#------------------------------------------------------------------------------
#$Date: 2016-04-03 00:10:02 +0300 (Sun, 03 Apr 2016) $
#$Revision: 180973 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/53/2205304.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_2205304_Fobs
loop_
_publ_author_name
'Zhang, Shu-Hua'
'Jiang, Yi-Min'
'Liu, Zheng'
'Yu, Kai-Bei'
_publ_section_title
;
 Aqua{2-[(<i>E</i>)-(3,5-dibromo-2-oxidophenyl)methyleneamino]ethanesulfonato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 ethanol solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m446
_journal_page_last               m448
_journal_volume                  61
_journal_year                    2005
_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                 113.820
_cell_angle_gamma                90.000
_cell_length_a                   18.7250
_cell_length_b                   19.6230
_cell_length_c                   15.6470
_exptl_crystal_F_000             2752.00
_reflns_d_resolution_high        0.8331
_cod_data_source_file            lh6357Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' C:\XSCANS\Y1591 in     C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            804.32
_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
2 0 0 8000.58 8208.23 134.38 o
4 0 0 15493.31 15677.55 263.35 o
6 0 0 3592.89 4317.91 294.28 o
8 0 0 1497.76 1411.75 374.33 o
10 0 0 18119.83 18694.63 584.21 o
12 0 0 11093.37 12344.33 647.73 o
14 0 0 191.51 272.66 689.67 o
16 0 0 8571.09 8335.77 856.05 o
18 0 0 3782.39 5508.24 967.95 o
20 0 0 10298.95 10085.30 1155.66 o
1 1 0 322.66 534.79 64.18 o
3 1 0 34777.88 34593.30 287.64 o
5 1 0 18898.82 19178.05 333.16 o
7 1 0 10122.16 10751.02 385.69 o
9 1 0 1936.12 2620.39 427.82 o
11 1 0 8011.20 8332.45 551.22 o
13 1 0 2589.76 2866.34 647.07 o
15 1 0 94.20 149.69 753.81 o
17 1 0 7.28 197.81 882.11 o
19 1 0 38.33 791.23 1026.46 o
0 2 0 294916.28 295263.25 2903.70 o
2 2 0 9278.92 9266.23 161.15 o
4 2 0 200255.41 204955.47 754.60 o
6 2 0 18178.77 19527.32 381.10 o
8 2 0 554.68 914.28 384.96 o
10 2 0 51.86 203.15 449.08 o
12 2 0 12888.92 12833.98 658.56 o
14 2 0 35.13 352.85 700.35 o
16 2 0 4068.52 3642.06 850.35 o
18 2 0 1532.55 1609.39 978.47 o
20 2 0 7909.63 5932.40 1128.71 o
1 3 0 38227.13 39870.51 266.82 o
3 3 0 3712.08 3982.63 192.71 o
5 3 0 2709.62 2722.99 256.78 o
7 3 0 42216.90 40640.72 538.79 o
9 3 0 9436.52 9427.79 465.77 o
11 3 0 18505.05 17243.54 626.94 o
