#------------------------------------------------------------------------------
#$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $
#$Revision: 691 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219319.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_2219319_Fobs
loop_
_publ_author_name
'Westcott, Barry L.'
'Kopp-Vaughn, Kristin M.'
'Daniels, Lee M.'
'Zeller, Matthias'
_publ_section_title
;
 Di-\m-bromido-bis[bromido(di-2-pyridylmethanediol-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 dihydrate
;
_journal_coeditor_code           FJ2132
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1122
_journal_page_last               m1123
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 100.749
_cell_angle_gamma                90.000
_cell_length_a                   21.2685
_cell_length_b                   9.1275
_cell_length_c                   14.4731
_exptl_crystal_F_000             1720.00
_reflns_d_resolution_high        0.7092
_[local]_cod_data_source_file    fj2132Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     bis-cu-dpkoh-br
_shelx_refln_list_code           4
_shelx_F_calc_maximum            502.99
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
0 0 2 167342.98 167364.50 124.19 o
0 0 2 98258.90 92996.88 81.40 o
0 0 4 91.01 297.99 48.75 o
0 0 4 11388.73 12933.66 48.99 o
0 0 4 53.44 362.70 44.94 o
0 0 6 12207.22 14129.60 90.78 o
0 0 6 7167.72 7925.61 73.39 o
0 0 8 9536.74 8980.69 104.78 o
0 0 8 16241.85 16263.30 118.97 o
0 0 10 12.88 150.20 124.84 o
0 0 10 21.93 -69.57 136.23 o
0 0 12 5046.64 5917.48 195.37 o
0 0 12 8594.84 9473.37 214.92 o
0 0 14 891.40 1061.79 163.04 o
0 0 14 523.40 587.55 154.15 o
0 0 16 26510.35 25334.37 275.83 o
0 0 16 15566.10 14136.89 234.62 o
0 0 18 12672.08 10378.90 310.14 o
0 0 18 21581.60 18678.03 311.47 o
0 0 18 26889.01 25135.40 323.50 o
0 0 20 403.68 514.56 220.33 o
0 0 20 687.51 961.79 284.93 o
0 2 0 37115.16 36714.53 57.86 o
0 2 1 2610.52 2649.05 33.52 o
0 2 1 1532.82 1444.46 18.22 o
0 2 2 10286.21 10923.96 56.01 o
0 2 2 6039.76 6057.38 47.68 o
0 2 3 230.23 388.26 42.17 o
0 2 3 135.19 222.03 38.85 o
0 2 4 13173.31 12887.21 84.21 o
0 2 4 22435.23 21594.79 68.80 o
0 2 5 26736.90 26582.56 102.57 o
0 2 5 15699.12 15489.60 86.15 o
0 2 6 5057.06 5141.68 74.93 o
0 2 6 8612.60 8914.28 91.32 o
0 2 7 1958.60 1499.65 86.76 o
0 2 7 5569.98 5385.64 90.86 o
0 2 8 37755.29 37208.70 161.47 o
0 2 8 22168.80 21016.66 152.60 o
0 2 9 2877.24 2568.45 111.72 o
0 2 9 4900.17 4401.37 119.85 o
0 2 9 4900.17 9057.44 139.72 o
0 2 10 6214.31 6431.12 157.91 o
0 2 11 52048.12 54332.58 223.78 o
0 2 12 971.67 1006.05 166.45 o
0 2 13 6245.43 5807.57 163.56 o
0 2 14 447.18 405.92 212.61 o
0 2 14 262.57 293.42 160.47 o
0 2 15 2443.76 2402.02 187.32 o
0 2 15 1434.91 1383.20 183.31 o
