#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/46/2014621.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_2014621_Fobs
loop_
_publ_author_name
'Xu, Ying'
'Li, Hong-Xi'
'Zhang, Wen-Hua'
'Zhang, Yong'
'Lang, Jian-Ping'
_publ_section_title
;
 Di-\m-iodo-bis{[1,1'-methylenebis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)]copper(I)}
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m4
_journal_page_last               m6
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 112.249
_cell_angle_gamma                90.000
_cell_length_a                   17.9241
_cell_length_b                   11.7020
_cell_length_c                   14.3386
_exptl_crystal_F_000             1536.00
_reflns_d_resolution_high        0.7701
_[local]_cod_data_source_file    bm1589Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  _L040604a'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            594.93
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
4 0 0 148.79 757.77 140.54 o
6 0 0 200282.39 200494.31 1873.20 o
8 0 0 87534.21 84298.66 1108.65 o
10 0 0 104720.22 111567.30 1677.42 o
12 0 0 1603.82 1494.76 262.65 o
14 0 0 10335.23 9576.80 375.88 o
16 0 0 14082.39 14986.90 679.34 o
18 0 0 8715.17 10066.58 577.04 o
20 0 0 1020.14 527.30 297.98 o
3 1 0 30052.69 30140.79 237.06 o
5 1 0 40803.93 41127.53 318.02 o
7 1 0 19688.42 19708.35 215.10 o
9 1 0 683.22 626.33 66.24 o
11 1 0 2350.12 2309.73 136.38 o
13 1 0 16342.49 16567.12 335.35 o
15 1 0 11739.64 11456.89 364.21 o
17 1 0 1727.26 1832.90 205.83 o
19 1 0 125.04 177.00 121.71 o
21 1 0 1751.64 1629.28 239.84 o
0 2 0 50601.52 50191.12 620.41 o
2 2 0 9234.92 9731.87 112.15 o
4 2 0 353.54 434.04 67.71 o
6 2 0 32210.97 31475.58 276.39 o
8 2 0 15686.03 15249.34 265.20 o
10 2 0 3200.18 3172.65 174.30 o
12 2 0 8823.10 8454.07 208.85 o
14 2 0 4009.75 4303.86 225.24 o
16 2 0 1563.57 1503.00 194.23 o
18 2 0 568.77 530.44 147.09 o
20 2 0 740.36 680.38 144.52 o
1 3 0 69196.52 71847.61 584.68 o
3 3 0 11315.79 10705.50 126.03 o
5 3 0 18830.71 17889.61 222.99 o
7 3 0 20599.08 22277.23 242.29 o
9 3 0 8438.70 8909.36 171.44 o
11 3 0 1810.59 1655.13 140.75 o
13 3 0 13668.51 14227.31 315.36 o
15 3 0 13544.31 13485.66 343.20 o
17 3 0 8752.74 9248.30 518.20 o
19 3 0 25.28 242.05 118.15 o
21 3 0 3201.00 3030.35 320.31 o
0 4 0 85915.31 89726.65 997.01 o
2 4 0 25713.62 25697.64 280.51 o
4 4 0 4136.99 3854.98 91.36 o
6 4 0 5766.30 6312.73 140.75 o
8 4 0 16434.52 16410.41 217.00 o
10 4 0 32331.09 32967.15 406.16 o
12 4 0 21570.85 21008.75 333.73 o
14 4 0 526.14 344.99 189.65 o
16 4 0 4308.78 4155.46 249.15 o
18 4 0 14585.86 15186.10 470.33 o
