#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/50/2215054.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_2215054_Fobs
loop_
_publ_author_name
'Wu, Yu'
'Xie, Bin'
'Zou, Like'
'Feng, Jian-Shen'
'Hu, Zongqiu'
_publ_section_title
;
 Bis[2-(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)-4,6-dibromophenolato-\k<i>O</i>]nickel(II)
;
_journal_coeditor_code           CI2430
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2298
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   12.4177
_cell_length_b                   12.4177
_cell_length_c                   33.3894
_exptl_crystal_F_000             3056.00
_reflns_d_resolution_high        0.8108
_[local]_cod_data_source_file    ci2430Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 060220bm in I4(1)/a'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            516.56
_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, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 2 0 24507.15 27100.97 2214.64 o
2 2 0 58133.25 66908.11 4737.10 o
0 4 0 9377.80 9044.67 817.24 o
2 4 0 336.51 394.97 117.02 o
4 4 0 1655.96 1498.63 441.57 o
-4 6 0 165439.59 151895.81 10809.39 o
-2 6 0 223738.14 213145.73 17160.15 o
0 6 0 99289.02 92535.72 6498.26 o
2 6 0 9404.03 9456.15 1498.90 o
4 6 0 5917.12 4969.69 1154.59 o
6 6 0 17464.56 16673.28 2830.86 o
-6 8 0 5478.83 6165.72 1835.56 o
-4 8 0 20832.68 21773.19 1598.17 o
-2 8 0 16469.97 16574.34 1266.45 o
0 8 0 1707.06 2008.26 315.88 o
2 8 0 10904.64 6439.73 890.69 o
4 8 0 19745.98 16333.54 1939.56 o
6 8 0 45669.87 35256.59 5257.99 o
8 8 0 4210.56 5290.80 1207.59 o
-8 10 0 241.49 0.00 1051.02 o
-6 10 0 4678.51 6035.07 1845.18 o
-4 10 0 487.36 580.92 398.17 o
-2 10 0 4597.93 5442.92 594.35 o
0 10 0 97.05 367.61 263.87 o
2 10 0 11665.74 9698.91 1330.68 o
4 10 0 14285.27 13938.24 1803.90 o
6 10 0 3829.78 3537.05 834.00 o
8 10 0 401.14 0.00 636.84 o
10 10 0 1494.01 1515.03 903.91 o
-8 12 0 8523.14 9977.76 1753.79 o
-6 12 0 7740.31 7472.79 2321.14 o
-4 12 0 4030.98 5168.45 959.50 o
-2 12 0 1156.34 1767.17 649.39 o
0 12 0 1380.58 1542.46 707.58 o
2 12 0 568.28 517.11 541.64 o
4 12 0 3123.22 2938.22 799.24 o
6 12 0 306.38 0.00 789.11 o
8 12 0 195.83 0.00 714.07 o
-6 14 0 918.00 2083.76 1389.66 o
-2 14 0 5574.14 4964.57 1541.66 o
0 14 0 1333.05 0.00 917.78 o
2 14 0 2219.91 1411.12 1996.70 o
