#------------------------------------------------------------------------------
#$Date: 2016-04-03 06:46:20 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181288 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236659.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_2236659_Fobs
loop_
_publ_author_name
'Nesterov, Vladimir N.'
'Khan, Wajiha'
'Rangel, Alexandra E.'
'Smucker, Bradley W.'
_publ_section_title
;
 <i>trans</i>-Dichloridotetrapyrazineruthenium(II) dichloromethane
 disolvate
;
_journal_coeditor_code           TK5139
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1193
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           98
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.3059
_cell_length_b                   7.3059
_cell_length_c                   47.3659
_exptl_crystal_F_000             1320.00
_reflns_d_resolution_high        0.7816
_cod_data_source_file            tk5139Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' i4122 in I4(1)22'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            348.28
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'-x+1, y+1/2, -z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-y+1/2, -x+1/2, -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 1 0 3553.69 3743.50 46.40 o
0 2 0 33745.43 38172.26 292.03 o
2 2 0 8529.35 8775.83 107.66 o
1 3 0 6768.18 7445.42 53.33 o
3 3 0 1416.51 1353.86 33.92 o
0 4 0 17828.16 16333.09 142.30 o
2 4 0 29381.36 31694.00 212.86 o
4 4 0 12188.68 12417.15 173.49 o
1 5 0 32222.51 33685.43 198.81 o
3 5 0 100.01 111.12 14.88 o
5 5 0 16.86 16.20 22.51 o
0 6 0 13.61 54.47 21.28 o
2 6 0 14121.03 14576.90 132.02 o
4 6 0 306.92 283.35 24.16 o
6 6 0 35034.80 34472.65 414.49 o
1 7 0 11357.30 11388.98 127.00 o
3 7 0 224.36 244.88 27.24 o
5 7 0 266.43 274.71 29.40 o
0 8 0 6813.45 7535.05 167.10 o
2 8 0 6633.75 6806.13 99.73 o
4 8 0 2384.49 2439.88 72.27 o
1 9 0 35.09 57.54 29.93 o
0 1 1 23766.73 24073.82 124.22 o
-1 2 1 7938.56 7745.21 49.15 o
1 2 1 8020.61 7850.70 50.45 o
-2 3 1 8195.36 8068.44 55.52 o
0 3 1 6534.52 6529.95 48.29 o
2 3 1 8144.59 8018.07 81.46 o
-3 4 1 4343.06 4347.96 52.84 o
-1 4 1 7078.98 7029.94 55.89 o
1 4 1 7232.00 7215.55 54.35 o
3 4 1 4316.59 4362.54 52.74 o
-4 5 1 10553.46 10555.00 103.97 o
-2 5 1 2116.41 2190.85 40.08 o
0 5 1 5374.12 5090.07 47.35 o
2 5 1 2152.08 2181.23 36.36 o
4 5 1 10610.29 10462.85 103.41 o
-5 6 1 324.40 317.41 28.63 o
-3 6 1 3913.42 3984.37 63.11 o
-1 6 1 5737.28 5739.48 68.08 o
1 6 1 5631.22 5656.53 64.05 o
3 6 1 3903.61 3824.03 61.85 o
5 6 1 362.66 336.94 28.91 o
-6 7 1 4177.03 4090.74 83.03 o
-4 7 1 86.54 58.77 19.30 o
-2 7 1 4826.03 4908.92 82.65 o
0 7 1 2299.63 2400.37 53.11 o
2 7 1 4801.10 4887.88 77.59 o
