#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216059.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_2216059_Fobs
loop_
_publ_author_name
'Yu, Fengli'
'Zhou, Jin'
'Li, Xiaoyan'
_publ_section_title
;
Bis(2-hydroxybenzonitrile-\kN)dimethylbis(trimethylphosphine-\kP)cobalt(III)
iodide
;
_journal_coeditor_code LX2017
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m2787
_journal_volume 63
_journal_year 2007
_space_group_IT_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_cell_length_a 13.7486
_cell_length_b 13.8167
_cell_length_c 14.7711
_exptl_crystal_F_000 1224.00
_reflns_d_resolution_high 0.8005
_[local]_cod_data_source_file lx2017Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' 60128A in Pnma'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 327.19
_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'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 3330.42 3723.66 96.58 o
4 0 0 4922.32 5126.38 91.76 o
6 0 0 47131.80 46977.78 797.09 o
8 0 0 11910.63 12298.33 208.36 o
10 0 0 1773.79 1761.62 105.47 o
12 0 0 67.20 175.74 157.48 o
14 0 0 470.78 512.20 151.91 o
16 0 0 305.49 475.27 174.18 o
2 1 0 43377.61 43402.23 688.67 o
4 1 0 4412.79 4717.88 67.57 o
6 1 0 50.19 30.35 22.60 o
8 1 0 25722.28 25074.03 305.32 o
10 1 0 5177.07 5469.12 115.70 o
12 1 0 51.25 -10.29 52.56 o
14 1 0 1267.37 1059.41 106.65 o
16 1 0 312.30 387.50 120.29 o
0 2 0 68449.25 74793.27 1596.93 o
2 2 0 78945.00 87450.88 1096.58 o
4 2 0 374.87 310.36 21.93 o
6 2 0 28696.80 29454.10 371.74 o
8 2 0 3657.93 3713.04 109.46 o
10 2 0 1365.96 1487.98 67.39 o
12 2 0 153.17 65.67 62.96 o
14 2 0 5.22 43.76 73.17 o
16 2 0 121.96 149.76 127.65 o
2 3 0 107050.80 112759.84 1212.68 o
4 3 0 146.43 167.49 19.64 o
6 3 0 157.03 204.29 31.42 o
8 3 0 29076.16 29047.81 405.04 o
10 3 0 5392.45 5405.05 111.82 o
12 3 0 44.10 -5.35 61.68 o
14 3 0 733.89 640.79 98.72 o
16 3 0 953.11 1007.39 131.03 o
0 4 0 68584.49 70084.05 1518.30 o
2 4 0 592.99 680.34 37.97 o
4 4 0 2635.27 3163.16 64.69 o
6 4 0 23649.86 22686.47 343.80 o
8 4 0 3065.09 3355.40 81.42 o
10 4 0 2571.59 2584.24 91.32 o
12 4 0 25.47 -33.68 61.32 o
14 4 0 278.07 25.56 81.22 o
16 4 0 443.30 470.86 109.48 o
2 5 0 56999.54 58542.30 756.80 o
4 5 0 14.25 70.84 74.21 o
6 5 0 3479.24 3791.52 97.86 o
8 5 0 18446.91 17693.50 447.15 o
10 5 0 2149.21 2232.39 88.85 o
12 5 0 67.30 -13.02 57.94 o