13 3 0 2880.09 3256.81 679.17 o
15 3 0 25.87 -561.35 769.85 o
17 3 0 24.55 -224.54 882.12 o
19 3 0 5.43 -620.15 1026.46 o
0 4 0 32494.06 33713.42 281.53 o
2 4 0 7571.82 7916.66 209.04 o
4 4 0 16462.52 15714.92 306.03 o
6 4 0 153.70 139.00 299.39 o
8 4 0 7145.14 7851.73 433.53 o
10 4 0 1674.82 2074.76 497.30 o
12 4 0 1297.97 1304.65 604.20 o
14 4 0 205.06 502.55 700.36 o
16 4 0 966.27 935.66 834.07 o
18 4 0 366.67 288.70 973.03 o
20 4 0 1897.43 2176.19 1106.81 o
1 5 0 33853.44 33678.28 329.49 o
3 5 0 9771.35 10092.37 267.99 o
5 5 0 1514.77 2320.96 299.48 o
7 5 0 85837.22 83172.08 732.10 o
9 5 0 1143.64 1705.69 459.84 o
11 5 0 32527.69 28965.04 724.53 o
13 5 0 5785.21 5135.39 711.47 o
15 5 0 76.95 -64.15 775.20 o
17 5 0 326.13 855.41 903.52 o
19 5 0 28.03 176.42 1037.15 o
0 6 0 2351.25 2412.60 213.98 o
2 6 0 1788.63 2123.35 235.33 o
4 6 0 11633.66 12015.29 332.27 o
6 6 0 14210.59 15252.80 439.47 o
8 6 0 13399.12 13396.88 498.16 o
10 6 0 3132.67 3241.03 524.13 o
12 6 0 15538.19 15910.22 722.95 o
14 6 0 602.16 427.72 973.05 o
16 6 0 51.69 64.15 850.04 o
18 6 0 320.79 497.20 999.75 o
1 7 0 2169.98 2904.36 256.74 o
3 7 0 161289.16 160942.03 827.81 o
5 7 0 11424.20 10869.11 396.41 o
7 7 0 30242.15 30493.08 569.26 o
9 7 0 536.57 641.58 481.19 o
11 7 0 24936.65 22892.17 739.84 o
13 7 0 13640.78 13865.38 786.95 o
15 7 0 2913.67 2796.77 807.48 o
17 7 0 3342.95 3625.68 967.92 o
19 7 0 3.21 42.77 1074.58 o
0 8 0 131358.47 138939.33 767.71 o
2 8 0 23235.34 23514.34 418.84 o
4 8 0 43543.64 44543.87 544.01 o
6 8 0 9115.41 8592.41 438.99 o
8 8 0 1031.85 1181.66 465.18 o
10 8 0 3453.25 3487.08 572.27 o
12 8 0 9224.50 9921.17 727.77 o
14 8 0 297.78 0.00 775.21 o
16 8 0 572.96 411.67 887.50 o
18 8 0 917.16 673.66 1058.61 o
1 9 0 28778.70 29073.66 467.46 o
3 9 0 7332.45 7889.77 374.68 o
5 9 0 2672.02 2273.02 417.17 o
7 9 0 58685.44 57477.61 759.69 o
9 9 0 1607.91 2529.21 545.41 o
11 9 0 1483.60 2074.63 636.29 o
13 9 0 1824.78 1400.93 753.94 o
15 9 0 5632.89 4664.11 882.54 o
17 9 0 8189.78 7141.74 1037.83 o
19 9 0 7.46 -646.88 1176.15 o
0 10 0 4185.80 4103.23 358.43 o
2 10 0 636.34 1058.64 363.57 o
4 10 0 36524.61 36740.13 596.57 o
6 10 0 5401.30 5440.92 481.50 o
8 10 0 57.23 85.54 518.58 o
10 10 0 10082.41 10714.57 674.34 o
12 10 0 1270.91 1347.39 711.13 o
14 10 0 311.73 791.25 834.02 o
16 10 0 381.74 -42.77 956.99 o
18 10 0 592.03 -197.82 1096.01 o
1 11 0 1112.51 2261.78 395.68 o
3 11 0 58538.68 56196.95 700.64 o
