#------------------------------------------------------------------------------
#$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $
#$Revision: 691 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219750.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_2219750_Fobs
loop_
_publ_author_name
'Ling, Chun-Sheng'
'Yan, Lin'
_publ_section_title
;
 Tetrakis[tris(2,2'-bi-1<i>H</i>-benzimidazole)nickel(II)]
 bis(phosphate) sulfate
;
_journal_coeditor_code           AT2642
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1399
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   24.9640
_cell_length_b                   24.9640
_cell_length_c                   24.9640
_exptl_crystal_F_000             6872.00
_reflns_d_resolution_high        0.8108
_[local]_cod_data_source_file    at2642Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' NJY1 in I-43d'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            1471.38
_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'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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
-1 1 2 299716.78 312018.50 4809.75 o
1 1 2 294775.03 299752.88 4792.10 o
0 2 2 76243.53 77033.19 1224.97 o
0 1 3 142354.27 140869.80 1721.92 o
-1 2 3 25140.21 26729.11 322.73 o
1 2 3 23817.68 25557.04 324.01 o
-2 3 3 13062.52 10945.79 230.87 o
2 3 3 16060.88 13556.45 222.79 o
0 0 4 67.61 0.00 141.58 o
-2 2 4 18650.50 17658.02 303.30 o
0 2 4 104906.87 104142.23 1165.86 o
2 2 4 16948.04 15679.45 305.76 o
-1 3 4 43537.72 41640.39 490.55 o
1 3 4 49287.90 46804.92 538.04 o
0 4 4 79657.98 80933.06 1303.60 o
0 1 5 621000.56 624105.50 7553.66 o
-1 2 5 149991.52 153088.11 1768.50 o
1 2 5 146921.13 149042.13 1956.98 o
-2 3 5 70908.38 69435.27 781.70 o
0 3 5 1754.11 2040.82 63.33 o
2 3 5 67848.34 66892.05 750.92 o
-3 4 5 9066.09 9115.52 147.60 o
-1 4 5 51270.71 53736.26 606.38 o
1 4 5 52706.76 54828.93 661.95 o
3 4 5 8754.34 8776.10 146.00 o
-2 5 5 44006.28 41955.74 692.84 o
2 5 5 42190.04 39698.08 696.68 o
-1 1 6 363041.53 388620.91 6166.95 o
1 1 6 375509.94 399315.59 6756.79 o
0 2 6 147398.14 144065.77 1690.26 o
-3 3 6 15691.77 20601.87 392.85 o
-1 3 6 13279.59 12660.29 175.70 o
1 3 6 12055.32 11573.79 200.33 o
3 3 6 18095.14 22663.22 374.08 o
-2 4 6 18175.49 18419.73 259.65 o
0 4 6 17466.41 18982.42 253.79 o
2 4 6 21112.72 21224.64 257.06 o
-5 5 6 69033.77 73580.41 1250.44 o
-3 5 6 34269.17 34407.02 406.93 o
-1 5 6 14693.16 14531.99 202.26 o
1 5 6 12647.67 12425.59 198.72 o
3 5 6 30655.47 31011.55 409.73 o
5 5 6 74542.16 78463.75 1085.76 o
-4 6 6 7351.79 6824.05 203.43 o
0 6 6 3352.97 3461.76 132.47 o
4 6 6 8616.14 8454.33 221.75 o
0 1 7 24509.93 23761.04 338.77 o