4 14 0 1001.11 1700.90 1208.07 o
6 14 0 88.18 177.21 699.40 o
-1 2 1 26969.85 30600.31 1632.99 o
1 2 1 2526.64 3620.37 204.13 o
-2 3 1 18146.78 16419.62 832.35 o
0 3 1 1282.30 1694.58 241.04 o
2 3 1 88067.30 97469.84 4874.19 o
-3 4 1 35383.72 34823.57 1785.39 o
-1 4 1 160600.17 165529.22 8816.56 o
1 4 1 2817.84 3084.01 336.79 o
3 4 1 9648.60 8037.87 665.15 o
-4 5 1 775.80 1557.72 323.64 o
-2 5 1 5694.93 6427.34 394.77 o
0 5 1 11990.17 10098.66 580.92 o
2 5 1 935.04 1126.63 128.83 o
4 5 1 1097.36 2264.68 295.80 o
-5 6 1 3049.15 2249.26 207.76 o
-3 6 1 34725.89 32846.87 1693.37 o
-1 6 1 26873.90 29271.79 1500.63 o
1 6 1 793.20 457.90 119.41 o
3 6 1 4488.99 4694.21 301.90 o
5 6 1 30308.31 29781.32 1755.70 o
-6 7 1 2816.49 2893.22 350.16 o
-4 7 1 627.72 801.31 152.48 o
-2 7 1 5211.89 5656.17 479.85 o
0 7 1 53092.67 47401.60 2583.19 o
2 7 1 29862.98 25790.88 1928.34 o
4 7 1 10698.81 9600.26 623.38 o
6 7 1 853.00 961.75 271.38 o
-7 8 1 13299.94 13329.37 1780.08 o
-5 8 1 11932.15 11019.31 805.17 o
-3 8 1 25.91 218.44 128.45 o
-1 8 1 6957.79 6915.58 447.24 o
1 8 1 475.97 889.46 173.59 o
3 8 1 977.80 830.71 172.44 o
5 8 1 3958.58 4235.94 555.06 o
7 8 1 25.90 391.74 351.90 o
-8 9 1 178.70 989.94 450.39 o
-6 9 1 2018.71 3501.52 552.16 o
-4 9 1 276.81 544.48 246.31 o
-2 9 1 362.09 335.90 176.72 o
0 9 1 22794.07 20043.87 1174.27 o
2 9 1 358.14 494.39 320.55 o
4 9 1 2232.05 3053.11 476.10 o
6 9 1 328.86 0.00 303.50 o
8 9 1 1542.14 1689.98 512.08 o
-9 10 1 163.50 0.00 434.54 o
-7 10 1 3246.64 3764.31 634.26 o
-5 10 1 14481.57 15679.61 1336.04 o
-3 10 1 21.90 239.03 205.32 o
-1 10 1 21537.95 23700.24 1903.11 o
1 10 1 780.79 199.74 453.58 o
3 10 1 829.03 1300.85 363.72 o
5 10 1 821.24 573.43 381.85 o
7 10 1 238.06 566.95 396.94 o
9 10 1 473.38 196.36 500.12 o
-10 11 1 452.36 1129.82 662.71 o
-8 11 1 8.45 251.32 454.64 o
-6 11 1 257.36 57.88 388.95 o
-4 11 1 9.97 0.00 253.30 o
-2 11 1 913.06 1377.07 278.90 o
0 11 1 2991.00 1414.89 617.23 o
2 11 1 881.70 803.82 425.93 o
4 11 1 11.58 0.00 343.21 o
6 11 1 2992.53 4096.56 663.13 o
8 11 1 4789.25 4637.99 1624.63 o
10 11 1 194.26 0.00 721.09 o
-9 12 1 150.32 710.74 644.92 o
-7 12 1 582.71 1161.37 521.31 o
-5 12 1 2741.04 3664.67 615.67 o
-3 12 1 38.75 240.85 308.91 o
-1 12 1 45.25 193.33 375.76 o
1 12 1 4677.61 6440.30 794.39 o
