#------------------------------------------------------------------------------
#$Date: 2016-04-03 06:36:18 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181260 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/38/2233874.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_2233874_Fobs
loop_
_publ_author_name
'Ge, Guo-Ping'
'Li, Chun-Yan'
'Gu, Cheng-Hao'
'Li, Mao-He'
'Xu, Xiao-Nan'
_publ_section_title
;
 (Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')bis[2-(5-methyl-3-phenylpyrazin-2-yl-\k<i>N</i>^1^)phenyl-\k<i>C</i>^1^]iridium(III)
;
_journal_coeditor_code           HY2507
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m306
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 106.088
_cell_angle_gamma                90.000
_cell_length_a                   11.0776
_cell_length_b                   26.0210
_cell_length_c                   12.1553
_exptl_crystal_F_000             3762.00
_reflns_d_resolution_high        0.8378
_cod_data_source_file            hy2507Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' ggp in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            371.42
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 41695.63 41644.27 83.52 o
3 0 0 12329.92 12552.05 114.95 o
4 0 0 4725.41 4782.29 66.57 o
5 0 0 29648.75 29376.04 126.66 o
6 0 0 1404.71 1471.83 44.29 o
7 0 0 17553.22 16595.77 78.89 o
8 0 0 5964.84 6085.84 139.30 o
9 0 0 12026.38 12087.39 276.95 o
10 0 0 9627.33 9160.26 284.01 o
11 0 0 1170.88 1115.17 123.95 o
12 0 0 3299.92 3130.64 148.08 o
2 1 0 4276.53 4295.06 34.52 o
3 1 0 2997.35 2688.13 43.48 o
4 1 0 21955.61 21113.95 209.56 o
5 1 0 1785.37 1679.28 54.62 o
6 1 0 16026.43 15654.15 107.87 o
7 1 0 1518.69 1479.21 40.32 o
8 1 0 11569.24 11532.70 129.71 o
9 1 0 7119.92 6912.37 69.74 o
10 1 0 1395.00 1449.40 51.22 o
11 1 0 2981.29 2938.73 75.27 o
12 1 0 2.77 59.69 65.27 o
2 2 0 52.04 85.28 17.32 o
3 2 0 2083.35 2010.85 42.84 o
4 2 0 397.92 427.97 37.33 o
5 2 0 1033.58 977.17 44.37 o
6 2 0 2310.91 2496.08 77.03 o
7 2 0 501.54 415.47 42.99 o
8 2 0 944.69 988.42 45.11 o
9 2 0 1499.72 1417.22 40.55 o
10 2 0 11.53 6.66 52.05 o
11 2 0 3.74 114.90 50.23 o
12 2 0 37.29 102.34 60.34 o
1 3 0 48722.39 54616.75 739.33 o
2 3 0 2705.91 2770.55 28.76 o
3 3 0 3655.41 3409.50 36.80 o
4 3 0 3489.15 3420.68 50.85 o
5 3 0 4142.77 4026.38 42.26 o
6 3 0 9670.70 9792.47 66.37 o
7 3 0 78.44 65.73 38.16 o
8 3 0 3781.73 3754.02 39.41 o
9 3 0 1921.36 1760.22 86.56 o
10 3 0 154.09 165.39 39.74 o
11 3 0 1805.92 1609.19 53.63 o
12 3 0 59.11 39.50 66.30 o
0 4 0 62574.33 73692.67 205.25 o
1 4 0 12908.28 13028.97 37.31 o
2 4 0 24245.21 24038.38 102.34 o
3 4 0 27387.60 27978.29 56.24 o
4 4 0 9010.75 8494.34 44.17 o
5 4 0 19250.28 18452.52 314.93 o
6 4 0 22.41 0.00 67.92 o
7 4 0 32848.55 32565.04 352.06 o
8 4 0 4238.01 4031.25 126.23 o
9 4 0 5881.08 5666.28 240.43 o
10 4 0 6995.03 6893.00 144.64 o
11 4 0 509.58 494.97 61.58 o
12 4 0 2709.31 2736.49 84.05 o
1 5 0 124044.17 150203.08 3314.72 o
2 5 0 9598.53 8891.16 304.49 o
3 5 0 18608.01 18508.09 159.75 o
4 5 0 22970.53 22422.19 115.02 o
5 5 0 1477.92 1527.03 68.26 o
6 5 0 31769.37 31439.54 388.16 o
7 5 0 4160.82 4313.63 64.22 o
