#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/09/2230965.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_2230965_Fobs
loop_
_publ_author_name
'Wang, Xia'
'Niu, Jun-long'
_publ_section_title
;
 Bis{\m-1-[(2-ethyl-1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzotriazole}bis(iodidocadmium)
;
_journal_coeditor_code           ZQ2107
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m882
_journal_volume                  67
_journal_year                    2011
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.849
_cell_angle_beta                 86.020
_cell_angle_gamma                77.538
_cell_length_a                   7.8323
_cell_length_b                   10.0657
_cell_length_c                   11.2335
_exptl_crystal_F_000             548.00
_reflns_d_resolution_high        0.8002
_[local]_cod_data_source_file    zq2107Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 20110578 in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            234.11
_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'
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 8444.40 8633.10 125.36 o
3 0 0 68.99 87.03 4.73 o
4 0 0 12676.11 12125.04 110.58 o
5 0 0 4781.60 4573.10 77.00 o
6 0 0 0.55 -4.55 6.55 o
7 0 0 417.16 386.09 22.16 o
8 0 0 176.10 186.91 19.17 o
9 0 0 2171.63 2150.30 83.07 o
-9 1 0 379.84 430.39 38.01 o
-8 1 0 337.80 345.85 25.79 o
-7 1 0 46.70 50.12 9.08 o
-6 1 0 3730.17 3723.18 63.15 o
-5 1 0 1657.34 1650.62 31.91 o
-4 1 0 2080.60 2115.98 43.68 o
-3 1 0 9921.84 10158.27 118.82 o
-2 1 0 22957.54 21493.73 181.23 o
-1 1 0 3616.22 3697.20 41.79 o
1 1 0 9209.00 8956.89 265.87 o
2 1 0 4994.58 5088.55 55.14 o
3 1 0 4503.27 4480.18 40.90 o
4 1 0 2702.28 2801.14 34.60 o
5 1 0 6.96 15.35 5.01 o
6 1 0 2156.72 2223.50 51.97 o
7 1 0 1244.60 1205.14 44.08 o
8 1 0 0.28 6.27 8.08 o
9 1 0 314.16 288.56 29.12 o
-9 2 0 264.19 278.97 33.63 o
-8 2 0 145.92 153.07 20.22 o
-7 2 0 63.15 83.25 10.24 o
-6 2 0 507.38 510.87 20.89 o
-5 2 0 6920.85 6960.61 74.79 o
-4 2 0 205.32 221.78 9.68 o
-3 2 0 8394.59 8239.68 127.21 o
-2 2 0 6238.15 6305.45 84.28 o
-1 2 0 29544.34 26939.83 192.21 o
0 2 0 17464.96 16319.07 121.98 o
1 2 0 24115.72 22073.43 309.52 o
2 2 0 1082.51 1191.08 21.25 o
3 2 0 159.22 183.30 9.60 o
4 2 0 11463.75 11554.01 125.02 o
5 2 0 1509.79 1401.65 38.71 o
6 2 0 3258.66 3238.36 68.84 o
7 2 0 402.61 403.52 24.92 o
8 2 0 1537.46 1518.20 68.21 o
9 2 0 196.04 192.31 20.90 o
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-4 3 0 340.88 352.88 16.13 o
-3 3 0 4966.84 5082.11 77.72 o
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-1 3 0 38969.36 35032.05 220.35 o
0 3 0 18678.13 18071.37 137.31 o
1 3 0 331.92 357.23 9.41 o
2 3 0 3067.34 3109.96 62.37 o
3 3 0 1178.75 1146.72 25.56 o
4 3 0 19685.96 18813.22 203.34 o
5 3 0 160.18 165.30 10.83 o