3 12 1 1224.27 349.56 380.09 o
5 12 1 1311.49 1291.08 489.83 o
7 12 1 4.51 0.00 406.97 o
9 12 1 0.57 16.47 544.14 o
-8 13 1 109.69 814.79 619.16 o
-6 13 1 20.07 657.18 573.07 o
-4 13 1 911.26 1374.89 753.61 o
-2 13 1 152.68 91.30 1064.25 o
0 13 1 367.23 495.26 348.93 o
2 13 1 868.64 832.34 436.11 o
4 13 1 120.82 109.97 423.10 o
6 13 1 1388.31 1485.45 538.66 o
8 13 1 261.36 520.73 521.93 o
-5 14 1 311.97 0.00 1041.88 o
-1 14 1 183.92 1951.05 804.47 o
1 14 1 1664.55 1357.14 491.66 o
3 14 1 2.59 0.00 422.45 o
5 14 1 6.08 0.00 384.77 o
-2 15 1 114.26 0.00 901.91 o
0 15 1 72.04 319.62 675.00 o
2 15 1 88.72 645.18 470.96 o
0 2 2 16821.52 17260.83 994.11 o
2 2 2 72489.84 79141.03 4617.70 o
-1 3 2 95234.80 103036.05 5092.31 o
1 3 2 13348.42 12820.59 952.93 o
3 3 2 1147.96 1749.88 206.12 o
-2 4 2 80771.41 72180.41 3868.20 o
0 4 2 16731.49 17230.56 935.42 o
2 4 2 474.39 482.32 87.23 o
4 4 2 11442.63 11703.49 628.34 o
-3 5 2 19.34 201.97 101.45 o
-1 5 2 4408.23 4342.67 547.92 o
1 5 2 102030.54 97942.70 4908.12 o
3 5 2 46974.88 43000.26 2183.44 o
5 5 2 980.66 835.71 157.77 o
-4 6 2 30831.97 31784.48 1630.50 o
-2 6 2 4746.03 7562.95 663.89 o
0 6 2 29.65 306.32 106.99 o
2 6 2 47707.42 47275.77 2394.33 o
4 6 2 29315.96 31321.86 1709.60 o
6 6 2 15863.52 14831.21 1492.27 o
-5 7 2 31.61 170.20 157.99 o
-3 7 2 3285.79 4005.79 321.82 o
-1 7 2 30371.17 26704.88 1497.93 o
1 7 2 1541.85 1493.68 180.35 o
3 7 2 9987.23 10206.01 575.49 o
5 7 2 24256.58 23338.26 1608.54 o
7 7 2 603.61 897.34 375.12 o
-6 8 2 1341.61 1723.75 433.81 o
-4 8 2 174.92 70.12 204.29 o
-2 8 2 6037.72 7240.90 642.46 o
0 8 2 7433.40 6993.94 586.59 o
2 8 2 38238.74 34429.06 1753.02 o
4 8 2 3836.04 3075.57 563.79 o
6 8 2 5270.25 5036.28 1191.88 o
8 8 2 717.35 1433.56 457.12 o
-7 9 2 387.80 494.63 376.97 o
-5 9 2 962.04 1303.78 331.97 o
-3 9 2 6794.80 6430.72 1141.56 o
-1 9 2 6862.02 7406.57 592.30 o
1 9 2 1120.63 1298.01 203.94 o
3 9 2 306.85 0.00 217.10 o
5 9 2 1791.16 1993.63 431.80 o
7 9 2 9028.39 9814.05 1018.14 o
9 9 2 607.48 278.94 446.33 o
-8 10 2 760.87 1060.74 502.91 o
-6 10 2 920.54 1249.63 425.20 o
-4 10 2 4927.73 4617.74 527.96 o
-2 10 2 172.97 401.36 184.57 o
0 10 2 425.75 270.89 177.56 o
2 10 2 173.99 488.57 304.90 o
4 10 2 2958.83 2818.49 738.93 o
6 10 2 141.95 0.00 343.98 o
8 10 2 5949.34 6478.31 853.29 o
10 10 2 91.22 0.00 518.82 o