0 2 16 3366.38 3134.99 227.41 o
0 2 16 5733.23 5926.07 264.06 o
0 2 17 3227.86 3228.14 358.04 o
0 2 17 1895.30 1948.14 228.01 o
0 2 18 419.67 976.12 318.12 o
0 2 18 714.73 686.41 274.79 o
0 2 18 990.76 1217.25 254.63 o
0 2 19 2530.00 2171.42 363.96 o
0 2 19 1485.54 1674.89 306.56 o
0 4 0 27250.44 28459.92 88.31 o
0 4 1 5502.53 5238.01 53.16 o
0 4 2 16937.74 15830.27 52.55 o
0 4 2 28846.37 29010.39 93.76 o
0 4 3 7255.30 6864.67 78.80 o
0 4 4 72529.50 72151.34 141.58 o
0 4 4 21529.41 19038.31 125.42 o
0 4 5 287.49 403.92 82.79 o
0 4 5 489.62 800.08 81.06 o
0 4 6 712.22 870.07 90.08 o
0 4 6 418.20 561.32 96.42 o
0 4 7 11742.03 11181.98 125.61 o
0 4 7 1702.27 1321.50 99.24 o
0 4 8 6348.84 5534.62 106.83 o
0 4 8 10812.59 10316.10 127.74 o
0 4 9 4779.64 4466.89 128.33 o
0 4 9 8140.12 8058.46 137.80 o
0 4 9 8140.12 8699.42 188.38 o
0 4 10 2494.40 2525.10 142.93 o
0 4 10 4248.17 4413.91 141.12 o
0 4 11 11112.44 11409.83 169.45 o
0 4 12 4502.96 4607.69 183.45 o
0 4 12 2644.01 2291.54 162.73 o
0 4 13 6.33 175.90 169.87 o
0 4 13 10.78 171.87 200.25 o
0 4 14 5296.35 5146.19 208.11 o
0 4 14 3109.86 2946.40 172.91 o
0 4 15 2295.07 1934.77 204.62 o
0 4 15 1347.60 1406.89 184.32 o
0 4 16 3352.16 3297.66 291.96 o
0 4 16 1968.29 1991.95 239.28 o
0 4 17 259.11 262.88 318.48 o
0 4 17 152.14 132.95 219.49 o
0 4 18 1030.13 763.66 269.98 o
0 4 18 1891.38 1833.10 261.49 o
0 4 18 1754.39 1762.51 388.02 o
0 4 19 3540.12 3118.34 297.43 o
0 4 19 6029.12 4869.87 304.74 o
0 6 0 17024.87 18358.22 93.87 o
0 6 1 9779.37 9597.55 82.33 o
0 6 1 16655.07 15958.56 86.65 o
0 6 2 8803.49 8102.20 101.00 o
0 6 2 5169.15 5093.89 101.72 o
0 6 3 46043.88 42769.71 169.29 o
0 6 3 27035.62 26357.83 160.90 o
0 6 4 6914.20 6135.57 128.64 o
0 6 4 4059.81 3373.24 136.54 o
0 6 5 1368.56 1234.27 120.17 o
0 6 5 803.58 624.72 139.35 o
0 6 6 10022.62 10527.97 146.86 o
0 6 6 5884.99 6099.42 138.66 o
0 6 7 1114.24 1323.12 136.09 o
0 6 7 654.25 808.97 161.41 o
0 6 7 13755.46 15040.46 167.82 o
0 6 8 8775.05 9085.02 153.83 o
0 6 9 1074.67 1313.50 149.35 o
0 6 9 631.02 718.44 166.78 o
0 6 10 971.93 984.39 168.35 o
0 6 10 1655.27 1989.25 215.48 o
0 6 11 2818.15 3162.97 169.58 o
0 6 12 1992.65 1892.07 190.32 o
0 6 12 1170.02 1204.59 216.96 o
0 6 13 4961.50 4511.14 207.98 o
0 6 13 8449.85 8104.13 258.02 o
0 6 14 731.11 955.16 214.46 o
0 6 14 1245.13 1466.17 235.12 o
0 6 15 10036.19 8652.64 237.13 o
0 6 15 17092.46 16842.46 302.22 o
0 6 16 2435.33 2281.87 307.18 o
0 6 16 1429.96 1762.72 260.34 o
0 6 17 34.32 236.96 296.56 o
0 6 17 58.46 766.32 331.28 o
0 8 0 2579.17 3666.23 98.89 o
0 8 1 1640.73 1702.84 81.02 o
0 8 2 893.28 888.05 124.09 o
0 8 2 1521.32 1477.03 131.37 o
0 8 3 190.14 566.40 127.68 o
0 8 3 323.82 349.87 123.58 o
0 8 4 2397.88 2228.15 192.04 o
0 8 5 2021.18 1945.33 144.31 o
0 8 5 3442.23 3330.94 153.31 o