14 5 0 1780.94 2137.34 135.73 o
16 5 0 511.26 770.72 124.56 o
0 6 0 60360.80 61464.30 1361.05 o
2 6 0 4493.81 4634.81 88.33 o
4 6 0 1977.05 1756.36 64.94 o
6 6 0 27187.25 26471.79 335.70 o
8 6 0 5085.70 4800.84 140.07 o
10 6 0 2096.09 2337.24 96.41 o
12 6 0 7.29 28.12 61.46 o
14 6 0 74.25 10.25 86.27 o
16 6 0 44.09 -25.73 164.12 o
2 7 0 13577.38 12953.97 257.54 o
4 7 0 2639.23 2849.56 84.96 o
6 7 0 38.49 42.85 34.67 o
8 7 0 11005.68 11017.23 255.16 o
10 7 0 2415.18 2518.09 106.65 o
12 7 0 54.38 34.39 64.02 o
14 7 0 945.53 852.19 118.51 o
0 8 0 64170.80 60648.05 1371.96 o
2 8 0 5793.46 5503.91 150.25 o
4 8 0 9.56 10.41 37.10 o
6 8 0 10645.27 9747.74 253.19 o
8 8 0 2297.59 2256.82 130.73 o
10 8 0 124.98 207.50 65.31 o
12 8 0 5.22 16.59 67.35 o
14 8 0 51.06 47.88 96.21 o
2 9 0 17455.33 16516.97 329.43 o
4 9 0 1105.08 1108.97 74.28 o
6 9 0 30.83 -59.01 59.01 o
8 9 0 9207.70 9291.78 668.20 o
10 9 0 1866.86 2203.70 122.24 o
12 9 0 56.73 -12.56 74.12 o
14 9 0 310.20 260.62 136.10 o
0 10 0 37987.70 35833.28 886.57 o
2 10 0 4964.12 4425.21 146.64 o
4 10 0 17.57 11.62 47.76 o
6 10 0 4600.26 4211.04 173.33 o
8 10 0 1845.55 1802.38 146.41 o
10 10 0 489.33 736.87 101.30 o
12 10 0 91.93 -29.18 87.55 o
14 10 0 34.50 -15.79 189.63 o
2 11 0 7015.63 7004.76 172.97 o
4 11 0 201.84 227.10 58.59 o
6 11 0 12.82 -60.33 71.90 o
8 11 0 4538.00 4887.75 202.03 o
10 11 0 1891.33 2395.94 199.29 o
12 11 0 8.37 -82.35 96.67 o
0 12 0 11511.15 11296.53 395.06 o
2 12 0 2788.91 2514.07 111.00 o
4 12 0 3.17 -89.50 90.50 o
6 12 0 3746.38 3663.14 180.64 o
8 12 0 488.49 614.61 117.91 o
10 12 0 162.33 221.11 99.55 o
12 12 0 7.96 -3.53 126.54 o
2 13 0 1920.78 2031.06 130.32 o
4 13 0 57.66 -9.23 92.87 o
6 13 0 174.80 207.45 122.54 o
8 13 0 2484.05 2731.90 208.66 o
10 13 0 248.79 357.30 106.06 o
0 14 0 9465.65 9448.28 376.76 o
2 14 0 76.92 -4.08 98.37 o
4 14 0 25.75 25.93 92.26 o
6 14 0 2453.35 2899.25 191.02 o
8 14 0 541.51 334.87 203.61 o
10 14 0 185.86 193.49 224.63 o
2 15 0 1848.07 2176.39 161.83 o
4 15 0 36.11 88.32 111.06 o
6 15 0 99.32 -118.98 121.86 o
8 15 0 929.29 1098.85 351.08 o
0 16 0 1006.66 1476.72 216.22 o
2 16 0 761.72 744.85 141.83 o
4 16 0 78.45 -5.19 126.03 o
6 16 0 921.61 967.98 157.44 o
2 17 0 1164.34 1284.15 262.01 o
1 0 1 5893.47 6463.19 109.71 o
2 0 1 6788.54 7335.96 420.90 o
3 0 1 62894.15 68463.68 669.28 o