5 11 0 344.46 342.17 454.44 o
7 11 0 4444.43 4894.31 556.29 o
9 11 0 14319.42 14381.99 690.72 o
11 11 0 1083.21 1229.74 700.42 o
13 11 0 3883.53 3593.86 834.29 o
15 11 0 1329.53 1181.63 935.68 o
17 11 0 3655.82 4582.93 1069.53 o
0 12 0 23105.20 24705.84 552.36 o
2 12 0 353.01 352.86 417.02 o
4 12 0 32820.89 32885.28 649.55 o
6 12 0 12343.52 13486.42 610.34 o
8 12 0 385.31 -224.55 614.83 o
10 12 0 320.69 411.67 689.67 o
12 12 0 352.16 -58.81 775.22 o
14 12 0 1005.02 1021.20 887.54 o
16 12 0 1421.38 1951.56 1015.88 o
1 13 0 2994.66 2887.99 465.29 o
3 13 0 14680.54 14470.79 589.11 o
5 13 0 2505.17 2973.31 577.55 o
7 13 0 150.59 165.73 620.16 o
9 13 0 2588.28 3481.23 689.83 o
11 13 0 849.83 1224.36 753.87 o
13 13 0 915.92 1058.62 871.49 o
15 13 0 1184.40 1192.30 999.82 o
17 13 0 1940.05 2646.72 1133.55 o
0 14 0 15360.05 16329.39 605.19 o
2 14 0 5084.01 5119.24 540.27 o
4 14 0 7296.29 7051.90 588.55 o
6 14 0 3534.78 3593.94 615.03 o
8 14 0 16608.15 17092.78 781.81 o
10 14 0 197.70 -53.46 743.13 o
12 14 0 3286.85 4598.98 887.71 o
14 14 0 393.25 320.78 983.72 o
16 14 0 449.57 577.40 1085.30 o
1 15 0 6995.24 7212.07 599.22 o
3 15 0 2435.85 3026.70 593.58 o
5 15 0 244.58 427.70 636.21 o
7 15 0 1859.95 1636.22 679.08 o
9 15 0 1039.91 1491.72 769.92 o
11 15 0 3566.58 4481.44 866.34 o
13 15 0 282.52 310.08 956.98 o
15 15 0 13.43 149.69 1069.23 o
0 16 0 1878.75 2192.34 577.49 o
2 16 0 833.78 823.38 609.51 o
4 16 0 31662.81 30466.43 825.88 o
6 16 0 132.68 -384.93 689.66 o
8 16 0 4250.31 4219.73 786.18 o
10 16 0 6092.67 6333.13 871.87 o
12 16 0 4.69 85.54 919.54 o
14 16 0 434.58 187.12 1053.23 o
1 17 0 560.66 -58.81 625.53 o
3 17 0 116.83 165.73 646.89 o
5 17 0 1041.73 791.31 721.80 o
7 17 0 9468.32 8994.42 824.00 o
9 17 0 643.37 545.34 866.12 o
11 17 0 9.83 326.12 924.88 o
13 17 0 371.15 64.16 1058.57 o
0 18 0 19576.49 20362.72 830.15 o
2 18 0 947.17 1411.50 705.75 o
4 18 0 1118.93 646.95 732.50 o
6 18 0 2369.03 2395.57 796.74 o
8 18 0 5735.34 6322.17 887.89 o
10 18 0 57.59 -187.12 935.58 o
12 18 0 187.04 331.47 1042.51 o
1 19 0 70.64 80.19 721.73 o
3 19 0 3812.61 3486.84 786.14 o
5 19 0 864.87 775.25 818.02 o
7 19 0 611.66 213.86 866.12 o
9 19 0 6402.05 6343.73 1005.58 o
11 19 0 916.68 823.36 1026.53 o
0 20 0 4655.26 4658.32 807.58 o
2 20 0 4836.05 4460.49 839.68 o
4 20 0 1114.95 882.20 828.73 o
6 20 0 346.37 374.24 914.22 o
8 20 0 1200.88 577.44 989.13 o
10 20 0 79.45 -181.77 1031.81 o
