#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206597.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_2206597_Fobs
loop_
_publ_author_name
'Sun, You-Min'
'Shi, Jing-Min'
'Liu, Zhe'
_publ_section_title
;
 Dibromobis(3-methoxy-2-methylpyrazine 1-oxide-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           XU6012
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1574
_journal_page_last               m1575
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.657
_cell_angle_beta                 75.794
_cell_angle_gamma                72.154
_cell_length_a                   8.2700
_cell_length_b                   10.6190
_cell_length_c                   11.3990
_exptl_crystal_F_000             494.00
_reflns_d_resolution_high        0.8410
_[local]_cod_data_source_file    xu6012Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' I in space group P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            221.18
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
1 0 0 8786.14 9912.82 351.27 o
2 0 0 3577.85 3946.66 103.04 o
3 0 0 5833.16 5931.01 154.00 o
4 0 0 11092.42 10707.13 274.92 o
5 0 0 4475.43 4154.09 157.39 o
6 0 0 631.49 605.58 42.13 o
7 0 0 56.83 64.19 26.57 o
8 0 0 225.88 194.60 34.43 o
9 0 0 349.13 326.66 44.88 o
-9 1 0 36.06 33.61 35.48 o
-8 1 0 124.13 168.20 36.52 o
-7 1 0 16.42 0.00 25.08 o
-6 1 0 801.94 833.45 50.44 o
-5 1 0 13.87 33.57 10.26 o
-4 1 0 2602.77 2657.45 74.98 o
-3 1 0 158.75 137.22 28.27 o
-2 1 0 7028.27 7743.07 284.86 o
0 1 0 303.31 368.65 11.36 o
1 1 0 1523.53 1622.47 42.55 o
2 1 0 3400.64 3728.00 98.34 o
3 1 0 11945.03 12293.06 312.43 o
4 1 0 3920.39 3808.42 148.51 o
5 1 0 328.91 314.31 17.42 o
6 1 0 916.48 824.37 31.98 o
7 1 0 2897.54 2611.29 115.34 o
8 1 0 1519.73 1292.39 73.32 o
9 1 0 117.60 64.46 31.30 o
-8 2 0 900.98 874.37 64.35 o
-7 2 0 1017.42 1061.71 63.53 o
-6 2 0 76.07 58.36 23.27 o
-5 2 0 10.78 13.50 9.93 o
-4 2 0 1262.35 1221.22 56.21 o
-3 2 0 4464.53 4461.46 171.00 o
-2 2 0 6.15 10.71 4.04 o
-1 2 0 1499.87 1655.35 64.79 o
0 2 0 129.19 141.68 4.91 o
1 2 0 30.51 54.92 3.83 o
2 2 0 1199.45 1353.33 37.57 o
3 2 0 2908.69 2972.60 79.76 o
4 2 0 2380.78 2317.01 65.30 o
5 2 0 87.93 101.66 10.66 o
6 2 0 427.05 400.86 21.20 o
7 2 0 0.90 4.79 19.25 o
8 2 0 394.67 275.23 34.38 o
9 2 0 0.01 0.00 21.40 o
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-6 3 0 141.18 216.49 32.67 o
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-4 3 0 4063.83 3989.32 158.57 o
-3 3 0 194.43 201.13 12.67 o
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-1 3 0 4037.07 4331.05 162.97 o
0 3 0 16407.36 17372.95 363.11 o
1 3 0 131.83 150.19 5.87 o
2 3 0 448.17 454.93 15.44 o
3 3 0 1672.25 1701.62 48.18 o
4 3 0 2563.08 2922.99 80.32 o
5 3 0 4.29 12.25 7.55 o
6 3 0 1685.40 1536.45 49.38 o
7 3 0 1167.81 1100.98 60.34 o
8 3 0 71.64 27.17 22.50 o
9 3 0 151.75 137.51 28.05 o
-7 4 0 5.34 0.00 27.45 o
-6 4 0 112.02 143.23 32.18 o
-5 4 0 285.42 337.26 24.34 o
-4 4 0 1466.84 1537.59 74.80 o
-3 4 0 63.85 76.52 17.02 o
-2 4 0 354.75 405.20 25.80 o
-1 4 0 344.29 365.55 22.94 o
0 4 0 465.87 530.73 33.11 o
1 4 0 135.68 140.86 6.43 o
2 4 0 1487.00 1582.26 44.81 o
3 4 0 1628.81 1504.11 43.67 o
4 4 0 800.55 821.16 28.18 o
5 4 0 326.42 384.14 18.96 o
6 4 0 1.26 7.82 8.83 o
7 4 0 982.00 938.95 52.97 o
8 4 0 296.73 346.35 33.50 o
9 4 0 156.70 90.86 25.63 o
-7 5 0 63.54 60.45 33.39 o
-6 5 0 821.26 875.03 58.85 o
-5 5 0 905.69 1028.49 64.13 o
-4 5 0 213.48 330.89 30.17 o
-2 5 0 991.64 986.63 48.95 o
-1 5 0 7222.65 7188.32 269.95 o