4 7 1 101.67 85.48 20.26 o
6 7 1 4150.79 4020.08 82.17 o
-3 8 1 2097.81 2083.79 68.87 o
-1 8 1 4218.81 4039.17 79.41 o
1 8 1 4342.08 4289.71 81.19 o
3 8 1 2040.74 1870.26 65.42 o
-2 9 1 810.27 781.67 49.25 o
0 9 1 2830.27 3180.64 92.41 o
2 9 1 808.68 707.34 47.77 o
1 1 2 41321.88 40142.74 213.98 o
0 2 2 2182.65 2407.34 22.34 o
2 2 2 1996.06 2175.34 23.68 o
-1 3 2 27404.57 28272.61 164.56 o
1 3 2 27996.96 28733.95 160.48 o
3 3 2 13266.66 12656.46 99.41 o
-2 4 2 97.48 111.17 9.97 o
0 4 2 3020.39 2923.70 32.09 o
2 4 2 98.53 101.49 10.07 o
4 4 2 2211.44 2356.91 43.04 o
-3 5 2 18491.10 18131.08 137.90 o
-1 5 2 11199.63 10634.74 84.19 o
1 5 2 11277.11 10778.21 81.99 o
3 5 2 18336.29 18078.69 137.31 o
5 5 2 4413.18 4288.17 68.20 o
-4 6 2 2658.21 2655.81 56.89 o
-2 6 2 2875.04 2983.35 49.82 o
0 6 2 42.85 55.45 14.24 o
2 6 2 2838.92 2855.47 48.60 o
4 6 2 2610.22 2567.77 53.35 o
6 6 2 47.99 78.52 23.87 o
-5 7 2 1559.11 1503.17 58.86 o
-3 7 2 4810.98 4641.81 83.67 o
-1 7 2 4889.49 4791.70 84.18 o
1 7 2 4897.45 4735.05 74.66 o
3 7 2 4921.32 4891.70 90.00 o
5 7 2 1597.25 1523.74 55.94 o
-4 8 2 545.22 558.78 48.98 o
-2 8 2 72.41 52.83 20.91 o
0 8 2 2026.91 2198.17 69.64 o
2 8 2 72.81 27.45 20.29 o
4 8 2 546.35 511.52 40.82 o
-1 9 2 5694.38 5562.11 107.37 o
1 9 2 5643.33 5418.81 106.31 o
0 1 3 34863.36 35318.04 180.60 o
-1 2 3 6923.92 6980.62 50.51 o
1 2 3 7072.60 7108.91 46.43 o
-2 3 3 13468.81 13416.18 88.99 o
0 3 3 2105.41 1997.06 23.19 o
2 3 3 13671.18 13761.36 87.95 o
-3 4 3 3541.30 3638.58 42.95 o
-1 4 3 9316.50 9104.19 65.05 o
1 4 3 9352.14 9058.55 68.14 o
3 4 3 3546.61 3614.62 45.26 o
-4 5 3 5648.16 5638.21 78.57 o
-2 5 3 5536.81 5459.50 60.59 o
0 5 3 5262.39 5349.75 48.85 o
2 5 3 5455.67 5525.43 59.99 o
4 5 3 5634.45 5678.10 75.60 o
-5 6 3 2409.10 2346.46 59.85 o
-3 6 3 3781.72 3788.20 57.93 o
-1 6 3 2624.05 2615.39 42.32 o
1 6 3 2682.35 2741.52 43.15 o
3 6 3 3799.44 3717.00 61.03 o
5 6 3 2370.62 2415.22 55.20 o
-6 7 3 3913.04 3924.49 94.57 o
-4 7 3 197.93 191.20 25.43 o
-2 7 3 6652.78 6537.54 111.11 o
0 7 3 642.77 733.43 34.86 o
2 7 3 6692.66 6648.45 86.73 o
4 7 3 167.34 147.45 22.29 o
6 7 3 4005.84 3896.65 81.26 o
-3 8 3 1366.93 1315.28 55.60 o
-1 8 3 5257.39 5357.72 95.84 o
1 8 3 5198.72 5226.42 90.75 o
3 8 3 1391.75 1470.39 57.86 o
-2 9 3 340.82 332.30 44.43 o
0 9 3 4018.27 4049.03 91.11 o
2 9 3 360.57 389.41 42.01 o
0 0 4 22957.32 19266.79 382.27 o
1 1 4 7978.81 8218.05 49.55 o
0 2 4 4750.12 4643.13 34.77 o
2 2 4 95082.89 97625.27 515.12 o
-1 3 4 20934.98 22002.95 131.55 o
1 3 4 21010.70 21892.98 124.36 o
3 3 4 39748.83 40685.51 293.27 o
-2 4 4 82.66 92.79 8.82 o
0 4 4 13526.87 13324.10 86.10 o
2 4 4 88.88 103.28 10.04 o
4 4 4 41633.48 41916.86 279.32 o
-3 5 4 3783.16 3845.69 53.94 o