8 5 0 19150.75 18591.91 472.80 o
9 5 0 6764.19 6802.66 77.66 o
10 5 0 2803.00 2523.83 137.54 o
11 5 0 3390.53 3598.22 114.02 o
12 5 0 3.14 24.05 68.56 o
0 6 0 38169.19 44074.34 506.64 o
1 6 0 12945.10 13641.00 75.31 o
2 6 0 14602.46 13893.79 73.88 o
3 6 0 10161.93 9934.76 34.60 o
4 6 0 1701.69 1589.40 34.03 o
5 6 0 11263.07 11423.77 280.75 o
6 6 0 1175.00 882.77 165.07 o
7 6 0 6855.51 6863.49 90.65 o
8 6 0 1319.54 1082.65 106.44 o
9 6 0 5476.02 5743.27 77.11 o
10 6 0 1782.88 1701.79 70.89 o
11 6 0 40.45 0.00 57.75 o
12 6 0 511.57 610.56 71.09 o
1 7 0 5635.37 5739.54 54.22 o
2 7 0 2796.88 2733.22 45.33 o
3 7 0 12.35 35.99 46.94 o
4 7 0 1768.96 1797.99 79.27 o
5 7 0 444.08 494.31 33.05 o
6 7 0 2852.46 3032.66 58.23 o
7 7 0 12.02 35.97 49.35 o
8 7 0 963.41 878.25 86.28 o
9 7 0 1445.49 1228.05 64.51 o
10 7 0 16.73 0.00 58.56 o
11 7 0 130.59 160.89 68.10 o
12 7 0 0.34 26.90 70.61 o
0 8 0 30382.74 32011.59 454.72 o
1 8 0 1841.83 1866.05 42.04 o
2 8 0 20525.78 20634.92 210.75 o
3 8 0 49378.26 51105.95 294.26 o
4 8 0 3392.47 3079.77 38.97 o
5 8 0 20993.40 19813.54 125.17 o
6 8 0 693.40 1248.13 555.80 o
7 8 0 12900.63 12798.52 67.72 o
8 8 0 3713.65 4056.95 250.21 o
9 8 0 1762.26 1713.34 78.61 o
10 8 0 2735.08 2752.20 85.38 o
11 8 0 217.78 244.45 65.24 o
12 8 0 1680.33 1595.73 79.55 o
1 9 0 86469.15 91821.83 1653.87 o
2 9 0 8602.29 8505.46 65.50 o
3 9 0 38891.00 39561.86 482.36 o
4 9 0 31704.89 32252.20 177.25 o
5 9 0 1517.07 1399.84 37.25 o
6 9 0 25047.20 23989.48 215.88 o
7 9 0 2594.52 2753.25 203.46 o
8 9 0 15010.17 14946.11 246.21 o
9 9 0 5258.26 5673.71 95.95 o
10 9 0 747.71 1182.83 131.10 o
11 9 0 3585.33 3515.44 86.22 o
12 9 0 25.25 158.51 72.80 o
0 10 0 18620.70 20841.44 69.70 o
1 10 0 61.43 325.94 117.22 o
2 10 0 40665.36 41721.17 661.79 o
3 10 0 9896.09 9675.83 180.46 o
4 10 0 7942.32 7862.90 74.18 o
5 10 0 12267.61 11819.30 159.24 o
6 10 0 1059.97 1066.42 40.49 o
7 10 0 9654.04 9586.40 160.62 o
8 10 0 4333.09 4451.88 105.55 o
9 10 0 1434.77 1571.49 100.56 o
10 10 0 2334.02 2335.38 99.28 o
11 10 0 532.72 730.55 70.64 o
12 10 0 2298.43 2379.09 149.32 o
1 11 0 4377.53 4331.16 36.80 o
2 11 0 2747.61 2859.26 48.91 o
3 11 0 4990.07 5193.60 55.41 o
4 11 0 3357.94 3069.63 52.33 o
5 11 0 2284.25 2323.70 59.94 o
6 11 0 1271.37 1315.49 123.58 o
7 11 0 995.71 1105.68 168.22 o
8 11 0 338.11 278.07 64.31 o
9 11 0 137.37 293.37 66.21 o
10 11 0 102.95 63.99 92.19 o
11 11 0 18.51 68.64 64.65 o
0 12 0 24172.44 24701.94 318.04 o
1 12 0 1290.50 1384.40 25.38 o
2 12 0 10742.74 10667.97 57.43 o
3 12 0 5270.09 5552.09 87.94 o
4 12 0 658.18 617.42 24.06 o
5 12 0 3560.69 3370.04 277.51 o
6 12 0 699.45 733.36 87.52 o
7 12 0 4145.47 4089.88 86.09 o
8 12 0 362.30 977.11 249.47 o
9 12 0 1971.84 1942.69 93.18 o
10 12 0 2139.13 2261.98 124.59 o
11 12 0 6.68 0.00 83.90 o
1 13 0 30467.27 31027.91 165.12 o
2 13 0 6992.28 6978.20 34.00 o
3 13 0 5839.03 5474.45 61.65 o
4 13 0 18854.45 19017.83 465.65 o
5 13 0 1875.41 1860.25 42.04 o
6 13 0 19042.17 18944.46 85.70 o
7 13 0 1054.04 1259.08 99.57 o
8 13 0 6562.11 6721.16 103.40 o
9 13 0 4758.16 4908.02 268.91 o
10 13 0 2487.06 2719.10 115.37 o
11 13 0 3994.04 3904.91 113.44 o
0 14 0 49337.22 49351.80 724.14 o