6 3 0 1091.07 1080.65 36.09 o
7 3 0 101.13 87.18 12.39 o
8 3 0 3692.87 3558.30 97.67 o
9 3 0 212.46 277.39 32.15 o
-8 4 0 489.33 547.45 61.96 o
-7 4 0 1389.14 1338.35 56.57 o
-6 4 0 0.43 10.14 7.96 o
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-4 4 0 5118.14 5230.09 69.98 o
-3 4 0 450.58 429.47 19.43 o
-2 4 0 886.15 874.75 15.53 o
-1 4 0 890.90 920.36 17.41 o
0 4 0 6465.25 6849.31 59.13 o
1 4 0 8325.34 8724.24 79.47 o
2 4 0 5339.76 5195.92 171.43 o
3 4 0 64.54 61.88 13.05 o
4 4 0 339.60 335.78 11.69 o
5 4 0 9148.71 9450.79 108.69 o
6 4 0 825.80 753.25 28.63 o
7 4 0 4.56 14.65 6.68 o
8 4 0 63.03 73.80 27.79 o
9 4 0 732.21 630.07 56.97 o
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-6 5 0 1770.71 1807.21 55.12 o
-5 5 0 887.75 919.43 33.21 o
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-3 5 0 154.56 137.90 9.97 o
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0 5 0 2569.64 2517.37 33.56 o
1 5 0 3473.65 3456.39 49.44 o
2 5 0 2024.08 1994.89 25.96 o
3 5 0 19196.62 18254.03 324.14 o
4 5 0 1735.12 1671.10 73.51 o
5 5 0 4441.22 4474.63 58.29 o
6 5 0 21.74 40.14 6.73 o
7 5 0 613.31 604.27 51.26 o
8 5 0 1719.42 1696.21 107.56 o
9 5 0 394.30 371.73 45.84 o
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-5 6 0 22.38 17.18 8.85 o
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-3 6 0 1085.82 1101.75 34.18 o
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-1 6 0 8207.20 8183.29 79.04 o
0 6 0 2296.76 2311.54 44.44 o
1 6 0 2447.14 2445.65 72.33 o
2 6 0 34.27 45.56 4.18 o
3 6 0 7718.98 7394.90 201.02 o
4 6 0 173.12 178.36 24.74 o
5 6 0 0.46 -9.26 14.81 o
6 6 0 36.44 43.05 16.07 o
7 6 0 1032.29 1074.17 70.50 o
8 6 0 821.13 802.88 64.18 o
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-4 7 0 665.07 634.28 31.28 o
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-1 7 0 305.44 281.01 14.95 o
0 7 0 8765.81 8460.45 108.91 o
1 7 0 2186.76 2327.19 56.25 o
2 7 0 160.60 136.77 7.72 o
3 7 0 174.74 231.23 29.11 o
4 7 0 3188.28 3318.84 150.18 o
5 7 0 1155.80 1118.51 81.81 o
6 7 0 34.25 33.20 16.88 o
7 7 0 172.73 230.53 71.55 o
8 7 0 306.75 354.11 44.82 o
9 7 0 879.96 830.68 71.04 o
-5 8 0 2.28 1.76 16.29 o
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-3 8 0 412.95 387.82 24.39 o
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-1 8 0 357.46 348.58 19.52 o
0 8 0 1949.63 1937.60 52.46 o
1 8 0 235.08 210.02 14.05 o
2 8 0 1136.38 1207.54 31.76 o
3 8 0 4477.54 4523.65 150.49 o
4 8 0 757.80 780.27 56.36 o
5 8 0 1.69 22.31 17.20 o
6 8 0 17.19 4.56 14.88 o
7 8 0 2187.89 2076.09 128.82 o
8 8 0 351.20 358.78 103.54 o
-5 9 0 562.05 615.73 52.24 o
-4 9 0 224.30 230.59 21.22 o
-3 9 0 1.83 -12.35 12.35 o
-2 9 0 1496.25 1524.58 49.30 o
-1 9 0 1256.15 1211.00 45.78 o
0 9 0 203.42 161.30 16.40 o
1 9 0 2.09 5.62 6.44 o
2 9 0 1701.09 1911.00 131.68 o