4 0 1 12910.10 13263.78 149.53 o
5 0 1 2628.25 2713.13 46.65 o
6 0 1 6835.24 6947.79 89.97 o
7 0 1 1480.68 1383.92 56.49 o
8 0 1 5.29 -15.53 24.39 o
9 0 1 2673.95 2536.85 60.35 o
10 0 1 1034.20 999.51 68.37 o
11 0 1 1063.96 1365.84 119.06 o
12 0 1 4182.21 4205.26 121.92 o
13 0 1 56.60 73.19 67.78 o
14 0 1 179.34 256.57 84.52 o
15 0 1 183.12 152.50 105.27 o
16 0 1 4.18 -103.85 105.79 o
17 0 1 1.64 -110.19 149.41 o
0 1 1 387.36 563.78 32.55 o
1 1 1 6881.91 7026.67 85.63 o
2 1 1 33637.95 37370.99 342.52 o
3 1 1 28.09 20.66 8.07 o
4 1 1 20515.48 20668.61 218.75 o
5 1 1 12165.50 11991.16 157.92 o
6 1 1 972.81 937.33 25.67 o
7 1 1 479.36 508.69 28.11 o
8 1 1 12.34 -5.19 16.73 o
9 1 1 92.87 34.65 22.05 o
10 1 1 2128.94 2039.66 64.06 o
11 1 1 4325.42 4234.15 82.07 o
12 1 1 6.51 64.08 41.22 o
13 1 1 981.50 1290.12 79.54 o
14 1 1 114.85 203.54 60.84 o
15 1 1 0.24 16.75 62.89 o
16 1 1 1.00 2.67 78.73 o
17 1 1 132.84 126.45 89.41 o
1 2 1 6846.15 7837.06 104.89 o
2 2 1 1132.73 1384.02 24.71 o
3 2 1 28422.49 29917.51 230.81 o
4 2 1 1445.42 1399.91 27.54 o
5 2 1 4077.95 4156.38 48.52 o
6 2 1 13310.95 13443.96 117.09 o
7 2 1 311.39 216.38 20.21 o
8 2 1 0.64 -17.77 17.77 o
9 2 1 2219.90 2174.58 47.91 o
10 2 1 892.68 797.11 39.20 o
11 2 1 978.94 1104.00 60.24 o
12 2 1 881.20 879.66 59.04 o
13 2 1 437.17 373.14 68.77 o
14 2 1 251.19 233.75 68.97 o
15 2 1 1.22 3.25 62.26 o
16 2 1 5.52 0.84 78.35 o
0 3 1 2919.52 3028.27 103.79 o
1 3 1 9362.39 9687.15 128.76 o
2 3 1 3770.81 3997.08 51.58 o
3 3 1 1203.41 1251.90 25.69 o
4 3 1 18685.14 19852.61 175.34 o
5 3 1 24859.60 25495.20 209.03 o
6 3 1 185.90 164.50 22.95 o
7 3 1 2397.47 2264.99 40.20 o
8 3 1 134.91 89.31 23.72 o
9 3 1 2.52 -23.51 23.51 o
10 3 1 1272.92 1400.11 51.59 o
11 3 1 2405.32 2217.17 58.31 o
12 3 1 4.70 -40.70 40.70 o
13 3 1 1063.62 1301.20 78.58 o
14 3 1 345.86 415.38 62.05 o
15 3 1 231.80 105.21 60.89 o
16 3 1 41.04 15.17 71.98 o
1 4 1 743.13 701.71 38.65 o
2 4 1 13268.92 14300.46 150.96 o
3 4 1 39147.67 39622.87 412.43 o
4 4 1 16806.92 17383.98 156.59 o
5 4 1 8297.81 8710.51 107.84 o
6 4 1 5735.40 5639.81 74.53 o
7 4 1 497.28 509.06 26.81 o
8 4 1 1.14 1.88 23.60 o
9 4 1 1813.86 1839.29 50.87 o
10 4 1 87.74 24.86 32.97 o
11 4 1 664.96 719.83 50.31 o
12 4 1 1122.83 1176.45 65.65 o
13 4 1 207.01 291.69 55.80 o
14 4 1 128.58 214.87 59.47 o
15 4 1 39.30 9.35 61.15 o