-1 2 7 239309.69 231715.03 2656.85 o
1 2 7 229800.08 223570.92 2774.66 o
-2 3 7 20204.27 19916.11 287.39 o
0 3 7 48708.38 47587.77 592.70 o
2 3 7 18192.55 18129.20 246.13 o
-3 4 7 18755.41 17819.30 240.41 o
-1 4 7 5780.95 5909.09 126.35 o
1 4 7 5535.93 5632.82 121.09 o
3 4 7 20636.32 19385.97 250.62 o
-4 5 7 59648.54 60762.91 716.54 o
-2 5 7 12467.73 11688.19 196.49 o
0 5 7 1162.95 1455.60 71.39 o
2 5 7 12722.33 12023.69 173.33 o
4 5 7 60458.04 60884.41 693.98 o
-5 6 7 16134.35 16880.89 252.54 o
-3 6 7 8652.00 8339.37 146.43 o
-1 6 7 16227.68 17112.73 233.66 o
1 6 7 13734.36 14427.50 228.75 o
3 6 7 6511.51 6053.92 145.18 o
5 6 7 17439.88 18285.81 233.41 o
-6 7 7 16324.41 19188.30 395.08 o
-2 7 7 5889.88 5792.89 208.21 o
2 7 7 7305.71 6871.07 185.30 o
6 7 7 17103.87 19864.82 377.98 o
0 0 8 2164969.00 2261952.00 61023.85 o
-2 2 8 10056.51 9330.52 267.17 o
0 2 8 103996.36 104346.99 1241.30 o
2 2 8 10284.35 9985.50 235.76 o
-1 3 8 155095.11 152291.25 1719.10 o
1 3 8 155770.94 152180.42 1878.34 o
-4 4 8 7274.42 7319.20 198.95 o
-2 4 8 4207.00 4029.98 117.67 o
0 4 8 1525.96 1390.77 76.68 o
2 4 8 4159.75 3904.75 102.96 o
4 4 8 6893.04 6599.43 212.81 o
-3 5 8 1152.91 1331.44 65.21 o
-1 5 8 42607.52 42959.79 529.33 o
1 5 8 43509.93 43908.19 507.86 o
3 5 8 1266.99 1342.62 73.96 o
-6 6 8 17991.74 17055.60 341.62 o
-4 6 8 19860.60 19640.02 274.99 o
-2 6 8 10282.48 9703.16 188.52 o
0 6 8 45.45 170.72 60.32 o
2 6 8 10696.14 9714.24 159.70 o
4 6 8 19649.97 19567.71 272.58 o
6 6 8 15344.14 14249.07 294.64 o
-5 7 8 13253.42 11871.17 190.58 o
-3 7 8 4266.15 4019.75 113.37 o
-1 7 8 22044.25 22632.88 308.81 o
1 7 8 21591.68 22216.99 308.18 o
3 7 8 4955.88 4431.48 117.57 o
5 7 8 10234.54 9153.53 182.44 o
-8 8 8 55589.82 55261.70 1728.15 o
-4 8 8 5252.45 4943.13 178.58 o
0 8 8 64617.43 65983.98 1110.79 o
4 8 8 5398.21 5000.75 259.49 o
8 8 8 61202.90 59971.89 1431.98 o
0 1 9 24574.89 23748.95 349.61 o
-1 2 9 50535.00 51204.59 653.68 o
1 2 9 53352.33 54097.77 732.50 o
-2 3 9 5857.42 5424.75 148.34 o
0 3 9 12354.89 10418.77 176.48 o
2 3 9 7170.57 6754.45 147.64 o
-3 4 9 14765.20 14069.91 246.43 o
-1 4 9 1457.85 1574.37 78.08 o
1 4 9 1352.68 1447.64 77.36 o
3 4 9 15156.82 14735.80 225.82 o
-4 5 9 47506.22 48423.05 574.13 o
-2 5 9 10723.83 10328.14 190.91 o
0 5 9 31167.46 31284.46 422.58 o
2 5 9 10923.71 10388.62 183.37 o
4 5 9 45156.11 45812.73 556.51 o
-5 6 9 4376.05 4479.87 117.81 o
-3 6 9 8178.19 7826.97 157.51 o
-1 6 9 37655.49 41219.38 496.25 o
1 6 9 39831.21 42636.82 520.97 o
3 6 9 8382.92 8250.95 150.70 o
5 6 9 4156.58 4383.80 119.28 o
-6 7 9 14769.82 13832.23 233.57 o
-4 7 9 1122.33 1271.75 80.24 o
-2 7 9 33558.82 33935.98 465.52 o