3 9 0 98.38 89.88 21.01 o
4 9 0 1149.57 1074.49 69.04 o
5 9 0 123.38 169.86 29.62 o
6 9 0 14.05 13.12 15.38 o
7 9 0 574.70 621.31 77.58 o
8 9 0 399.47 419.63 84.25 o
-3 10 0 270.22 253.10 24.56 o
-2 10 0 177.50 115.56 15.70 o
-1 10 0 1099.42 1063.88 45.41 o
0 10 0 2.68 7.13 14.00 o
1 10 0 241.98 162.55 30.14 o
2 10 0 423.67 420.04 35.58 o
3 10 0 483.60 532.15 80.57 o
4 10 0 1254.85 1200.22 76.54 o
5 10 0 175.77 264.78 39.00 o
6 10 0 217.98 228.03 36.67 o
7 10 0 147.72 110.41 33.75 o
-2 11 0 225.77 243.95 32.62 o
-1 11 0 3.51 28.10 15.80 o
0 11 0 18.87 40.98 23.14 o
1 11 0 0.14 -6.04 20.46 o
2 11 0 1365.79 1451.76 69.05 o
3 11 0 15.81 21.79 15.34 o
4 11 0 43.03 78.73 22.89 o
5 11 0 137.96 75.90 24.75 o
6 11 0 536.78 675.90 64.66 o
0 12 0 55.48 63.16 22.92 o
1 12 0 6.21 2.27 32.83 o
2 12 0 345.11 343.96 57.34 o
3 12 0 816.85 771.63 53.78 o
4 12 0 8.45 0.80 28.48 o
-3 -12 1 79.00 71.63 47.11 o
-2 -12 1 167.75 161.87 33.26 o
-1 -12 1 17.03 22.58 50.63 o
-5 -11 1 13.51 24.69 18.52 o
-4 -11 1 268.05 271.16 39.61 o
-3 -11 1 874.18 1039.09 59.34 o
-2 -11 1 12.09 8.87 13.25 o
-1 -11 1 38.43 43.44 19.47 o
0 -11 1 71.59 82.81 30.20 o
1 -11 1 1269.76 1422.45 70.69 o
2 -11 1 0.43 -7.18 7.18 o
-6 -10 1 120.84 134.02 31.39 o
-5 -10 1 349.60 358.14 96.42 o
-4 -10 1 108.52 111.62 40.21 o
-3 -10 1 176.33 167.09 28.95 o
-2 -10 1 1012.70 1238.48 94.71 o
-1 -10 1 317.46 280.92 28.23 o
0 -10 1 1.21 -13.76 13.76 o
1 -10 1 607.32 521.12 29.03 o
2 -10 1 730.96 764.24 44.14 o
3 -10 1 76.26 103.40 19.91 o
-7 -9 1 393.71 373.02 46.38 o
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-3 -9 1 123.75 112.34 32.44 o
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-1 -9 1 1801.87 1744.46 44.96 o
0 -9 1 434.62 465.81 23.44 o
1 -9 1 847.30 928.64 32.68 o
2 -9 1 1265.12 1263.06 40.53 o
3 -9 1 11.27 15.03 7.75 o
4 -9 1 205.48 173.97 21.83 o
-8 -8 1 499.97 553.90 58.30 o
-7 -8 1 95.43 84.76 26.22 o
-6 -8 1 54.68 45.03 43.31 o
-5 -8 1 64.41 57.36 18.87 o
-4 -8 1 5769.17 5819.35 330.83 o
-3 -8 1 28.08 39.92 15.22 o
-2 -8 1 182.41 171.25 24.94 o
-1 -8 1 0.11 14.18 9.94 o
0 -8 1 2504.99 2371.70 60.08 o
1 -8 1 441.83 503.23 27.06 o
2 -8 1 322.49 382.62 26.38 o
3 -8 1 74.87 60.54 10.06 o
4 -8 1 0.63 -8.72 8.72 o
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0 -7 1 388.59 415.09 22.27 o
1 -7 1 385.88 368.59 22.56 o
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3 -7 1 707.77 665.80 39.17 o
4 -7 1 186.45 193.68 16.33 o
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2 -6 1 2054.01 1952.58 31.05 o
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2 -4 1 2229.27 2338.83 30.46 o
3 -4 1 138.55 117.12 7.55 o
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5 -4 1 1633.09 1641.67 52.58 o
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7 -4 1 244.53 233.38 19.11 o
8 -4 1 28.21 33.99 19.76 o