0 5 0 3635.32 3860.29 105.94 o
1 5 0 323.13 390.88 12.44 o
2 5 0 410.90 435.08 17.52 o
3 5 0 6009.98 6625.07 172.35 o
4 5 0 1678.54 1784.93 52.69 o
5 5 0 34.10 37.06 9.24 o
6 5 0 19.33 12.59 9.74 o
7 5 0 104.17 120.51 21.84 o
8 5 0 527.75 490.68 38.67 o
9 5 0 4.01 0.00 16.28 o
-6 6 0 11.48 0.00 29.43 o
-4 6 0 0.02 32.25 39.90 o
-2 6 0 1147.87 850.01 46.42 o
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0 6 0 8.96 14.15 6.74 o
1 6 0 3233.59 3180.81 71.04 o
2 6 0 6292.72 6739.84 175.61 o
3 6 0 985.13 879.95 30.23 o
4 6 0 255.98 250.20 15.50 o
5 6 0 1410.37 1490.67 47.60 o
6 6 0 2450.53 2539.48 75.35 o
7 6 0 1024.26 1117.65 41.08 o
8 6 0 115.63 142.18 24.64 o
9 6 0 1.84 9.08 18.37 o
-4 7 0 367.63 780.56 49.94 o
-3 7 0 25.88 20.02 17.00 o
-2 7 0 102.79 93.34 19.64 o
-1 7 0 37.62 39.99 17.27 o
0 7 0 573.25 412.74 32.56 o
1 7 0 12.05 42.24 9.26 o
2 7 0 93.66 105.94 11.15 o
3 7 0 0.08 0.00 6.86 o
4 7 0 211.79 244.19 15.99 o
5 7 0 777.81 948.08 35.18 o
6 7 0 153.28 173.19 16.84 o
7 7 0 113.43 122.21 34.57 o
-4 8 0 113.40 286.66 92.16 o
-2 8 0 600.26 477.48 36.03 o
-1 8 0 975.64 829.00 50.11 o
0 8 0 269.72 306.09 30.97 o
1 8 0 71.75 123.81 23.27 o
2 8 0 44.97 60.40 10.21 o
3 8 0 263.59 242.84 28.16 o
4 8 0 20.11 31.68 20.02 o
5 8 0 236.45 280.68 32.29 o
6 8 0 120.64 150.93 26.02 o
7 8 0 7.34 9.85 18.21 o
-2 9 0 342.72 296.96 30.53 o
-1 9 0 192.85 150.82 25.63 o
0 9 0 1.32 29.54 19.09 o
1 9 0 1391.38 1264.45 68.04 o
2 9 0 734.30 740.17 50.00 o
3 9 0 292.53 347.84 35.04 o
4 9 0 9.94 0.88 20.63 o
5 9 0 131.53 168.42 29.10 o
6 9 0 304.55 394.86 37.07 o
7 9 0 59.26 77.33 24.48 o
-2 10 0 69.26 87.34 23.32 o
-1 10 0 4.78 11.88 18.54 o
0 10 0 6.73 17.27 20.79 o
1 10 0 9.37 47.52 21.45 o
2 10 0 147.05 135.03 27.34 o
3 10 0 34.51 32.89 21.62 o
4 10 0 111.84 198.56 32.95 o
5 10 0 46.52 63.97 24.31 o
6 10 0 2.13 15.51 22.66 o
0 11 0 153.49 189.76 31.52 o
1 11 0 145.94 111.65 28.77 o
2 11 0 76.57 123.92 30.03 o
3 11 0 7.14 1.49 20.57 o
4 11 0 119.04 146.69 31.68 o
-5 -10 1 159.49 240.64 35.53 o
-4 -10 1 229.00 266.82 36.03 o
-3 -10 1 1.31 19.58 21.29 o
-2 -10 1 1.91 37.24 22.99 o
-1 -10 1 41.14 80.41 26.02 o
0 -10 1 69.55 74.14 25.14 o
1 -10 1 38.26 47.03 22.61 o
-6 -9 1 389.50 509.82 43.89 o
-5 -9 1 422.54 636.38 48.13 o
-4 -9 1 185.55 188.55 29.92 o
-3 -9 1 345.02 326.88 35.75 o
-2 -9 1 839.11 747.21 49.12 o
-1 -9 1 1522.41 1186.40 66.66 o
0 -9 1 833.75 639.02 45.65 o
1 -9 1 17.34 6.49 16.67 o
2 -9 1 482.51 415.71 39.11 o
3 -9 1 506.26 2004.53 337.11 o
-6 -8 1 25.70 67.32 23.32 o
-5 -8 1 380.04 441.12 38.56 o
-4 -8 1 90.51 106.06 14.03 o
-3 -8 1 670.96 699.60 29.89 o
-2 -8 1 198.50 216.19 16.97 o
-1 -8 1 498.57 488.27 24.13 o
0 -8 1 405.19 377.21 35.42 o
1 -8 1 450.52 392.55 35.37 o
2 -8 1 1254.01 976.07 56.43 o
4 -8 1 106.21 246.23 52.79 o
-8 -7 1 81.51 124.86 24.64 o
-7 -7 1 68.29 99.33 22.39 o
-6 -7 1 141.02 196.18 17.84 o
-5 -7 1 291.26 307.62 43.70 o
-4 -7 1 186.33 177.47 35.67 o
-3 -7 1 128.28 103.29 12.09 o
-2 -7 1 368.05 371.96 19.63 o
-1 -7 1 6.13 10.99 9.82 o
0 -7 1 965.64 836.48 49.01 o
1 -7 1 259.41 250.26 27.83 o
2 -7 1 461.64 365.11 33.50 o
4 -7 1 72.83 146.94 34.68 o
5 -7 1 64.16 172.76 54.84 o
-8 -6 1 35.16 8.97 18.32 o
-7 -6 1 419.66 389.58 34.05 o
-6 -6 1 1027.35 1147.16 72.44 o
-5 -6 1 563.53 685.14 28.88 o
-4 -6 1 4.04 17.78 14.05 o
-3 -6 1 379.83 351.72 18.16 o
-2 -6 1 1667.62 1527.52 49.12 o
-1 -6 1 887.53 836.71 53.68 o
0 -6 1 21.84 26.51 14.03 o
1 -6 1 356.72 362.58 28.88 o
2 -6 1 12.35 19.58 16.23 o
3 -6 1 89.38 112.23 21.86 o
4 -6 1 123.41 142.62 23.98 o