1 14 0 3118.66 2950.60 65.54 o
2 14 0 25710.87 24671.84 62.80 o
3 14 0 6195.04 6074.20 52.09 o
4 14 0 3622.21 3516.48 63.34 o
5 14 0 18405.05 18104.96 104.53 o
6 14 0 42.59 231.47 139.15 o
7 14 0 10322.06 10648.24 237.36 o
8 14 0 2143.37 2197.74 82.90 o
9 14 0 4789.91 5039.76 222.81 o
10 14 0 3246.63 3354.56 174.77 o
11 14 0 281.37 278.46 96.07 o
1 15 0 9578.24 9596.67 97.14 o
2 15 0 232.60 223.05 48.22 o
3 15 0 6590.23 6489.64 99.45 o
4 15 0 2558.76 2327.90 73.84 o
5 15 0 32.24 53.03 56.26 o
6 15 0 4536.65 4491.97 49.37 o
7 15 0 1551.03 1645.79 60.92 o
8 15 0 1953.87 1958.58 93.90 o
9 15 0 684.08 777.44 69.18 o
10 15 0 979.55 1095.64 137.23 o
11 15 0 1093.42 943.36 96.50 o
0 16 0 68.31 14.55 64.81 o
1 16 0 335.78 369.59 31.01 o
2 16 0 444.28 477.86 27.54 o
3 16 0 454.92 485.67 26.70 o
4 16 0 375.16 336.77 24.47 o
5 16 0 914.60 995.48 31.03 o
6 16 0 59.85 24.43 32.75 o
7 16 0 1330.68 1131.01 61.98 o
8 16 0 607.47 649.42 111.71 o
9 16 0 121.36 234.21 89.63 o
10 16 0 242.70 301.25 90.77 o
1 17 0 15197.91 15437.62 126.99 o
2 17 0 8162.21 8042.87 99.30 o
3 17 0 8103.63 8031.92 81.81 o
4 17 0 9018.90 8885.27 50.93 o
5 17 0 641.88 689.87 55.89 o
6 17 0 6816.72 6812.51 200.66 o
7 17 0 307.45 259.16 98.72 o
8 17 0 2012.82 1905.00 107.82 o
9 17 0 1403.73 1390.12 125.95 o
10 17 0 253.36 254.57 72.55 o
0 18 0 22253.73 22155.50 559.81 o
1 18 0 753.59 721.63 32.19 o
2 18 0 17687.91 17298.28 165.89 o
3 18 0 5883.53 6083.59 42.72 o
4 18 0 5768.92 5721.05 61.37 o
5 18 0 17011.26 17011.49 199.01 o
6 18 0 4.04 0.00 54.81 o
7 18 0 8459.46 8222.54 386.78 o
8 18 0 3358.94 3024.26 204.98 o
9 18 0 2709.98 2671.99 129.22 o
10 18 0 2523.71 2679.46 211.56 o
1 19 0 14288.64 14211.31 75.93 o
2 19 0 3506.26 3551.81 45.01 o
3 19 0 5215.01 5189.12 78.34 o
4 19 0 6955.15 7193.17 118.22 o
5 19 0 80.88 90.90 44.22 o
6 19 0 4509.85 4417.03 223.74 o
7 19 0 624.78 729.60 78.74 o
8 19 0 2038.81 1885.99 156.64 o
9 19 0 883.23 1075.63 114.74 o
10 19 0 1115.54 1353.95 164.29 o
0 20 0 485.82 510.40 49.32 o
1 20 0 386.38 463.73 43.99 o
2 20 0 1777.89 1804.93 43.79 o
3 20 0 261.86 265.82 55.09 o
4 20 0 119.03 166.86 61.22 o
5 20 0 513.14 484.09 36.11 o
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7 20 0 422.76 424.67 93.07 o
8 20 0 10.08 25.78 83.75 o
9 20 0 1136.51 625.29 207.40 o
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2 21 0 477.92 545.22 55.97 o
3 21 0 2683.80 2558.72 47.75 o
4 21 0 1721.58 1660.76 51.51 o
5 21 0 691.79 682.91 36.42 o
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7 21 0 255.45 79.14 118.34 o
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9 21 0 536.12 518.35 155.98 o
0 22 0 623.48 708.93 112.55 o
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8 22 0 1273.26 1074.47 182.44 o
1 23 0 4417.97 4350.54 89.37 o
2 23 0 3309.08 3441.72 61.38 o
3 23 0 7876.26 7455.01 187.13 o
4 23 0 6939.98 6585.79 278.19 o
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6 23 0 7752.35 6323.08 213.10 o
7 23 0 243.27 406.36 173.43 o
8 23 0 3143.89 3375.10 156.62 o
0 24 0 2426.26 2349.25 85.00 o
1 24 0 74.48 27.01 59.86 o
2 24 0 2983.70 2919.06 93.68 o
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4 24 0 332.99 271.90 39.04 o