0 8 6 2091.43 1821.23 133.76 o
0 8 6 1228.03 1254.18 178.26 o
0 8 7 2774.94 2653.15 153.08 o
0 8 7 6137.23 6627.87 202.26 o
0 8 7 4725.95 4922.85 190.61 o
0 8 8 21395.27 21908.59 254.74 o
0 8 8 12562.68 13323.67 226.61 o
0 8 9 397.75 389.46 218.10 o
0 8 10 11776.00 11930.33 225.95 o
0 8 10 6914.52 6881.07 222.02 o
0 8 11 1568.71 2196.44 233.00 o
0 8 12 24.05 385.49 268.23 o
0 8 12 40.96 387.20 300.72 o
0 8 13 1234.84 1327.36 256.05 o
0 8 13 725.06 1045.77 274.94 o
0 8 14 208.95 356.41 245.59 o
0 8 14 355.85 567.20 280.21 o
0 8 15 2204.58 2177.85 368.51 o
0 8 15 3754.58 3119.81 280.11 o
0 10 1 43.53 -35.61 149.59 o
0 10 1 25.56 -0.66 147.47 o
0 10 2 431.60 525.60 152.97 o
0 10 2 735.05 1107.16 160.86 o
0 10 3 705.70 885.42 143.09 o
0 10 4 12219.69 10490.16 140.60 o
0 10 4 7175.04 6965.06 163.18 o
0 10 5 5473.42 5811.13 213.31 o
0 10 5 9321.69 9532.14 169.90 o
0 10 6 875.58 858.20 165.19 o
0 10 6 514.12 724.24 237.25 o
0 10 7 2287.01 3272.09 197.15 o
0 10 7 3894.97 3803.06 232.29 o
0 10 7 9060.11 10038.63 272.18 o
0 10 8 1323.18 1392.18 244.60 o
0 10 8 776.93 1130.76 230.32 o
0 10 9 228.72 484.60 207.65 o
0 10 9 134.30 -67.29 267.16 o
0 10 10 6.76 199.78 263.55 o
0 10 10 11.52 247.65 236.08 o
0 10 11 4082.11 4704.48 276.78 o
0 10 12 3931.36 4391.36 330.43 o
0 10 12 6695.42 7307.88 288.39 o
0 12 0 13873.05 16064.92 240.59 o
0 12 1 2.26 -169.85 169.85 o
0 12 1 3.86 205.73 146.10 o
0 12 2 276.54 256.71 197.67 o
0 12 2 162.38 277.43 179.30 o
0 12 3 5.29 100.79 180.70 o
0 12 3 9.00 655.72 209.31 o
0 12 5 5.87 682.86 266.31 o
0 12 5 10.00 215.68 183.52 o
0 12 6 9000.04 9060.60 290.97 o
0 12 6 5284.56 6495.71 376.60 o
0 12 7 204.89 565.82 207.16 o
0 12 7 348.94 370.65 168.54 o
0 12 7 390.94 1057.89 167.75 o
1 1 -20 599.64 620.38 226.91 o
1 1 -20 1021.23 854.10 296.23 o
1 1 -19 339.58 691.72 265.55 o
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1 1 -18 14671.92 14669.98 274.53 o
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1 1 -18 6807.79 6298.07 304.22 o
1 1 -17 1494.46 1539.46 229.46 o
1 1 -17 2545.18 2443.42 280.19 o
1 1 -16 7257.30 6590.23 214.98 o
1 1 -15 2198.27 2034.13 174.01 o
1 1 -15 1290.76 1245.43 189.63 o
1 1 -14 189.19 232.58 163.32 o
1 1 -14 322.21 448.97 190.17 o
1 1 -13 2633.14 3157.37 143.26 o
1 1 -13 1546.11 1362.25 162.70 o
1 1 -13 2633.14 2739.30 175.13 o
1 1 -12 4295.03 4409.86 162.45 o
1 1 -12 2521.92 2684.07 146.52 o
1 1 -11 3495.82 3794.96 150.34 o
1 1 -10 3069.41 3157.64 121.70 o
1 1 -10 5227.45 5203.60 127.11 o
1 1 -8 40441.22 39385.56 165.07 o
1 1 -8 23745.90 23222.59 135.14 o
1 1 -7 28425.18 28742.23 131.52 o
1 1 -7 15943.25 13485.41 103.30 o
1 1 -6 44656.90 46812.56 137.81 o
1 1 -6 26221.22 26507.33 108.12 o
1 1 -5 54338.35 57540.75 127.82 o
1 1 -5 31905.89 32562.07 99.85 o