-1 5 4 451.52 585.57 18.37 o
1 5 4 451.11 539.44 19.18 o
3 5 4 3742.03 3849.06 54.19 o
5 5 4 507.83 498.74 34.99 o
-4 6 4 3206.51 3298.47 63.24 o
-2 6 4 9065.56 9343.12 90.17 o
0 6 4 20229.48 21103.44 154.85 o
2 6 4 9127.54 9358.11 94.67 o
4 6 4 3048.07 3067.46 58.25 o
6 6 4 2077.51 2069.43 63.98 o
-5 7 4 714.56 744.39 47.05 o
-3 7 4 3375.16 3377.67 71.28 o
-1 7 4 50.05 59.77 18.65 o
1 7 4 50.81 22.80 16.53 o
3 7 4 3322.10 3445.09 62.73 o
5 7 4 716.58 761.35 47.49 o
-4 8 4 7660.79 7662.30 120.33 o
-2 8 4 406.72 464.96 32.96 o
0 8 4 5495.15 5687.76 101.10 o
2 8 4 411.08 477.58 35.67 o
4 8 4 7803.37 7564.34 126.99 o
-1 9 4 814.59 890.45 51.96 o
1 9 4 831.54 774.14 55.93 o
0 1 5 18300.44 19247.49 102.88 o
-1 2 5 14130.31 14331.19 88.07 o
1 2 5 14311.39 14501.26 83.44 o
-2 3 5 13221.35 12784.48 87.73 o
0 3 5 614.11 605.35 17.90 o
2 3 5 13109.28 12766.15 83.38 o
-3 4 5 9141.18 9317.90 78.03 o
-1 4 5 2739.58 2726.27 31.27 o
1 4 5 2788.77 2713.94 32.09 o
3 4 5 9076.76 9213.36 80.75 o
-4 5 5 9551.37 9356.32 100.62 o
-2 5 5 916.50 995.20 29.37 o
0 5 5 12877.20 12797.27 88.44 o
2 5 5 984.73 1008.44 28.12 o
4 5 5 9399.12 9125.80 100.47 o
-5 6 5 344.63 342.39 29.31 o
-3 6 5 3253.12 3152.88 50.32 o
-1 6 5 7029.11 7055.29 82.42 o
1 6 5 7008.34 6996.42 73.33 o
3 6 5 3251.03 3257.69 57.16 o
5 6 5 329.97 346.72 28.11 o
-6 7 5 2750.62 2673.35 90.69 o
-4 7 5 1594.63 1719.78 57.24 o
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0 7 5 4008.55 3871.32 69.60 o
2 7 5 2771.12 2996.53 57.27 o
4 7 5 1582.22 1663.14 56.06 o
6 7 5 2802.84 2598.50 84.74 o
-3 8 5 898.85 892.06 59.21 o
-1 8 5 2445.14 2458.98 63.21 o
1 8 5 2521.97 2579.52 63.57 o
3 8 5 846.28 790.83 44.70 o
-2 9 5 404.33 395.47 50.55 o
0 9 5 3360.56 3680.86 87.09 o
2 9 5 386.42 368.14 40.81 o
1 1 6 20985.31 19639.61 104.12 o
0 2 6 46865.07 50253.55 252.34 o
2 2 6 202.17 221.97 9.70 o
-1 3 6 18681.36 17970.89 116.79 o
1 3 6 18866.01 18224.93 106.02 o
3 3 6 11093.81 10033.09 86.67 o
-2 4 6 737.65 743.12 17.58 o
0 4 6 9188.41 10346.99 71.41 o
2 4 6 736.78 756.27 18.88 o
4 4 6 231.53 251.03 19.10 o
-3 5 6 8905.29 8438.05 85.73 o
-1 5 6 7032.44 6776.17 57.66 o
1 5 6 7041.06 6762.37 63.75 o
3 5 6 8904.99 8501.42 91.89 o
5 5 6 6244.65 5906.27 81.64 o
-4 6 6 2264.58 2262.36 53.67 o
-2 6 6 5067.42 5361.87 68.25 o
0 6 6 179.61 233.76 17.97 o
2 6 6 5089.84 5214.88 67.27 o
4 6 6 2271.31 2283.73 50.51 o
6 6 6 602.09 542.17 36.78 o
-5 7 6 2115.33 2054.46 73.77 o
-3 7 6 6137.85 6009.86 96.66 o
-1 7 6 6041.68 5955.04 85.76 o
1 7 6 6020.42 5981.92 80.21 o
3 7 6 6103.51 6138.50 85.49 o
5 7 6 2095.53 2139.51 63.27 o
-4 8 6 159.90 165.60 28.49 o
-2 8 6 255.50 229.96 26.27 o
0 8 6 1967.65 2070.88 69.06 o
2 8 6 258.78 223.70 29.56 o