-9 11 2 393.07 468.89 576.78 o
-7 11 2 129.55 0.00 401.06 o
-5 11 2 34.04 288.94 366.10 o
-3 11 2 4139.63 5316.92 685.43 o
-1 11 2 584.90 532.93 252.29 o
1 11 2 871.74 662.16 381.16 o
3 11 2 3749.27 4234.43 606.92 o
5 11 2 1025.77 1666.19 477.41 o
7 11 2 298.22 0.00 420.26 o
9 11 2 38.04 376.44 554.45 o
-8 12 2 3042.83 4663.29 779.68 o
-6 12 2 4251.55 3970.95 675.51 o
-4 12 2 13.66 198.90 305.51 o
-2 12 2 321.01 1320.96 519.25 o
0 12 2 712.32 265.64 264.66 o
2 12 2 65.37 314.96 364.11 o
4 12 2 737.02 295.23 388.08 o
6 12 2 34.14 0.00 424.72 o
8 12 2 222.95 789.98 514.46 o
-7 13 2 2.72 0.00 608.31 o
-5 13 2 991.01 823.65 856.94 o
-3 13 2 21.29 0.00 611.97 o
-1 13 2 45.20 45.84 586.52 o
1 13 2 1269.15 2461.47 533.02 o
3 13 2 67.72 67.88 412.25 o
5 13 2 233.04 170.88 437.29 o
7 13 2 222.14 0.00 445.11 o
-6 14 2 1069.51 899.83 1510.39 o
-2 14 2 2166.17 1518.99 755.78 o
0 14 2 1273.06 1244.70 780.04 o
2 14 2 128.92 653.08 440.61 o
4 14 2 343.01 395.10 460.50 o
6 14 2 27.91 499.51 444.14 o
-1 15 2 139.31 0.00 1066.89 o
1 15 2 62.91 779.14 772.04 o
3 15 2 61.46 442.61 445.37 o
0 1 3 36209.68 41308.54 2386.30 o
1 2 3 7791.08 9284.96 599.43 o
-2 3 3 38117.30 36746.39 1852.64 o
0 3 3 71747.29 83445.12 4466.89 o
2 3 3 53913.01 55323.37 3263.50 o
-1 4 3 366.39 1611.67 509.33 o
1 4 3 114251.84 116841.76 5845.89 o
3 4 3 123847.37 122371.81 6575.08 o
-4 5 3 11626.05 9840.45 533.63 o
-2 5 3 5751.73 6148.45 565.13 o
0 5 3 17249.78 16886.88 943.18 o
2 5 3 134372.55 131466.50 6582.80 o
4 5 3 9450.13 13485.46 787.42 o
-5 6 3 4746.90 5549.51 432.50 o
-3 6 3 147.47 200.87 139.71 o
-1 6 3 8540.53 8922.65 588.36 o
1 6 3 39065.25 38360.64 1918.21 o
3 6 3 4810.23 4301.53 310.14 o
5 6 3 9856.70 9967.55 1079.77 o
-6 7 3 2250.51 1778.84 458.75 o
-4 7 3 1325.15 1327.22 177.03 o
-2 7 3 11214.96 12454.41 1086.87 o
0 7 3 8965.53 8965.94 1118.01 o
2 7 3 30704.65 28516.66 1460.93 o
4 7 3 2335.89 2790.54 487.03 o
6 7 3 2312.80 2871.27 400.49 o
-7 8 3 17708.81 17043.76 1487.61 o
-5 8 3 4983.34 6062.69 521.05 o
-3 8 3 1426.50 1168.89 313.84 o
-1 8 3 2375.72 3474.69 578.96 o
1 8 3 4.35 78.65 140.07 o
3 8 3 345.83 264.93 189.96 o
5 8 3 599.14 205.73 240.06 o
7 8 3 4453.63 5202.56 674.49 o
-8 9 3 11588.62 11918.58 1316.16 o
-6 9 3 986.29 1416.27 358.05 o
-4 9 3 6907.76 7626.17 692.46 o
-2 9 3 3369.61 3115.94 312.78 o