16 4 1 68.93 69.17 81.28 o
0 5 1 8420.15 8563.23 189.18 o
1 5 1 7410.31 7356.53 201.99 o
2 5 1 10021.85 9890.42 117.83 o
3 5 1 1395.47 1743.86 40.77 o
4 5 1 22618.13 22707.86 326.87 o
5 5 1 15501.43 15387.14 186.13 o
6 5 1 18.26 19.36 21.78 o
7 5 1 828.66 915.97 65.60 o
8 5 1 154.83 197.30 35.34 o
9 5 1 28.17 20.03 32.96 o
10 5 1 1294.04 1290.93 56.90 o
11 5 1 1608.50 1685.12 64.96 o
12 5 1 128.84 88.84 42.86 o
13 5 1 1195.08 1498.34 85.05 o
14 5 1 86.07 134.40 59.03 o
15 5 1 74.32 11.62 69.29 o
16 5 1 0.95 35.45 82.16 o
1 6 1 1.40 -2.09 20.91 o
2 6 1 1691.80 1555.51 46.27 o
3 6 1 23460.82 24190.27 266.93 o
4 6 1 4882.34 4985.60 73.09 o
5 6 1 5428.26 5173.18 92.74 o
6 6 1 8012.91 7752.20 128.54 o
7 6 1 52.64 75.70 30.86 o
8 6 1 304.02 276.81 39.62 o
9 6 1 1029.75 1082.82 57.81 o
10 6 1 143.90 83.59 38.02 o
11 6 1 462.70 526.12 48.79 o
12 6 1 1526.94 1793.37 74.99 o
13 6 1 74.99 139.58 53.80 o
14 6 1 71.65 144.73 63.11 o
15 6 1 8.06 -37.36 74.15 o
16 6 1 0.94 -51.37 82.36 o
0 7 1 26.61 -4.17 34.58 o
1 7 1 1927.87 1801.74 56.78 o
2 7 1 5762.65 5541.55 95.13 o
3 7 1 212.06 218.93 28.27 o
4 7 1 8148.66 7895.99 141.16 o
5 7 1 12803.09 12624.05 152.82 o
6 7 1 11.71 -32.20 32.20 o
7 7 1 466.82 549.50 63.14 o
8 7 1 50.43 13.35 45.94 o
9 7 1 144.18 115.74 40.60 o
10 7 1 146.74 111.88 45.11 o
11 7 1 2585.72 2642.84 82.80 o
12 7 1 55.01 -23.17 44.88 o
13 7 1 615.71 688.32 69.04 o
14 7 1 97.55 20.20 71.22 o
15 7 1 26.25 -5.46 81.00 o
1 8 1 846.90 830.87 51.27 o
2 8 1 589.70 641.97 43.42 o
3 8 1 14445.74 14127.70 172.91 o
4 8 1 2016.06 1842.15 55.89 o
5 8 1 1197.69 1221.04 69.34 o
6 8 1 3158.06 3075.08 96.78 o
7 8 1 103.51 74.03 42.93 o
8 8 1 0.20 0.21 39.35 o
9 8 1 1104.56 978.69 110.31 o
10 8 1 479.66 436.85 54.35 o
11 8 1 419.47 444.15 52.58 o
12 8 1 801.26 922.40 65.79 o
13 8 1 84.80 18.52 59.32 o
14 8 1 18.56 56.71 73.99 o
15 8 1 27.21 -73.99 82.02 o
0 9 1 4.28 29.86 72.77 o
1 9 1 3016.36 2936.00 73.27 o
2 9 1 5331.94 5001.89 99.94 o
3 9 1 74.50 101.32 32.33 o
4 9 1 6019.78 5960.48 103.41 o
5 9 1 2708.23 2758.21 96.30 o
6 9 1 380.07 372.79 57.59 o
7 9 1 212.29 154.00 54.37 o
8 9 1 3.85 -8.42 44.75 o
9 9 1 275.41 247.73 56.00 o
10 9 1 1427.31 1323.84 81.50 o
11 9 1 916.58 1028.41 71.95 o
12 9 1 16.29 64.26 54.04 o
13 9 1 372.04 403.16 74.12 o
14 9 1 65.67 19.13 81.57 o
1 10 1 661.73 578.87 53.94 o
2 10 1 2073.77 2139.42 87.38 o