4 8 6 166.11 171.57 31.04 o
-1 9 6 4200.09 4322.31 97.80 o
1 9 6 4236.72 4418.52 95.10 o
0 1 7 9693.96 9918.50 60.43 o
-1 2 7 42857.45 43073.83 218.68 o
1 2 7 42180.87 42746.28 234.76 o
-2 3 7 20841.65 21022.12 129.10 o
0 3 7 1841.69 2186.05 28.53 o
2 3 7 20795.23 20756.37 125.58 o
-3 4 7 10202.33 10045.36 86.70 o
-1 4 7 394.32 282.12 12.70 o
1 4 7 402.36 342.59 14.04 o
3 4 7 10265.37 9998.41 81.36 o
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-2 5 7 37.94 38.87 11.85 o
0 5 7 24094.44 24644.65 147.41 o
2 5 7 25.00 18.48 10.72 o
4 5 7 11170.31 11065.92 112.47 o
-5 6 7 2401.96 2333.18 59.02 o
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1 6 7 9878.18 9957.34 87.83 o
3 6 7 2032.33 2044.69 46.65 o
5 6 7 2454.15 2403.75 55.56 o
-6 7 7 2281.41 2160.40 79.13 o
-4 7 7 3857.75 3823.51 73.53 o
-2 7 7 2858.44 2838.80 59.72 o
0 7 7 2813.28 3090.28 56.02 o
2 7 7 2866.54 2896.28 59.84 o
4 7 7 3734.64 3763.26 72.50 o
6 7 7 2331.58 2211.44 70.74 o
-3 8 7 1802.56 1750.97 63.69 o
-1 8 7 1070.53 1221.31 48.55 o
1 8 7 1066.95 1108.80 49.33 o
3 8 7 1761.92 1689.67 62.03 o
-2 9 7 620.03 665.56 46.93 o
0 9 7 2599.77 2645.27 77.62 o
2 9 7 653.14 677.97 50.58 o
0 0 8 39479.91 42600.31 483.96 o
1 1 8 121295.91 128701.07 651.56 o
0 2 8 4633.10 4875.34 35.85 o
2 2 8 34417.02 35182.15 192.08 o
-1 3 8 1193.89 1199.59 19.97 o
1 3 8 1223.27 1191.33 17.93 o
3 3 8 8065.38 8752.77 66.72 o
-2 4 8 4067.26 4025.38 42.64 o
0 4 8 44473.84 46648.29 247.67 o
2 4 8 4229.60 4175.26 39.48 o
4 4 8 9862.84 10348.30 92.42 o
-3 5 8 642.17 678.12 27.51 o
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1 5 8 6618.89 6401.98 62.47 o
3 5 8 658.96 645.04 27.42 o
5 5 8 7059.08 7435.26 93.70 o
-4 6 8 2246.12 2402.61 69.86 o
-2 6 8 19763.18 19976.34 159.44 o
0 6 8 1308.15 1260.53 34.63 o
2 6 8 19609.51 19647.30 158.09 o
4 6 8 2248.80 2279.14 54.79 o
6 6 8 8677.02 8893.05 139.02 o
-5 7 8 2965.12 2824.13 75.88 o
-3 7 8 431.46 464.33 33.71 o
-1 7 8 1940.26 2003.92 51.53 o
1 7 8 1965.00 1998.54 47.82 o
3 7 8 435.13 523.80 31.23 o
5 7 8 2963.38 2863.12 62.88 o
-4 8 8 2914.31 2937.81 93.12 o
-2 8 8 2689.24 2967.69 65.66 o
0 8 8 14165.13 14161.92 173.41 o
2 8 8 2736.35 2886.48 76.73 o
4 8 8 2921.48 2946.08 79.43 o
-1 9 8 78.62 125.89 40.18 o
1 9 8 80.63 62.49 27.12 o
0 1 9 13843.12 14508.23 79.39 o
-1 2 9 16350.31 16771.59 121.69 o
1 2 9 16157.98 16602.92 95.38 o
-2 3 9 9936.69 9668.67 65.79 o
0 3 9 13446.07 13110.28 81.04 o
2 3 9 9802.48 9685.64 69.77 o
-3 4 9 3762.43 3665.77 47.25 o
-1 4 9 14102.99 13992.10 97.32 o
1 4 9 14160.82 14067.16 91.74 o
3 4 9 3763.28 3676.70 40.84 o
-4 5 9 1644.21 1749.12 44.70 o
-2 5 9 6275.14 6352.45 66.92 o
0 5 9 2875.87 2860.93 39.25 o
2 5 9 6300.36 6202.17 77.31 o