1 21 0 1936.48 919.68 860.86 o
3 21 0 3281.93 3941.14 903.74 o
5 21 0 1101.05 1363.38 935.66 o
7 21 0 31.53 481.15 956.96 o
9 21 0 66.34 -96.23 1026.46 o
0 22 0 439.05 561.36 892.84 o
2 22 0 135.29 -310.08 919.55 o
4 22 0 482.44 940.96 908.88 o
6 22 0 488.23 1160.16 1010.46 o
1 23 0 3438.46 3422.42 978.60 o
3 23 0 912.96 1390.09 978.41 o
-19 1 1 4806.63 3829.31 1016.16 o
-17 1 1 1375.86 1395.51 828.75 o
-15 1 1 8253.75 7940.13 759.77 o
-13 1 1 5679.13 6323.19 641.95 o
-11 1 1 8925.52 9623.72 540.60 o
-9 1 1 119.63 368.89 400.97 o
-7 1 1 98796.10 101604.53 703.66 o
-5 1 1 432327.31 453927.47 4991.60 o
-3 1 1 863.98 962.70 133.71 o
-1 1 1 47356.75 50164.88 228.53 o
1 1 1 38648.47 39551.22 219.33 o
3 1 1 18296.65 17781.60 252.95 o
5 1 1 8218.28 8415.61 305.34 o
7 1 1 161.27 101.58 342.16 o
9 1 1 14166.43 12959.02 525.00 o
11 1 1 2.20 203.15 534.61 o
13 1 1 84629.89 77484.42 1105.69 o
15 1 1 794.74 759.21 796.63 o
17 1 1 7773.62 7660.67 952.23 o
19 1 1 74.19 -10.69 1047.85 o
-20 2 1 50.28 96.23 1053.19 o
-18 2 1 3348.76 3176.50 941.18 o
-16 2 1 3694.72 2898.60 807.54 o
-14 2 1 19320.80 17742.15 782.11 o
-12 2 1 1962.38 2523.98 577.52 o
-10 2 1 2834.45 3369.44 459.96 o
-8 2 1 120.84 668.28 368.89 o
-6 2 1 7601.39 8044.21 310.63 o
-4 2 1 85175.16 90700.21 500.29 o
-2 2 1 797.15 877.14 123.01 o
0 2 1 103.94 84.47 71.18 o
2 2 1 2274.98 2483.01 144.49 o
4 2 1 8177.81 7903.55 246.48 o
6 2 1 22958.27 21827.99 418.94 o
8 2 1 19.36 -240.58 395.62 o
10 2 1 3846.54 4824.66 518.84 o
12 2 1 1768.66 1764.58 625.62 o
14 2 1 8928.40 8566.69 797.27 o
16 2 1 186.11 171.08 850.05 o
18 2 1 586.58 556.03 1010.47 o
-19 3 1 5976.49 5616.12 1026.95 o
-17 3 1 815.00 1630.69 855.44 o
-15 3 1 2543.54 3149.66 759.34 o
-13 3 1 271.05 556.02 860.76 o
-11 3 1 21443.55 20157.10 616.51 o
-9 3 1 8300.50 8848.57 449.65 o
-7 3 1 5978.40 7038.37 353.26 o
-5 3 1 4420.28 4854.49 272.96 o
-3 3 1 98528.75 98517.11 498.04 o
-1 3 1 27375.04 29324.06 243.69 o
1 3 1 10057.78 9750.38 177.18 o
3 3 1 4424.81 4475.43 214.14 o
5 3 1 4969.10 4929.27 283.66 o
7 3 1 59439.66 57029.59 626.52 o
9 3 1 6505.41 6539.00 476.24 o
11 3 1 440.66 1181.56 550.68 o
13 3 1 52426.49 47226.12 978.28 o
15 3 1 72.02 245.92 1069.24 o
17 3 1 6196.82 5594.95 957.45 o
19 3 1 472.51 566.71 1063.92 o
-20 4 1 340.86 240.58 1053.22 o
-18 4 1 9589.13 10053.35 1000.52 o
-16 4 1 5984.64 6360.03 845.15 o
-14 4 1 32868.28 31562.29 885.07 o
-12 4 1 1624.43 1689.70 588.19 o