5 -6 1 695.10 1019.25 75.96 o
-9 -5 1 130.10 117.60 26.68 o
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-6 -5 1 399.73 442.27 23.45 o
-5 -5 1 1179.89 1292.62 103.79 o
-4 -5 1 787.57 908.83 31.90 o
-3 -5 1 1339.21 1368.66 42.41 o
-2 -5 1 454.68 577.31 22.20 o
-1 -5 1 279.12 264.39 16.46 o
0 -5 1 52.94 44.05 5.19 o
1 -5 1 1247.60 1157.58 55.55 o
2 -5 1 1571.20 1387.66 64.96 o
3 -5 1 74.63 130.76 16.93 o
4 -5 1 7.25 4.77 15.05 o
5 -5 1 1.08 3.14 22.77 o
7 -5 1 0.10 0.00 32.56 o
-9 -4 1 41.96 31.85 24.15 o
-8 -4 1 388.14 325.61 34.71 o
-7 -4 1 1732.52 1656.73 78.32 o
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-5 -4 1 138.49 146.47 12.57 o
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-2 -4 1 8695.02 9466.59 242.25 o
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2 -4 1 6244.04 5889.00 223.47 o
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0 -3 1 12124.94 12373.47 260.03 o
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3 -3 1 1106.35 1146.51 35.10 o
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-4 -2 1 2373.71 2550.24 70.60 o
-3 -2 1 1143.23 1078.07 32.29 o
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1 -2 1 3102.62 2995.27 114.18 o
2 -2 1 2022.07 2002.47 50.93 o
3 -2 1 3140.75 2912.27 117.98 o
4 -2 1 1122.35 1090.48 54.45 o
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-6 -1 1 1567.60 1467.85 72.16 o
-5 -1 1 236.15 232.53 15.57 o
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5 -1 1 94.44 178.74 54.75 o
6 -1 1 1070.57 1143.67 42.32 o
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8 -1 1 318.87 303.56 40.26 o
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-9 0 1 286.29 193.99 39.49 o
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-4 0 1 8245.73 8501.18 226.88 o
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1 0 1 5250.09 6775.25 251.91 o
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4 0 1 3001.67 2856.43 80.04 o
5 0 1 1952.05 1881.18 57.68 o
6 0 1 0.05 0.00 10.13 o
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8 0 1 1.60 10.40 26.02 o
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-3 1 1 2268.94 2177.84 82.75 o
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0 1 1 152.59 292.93 7.74 o
1 1 1 130.15 245.59 13.15 o
2 1 1 2294.80 2446.08 176.61 o
3 1 1 4583.03 4690.21 123.29 o
4 1 1 1062.47 1212.79 38.34 o
5 1 1 194.57 149.51 16.17 o
6 1 1 23.19 9.84 9.73 o
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8 1 1 679.26 614.10 48.79 o
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-8 2 1 253.68 212.53 39.16 o
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-3 2 1 309.88 278.38 14.29 o
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6 2 1 155.52 144.44 13.79 o
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0 3 1 1446.99 1473.58 41.86 o
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3 3 1 2567.94 2646.98 71.83 o
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6 3 1 4028.82 3618.18 222.79 o
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-7 4 1 182.04 222.59 35.97 o
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4 6 1 271.56 308.14 15.76 o
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8 6 1 196.15 273.20 28.71 o
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-6 7 1 34.28 62.76 31.96 o
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-1 7 1 216.11 201.72 15.26 o
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3 7 1 1182.55 1244.62 39.55 o
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