0 9 3 34.04 283.45 143.35 o
2 9 3 13682.20 11843.91 825.58 o
4 9 3 1539.34 1028.79 353.04 o
6 9 3 18.69 0.00 371.17 o
8 9 3 3601.96 4568.46 711.44 o
-9 10 3 323.89 428.53 564.32 o
-7 10 3 2274.50 2233.20 533.94 o
-5 10 3 2264.01 2698.13 502.67 o
-3 10 3 451.38 227.96 290.30 o
-1 10 3 19107.14 15858.79 1062.44 o
1 10 3 15232.00 13120.50 921.56 o
3 10 3 236.03 453.79 332.15 o
5 10 3 76.81 222.17 338.74 o
7 10 3 523.68 267.48 442.03 o
9 10 3 995.62 1265.18 534.35 o
-10 11 3 1250.95 1386.66 726.78 o
-8 11 3 6.41 0.00 464.56 o
-6 11 3 95.35 214.50 381.65 o
-4 11 3 538.28 1030.89 336.96 o
-2 11 3 4039.20 3685.36 419.20 o
0 11 3 1008.03 1082.29 283.07 o
2 11 3 59.44 415.13 338.32 o
4 11 3 908.64 496.75 373.87 o
6 11 3 4.57 0.00 399.18 o
8 11 3 2663.29 2592.25 783.43 o
10 11 3 30.44 597.25 637.59 o
-9 12 3 7.76 105.83 613.45 o
-7 12 3 235.89 108.35 465.76 o
-5 12 3 309.31 840.94 520.32 o
-3 12 3 836.54 1232.98 387.13 o
-1 12 3 637.09 394.49 483.79 o
1 12 3 882.05 552.59 363.69 o
3 12 3 731.62 452.49 488.78 o
5 12 3 70.34 0.00 381.99 o
7 12 3 524.92 303.30 491.63 o
9 12 3 56.17 174.35 539.05 o
-8 13 3 2.71 113.02 599.40 o
-6 13 3 240.74 363.08 569.37 o
-4 13 3 1708.54 72.15 886.99 o
-2 13 3 943.97 2192.50 778.36 o
0 13 3 3.69 169.25 438.19 o
2 13 3 1287.60 1326.92 484.54 o
4 13 3 603.85 800.63 463.56 o
6 13 3 1449.53 1091.29 830.09 o
8 13 3 902.61 1100.33 552.37 o
-5 14 3 1.73 1034.19 1197.25 o
-3 14 3 2.14 1002.44 905.75 o
-1 14 3 669.92 0.00 651.47 o
1 14 3 522.46 399.58 515.93 o
3 14 3 23.08 179.06 434.61 o
5 14 3 229.69 288.24 455.69 o
-2 15 3 86.12 0.00 806.18 o
0 15 3 1.90 679.55 780.45 o
2 15 3 29.77 149.74 516.51 o
0 2 4 30499.48 37516.26 2160.02 o
2 2 4 142224.19 158803.94 8506.59 o
-1 3 4 133758.44 141397.14 7562.62 o
1 3 4 81394.59 76741.98 4099.78 o
3 3 4 70178.29 70622.57 3809.28 o
-2 4 4 39466.52 42712.48 2167.48 o
0 4 4 17171.83 18582.93 942.92 o
2 4 4 10940.93 10712.03 635.08 o
4 4 4 444.07 524.09 165.73 o
-3 5 4 1987.21 2336.62 197.63 o
-1 5 4 26054.46 24256.27 1450.75 o
3 5 4 15465.74 9376.32 833.35 o
5 5 4 8453.20 9238.04 581.54 o
-4 6 4 3340.86 3355.74 281.24 o
-2 6 4 69692.10 68282.16 3460.60 o
0 6 4 10778.01 11223.54 618.30 o
2 6 4 1008.84 1106.65 177.41 o
4 6 4 20659.32 20018.30 1143.45 o
6 6 4 26196.77 25797.45 1597.39 o
-5 7 4 8368.73 9559.68 628.90 o
