#------------------------------------------------------------------------------
#$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $
#$Revision: 31968 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232877.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_2232877_Fobs
loop_
_publ_author_name
'Lyubartseva, Ganna'
'Parkin, Sean'
'Mallik, Uma Prasad'
_publ_section_title
;
 Bis[tris(1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)methane]nickel(II)
 bis{[tris(1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)methane]tris(thiocyanato-\k<i>N</i>)nickelate(II)}
 methanol disolvate
;
_journal_coeditor_code           NG5255
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1656
_journal_page_last               m1657
_journal_volume                  67
_journal_year                    2011
_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                 112.590
_cell_angle_gamma                90.000
_cell_length_a                   33.4463
_cell_length_b                   7.3287
_cell_length_c                   27.2689
_exptl_crystal_F_000             2968.00
_reflns_d_resolution_high        0.8315
_[local]_cod_data_source_file    ng5255Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' x11111 in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            567.09
_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 58342.45 42878.30 1090.90 o
4 0 0 170172.86 152390.05 3852.57 o
6 0 0 107.36 423.22 57.41 o
8 0 0 20534.53 22766.06 594.52 o
10 0 0 9374.13 12396.28 341.60 o
12 0 0 1814.36 2457.36 119.00 o
14 0 0 7703.35 7811.40 239.68 o
16 0 0 28411.04 22644.05 607.98 o
18 0 0 5043.05 5539.37 246.24 o
20 0 0 949.38 1036.21 89.06 o
22 0 0 28218.26 26159.92 706.16 o
24 0 0 3053.17 2860.50 161.68 o
26 0 0 306.73 393.09 134.98 o
28 0 0 653.59 542.80 129.42 o
30 0 0 4769.65 5129.02 341.70 o
32 0 0 6626.70 7476.39 418.88 o
34 0 0 1136.06 1193.52 171.57 o
36 0 0 7931.62 8018.65 336.59 o
1 1 0 36762.84 23632.79 395.01 o
3 1 0 5626.05 8947.08 178.07 o
5 1 0 53.62 260.70 50.18 o
7 1 0 234594.78 249981.20 4872.86 o
9 1 0 11734.81 10602.94 217.96 o
11 1 0 6779.21 8583.06 176.27 o
13 1 0 63283.33 72095.70 1358.50 o
15 1 0 21821.89 19852.50 436.38 o
17 1 0 665.53 1186.51 98.90 o
19 1 0 52542.88 55017.92 1000.21 o
21 1 0 3039.48 2848.94 100.61 o
23 1 0 116.00 233.03 71.99 o
25 1 0 1488.52 1756.09 90.04 o
27 1 0 582.77 631.92 96.76 o
29 1 0 2674.45 3289.64 156.47 o
31 1 0 3631.39 4748.26 210.15 o
33 1 0 91.89 298.56 134.70 o
35 1 0 4243.10 4183.16 157.50 o
0 2 0 106592.06 109277.60 2567.30 o
2 2 0 10148.06 10253.24 185.34 o
4 2 0 4269.34 4379.50 98.46 o
6 2 0 63957.65 66617.38 1433.74 o
8 2 0 51766.38 52138.27 1159.97 o
10 2 0 376.11 219.35 83.28 o
12 2 0 340.25 268.49 89.18 o