-10 4 1 9455.01 9656.98 524.60 o
-8 4 1 3575.09 4204.57 401.20 o
-6 4 1 100.31 240.58 288.70 o
-4 4 1 34976.66 35423.80 377.77 o
-2 4 1 7249.54 8044.73 209.02 o
0 4 1 24524.68 24497.74 183.10 o
2 4 1 324339.75 322832.03 3832.52 o
4 4 1 777.35 957.14 229.93 o
6 4 1 7464.19 7521.77 353.34 o
8 4 1 4849.06 4991.61 449.41 o
10 4 1 26706.83 24696.89 665.16 o
12 4 1 56.09 -181.77 625.50 o
14 4 1 5609.89 5600.44 780.96 o
16 4 1 272.54 26.73 871.44 o
18 4 1 203.30 -181.77 1026.48 o
-19 5 1 392.75 678.98 1010.45 o
-17 5 1 2405.35 2785.92 887.64 o
-15 5 1 9916.00 8508.38 802.68 o
-13 5 1 115.10 347.50 630.85 o
-11 5 1 1606.49 1866.17 534.72 o
-9 5 1 81.87 -117.62 438.39 o
-7 5 1 23141.11 24579.18 488.47 o
-5 5 1 49970.44 51595.15 513.36 o
-3 5 1 27413.68 25041.09 339.27 o
-1 5 1 81.70 320.78 181.77 o
1 5 1 37495.40 39806.54 356.67 o
3 5 1 61526.17 61805.35 488.28 o
5 5 1 527.28 577.44 310.11 o
7 5 1 135.14 256.62 390.28 o
9 5 1 12590.90 11899.13 551.58 o
11 5 1 2474.74 1481.30 588.24 o
13 5 1 126.10 -294.04 695.01 o
15 5 1 4382.00 3401.49 866.42 o
17 5 1 6284.45 6028.20 1000.24 o
19 5 1 131.60 801.93 1106.66 o
-20 6 1 318.24 101.58 1085.29 o
-18 6 1 18686.33 16721.23 1086.91 o
-16 6 1 2894.03 2112.27 850.26 o
-14 6 1 11457.24 11544.69 776.07 o
-12 6 1 1821.74 2465.08 614.93 o
-10 6 1 26865.69 26077.43 649.12 o
-8 6 1 201.33 352.86 400.97 o
-6 6 1 2538.62 3407.06 363.70 o
-4 6 1 25445.74 26328.91 403.16 o
-2 6 1 55232.08 56941.77 471.44 o
0 6 1 1091.92 1100.26 145.55 o
2 6 1 53597.72 51989.95 465.50 o
4 6 1 405.03 641.59 283.37 o
6 6 1 219988.36 208927.50 1085.34 o
8 6 1 1185.65 1053.36 443.80 o
10 6 1 9854.20 11299.06 599.48 o
12 6 1 3917.03 3775.93 684.59 o
14 6 1 5536.71 5841.02 807.69 o
16 6 1 140.77 727.08 903.51 o
18 6 1 323.47 304.74 1047.87 o
-19 7 1 129.26 588.08 1053.20 o
-17 7 1 963.56 828.72 908.92 o
-15 7 1 243.20 598.78 780.55 o
-13 7 1 441.10 1374.02 689.68 o
-11 7 1 13672.05 13611.44 642.55 o
-9 7 1 24.78 192.46 465.12 o
-7 7 1 18910.95 17699.27 498.65 o
-5 7 1 1942.04 2149.90 336.93 o
-3 7 1 250.93 144.35 267.32 o
-1 7 1 33979.22 35161.74 420.13 o
1 7 1 32845.34 32912.68 409.19 o
3 7 1 92.33 53.46 272.66 o
5 7 1 17194.15 16299.15 439.65 o
7 7 1 2036.38 2550.86 438.51 o
9 7 1 1611.31 1679.03 518.68 o
11 7 1 8390.29 9032.55 663.53 o
13 7 1 4756.82 4578.41 754.15 o
15 7 1 1340.70 1128.17 871.52 o
17 7 1 437.35 529.29 994.42 o
19 7 1 23.18 272.65 1122.69 o
-18 8 1 12839.10 11859.05 1081.01 o