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1 25 0 12.70 64.48 65.76 o
2 25 0 1060.82 1010.96 51.57 o
3 25 0 25.41 101.14 43.35 o
4 25 0 283.26 229.52 43.38 o
5 25 0 12.34 38.36 40.13 o
6 25 0 124.31 335.60 184.29 o
7 25 0 34.50 88.75 208.02 o
0 26 0 3070.68 3190.75 156.25 o
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4 27 0 4720.52 4417.83 235.63 o
5 27 0 188.72 193.96 96.17 o
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1 28 0 599.18 653.01 69.04 o
2 28 0 3876.05 3789.95 142.74 o
3 28 0 1824.10 1634.05 83.03 o
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1 29 0 223.08 257.32 107.23 o
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3 29 0 36.24 67.37 65.74 o
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0 30 0 723.05 598.97 163.18 o
1 30 0 187.57 230.42 97.06 o
2 30 0 854.18 559.59 102.11 o
3 30 0 169.74 41.09 118.50 o
-12 1 1 11.76 218.28 83.63 o
-11 1 1 1709.14 1664.47 64.11 o
-10 1 1 136.57 121.67 65.01 o
-9 1 1 6315.86 6098.95 65.51 o
-8 1 1 5280.89 5137.16 47.02 o
-7 1 1 2434.33 2340.81 43.46 o
-6 1 1 8835.19 8731.50 61.74 o
-5 1 1 1686.32 1834.73 45.99 o
-4 1 1 9127.61 9120.57 81.82 o
-3 1 1 12134.47 12165.90 86.38 o
-2 1 1 21918.14 22310.67 122.01 o
1 1 1 31261.88 32924.13 173.08 o
2 1 1 2718.50 2623.42 37.21 o
3 1 1 936.14 938.25 60.40 o
4 1 1 3676.07 3483.13 44.30 o
5 1 1 4357.37 4414.08 60.46 o
6 1 1 9308.48 8902.13 78.12 o
7 1 1 3.95 157.91 174.43 o
8 1 1 6401.90 6324.06 119.92 o
9 1 1 223.67 172.73 46.88 o
10 1 1 707.12 782.24 78.53 o
11 1 1 2503.12 2428.53 130.43 o
12 1 1 119.28 142.47 54.85 o
-12 2 1 3534.72 3371.41 139.25 o
-11 2 1 88.37 65.03 59.70 o
-10 2 1 13678.08 13465.87 254.02 o
-9 2 1 3843.80 3832.28 95.98 o
-8 2 1 13839.05 13411.21 160.01 o
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-6 2 1 1533.95 1591.88 32.12 o
-5 2 1 29907.99 30002.55 130.60 o
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-2 2 1 20529.39 20748.82 112.28 o
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3 2 1 8937.65 8686.53 95.07 o
4 2 1 12158.51 11549.59 50.86 o
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10 2 1 4923.13 4792.04 169.04 o
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-11 3 1 4942.48 4956.57 141.41 o
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-8 3 1 5842.94 5625.73 74.84 o
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-6 3 1 34619.52 34802.32 88.70 o
-5 3 1 287.72 301.88 21.45 o
-4 3 1 21990.49 21068.72 155.25 o
-3 3 1 24867.60 25178.28 128.39 o
-2 3 1 52492.88 55944.74 880.01 o
-1 3 1 57366.41 67024.61 1687.90 o
1 3 1 64527.38 72182.59 2289.60 o
2 3 1 286.48 423.31 30.59 o
3 3 1 14411.11 14903.63 197.53 o
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-12 5 1 34.23 42.44 80.24 o
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-7 5 1 39.48 0.00 41.09 o
-6 5 1 8563.46 8955.82 54.10 o
-5 5 1 74.01 60.60 42.99 o
-4 5 1 7674.74 8026.44 37.36 o
-3 5 1 349.58 384.87 20.06 o
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0 5 1 32.23 75.16 16.30 o
1 5 1 27892.56 28066.58 243.14 o
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3 5 1 887.32 836.72 43.95 o
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