14 2 0 23208.26 22490.36 558.86 o
16 2 0 1162.94 1468.33 117.40 o
18 2 0 6268.58 7190.74 170.00 o
20 2 0 21726.46 21968.12 383.56 o
22 2 0 6905.49 6871.57 155.10 o
24 2 0 995.66 1002.12 83.39 o
26 2 0 6194.00 6944.49 260.01 o
28 2 0 8325.08 9051.07 246.48 o
30 2 0 4949.81 5208.70 166.44 o
32 2 0 798.26 1117.22 133.59 o
34 2 0 893.82 1043.04 100.26 o
36 2 0 1716.20 1264.69 115.11 o
1 3 0 4235.24 4796.90 97.45 o
3 3 0 8161.15 8915.17 175.05 o
5 3 0 41516.23 38190.69 762.49 o
7 3 0 5372.00 6107.68 170.04 o
9 3 0 47789.36 51097.59 1148.82 o
11 3 0 1342.67 1579.29 99.93 o
13 3 0 6061.73 6555.24 206.91 o
15 3 0 24221.22 24116.74 478.59 o
17 3 0 2994.35 2903.31 76.45 o
19 3 0 11245.53 10355.15 181.52 o
21 3 0 1840.21 2412.16 104.72 o
23 3 0 32.54 118.92 55.27 o
25 3 0 1550.66 1470.03 92.15 o
27 3 0 1691.85 1723.90 194.05 o
29 3 0 851.39 1331.44 249.38 o
31 3 0 1029.72 897.95 100.18 o
33 3 0 252.41 259.67 83.77 o
0 4 0 2194.53 1848.77 172.90 o
2 4 0 1405.28 1094.37 89.12 o
4 4 0 343.90 601.69 80.00 o
6 4 0 43456.70 42570.68 1113.84 o
8 4 0 1028.63 827.29 69.82 o
10 4 0 69.50 36.82 61.45 o
12 4 0 25968.87 25511.79 490.81 o
14 4 0 2946.64 3241.68 85.70 o
16 4 0 4332.85 4195.14 98.96 o
18 4 0 1022.52 886.25 60.91 o
20 4 0 1820.31 1776.98 74.92 o
22 4 0 19458.49 20531.12 413.08 o
24 4 0 8397.11 8631.40 223.12 o
26 4 0 410.61 480.40 84.14 o
28 4 0 6534.58 7206.05 222.04 o
30 4 0 0.04 7.64 66.83 o
32 4 0 205.68 181.43 68.56 o
1 5 0 58999.34 56677.16 1021.59 o
3 5 0 11239.04 10742.79 226.64 o
5 5 0 10802.50 10964.85 256.43 o
7 5 0 344.12 381.68 62.79 o
9 5 0 9955.63 9510.75 215.26 o
11 5 0 7897.87 7962.25 183.70 o
13 5 0 31866.43 29947.80 561.79 o
15 5 0 1713.08 2021.55 108.38 o
17 5 0 672.13 705.65 63.61 o
19 5 0 4607.54 4669.13 139.67 o
21 5 0 2.83 21.06 66.63 o
23 5 0 4818.20 5344.72 169.50 o
25 5 0 258.33 484.79 86.35 o
27 5 0 894.84 800.43 67.33 o
29 5 0 814.82 989.41 124.52 o
0 6 0 7971.38 8903.60 965.58 o
2 6 0 8673.32 8255.73 323.89 o
4 6 0 7593.43 7803.85 230.29 o
6 6 0 5184.10 5137.15 228.56 o
8 6 0 1817.94 1708.47 111.62 o
10 6 0 10.94 54.69 81.92 o
12 6 0 3013.60 2954.66 204.03 o
14 6 0 4199.43 4169.46 140.15 o
16 6 0 11251.60 10725.53 251.42 o
18 6 0 6421.00 6384.15 177.52 o
20 6 0 4634.92 4781.10 139.21 o
22 6 0 182.89 493.73 69.40 o
24 6 0 612.92 548.10 54.50 o
26 6 0 94.00 128.10 55.48 o
1 7 0 867.44 695.96 73.00 o
3 7 0 702.77 1129.65 89.11 o
5 7 0 53.04 171.25 85.29 o
7 7 0 374.17 485.11 88.66 o
9 7 0 2644.55 2482.09 138.17 o
11 7 0 73.20 101.01 98.15 o
13 7 0 2383.98 2366.42 124.90 o
15 7 0 1490.95 1360.29 84.63 o
17 7 0 2775.96 2845.31 118.66 o
19 7 0 2575.88 2654.62 92.52 o
21 7 0 152.61 204.75 53.87 o
0 8 0 100.80 235.36 107.92 o
2 8 0 546.40 1019.97 124.12 o
4 8 0 10094.26 10526.65 353.82 o
