 7131.02 185.37 o
1 7 1 6551.53 6588.68 180.50 o
2 7 1 7242.05 7104.02 250.48 o
3 7 1 3873.89 4187.79 212.51 o
4 7 1 2789.26 2791.02 173.29 o
5 7 1 8153.72 8095.21 379.05 o
6 7 1 3770.88 3587.85 217.47 o
-5 8 1 2182.26 2323.23 188.72 o
-4 8 1 4134.15 3680.33 206.87 o
-3 8 1 9670.27 9696.36 397.01 o
-2 8 1 1704.93 1693.26 95.77 o
-1 8 1 20583.29 21130.36 631.92 o
0 8 1 11.52 -26.27 72.12 o
1 8 1 20999.04 22115.17 665.26 o
2 8 1 1407.81 1416.65 85.55 o
3 8 1 8885.97 8904.86 400.98 o
4 8 1 4344.02 4485.01 222.78 o
-3 9 1 1041.86 1180.53 97.55 o
-2 9 1 5.30 4.43 68.14 o
-1 9 1 8933.35 8881.90 339.34 o
0 9 1 605.85 486.67 112.16 o
1 9 1 9476.10 9058.75 319.72 o
2 9 1 4.70 102.93 64.24 o
3 9 1 826.17 915.56 267.62 o
0 1 2 1939.81 1728.78 66.60 o
1 1 2 6741.35 6224.30 249.37 o
-1 2 2 25202.50 25377.29 856.54 o
0 2 2 2926.93 3082.21 109.87 o
1 2 2 26726.92 25930.46 890.71 o
2 2 2 38182.99 35177.14 1544.71 o
-2 3 2 21739.38 21112.18 681.53 o
-1 3 2 18987.71 18197.30 578.44 o
0 3 2 16936.04 16879.74 476.22 o
1 3 2 19069.92 19010.35 558.10 o
2 3 2 21040.84 20424.09 696.15 o
3 3 2 4563.35 4524.27 145.72 o
-3 4 2 2005.71 2020.52 73.54 o
-2 4 2 10742.05 10622.53 308.08 o
-1 4 2 21320.33 20482.75 568.24 o
0 4 2 54933.60 53730.66 1543.33 o
1 4 2 21364.18 20752.86 569.05 o
2 4 2 10047.55 10232.67 292.45 o
3 4 2 2158.40 2057.62 90.62 o
4 4 2 3137.32 3527.85 168.58 o
-4 5 2 24125.40 25911.42 1110.64 o
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0 5 2 636.80 653.75 33.53 o
1 5 2 15828.72 16779.83 486.19 o
2 5 2 11907.57 12224.87 358.64 o
3 5 2 1086.21 1281.17 118.04 o
4 5 2 24669.05 25201.29 1071.77 o
5 5 2 125.86 110.88 87.49 o
-5 6 2 29739.05 31169.75 1638.64 o
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-1 6 2 2297.19 2394.70 86.26 o
0 6 2 12670.07 12719.06 319.18 o
1 6 2 2346.41 2613.51 143.30 o
2 6 2 16718.60 17414.14 487.53 o
3 6 2 16467.56 16317.75 692.82 o
4 6 2 3748.33 4022.01 212.82 o
5 6 2 28799.22 29040.46 1186.97 o
6 6 2 30.97 15.26 213.62 o
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-2 7 2 8700.06 8833.47 308.97 o
-1 7 2 5851.31 5639.58 160.77 o
0 7 2 552.98 539.04 51.13 o
1 7 2 5563.49 5434.29 158.12 o
2 7 2 8306.67 8359.30 299.00 o
3 7 2 10314.96 10754.03 432.21 o
4 7 2 1794.10 1752.13 155.99 o
5 7 2 464.94 424.22 138.59 o
6 7 2 8192.66 8047.99 423.24 o
-5 8 2 75.27 123.68 105.95 o
-4 8 2 355.50 299.27 104.62 o
-3 8 2 153.24 300.71 104.49 o
-2 8 2 13854.58 14103.01 422.94 o
-1 8 2 548.40 609.42 64.05 o
0 8 2 9664.43 9844.81 299.86 o
1 8 2 759.54 784.72 97.01 o
2 8 2 14206.61 13488.59 486.10 o
3 8 2 326.87 278.53 121.80 o
4 8 2 595.08 637.68 221.03 o
5 8 2 55.08 13.50 126.88 o
-3 9 2 4248.57 3957.72 188.33 o
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-1 9 2 4488.53 4391.94 193.60 o
0 9 2 1231.53 1100.02 125.77 o
1 9 2 4645.36 4502.31 197.02 o
2 9 2 2339.77 2327.61 126.55 o
3 9 2 4134.29 3765.74 229.86 o
0 1 3 26006.63 24590.21 776.58 o
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0 2 3 55443.17 51871.40 1696.64 o
1 2 3 54244.62 51756.14 1844.04 o
2 2 3 4229.85 4562.20 204.31 o
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0 3 3 21794.80 20825.18 692.62 o
1 3 3 1370.63 1438.76 84.09 o
2 3 3 15852.70 15782.37 505.09 o
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0 4 3 3290.10 3092.43 89.20 o
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2 4 3 7937.98 7570.75 244.20 o
3 4 3 666.50 731.83 57.19 o
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-4 5 3 4110.80 3921.08 194.01 o
-3 5 3 9077.32 9002.89 387.74 o
-2 5 3 2116.96 2232.04 82.15 o
-1 5 3 15846.74 15065.65 443.93 o
0 5 3 4202.57 4141.12 109.37 o
1 5 3 15507.29 15267.78 453.30 o
2 5 3 2145.58 2286.52 85.81 o
3 5 3 9311.64 9525.47 406.94 o
4 5 3 4367.10 4559.18 212.71 o
5 5 3 10255.56 11010.22 569.73 o
-5 6 3 959.88 1015.66 233.78 o
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1 6 3 12328.93 12631.89 327.63 o
2 6 3 3115.14 3342.05 117.22 o
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0 9 3 105.91 148.37 140.04 o
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0 1 4 66.09 85.40 8.40 o
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1 4 4 29577.18 29425.63 834.81 o
2 4 4 23886.23 24524.87 760.79 o
3 4 4 37790.67 38027.52 1358.62 o
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5 7 4 18068.46 18625.29 802.13 o
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3 8 4 17158.07 16595.99 764.87 o
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