#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/48/2234839.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_2234839_Fobs
loop_
_publ_author_name
'Ravoof, Thahira Begum S. A.'
'Omar, Siti Aminah'
'Mohamed Tahir, Mohamed Ibrahim'
'Crouse, Karen A.'
_publ_section_title
;
 Bis{<i>S</i>-benzyl
 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II)
;
_journal_coeditor_code           WM2622
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m664
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             12-04-06
_audit_creation_method           CRYSTALS
_cell_angle_alpha                69.520(5)
_cell_angle_beta                 87.516(5)
_cell_angle_gamma                89.446(5)
_cell_length_a                   12.3544(9)
_cell_length_b                   15.6411(6)
_cell_length_c                   16.9333(10)
_[local]_cod_data_source_file    wm2622Isup2.hkl
_[local]_cod_data_source_block   I
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_meas
_refln_F_squared_calc
_refln_F_squared_sigma
_refln_observed_status
_refln_refinement_weight
2 0 0 263.41 0.00 11.13 l 0.0000E+00
3 0 0 -0.82 1.52 2.67 o 0.4913E-02
4 0 0 9556.35 9161.11 190.52 o 0.8982E-05
5 0 0 178.89 174.05 26.54 o 0.9291E-03
6 0 0 278.19 283.09 21.04 o 0.9733E-03
7 0 0 851.09 838.29 41.95 o 0.2610E-03
8 0 0 2544.71 2617.32 88.72 o 0.5740E-04
9 0 0 2986.93 3018.14 103.29 o 0.4387E-04
10 0 0 801.87 693.73 48.32 o 0.2452E-03
11 0 0 88.81 165.96 29.57 o 0.8604E-03
12 0 0 1662.10 1617.76 128.19 o 0.4686E-04
13 0 0 44.67 34.24 22.53 o 0.1727E-02
14 0 0 -1.18 25.32 30.37 o 0.6582E-05
15 0 0 536.76 462.40 57.71 o 0.2264E-03
16 0 0 244.80 223.98 56.78 o 0.2711E-03
-16 1 0 379.46 338.90 73.08 o 0.1642E-03
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-13 1 0 340.10 369.50 59.28 o 0.2323E-03
-12 1 0 799.73 842.75 85.71 o 0.1069E-03
-11 1 0 74.89 71.44 28.04 o 0.1068E-02
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-9 1 0 363.22 254.06 29.95 o 0.6724E-03
-8 1 0 381.86 366.39 28.18 o 0.6249E-03
-7 1 0 2649.36 2699.43 88.28 o 0.5647E-04
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-4 1 0 4598.17 4543.81 121.17 o 0.2665E-04
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1 1 0 18909.12 0.00 595.34 l 0.0000E+00
2 1 0 3013.01 0.00 78.03 l 0.0000E+00
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4 1 0 1042.32 978.19 42.38 o 0.2286E-03
5 1 0 4540.17 4373.92 103.68 o 0.3078E-04
6 1 0 594.95 636.17 36.28 o 0.3652E-03
7 1 0 2601.97 2644.75 94.60 o 0.5370E-04
8 1 0 3739.77 3765.61 178.16 o 0.2073E-04
9 1 0 10226.17 10046.26 268.98 o 0.6276E-05
10 1 0 878.69 835.83 50.22 o 0.2172E-03
11 1 0 1970.76 1945.82 133.07 o 0.4178E-04
12 1 0 36.24 7.83 22.51 o 0.1850E-02
13 1 0 576.12 579.50 75.33 o 0.1431E-03
14 1 0 136.91 79.70 31.97 o 0.8271E-03