-3 7 4 2634.56 2627.21 325.16 o
-1 7 4 10483.26 6814.71 544.10 o
1 7 4 86.40 194.70 123.62 o
3 7 4 9461.17 10531.13 662.81 o
5 7 4 9768.89 9105.49 1791.24 o
7 7 4 778.64 1712.13 740.50 o
-6 8 4 8696.64 8703.70 786.64 o
-4 8 4 7144.06 7225.89 770.13 o
-2 8 4 32452.72 34068.43 1745.49 o
0 8 4 37297.52 36255.30 1997.99 o
2 8 4 5434.24 5738.39 479.92 o
4 8 4 33331.95 32905.40 2191.32 o
6 8 4 5419.72 4564.57 519.67 o
8 8 4 364.90 0.00 460.31 o
-7 9 4 1164.92 1711.49 629.72 o
-5 9 4 645.59 713.85 302.83 o
-3 9 4 33522.29 31457.65 1790.58 o
-1 9 4 1230.93 1167.12 245.58 o
1 9 4 14511.21 11997.43 828.66 o
3 9 4 12.65 0.00 237.56 o
5 9 4 17.72 497.09 329.50 o
7 9 4 5221.68 4598.77 896.26 o
9 9 4 3299.18 3528.88 644.02 o
-8 10 4 1.43 152.06 441.94 o
-6 10 4 1743.07 2216.34 488.21 o
-4 10 4 17.17 169.60 278.15 o
-2 10 4 247.11 452.78 184.88 o
0 10 4 5198.89 4782.77 544.93 o
2 10 4 165.09 0.00 234.56 o
4 10 4 5033.18 5556.56 692.09 o
6 10 4 2391.11 2588.11 551.74 o
8 10 4 118.41 0.00 406.16 o
10 10 4 2824.13 3577.36 764.40 o
-9 11 4 596.97 797.50 555.58 o
-7 11 4 40.09 110.45 436.11 o
-5 11 4 492.60 594.70 319.59 o
-3 11 4 3210.54 3740.75 489.02 o
-1 11 4 651.57 552.79 271.26 o
1 11 4 16.46 0.00 341.10 o
3 11 4 3026.73 2290.42 638.26 o
5 11 4 680.57 533.76 401.10 o
7 11 4 985.51 650.18 467.10 o
9 11 4 186.07 10.66 508.13 o
-8 12 4 1259.97 791.19 577.08 o
-6 12 4 2866.09 3609.41 634.04 o
-4 12 4 2632.47 1959.67 495.44 o
-2 12 4 42.34 60.94 392.90 o
0 12 4 2166.69 2469.65 459.64 o
2 12 4 328.62 6.04 350.66 o
4 12 4 2744.35 2745.04 559.61 o
6 12 4 1899.45 2632.32 586.76 o
8 12 4 65.66 296.44 504.49 o
-7 13 4 13.63 267.94 668.13 o
-5 13 4 1614.07 1756.84 658.10 o
-3 13 4 2.45 0.00 565.35 o
-1 13 4 12.53 350.14 798.97 o
1 13 4 188.25 261.26 369.49 o
3 13 4 555.57 1336.44 549.46 o
5 13 4 1.16 160.45 454.77 o
7 13 4 997.72 1507.54 548.60 o
-6 14 4 800.26 411.27 1154.92 o
-2 14 4 981.81 3131.90 1221.78 o
0 14 4 1328.05 1003.30 528.79 o
2 14 4 1319.90 1326.47 507.69 o
4 14 4 240.16 0.00 419.02 o
6 14 4 85.82 1178.10 476.69 o
-1 15 4 117.75 154.89 894.69 o
1 15 4 165.55 253.73 805.15 o
0 1 5 1095.41 1739.17 528.58 o
-2 3 5 31025.75 30132.74 1635.97 o
0 3 5 187357.63 195690.69 10401.56 o
2 3 5 32974.95 32096.46 1895.01 o
-3 4 5 44497.89 42507.82 2141.94 o
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