-16 8 1 458.30 748.49 850.07 o
-14 8 1 11068.64 11650.75 813.47 o
-12 8 1 1007.18 1267.17 657.65 o
-10 8 1 6529.86 6794.89 588.53 o
-8 8 1 156.10 342.16 459.78 o
-6 8 1 8531.92 8902.43 438.97 o
-4 8 1 41.53 -58.81 310.08 o
-2 8 1 60572.62 63910.25 584.05 o
0 8 1 66.75 77.52 189.02 o
2 8 1 31119.38 31895.54 462.41 o
4 8 1 440.02 523.96 331.49 o
6 8 1 65391.86 64249.76 728.58 o
8 8 1 688.55 540.01 486.54 o
10 8 1 30205.57 26553.04 761.72 o
12 8 1 274.39 497.21 700.36 o
14 8 1 9655.24 10171.87 872.18 o
16 8 1 1144.81 1261.81 930.32 o
18 8 1 978.59 523.96 1101.39 o
-19 9 1 115.95 -245.92 1085.28 o
-17 9 1 478.79 705.72 951.65 o
-15 9 1 773.77 1106.73 839.40 o
-13 9 1 6.01 -534.61 727.08 o
-11 9 1 2810.70 3197.97 620.34 o
-9 9 1 1196.24 1973.01 545.39 o
-7 9 1 7769.71 8413.06 503.07 o
-5 9 1 26418.19 26618.41 536.77 o
-3 9 1 32245.66 33845.67 515.99 o
-1 9 1 5050.89 5152.88 331.75 o
1 9 1 4543.57 5029.31 342.42 o
3 9 1 8329.73 8377.92 385.44 o
5 9 1 342.34 336.82 411.67 o
7 9 1 66.69 133.65 481.16 o
9 9 1 1115.38 1817.92 572.11 o
11 9 1 1126.04 1219.06 657.65 o
13 9 1 6516.64 7168.16 813.10 o
15 9 1 1496.39 1940.90 919.65 o
17 9 1 858.45 999.80 1042.57 o
-18 10 1 5851.35 5899.44 1080.40 o
-16 10 1 9422.20 9550.30 1005.86 o
-14 10 1 1906.11 1908.90 807.41 o
-12 10 1 449.80 336.82 695.03 o
-10 10 1 12274.52 12858.73 685.23 o
-8 10 1 1982.34 2203.14 524.05 o
-6 10 1 5297.33 5446.27 476.15 o
-4 10 1 27.33 -235.23 384.92 o
-2 10 1 5585.69 5200.99 401.31 o
0 10 1 10279.92 11028.26 420.35 o
2 10 1 11470.21 11075.17 428.44 o
4 10 1 12344.09 12007.02 476.64 o
6 10 1 10320.59 10770.73 524.62 o
8 10 1 951.72 1481.05 550.71 o
10 10 1 61533.20 57478.70 968.47 o
12 10 1 1321.23 1085.40 727.17 o
14 10 1 2168.84 2064.00 860.89 o
16 10 1 1828.85 2021.14 994.53 o
18 10 1 752.44 315.44 1112.06 o
-17 11 1 1801.70 2523.73 1031.95 o
-15 11 1 927.54 582.78 898.22 o
-13 11 1 1854.45 2641.44 791.36 o
-11 11 1 1841.10 2181.63 684.43 o
-9 11 1 13041.60 13737.95 690.64 o
-7 11 1 4718.58 5402.69 550.97 o
-5 11 1 1286.97 1197.74 465.19 o
-3 11 1 9311.94 9491.09 455.02 o
-1 11 1 49406.05 49017.63 651.49 o
1 11 1 646.48 588.13 390.30 o
3 11 1 1120.98 1293.97 417.06 o
5 11 1 6595.29 7175.17 513.66 o
7 11 1 24903.76 23564.03 680.92 o
9 11 1 3542.92 4433.61 663.17 o
11 11 1 65.97 -80.19 716.39 o
13 11 1 7346.28 8093.94 866.64 o
15 11 1 272.30 139.00 956.98 o
17 11 1 386.58 -176.43 1101.34 o
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