15 1 0 538.34 445.62 57.46 o 0.2315E-03
16 1 0 716.91 568.09 93.66 o 0.9787E-04
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-10 2 0 11187.59 10419.42 299.56 o 0.5333E-05
-9 2 0 110.79 91.96 16.42 o 0.2143E-02
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-5 2 0 1068.57 1015.84 30.61 o 0.2793E-03
-4 2 0 4635.22 4557.15 87.08 o 0.3290E-04
-3 2 0 8554.18 8280.97 167.06 o 0.1100E-04
-2 2 0 4038.74 3965.70 82.76 o 0.3968E-04
-1 2 0 124.85 0.00 6.70 l 0.0000E+00
0 2 0 11362.84 0.00 211.20 l 0.0000E+00
1 2 0 2115.86 0.00 57.27 l 0.0000E+00
2 2 0 71.38 41.56 5.37 o 0.7892E-02
3 2 0 1773.46 1748.45 44.64 o 0.1342E-03
4 2 0 233.27 162.39 14.34 o 0.1754E-02
5 2 0 1305.87 1295.44 52.85 o 0.1537E-03
6 2 0 1075.37 932.95 50.49 o 0.2010E-03
7 2 0 3241.32 3386.75 109.94 o 0.3841E-04
8 2 0 2097.81 2251.30 85.92 o 0.6768E-04
9 2 0 2130.95 2190.39 91.27 o 0.6384E-04
10 2 0 1464.45 1478.20 106.53 o 0.6412E-04
11 2 0 734.38 719.96 55.04 o 0.2106E-03
12 2 0 26.37 36.83 15.88 o 0.3216E-02
13 2 0 3.95 32.21 16.00 o 0.5137E-03
14 2 0 574.99 482.94 56.74 o 0.2280E-03
15 2 0 216.90 214.06 35.44 o 0.6007E-03
16 2 0 283.48 191.33 62.87 o 0.2270E-03
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-5 3 0 7995.22 8280.07 173.94 o 0.1105E-04
-4 3 0 79.67 3.40 8.98 o 0.7426E-02
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0 3 0 46.46 56.36 4.29 o 0.8165E-02
1 3 0 19711.24 20194.30 448.89 o 0.1965E-05
2 3 0 20998.10 20698.88 386.13 o 0.2085E-05
3 3 0 184.92 173.12 9.90 o 0.2222E-02
4 3 0 9516.70 9146.36 165.80 o 0.9663E-05
5 3 0 10827.98 10894.57 220.94 o 0.6696E-05
6 3 0 4309.14 4217.69 106.95 o 0.3149E-04
7 3 0 8106.04 8088.52 182.05 o 0.1071E-04
8 3 0 297.33 332.82 23.90 o 0.7765E-03
9 3 0 2490.54 2492.91 83.27 o 0.6309E-04
10 3 0 52.31 53.91 12.66 o 0.3763E-02
11 3 0 695.54 736.76 43.37 o 0.2823E-03
12 3 0 22.61 31.30 14.05 o 0.3942E-02
13 3 0 1714.26 1788.20 95.66 o 0.6884E-04
14 3 0 382.77 430.47 45.57 o 0.3368E-03
15 3 0 214.65 223.08 36.22 o 0.5701E-03
-15 4 0 142.30 145.37 49.83 o 0.3597E-03
-14 4 0 1998.33 1933.75 162.05 o 0.3078E-04
-13 4 0 488.61 440.70 76.16 o 0.1475E-03
-12 4 0 22.34 36.43 23.56 o 0.1651E-02
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-7 4 0 257.94 206.47 19.79 o 0.1217E-02
-6 4 0 917.17 967.99 38.03 o 0.2569E-03
-5 4 0 2424.46 2574.45 81.21 o 0.6422E-04
-4 4 0 12123.79 11648.97 239.01 o 0.5744E-05
-3 4 0 14377.17 13557.64 276.74 o 0.4287E-05
-2 4 0 7407.50 7206.12 147.40 o 0.1409E-04
-1 4 0 173.13 173.49 9.54 o 0.2256E-02
0 4 0 7387.77 6947.08 114.40 o 0.1686E-04
1 4 0 171.59 208.35 11.51 o 0.1861E-02
2 4 0 5632.46 5233.94 141.54 o 0.2036E-04
3 4 0 37743.61 36874.60 846.95 o 0.5813E-06
4 4 0 6051.61 6120.37 111.89 o 0.2040E-04
5 4 0 4287.75 4508.10 102.74 o 0.3091E-04