20 4 0 7398.63 8107.28 434.73 o
1 5 0 1999.31 1591.70 93.91 o
3 5 0 71245.50 68451.62 531.24 o
5 5 0 52573.67 51822.96 414.80 o
7 5 0 5374.62 5479.25 124.01 o
9 5 0 8753.20 8519.27 183.07 o
11 5 0 11706.47 11757.15 212.12 o
13 5 0 16672.19 16870.57 350.72 o
15 5 0 1075.68 1094.77 145.15 o
17 5 0 1924.50 1866.52 235.25 o
19 5 0 2017.57 2050.31 262.60 o
0 6 0 340.54 276.15 76.23 o
2 6 0 832.28 919.06 65.96 o
4 6 0 359.36 463.96 68.06 o
6 6 0 613.38 712.91 81.67 o
8 6 0 1603.56 1883.47 136.69 o
10 6 0 939.58 1153.43 93.41 o
12 6 0 2270.54 2289.70 136.78 o
14 6 0 121.77 145.04 57.09 o
16 6 0 2.85 114.39 161.87 o
18 6 0 1350.24 909.92 119.58 o
1 7 0 16277.71 15967.69 194.36 o
3 7 0 98393.59 102700.45 674.01 o
5 7 0 65281.81 67934.74 578.61 o
7 7 0 7300.18 7914.81 230.12 o
9 7 0 8642.17 8646.94 168.06 o
11 7 0 14146.73 14259.04 286.91 o
13 7 0 19200.51 19937.22 544.87 o
15 7 0 1816.10 1845.49 210.12 o
17 7 0 201.43 252.30 136.84 o
19 7 0 1363.41 740.11 306.68 o
0 8 0 28833.19 29726.48 495.06 o
2 8 0 10026.81 9480.08 201.12 o
4 8 0 2673.20 2798.75 161.18 o
6 8 0 4094.21 4233.66 221.80 o
8 8 0 10698.02 10530.89 278.30 o
10 8 0 17563.83 17699.35 444.87 o
12 8 0 3807.72 3643.75 151.22 o
14 8 0 16.71 222.88 74.58 o
16 8 0 3448.13 3463.39 313.58 o
18 8 0 4606.12 4324.64 415.17 o
1 9 0 3.73 87.24 43.69 o
3 9 0 2070.19 1926.46 115.67 o
5 9 0 534.75 493.95 92.83 o
7 9 0 251.88 147.30 57.08 o
9 9 0 4831.72 4714.34 297.93 o
11 9 0 590.71 264.30 118.01 o
13 9 0 1292.57 731.44 168.35 o
15 9 0 4369.96 4627.66 398.66 o
17 9 0 620.64 510.70 144.93 o
0 10 0 390.20 248.59 71.18 o
2 10 0 7.98 41.37 62.49 o
4 10 0 2156.05 1866.50 140.91 o
6 10 0 59.41 169.77 81.24 o
8 10 0 4.30 7.01 99.45 o
10 10 0 578.68 366.86 184.49 o
12 10 0 3466.30 3430.23 278.91 o
14 10 0 988.83 668.83 161.22 o
16 10 0 228.99 301.24 192.88 o
1 11 0 504.59 365.22 52.78 o
3 11 0 4808.47 4908.93 179.09 o
5 11 0 3028.81 3379.17 190.68 o
7 11 0 6522.37 5761.69 382.30 o
9 11 0 709.69 490.14 142.50 o
11 11 0 579.22 648.10 124.97 o
13 11 0 3286.79 2950.91 332.41 o
0 12 0 20307.91 21079.04 603.76 o
2 12 0 4593.61 4542.32 142.32 o
4 12 0 537.80 417.90 76.04 o
6 12 0 7326.36 6844.11 366.30 o
8 12 0 6498.53 6947.74 417.96 o
10 12 0 5153.69 3416.58 346.20 o
12 12 0 219.53 422.22 156.05 o
1 13 0 56.24 200.91 70.97 o
3 13 0 948.44 888.84 154.47 o
5 13 0 747.73 577.14 128.67 o
7 13 0 14.14 60.58 199.56 o
9 13 0 56.65 12.98 77.04 o
11 13 0 499.94 271.24 100.06 o
0 14 0 5573.85 6117.06 565.02 o
2 14 0 2165.09 1808.38 264.74 o
4 14 0 0.29 306.72 96.64 o
6 14 0 1922.39 1931.61 286.62 o
8 14 0 2725.01 1920.62 297.43 o
1 15 0 369.86 430.74 121.59 o