6 8 0 1804.84 1630.66 101.16 o
8 8 0 2770.46 2546.26 149.41 o
10 8 0 1748.64 1597.64 121.45 o
12 8 0 2296.90 2256.05 119.48 o
14 8 0 367.16 304.87 66.69 o
-37 1 1 67.95 141.60 57.14 o
-35 1 1 7046.13 6304.85 199.43 o
-33 1 1 4109.92 4478.55 230.42 o
-31 1 1 2575.96 2939.49 164.01 o
-29 1 1 2867.02 2928.27 146.53 o
-27 1 1 60.57 143.54 85.45 o
-25 1 1 5046.11 4721.63 153.67 o
-23 1 1 1809.65 2037.68 87.39 o
-21 1 1 26500.61 24108.55 437.76 o
-19 1 1 6845.13 5765.95 153.93 o
-17 1 1 252.43 407.05 78.39 o
-15 1 1 15374.30 14449.32 311.49 o
-13 1 1 21075.85 22289.24 436.70 o
-11 1 1 37143.73 41933.16 793.05 o
-9 1 1 1316.16 1455.28 62.64 o
-7 1 1 124817.59 124622.64 2324.25 o
-5 1 1 3364.80 3264.99 87.85 o
-3 1 1 25557.71 22799.22 435.85 o
-1 1 1 47829.73 40708.97 959.67 o
1 1 1 68655.52 67318.52 1167.58 o
3 1 1 1344.59 996.88 42.64 o
5 1 1 27926.68 26822.45 561.47 o
7 1 1 4209.39 4988.34 118.10 o
9 1 1 94735.75 90061.85 1684.64 o
11 1 1 13011.51 14622.29 292.83 o
13 1 1 4899.15 6326.71 157.72 o
15 1 1 24054.60 22495.03 465.61 o
17 1 1 9663.02 9109.96 246.54 o
19 1 1 1112.62 1519.98 70.43 o
21 1 1 90.27 -10.78 64.53 o
23 1 1 11529.99 9893.12 230.44 o
25 1 1 14.90 44.26 76.71 o
27 1 1 20.02 -96.45 96.45 o
29 1 1 4378.09 4607.18 170.99 o
31 1 1 8134.35 8642.16 446.67 o
33 1 1 279.31 180.04 79.04 o
35 1 1 314.14 595.87 102.28 o
-36 2 1 1053.61 927.18 128.64 o
-34 2 1 3.62 -4.23 96.66 o
-32 2 1 649.80 843.45 86.06 o
-30 2 1 5476.07 6226.44 198.23 o
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-26 2 1 23985.28 25347.87 572.37 o
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-20 2 1 1846.43 2142.81 94.29 o
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-16 2 1 30952.22 33648.99 822.19 o
-14 2 1 44584.41 45051.35 1171.82 o
-12 2 1 7052.04 6112.44 206.03 o
-10 2 1 51682.09 58339.25 1380.87 o
-8 2 1 8153.13 7236.47 196.12 o
-6 2 1 36609.13 33421.29 636.50 o
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0 2 1 24665.89 27532.72 499.21 o
2 2 1 100685.90 103123.12 1773.09 o
4 2 1 978.60 1125.95 54.65 o
6 2 1 1822.68 1714.25 73.53 o
8 2 1 24837.23 24166.06 567.82 o
10 2 1 56098.69 62500.48 1603.15 o
12 2 1 790.86 1141.91 101.73 o
14 2 1 170.39 101.78 83.97 o
16 2 1 10591.45 10791.56 328.31 o
18 2 1 613.01 834.28 57.14 o
20 2 1 8463.73 8039.77 163.34 o
22 2 1 144.41 220.90 73.68 o
24 2 1 4114.39 4974.13 144.44 o
26 2 1 1062.29 1060.35 100.61 o
28 2 1 1056.34 1749.90 223.48 o
30 2 1 784.78 673.29 84.29 o
32 2 1 1124.84 1266.79 86.29 o
34 2 1 2127.78 2153.97 285.25 o
-35 3 1 1434.78 1434.96 138.16 o
-33 3 1 1017.12 863.30 89.80 o
-31 3 1 532.50 524.09 88.78 o
-29 3 1 18517.52 18503.87 498.84 o
-27 3 1 21013.84 21716.23 506.33 o
-25 3 1 2037.77 2382.61 163.81 o
-23 3 1 3.28 28.44 54.28 o