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1 6 9 1373.22 1448.03 33.42 o
3 6 9 7092.66 6892.77 90.04 o
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-2 7 9 11430.10 11481.42 129.52 o
0 7 9 187.46 167.36 19.10 o
2 7 9 11530.35 11444.73 160.26 o
4 7 9 900.72 901.56 43.10 o
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-3 8 9 1092.81 1157.53 53.30 o
-1 8 9 6289.35 6281.34 94.84 o
1 8 9 6241.45 6172.56 106.22 o
3 8 9 1036.92 1068.82 52.84 o
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1 1 10 9754.99 9128.54 57.25 o
0 2 10 5409.10 5397.20 40.44 o
2 2 10 3006.71 2989.97 29.56 o
-1 3 10 25011.79 23853.55 139.65 o
1 3 10 24947.91 23846.63 140.99 o
3 3 10 13615.48 12886.28 89.37 o
-2 4 10 215.28 255.37 13.13 o
0 4 10 1562.43 1655.77 24.63 o
2 4 10 215.36 247.50 11.99 o
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1 5 10 6650.45 6377.38 62.48 o
3 5 10 3943.22 3810.16 55.49 o
5 5 10 10277.76 9977.07 117.33 o
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0 6 10 1.87 19.52 12.93 o
2 6 10 1012.83 1050.89 35.15 o
4 6 10 402.67 398.83 27.42 o
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1 7 10 7022.39 6883.00 87.57 o
3 7 10 6938.28 6764.95 90.65 o
5 7 10 2480.62 2421.00 76.56 o
-4 8 10 95.55 106.63 26.15 o
-2 8 10 188.11 115.84 23.37 o
0 8 10 408.54 404.03 35.17 o
2 8 10 187.85 198.55 27.65 o
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1 9 10 2524.98 2572.86 103.84 o
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-1 2 11 4200.33 4309.07 36.26 o
1 2 11 4404.34 4466.04 36.02 o
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1 6 11 950.91 1064.64 31.44 o
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0 7 11 27.59 46.28 16.75 o
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4 7 11 334.59 339.34 29.89 o
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-1 8 11 5411.50 5397.69 87.90 o
1 8 11 5320.74 5438.96 98.94 o
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1 1 12 4370.46 4708.51 37.89 o
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-1 3 12 5477.44 5554.54 44.77 o
1 3 12 5447.38 5458.02 50.25 o
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-1 2 55 1804.65 1793.99 62.27 o
1 2 55 1865.50 1785.73 62.43 o
-2 3 55 858.64 749.31 47.32 o
0 3 55 4070.10 3956.07 85.65 o
2 3 55 881.33 877.80 49.37 o
0 0 56 31503.72 31754.39 630.78 o
1 1 56 1966.54 2040.39 91.32 o
0 2 56 9.63 20.67 20.93 o
2 2 56 2465.13 2439.79 70.19 o
-1 3 56 759.66 852.58 52.00 o
1 3 56 756.23 732.52 43.34 o
0 1 57 2013.46 2028.98 99.40 o
-1 2 57 1503.67 1557.19 59.57 o
1 2 57 1568.07 1622.52 60.98 o
0 3 57 515.42 586.95 42.30 o
1 1 58 3534.97 3522.28 78.74 o
0 2 58 675.59 762.67 44.12 o
0 1 59 722.45 676.87 44.68 o
0 0 60 1447.18 1458.95 132.33 o