3 15 0 1114.32 404.00 167.48 o
-21 1 1 923.96 799.13 173.39 o
-19 1 1 440.15 372.58 118.68 o
-17 1 1 2409.20 2292.30 230.81 o
-15 1 1 912.02 738.11 108.16 o
-13 1 1 319.29 337.72 87.98 o
-11 1 1 14287.18 15348.01 262.18 o
-9 1 1 46487.14 47980.76 528.85 o
-7 1 1 26879.33 25132.96 251.02 o
-5 1 1 10325.32 11336.31 202.74 o
-3 1 1 37051.73 37670.83 261.28 o
3 1 1 520.72 891.57 96.46 o
5 1 1 79779.64 79060.51 583.16 o
7 1 1 101909.00 100238.06 737.25 o
9 1 1 70969.59 73861.24 563.23 o
11 1 1 179.46 271.63 59.47 o
13 1 1 44050.58 43399.29 552.56 o
15 1 1 22145.32 23775.35 537.17 o
17 1 1 6658.45 6304.96 357.11 o
19 1 1 31.69 292.26 164.94 o
-20 2 1 769.57 388.64 121.30 o
-18 2 1 11705.42 11626.13 466.07 o
-16 2 1 34237.51 36000.16 583.90 o
-14 2 1 13550.10 13828.05 508.61 o
-12 2 1 358.46 526.20 106.88 o
-10 2 1 17838.94 18410.90 272.81 o
-8 2 1 83020.41 86055.31 706.03 o
-6 2 1 73663.98 74710.02 526.15 o
-4 2 1 13881.39 14090.45 227.44 o
-2 2 1 26476.15 26482.37 222.09 o
0 2 1 17213.53 16548.32 140.51 o
2 2 1 127411.02 130288.34 833.54 o
4 2 1 53069.60 52612.43 377.15 o
6 2 1 4383.16 4159.27 130.57 o
8 2 1 8448.91 8301.34 157.15 o
10 2 1 24703.75 24067.95 296.30 o
12 2 1 27132.01 27784.47 357.87 o
14 2 1 7611.59 7599.93 322.76 o
16 2 1 219.77 304.90 91.55 o
18 2 1 2165.80 2029.22 222.14 o
20 2 1 6100.90 6193.60 387.28 o
-21 3 1 7598.52 8240.21 497.27 o
-19 3 1 9861.32 10679.09 375.86 o
-17 3 1 469.08 206.32 96.37 o
-15 3 1 6024.05 6396.94 300.25 o
-13 3 1 34855.15 35326.27 560.98 o
-11 3 1 17248.32 18160.34 287.24 o
-9 3 1 4763.12 4655.30 142.28 o
-7 3 1 24815.33 24747.01 253.94 o
-5 3 1 23758.69 22343.21 214.66 o
-3 3 1 73995.06 72490.48 568.31 o
-1 3 1 990.87 1618.47 83.40 o
1 3 1 13368.70 13284.73 215.26 o
3 3 1 7988.58 7367.79 144.38 o
5 3 1 1509.79 1798.37 131.97 o
7 3 1 3180.88 3572.66 117.91 o
9 3 1 4415.85 4641.11 136.01 o
11 3 1 3427.15 3513.12 181.33 o
13 3 1 184.41 219.37 73.10 o
15 3 1 538.69 617.53 114.32 o
17 3 1 6382.99 6531.82 350.63 o
19 3 1 2169.64 2149.10 214.62 o
-20 4 1 187.07 262.89 128.30 o
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-16 4 1 7575.81 7403.08 316.62 o
-14 4 1 53.70 197.14 66.82 o
-12 4 1 5705.02 5367.92 249.79 o
-10 4 1 8162.58 7459.98 179.04 o
-8 4 1 18503.55 19207.94 293.94 o
-6 4 1 1826.11 1910.52 78.47 o
-4 4 1 23173.44 22106.86 271.18 o
-2 4 1 9646.47 9038.89 140.02 o
0 4 1 392.22 236.22 42.64 o
2 4 1 3529.50 3468.70 104.20 o
4 4 1 13916.62 12927.33 209.07 o
6 4 1 1431.75 1365.02 82.21 o
8 4 1 9435.00 9899.67 198.15 o
10 4 1 3294.73 3539.22 178.60 o
12 4 1 664.59 579.42 129.49 o
14 4 1 14.59 2.14 95.61 o
16 4 1 2991.16 2645.07 282.69 o