-21 3 1 145.08 204.65 57.57 o
-19 3 1 7086.43 7115.22 138.26 o
-17 3 1 20563.04 21432.27 332.07 o
-15 3 1 2473.38 2685.46 93.97 o
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-11 3 1 32222.84 36106.08 1142.11 o
-9 3 1 1209.60 1575.18 85.53 o
-7 3 1 1160.49 678.66 58.19 o
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1 3 1 43601.28 47749.99 947.95 o
3 3 1 16012.51 14216.89 279.91 o
5 3 1 4285.48 4266.71 118.90 o
7 3 1 2197.41 1818.70 87.73 o
9 3 1 28074.22 29990.96 732.80 o
11 3 1 3494.92 3725.51 145.23 o
13 3 1 2636.41 3114.07 140.85 o
15 3 1 1778.64 2129.15 73.07 o
17 3 1 2040.04 1973.62 65.13 o
19 3 1 288.75 472.46 63.52 o
21 3 1 18113.25 18538.09 315.80 o
23 3 1 220.71 238.85 59.16 o
25 3 1 513.32 749.19 78.29 o
27 3 1 234.21 237.97 87.89 o
29 3 1 4785.55 5153.68 178.55 o
31 3 1 710.08 601.20 84.64 o
33 3 1 986.43 748.59 124.62 o
-32 4 1 4227.28 3875.61 201.01 o
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-28 4 1 114.53 375.07 207.98 o
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-14 4 1 92.53 180.64 49.74 o
-12 4 1 4512.67 4500.42 115.83 o
-10 4 1 1629.27 2048.06 86.78 o
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-4 4 1 2253.68 2040.23 93.01 o
-2 4 1 20.46 122.60 33.83 o
0 4 1 20.28 150.40 78.98 o
2 4 1 4627.95 3548.98 146.99 o
4 4 1 222.25 105.18 56.77 o
6 4 1 16152.52 14560.05 348.53 o
8 4 1 9121.86 9228.67 217.46 o
10 4 1 14207.19 14317.18 304.15 o
12 4 1 882.72 891.79 50.66 o
14 4 1 69500.71 64604.79 1264.41 o
16 4 1 883.21 997.22 59.42 o
18 4 1 12319.99 12108.38 224.78 o
20 4 1 672.46 797.64 69.37 o
22 4 1 9159.92 10836.48 269.67 o
24 4 1 608.43 876.46 89.07 o
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28 4 1 1504.52 1939.07 195.18 o
30 4 1 258.15 129.94 59.54 o
32 4 1 332.87 221.70 91.14 o
-31 5 1 1129.71 1300.84 286.02 o
-29 5 1 1372.91 1184.31 82.25 o
-27 5 1 2058.49 2131.21 101.45 o
-25 5 1 5636.16 6243.61 165.67 o
-23 5 1 6470.89 6173.66 159.99 o
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-19 5 1 3784.81 3795.78 116.92 o
-17 5 1 4114.04 4024.63 117.08 o
-15 5 1 189.09 372.69 70.51 o
-13 5 1 998.56 1474.48 124.23 o
-11 5 1 4648.08 4271.35 128.17 o
-9 5 1 4624.35 4278.65 131.97 o
-7 5 1 3155.37 2803.75 101.24 o
-5 5 1 457.72 853.98 63.82 o
-3 5 1 226.32 251.25 58.80 o
-1 5 1 1502.59 1660.96 73.73 o
1 5 1 20433.01 18943.90 368.02 o
3 5 1 6801.44 6674.38 156.47 o
5 5 1 5669.59 5456.76 153.50 o
7 5 1 25958.97 23625.21 457.06 o
9 5 1 245.07 418.63 62.94 o
11 5 1 673.99 956.38 70.58 o
13 5 1 4781.67 4838.78 121.53 o
15 5 1 6973.83 7150.40 147.59 o
17 5 1 46.11 113.36 65.06 o
19 5 1 216.14 393.52 78.62 o
21 5 1 1178.81 1182.02 85.01 o
23 5 1 2757.67 3429.79 164.30 o
25 5 1 8286.66 8064.61 202.18 o
27 5 1 4.93 14.63 70.19 o