0 7 9 8320.67 9069.39 174.35 o
2 7 9 31856.93 31845.36 377.68 o
4 7 9 1267.51 1188.06 85.12 o
6 7 9 16039.30 15280.17 228.00 o
-7 8 9 869.08 747.81 84.04 o
-5 8 9 57713.66 55237.94 671.60 o
-3 8 9 17712.08 16365.86 267.03 o
-1 8 9 22268.69 22887.63 320.61 o
1 8 9 21946.95 22521.39 320.86 o
3 8 9 18567.25 16846.06 239.38 o
5 8 9 57401.35 54721.66 653.10 o
7 8 9 889.37 874.91 84.59 o
-6 9 9 7451.02 7841.00 302.17 o
-2 9 9 12028.42 12510.48 347.72 o
2 9 9 13124.56 13906.21 298.69 o
6 9 9 5744.54 5992.62 211.46 o
-1 1 10 98742.12 104625.69 1827.08 o
1 1 10 93183.08 99455.58 1826.15 o
0 2 10 128373.93 128753.56 1613.05 o
-3 3 10 13962.44 14924.40 358.28 o
-1 3 10 10517.63 11165.13 181.82 o
1 3 10 9037.48 9553.84 206.28 o
3 3 10 12544.88 13801.33 358.16 o
-2 4 10 9313.68 8989.67 191.24 o
0 4 10 4179.27 3991.76 115.22 o
2 4 10 8943.22 8859.81 160.83 o
-5 5 10 12857.35 11343.84 283.69 o
-3 5 10 14357.06 12823.19 241.05 o
-1 5 10 16318.83 15617.91 249.88 o
1 5 10 15600.68 14736.54 246.83 o
3 5 10 14599.48 13249.92 209.61 o
5 5 10 14053.58 12609.26 304.07 o
-4 6 10 16197.66 16380.67 226.39 o
-2 6 10 6198.55 6380.81 156.44 o
0 6 10 19702.82 20665.76 297.45 o
2 6 10 6213.71 6459.18 141.25 o
4 6 10 13778.28 13699.78 218.78 o
-7 7 10 11102.00 11830.74 295.75 o
-5 7 10 4316.03 3966.43 126.42 o
-3 7 10 16821.48 16611.80 295.72 o
-1 7 10 16585.67 17879.91 277.78 o
1 7 10 18296.76 19389.92 268.45 o
3 7 10 19180.24 19190.24 256.40 o
5 7 10 5314.34 4958.42 132.10 o
7 7 10 9770.79 10388.44 279.48 o
-6 8 10 4103.94 3794.22 120.86 o
-4 8 10 19862.94 19159.39 286.38 o
-2 8 10 13637.22 13084.67 245.29 o
0 8 10 738.34 826.38 82.00 o
2 8 10 13415.01 12871.07 198.96 o
4 8 10 19615.06 19243.29 272.08 o
6 8 10 4440.01 4151.27 124.02 o
-9 9 10 38737.25 37693.07 728.73 o
-7 9 10 6488.56 5756.32 147.23 o
-5 9 10 4341.36 4735.70 129.88 o
-3 9 10 9266.90 8706.45 201.20 o
-1 9 10 12808.00 12578.75 225.02 o
1 9 10 13228.29 13327.01 229.96 o
3 9 10 9068.06 8366.42 168.64 o
5 9 10 3491.59 3682.20 128.05 o
7 9 10 5528.84 4816.93 140.05 o
9 9 10 41515.47 40097.39 612.16 o
-8 10 10 34312.57 34041.91 641.06 o
-4 10 10 40745.04 42890.89 863.12 o
0 10 10 13349.90 15336.70 363.36 o
4 10 10 41333.29 43609.28 732.85 o
8 10 10 33288.99 31895.96 565.27 o
0 1 11 115113.71 116466.44 1470.55 o
-1 2 11 67591.69 72647.95 887.54 o
1 2 11 65892.45 70780.27 936.31 o
0 3 11 9991.61 10503.58 214.41 o
2 3 11 479.62 945.13 96.50 o
-3 4 11 18468.09 19569.96 317.07 o
-1 4 11 12188.63 11992.65 231.32 o
1 4 11 13463.09 13384.52 229.67 o
3 4 11 18088.13 18940.48 299.99 o
-4 5 11 6653.64 6611.62 176.64 o
-2 5 11 4199.53 4144.23 135.42 o
0 5 11 251.54 215.22 75.69 o
2 5 11 4821.54 4949.30 129.54 o