-9 -3 1 335.40 290.51 39.51 o
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-6 -3 1 1333.04 1285.81 40.73 o
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-3 -3 1 5781.91 6085.54 60.85 o
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-1 -3 1 33909.84 29374.84 264.37 o
0 -3 1 1250.05 1252.21 17.71 o
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3 -3 1 3269.42 3176.54 56.92 o
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2 3 1 28686.66 26473.21 322.86 o
3 3 1 2278.36 2375.11 31.25 o
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-1 5 12 870.19 898.32 48.83 o
0 5 12 153.63 138.53 19.96 o
1 5 12 1.78 -3.76 10.27 o
2 5 12 22.51 18.15 16.05 o
3 5 12 643.53 582.59 67.90 o
4 5 12 850.71 886.35 57.32 o
5 5 12 0.05 9.36 13.66 o
-2 6 12 32.64 29.63 14.50 o
-1 6 12 23.76 48.46 14.98 o
0 6 12 575.14 525.52 44.05 o
1 6 12 346.01 370.67 35.64 o
2 6 12 255.66 240.37 23.68 o
3 6 12 0.09 -16.92 16.92 o
4 6 12 135.17 128.74 24.11 o
5 6 12 633.12 600.86 48.32 o
-1 7 12 953.25 1059.36 62.68 o
0 7 12 190.96 215.26 28.30 o
1 7 12 0.32 2.01 12.08 o
2 7 12 15.73 13.28 8.56 o
3 7 12 1028.53 882.21 70.79 o
4 7 12 471.60 532.45 54.99 o
0 8 12 180.79 176.67 23.47 o
1 8 12 0.50 -0.90 9.10 o
2 8 12 97.65 116.62 20.77 o
3 8 12 474.42 458.35 41.56 o
-1 -2 13 4.46 2.12 12.62 o
0 -2 13 331.13 297.70 35.36 o
1 -2 13 427.64 378.91 33.36 o
-2 -1 13 19.13 36.95 22.61 o
-1 -1 13 672.61 650.08 60.96 o
0 -1 13 437.88 436.06 38.52 o
1 -1 13 133.71 122.18 19.95 o
2 -1 13 10.33 4.88 12.12 o
-2 0 13 54.08 28.45 13.39 o
-1 0 13 314.82 355.60 37.13 o
0 0 13 82.25 44.60 14.44 o
1 0 13 102.55 61.82 14.88 o
2 0 13 10.40 -0.91 11.53 o
3 0 13 150.73 133.56 25.29 o
-3 1 13 7.17 -5.96 10.09 o
-2 1 13 8.80 13.31 9.49 o
-1 1 13 551.11 528.16 35.24 o
0 1 13 1150.79 1237.66 58.61 o
1 1 13 162.04 183.16 23.58 o
2 1 13 18.81 2.08 11.22 o
3 1 13 111.86 153.36 25.88 o
-3 2 13 26.10 12.35 9.88 o
-2 2 13 450.17 485.96 32.22 o
-1 2 13 494.81 471.26 36.68 o
0 2 13 81.02 125.08 22.47 o
1 2 13 8.34 -11.83 11.83 o
2 2 13 84.53 116.53 21.63 o
3 2 13 1385.41 1311.20 71.58 o
4 2 13 67.03 47.81 23.58 o
-2 3 13 178.69 184.71 20.83 o
-1 3 13 101.42 111.87 16.79 o
0 3 13 601.18 612.89 41.11 o
1 3 13 13.81 32.27 15.72 o
2 3 13 8.52 -7.70 20.10 o
3 3 13 27.16 46.76 46.55 o
4 3 13 389.03 369.12 38.38 o
-2 4 13 391.22 393.68 34.12 o
-1 4 13 756.33 787.42 40.36 o
0 4 13 339.48 333.06 29.72 o
1 4 13 8.35 17.93 16.25 o
2 4 13 305.72 312.74 34.56 o
3 4 13 611.32 530.34 56.58 o
4 4 13 789.95 800.14 60.03 o
-1 5 13 2.07 -2.68 10.76 o
0 5 13 13.08 17.44 11.17 o
1 5 13 1.56 -16.04 16.04 o
2 5 13 454.00 496.30 52.03 o
3 5 13 104.08 113.99 24.59 o
0 6 13 120.04 121.58 20.34 o
1 6 13 1.43 -0.03 11.97 o
2 6 13 3.02 0.84 16.60 o
3 6 13 674.90 617.98 49.31 o
0 2 14 123.66 52.39 21.07 o
1 2 14 47.69 36.28 14.53 o
1 3 14 2.25 14.81 14.48 o