29 5 1 825.26 794.69 72.39 o
-26 6 1 7.64 55.30 45.96 o
-24 6 1 12.45 81.82 59.16 o
-22 6 1 6374.57 6104.46 160.92 o
-20 6 1 57.61 215.20 78.79 o
-18 6 1 1543.03 1808.33 88.87 o
-16 6 1 65.66 305.18 66.99 o
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-12 6 1 10743.89 10681.42 315.50 o
-10 6 1 176.98 253.10 83.15 o
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0 6 1 20598.02 19249.38 632.79 o
2 6 1 11285.13 10546.04 395.59 o
4 6 1 3987.04 3625.71 187.65 o
6 6 1 37.92 49.21 63.78 o
8 6 1 63.16 85.99 78.62 o
10 6 1 684.84 773.11 89.16 o
12 6 1 1981.46 2470.91 202.36 o
14 6 1 5.12 123.68 67.84 o
16 6 1 2362.84 2389.03 139.13 o
18 6 1 5554.14 5593.37 156.06 o
20 6 1 113.11 194.35 66.93 o
22 6 1 1290.06 1197.95 69.70 o
24 6 1 138.36 111.71 52.56 o
26 6 1 217.63 345.84 62.03 o
-23 7 1 2436.55 2011.05 196.57 o
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-17 7 1 11130.60 11107.49 305.30 o
-15 7 1 388.13 505.04 76.35 o
-13 7 1 234.31 468.99 77.10 o
-11 7 1 536.65 899.57 138.97 o
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-7 7 1 5168.74 5071.68 204.48 o
-5 7 1 739.80 1117.20 97.06 o
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3 7 1 94.30 205.29 138.38 o
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9 7 1 487.21 851.15 98.96 o
11 7 1 4545.65 4749.91 203.06 o
13 7 1 5703.17 6153.08 179.27 o
15 7 1 648.62 727.13 71.37 o
17 7 1 423.76 506.00 68.99 o
19 7 1 4626.45 4355.36 137.66 o
21 7 1 339.55 354.67 78.57 o
-16 8 1 416.18 422.10 137.07 o
-14 8 1 1010.25 1076.41 220.64 o
-12 8 1 548.71 417.59 68.95 o
-10 8 1 396.08 416.18 73.30 o
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-6 8 1 93.40 62.52 65.75 o
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2 8 1 139.08 149.45 63.87 o
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0 0 2 2.63 88.31 29.24 o
2 0 2 247513.27 232688.62 5882.90 o
4 0 2 27492.21 19850.02 561.26 o
6 0 2 174071.91 191115.25 4830.64 o
8 0 2 168326.84 176143.77 4457.43 o
10 0 2 89449.78 85157.00 2168.45 o
12 0 2 193.95 552.20 81.72 o
14 0 2 2424.92 2478.70 129.50 o
16 0 2 29175.24 25940.91 691.70 o
18 0 2 3.18 77.33 94.63 o
20 0 2 13050.31 12976.74 358.60 o
22 0 2 3837.50 3134.11 145.64 o
24 0 2 22729.93 20868.00 682.28 o
26 0 2 33956.17 31994.89 1204.53 o
28 0 2 2.31 95.91 180.10 o
30 0 2 3283.26 3615.90 284.12 o
32 0 2 1821.46 2132.11 200.29 o
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-37 1 2 286.74 161.13 66.55 o
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-31 1 2 5115.89 6530.81 259.12 o
-29 1 2 1103.02 1289.09 94.76 o
-27 1 2 3467.07 3104.92 136.87 o
-25 1 2 3753.58 4050.18 175.43 o
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-21 1 2 2491.71 2694.66 83.44 o
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