6 4 0 2885.15 2890.27 80.37 o 0.5748E-04
7 4 0 4312.37 4152.21 111.71 o 0.3107E-04
8 4 0 13950.03 14065.18 294.15 o 0.4074E-05
9 4 0 192.15 203.63 20.89 o 0.1174E-02
10 4 0 223.83 243.08 24.02 o 0.9484E-03
11 4 0 294.29 317.64 29.90 o 0.6486E-03
12 4 0 444.42 550.86 37.73 o 0.3924E-03
13 4 0 6.28 4.62 15.46 o 0.2703E-02
14 4 0 17.86 13.82 15.94 o 0.3536E-02
15 4 0 1288.71 1350.39 130.17 o 0.4832E-04
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-13 5 0 51.68 68.67 24.25 o 0.1405E-02
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-11 5 0 2518.26 2583.28 168.60 o 0.2657E-04
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-9 5 0 1220.16 1202.40 61.88 o 0.1405E-03
-8 5 0 5055.36 4945.92 130.26 o 0.2323E-04
-7 5 0 353.24 234.47 25.46 o 0.8328E-03
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-1 5 0 69.23 79.68 6.82 o 0.5048E-02
0 5 0 518.50 449.55 21.56 o 0.6562E-03
1 5 0 5.19 2.57 3.79 o 0.4816E-01
2 5 0 14047.27 14132.67 329.73 o 0.3713E-05
3 5 0 1602.80 1641.94 54.83 o 0.1253E-03
4 5 0 6707.78 7098.55 176.05 o 0.1304E-04
5 5 0 611.21 557.19 28.65 o 0.4735E-03
6 5 0 21.12 11.70 10.13 o 0.7660E-02
7 5 0 16559.83 16960.81 337.46 o 0.2975E-05
8 5 0 3138.34 3077.39 93.34 o 0.4726E-04
9 5 0 3850.21 3852.24 111.84 o 0.3389E-04
10 5 0 258.80 331.02 24.99 o 0.7900E-03
11 5 0 66.77 48.44 15.47 o 0.2928E-02
12 5 0 5582.14 5676.87 160.22 o 0.1738E-04
13 5 0 638.10 633.79 46.57 o 0.2748E-03
14 5 0 62.72 127.60 29.44 o 0.9394E-03
15 5 0 34.38 35.92 32.41 o 0.8904E-03
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0 6 0 7228.63 7580.54 199.67 o 0.1097E-04
1 6 0 3181.32 3011.05 66.65 o 0.6022E-04
2 6 0 216.93 156.60 19.41 o 0.1383E-02
3 6 0 9042.16 8690.49 223.48 o 0.8380E-05
4 6 0 43.04 61.85 8.97 o 0.5312E-02
5 6 0 5651.53 5399.23 158.44 o 0.1800E-04
6 6 0 7473.06 7376.45 168.64 o 0.1268E-04
7 6 0 2429.72 2285.94 75.92 o 0.7185E-04
8 6 0 1870.27 1899.45 67.22 o 0.9540E-04
9 6 0 145.22 147.10 18.95 o 0.1541E-02
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11 6 0 3447.61 3266.93 112.44 o 0.3779E-04
12 6 0 775.02 722.78 49.80 o 0.2343E-03
13 6 0 848.74 792.25 71.07 o 0.1432E-03
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2 7 0 6642.88 6461.54 179.60 o 0.1366E-04
3 7 0 89.67 150.00 10.43 o 0.2650E-02
4 7 0 81.42 20.72 14.93 o 0.3327E-02
5 7 0 8.43 0.67 8.37 o 0.1311E-01
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7 7 0 1880.23 1899.38 77.65 o 0.8357E-04
8 7 0 91.88 53.04 15.73 o 0.2677E-02
9 7 0 1253.00 1338.06 75.04 o 0.1088E-03
10 7 0 400.26 336.72 37.61 o 0.4566E-03
11 7 0 1.73 6.63 16.46 o 0.1621E-03
12 7 0 2483.74 2404.57 123.55 o 0.4183E-04
13 7 0 334.49 331.66 45.08 o 0.3627E-03
14 7 0 371.03 378.93 50.86 o 0.2956E-03
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