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1 1 -1 3775.44 3754.62 25.42 o
1 1 1 4509.07 4865.11 25.47 o
1 1 1 7679.32 8216.94 27.11 o
1 1 2 3806.59 4104.30 31.97 o
1 1 2 2235.12 2385.67 27.55 o
1 1 3 1471.39 1602.22 35.99 o
1 1 4 23012.67 22545.60 69.78 o
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1 1 5 6724.89 7183.94 67.93 o
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1 1 8 4554.76 4657.05 91.89 o
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1 1 12 432.23 859.97 159.63 o
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1 1 13 3402.14 3193.60 163.28 o
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1 1 14 671.71 758.81 175.21 o
1 1 15 191.55 497.68 261.49 o
1 1 15 326.22 290.88 176.46 o
1 1 16 6155.59 5766.75 220.99 o
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1 1 17 9.46 151.15 219.14 o
1 1 17 16.12 516.80 257.20 o
1 1 18 5689.99 5805.42 350.17 o
1 1 18 3341.00 1825.05 436.08 o
1 1 18 6253.59 5899.83 272.75 o
1 1 19 157.56 216.56 257.18 o
1 1 19 268.34 225.72 292.33 o
1 3 -19 3397.76 3653.83 323.70 o
1 3 -19 1995.06 2716.52 339.40 o
1 3 -18 926.68 1208.18 286.93 o
1 3 -18 315.52 71.77 291.37 o
1 3 -17 4812.97 5041.97 269.69 o
1 3 -17 2826.03 2817.08 247.00 o
1 3 -16 338.79 389.29 225.43 o
1 3 -16 576.99 682.99 238.80 o
1 3 -15 143.11 291.67 177.46 o
1 3 -15 243.73 411.83 217.11 o
1 3 -14 477.67 416.94 194.37 o
1 3 -14 280.47 374.31 170.42 o
1 3 -12 92.85 181.81 215.66 o
1 3 -12 54.52 114.06 143.83 o
1 3 -11 2214.42 2291.53 182.11 o
1 3 -10 1801.89 1698.69 118.64 o
1 3 -10 3068.76 3121.06 135.26 o
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1 3 -7 54731.50 54750.32 160.97 o
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1 3 -4 15349.27 14999.78 91.08 o
1 3 -4 26141.07 23777.25 53.62 o
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1 3 -3 345.44 322.42 52.74 o
1 3 -2 2841.35 2409.93 48.11 o
1 3 -2 4839.05 4176.18 42.00 o
1 3 -1 6157.58 6483.97 44.17 o
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1 3 0 88.73 124.51 25.02 o
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1 3 1 2065.04 2284.15 54.24 o
1 3 2 4962.42 5311.96 51.40 o
1 3 2 2913.79 3208.15 48.08 o
1 3 3 13979.41 13706.31 71.36 o
1 3 3 8208.30 7433.04 70.00 o
1 3 4 3829.36 3694.65 18.97 o
1 3 4 2248.49 1932.75 77.70 o
1 3 4 14684.37 14743.44 80.04 o
1 3 5 3036.20 3341.93 80.28 o
1 3 5 5170.90 5804.53 76.31 o
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1 3 6 2414.47 2531.16 83.66 o
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1 5 -13 1317.02 1175.21 214.23 o
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1 5 14 6434.09 6177.37 208.55 o
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1 5 16 628.24 1039.14 263.37 o
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