4 5 11 6926.10 6848.50 161.31 o
-5 6 11 1877.24 1898.36 90.18 o
-3 6 11 9457.57 8858.45 209.78 o
-1 6 11 50345.71 53258.11 686.66 o
1 6 11 50116.42 53477.63 687.66 o
3 6 11 10054.45 10167.50 185.15 o
5 6 11 2233.07 2156.84 102.44 o
-6 7 11 15676.57 16735.72 252.10 o
-4 7 11 31648.42 30843.76 408.90 o
-2 7 11 5619.29 5650.79 162.10 o
0 7 11 10023.88 10281.00 187.82 o
2 7 11 6064.18 6082.07 137.71 o
4 7 11 31160.65 30395.66 383.25 o
6 7 11 15798.04 17018.01 267.11 o
-7 8 11 3741.26 3126.64 118.99 o
-5 8 11 3351.45 3377.41 114.43 o
-3 8 11 2280.88 2220.84 106.06 o
-1 8 11 11677.48 11831.15 201.54 o
1 8 11 10715.38 10670.76 198.16 o
3 8 11 2383.74 2342.82 92.90 o
5 8 11 3047.20 2976.81 114.64 o
7 8 11 4136.59 3797.82 150.83 o
-8 9 11 25260.71 23937.30 349.09 o
-6 9 11 15737.05 16812.17 272.70 o
-4 9 11 35615.46 34535.82 494.41 o
-2 9 11 6356.51 6361.74 174.04 o
0 9 11 14689.03 13313.48 234.61 o
2 9 11 5370.10 5640.79 136.06 o
4 9 11 37312.46 37005.52 446.02 o
6 9 11 15584.22 16477.84 262.50 o
8 9 11 23664.55 22384.92 345.44 o
-9 10 11 3016.86 2959.65 130.81 o
-7 10 11 3412.78 3225.69 129.30 o
-5 10 11 2943.12 3114.56 120.55 o
-3 10 11 20006.93 21055.37 340.63 o
-1 10 11 38419.35 38862.21 511.89 o
1 10 11 38561.18 39083.48 512.85 o
3 10 11 18292.66 19053.63 285.52 o
5 10 11 3011.14 3077.22 140.22 o
7 10 11 4132.52 4136.60 139.24 o
9 10 11 3336.31 3348.88 129.68 o
-10 11 11 604.11 774.23 157.37 o
-6 11 11 4099.85 4599.70 204.33 o
-2 11 11 26008.45 27160.33 591.80 o
2 11 11 24486.57 25320.13 495.38 o
6 11 11 4728.39 4836.86 208.88 o
10 11 11 407.20 697.67 151.31 o
0 0 12 41021.40 40131.09 1293.76 o
-2 2 12 12583.76 12238.47 347.92 o
0 2 12 392.76 399.75 82.39 o
2 2 12 13659.84 14201.35 313.96 o
-1 3 12 25890.32 27172.08 381.09 o
1 3 12 24452.30 25836.11 387.16 o
-4 4 12 100445.67 85860.33 1601.11 o
-2 4 12 6454.72 7082.17 179.13 o
0 4 12 7589.40 8016.22 184.87 o
2 4 12 6455.30 6994.76 168.11 o
4 4 12 104751.68 88821.06 1614.17 o
-3 5 12 9977.45 10728.31 258.96 o
-1 5 12 61500.07 65371.32 862.48 o
1 5 12 60671.22 64756.11 824.14 o
3 5 12 9857.12 10519.19 203.44 o
-6 6 12 13255.78 14039.05 406.13 o
-4 6 12 8359.04 9027.53 216.32 o
-2 6 12 30637.51 30423.94 469.86 o
0 6 12 4630.99 4726.68 142.91 o
2 6 12 28485.83 28586.00 353.01 o
4 6 12 8349.63 9182.49 186.83 o
6 6 12 15992.69 17117.84 385.41 o
-5 7 12 4270.27 4626.74 142.58 o
-3 7 12 11145.28 11615.58 235.58 o
-1 7 12 22244.54 24194.44 384.86 o
1 7 12 21895.60 24417.15 347.73 o
3 7 12 9400.06 9508.08 197.41 o
5 7 12 4687.07 5046.61 130.35 o
-8 8 12 937.62 626.99 135.44 o
-6 8 12 12061.84 11335.68 205.57 o
-4 8 12 3034.67 2974.10 112.25 o
-2 8 12 726.86 841.39 102.18 o
0 8 12 1694.67 1826.37 97.24 o
2 8 12 746.03 935.33 82.83 o
4 8 12 2776.80 2657.71 106.56 o
6 8 12 12089.84 11338.52 220.79 o
8 8 12 958.86 831.26 155.87 o
-7 9 12 5617.28 6106.54 151.51 o
-5 9 12 25782.96 26062.79 371.27 o
-3 9 12 23548.91 23578.08 387.27 o
-1 9 12 187.46 92.06 90.71 o
1 9 12 157.27 64.17 78.90 o
3 9 12 23845.85 24152.05 329.70 o
5 9 12 25573.70 25606.50 337.72 o
7 9 12 5545.62 6039.64 166.92 o
-10 10 12 21775.00 20515.50 533.83 o
-8 10 12 29.54 22.00 92.93 o
-6 10 12 19002.94 19881.61 312.78 o
-4 10 12 214.77 33.16 99.39 o
-2 10 12 27579.09 27479.61 451.26 o
0 10 12 4170.69 4403.85 134.75 o
2 10 12 30356.65 30904.48 389.67 o
4 10 12 214.60 136.02 79.48 o
6 10 12 18389.36 19340.45 299.10 o
8 10 12 28.82 0.00 102.54 o
10 10 12 21553.93 20991.87 464.80 o
-9 11 12 7983.97 8008.78 216.24 o
-7 11 12 14252.15 14354.82 267.60 o
-5 11 12 2376.68 2820.61 140.98 o
-3 11 12 1864.88 1874.90 126.15 o
-1 11 12 48648.25 48645.10 697.77 o
1 11 12 50175.99 50788.31 672.04 o
3 11 12 1753.54 1807.05 102.84 o
5 11 12 2147.46 2329.69 126.92 o
7 11 12 14944.04 15288.06 255.37 o
9 11 12 7595.46 7527.37 181.06 o
-12 12 12 42558.53 41697.63 2063.99 o
-8 12 12 4853.82 4646.50 258.13 o
-4 12 12 64161.82 58301.25 1113.95 o
0 12 12 3356.58 3930.55 203.39 o
4 12 12 61068.41 55215.38 941.06 o
8 12 12 5080.27 5217.92 222.75 o
12 12 12 41133.56 39740.39 1423.92 o
0 1 13 339507.56 352379.75 4836.32 o
-1 2 13 34665.81 33430.70 522.35 o
1 2 13 33340.22 32355.50 488.26 o
-2 3 13 14286.46 13333.54 252.26 o
0 3 13 1893.44 1889.37 208.34 o
2 3 13 11809.34 11239.10 229.83 o
-3 4 13 17739.28 19537.85 292.00 o
-1 4 13 33968.93 35111.73 483.11 o
1 4 13 34058.88 35718.25 498.34 o
3 4 13 17069.78 19205.96 314.14 o
-4 5 13 4768.92 5148.34 163.26 o
-2 5 13 33319.19 32415.14 522.82 o
0 5 13 396.16 366.49 82.90 o
2 5 13 34275.51 34472.65 457.59 o
4 5 13 4943.07 5191.37 147.41 o
-5 6 13 33813.63 34008.77 506.62 o
-3 6 13 11938.42 11737.44 254.30 o
-1 6 13 12981.64 13551.78 269.98 o
1 6 13 13904.69 14707.90 238.41 o
3 6 13 13482.34 12937.51 220.87 o
5 6 13 33138.16 33489.41 461.23 o
-6 7 13 3339.15 3060.29 142.93 o
-4 7 13 12249.71 13610.36 268.64 o
-2 7 13 141.24 0.00 101.06 o
0 7 13 66768.98 70311.88 894.36 o
2 7 13 398.66 278.53 72.24 o
4 7 13 11042.62 12352.27 228.64 o
6 7 13 2901.91 2857.71 129.50 o
-7 8 13 429.12 337.19 118.83 o
-5 8 13 887.08 979.56 116.30 o
-3 8 13 1136.36 896.18 120.39 o
-1 8 13 59349.09 58719.27 808.81 o
1 8 13 59814.12 59879.33 765.62 o
3 8 13 1053.66 926.40 85.07 o
5 8 13 894.31 907.48 88.69 o
7 8 13 499.46 399.88 104.50 o
-8 9 13 2233.37 2098.05 156.72 o
-6 9 13 2909.78 2974.79 136.68 o
-4 9 13 9837.42 9313.74 232.23 o
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