18 4 1 523.99 381.67 92.36 o
20 4 1 15.03 246.17 134.90 o
-19 5 1 4852.82 4760.05 350.34 o
-17 5 1 1292.17 924.26 166.96 o
-15 5 1 7929.76 8069.30 285.54 o
-13 5 1 17293.97 17700.84 336.33 o
-11 5 1 32814.25 33256.02 363.98 o
-9 5 1 4629.09 4465.92 139.73 o
-7 5 1 3288.61 2602.13 85.25 o
-5 5 1 41043.83 40911.29 694.81 o
-3 5 1 33192.92 32315.59 349.02 o
-1 5 1 13963.93 14661.83 215.55 o
1 5 1 6351.40 6974.91 138.10 o
3 5 1 5018.85 5337.57 123.60 o
5 5 1 17072.67 17476.99 195.33 o
7 5 1 22872.96 22133.06 281.79 o
9 5 1 10991.95 10757.45 200.57 o
11 5 1 741.36 646.41 74.33 o
13 5 1 1869.69 1397.07 150.29 o
15 5 1 4535.62 4776.48 274.57 o
17 5 1 8330.67 8550.06 343.20 o
19 5 1 1695.18 1279.03 393.16 o
-20 6 1 28.57 62.44 285.19 o
-18 6 1 1052.65 871.62 196.09 o
-16 6 1 1781.15 2057.70 185.09 o
-14 6 1 14112.97 13705.27 375.95 o
-12 6 1 421.36 500.03 90.48 o
-10 6 1 3994.13 3788.12 124.33 o
-8 6 1 18049.96 18730.97 280.55 o
-6 6 1 44413.70 42710.90 450.16 o
-4 6 1 123309.98 125518.32 759.97 o
-2 6 1 808.10 1143.29 70.30 o
0 6 1 22555.09 20809.47 232.41 o
2 6 1 97576.70 96306.72 824.84 o
4 6 1 102776.38 107111.20 737.77 o
6 6 1 10779.74 11143.81 161.65 o
8 6 1 22180.73 22987.54 387.24 o
10 6 1 56869.01 59477.47 667.95 o
12 6 1 34211.36 35502.70 507.55 o
14 6 1 3790.18 3424.72 237.72 o
16 6 1 4422.52 4650.56 283.03 o
18 6 1 8764.35 10672.30 545.57 o
-19 7 1 1473.09 1170.34 477.68 o
-17 7 1 219.97 189.07 76.28 o
-15 7 1 307.70 213.78 128.85 o
-13 7 1 347.56 225.29 68.20 o
-11 7 1 10173.16 10298.85 211.77 o
-9 7 1 2223.51 2002.80 173.56 o
-7 7 1 188.35 292.79 72.80 o
-5 7 1 3943.05 4351.40 171.92 o
-3 7 1 6949.96 6563.55 98.08 o
-1 7 1 14727.62 15102.55 183.73 o
1 7 1 317.34 295.92 46.82 o
3 7 1 1878.35 1843.85 80.60 o
5 7 1 2348.61 2238.69 106.78 o
7 7 1 7891.83 7825.60 160.03 o
9 7 1 4295.43 4024.09 128.03 o
11 7 1 605.75 547.92 86.71 o
13 7 1 521.24 411.49 86.31 o
15 7 1 2080.00 2286.52 308.63 o
17 7 1 871.56 648.18 170.91 o
-18 8 1 5.74 274.09 291.40 o
-16 8 1 299.74 404.31 129.33 o
-14 8 1 39.01 110.69 105.12 o
-12 8 1 1650.15 1126.48 197.99 o
-10 8 1 1399.90 1500.25 160.13 o
-8 8 1 1290.50 1233.82 146.61 o
-6 8 1 2203.93 2398.90 147.31 o
-4 8 1 11733.81 12066.29 287.95 o
-2 8 1 5018.90 5279.08 118.31 o
0 8 1 1061.59 1287.97 85.17 o
2 8 1 21985.30 23450.37 325.65 o
4 8 1 16659.21 16448.84 199.62 o
6 8 1 2429.65 2283.67 144.72 o
8 8 1 1172.92 954.74 63.03 o
10 8 1 17113.94 17644.95 290.83 o
12 8 1 5054.12 5022.61 208.93 o
14 8 1 455.29 461.24 118.53 o
16 8 1 1547.90 1587.75 240.83 o
-17 9 1 370.74 51.52 183.33 o
-15 9 1 2217.26 2245.33 325.61 o
-13 9 1 12665.82 13395.26 562.82 o
-11 9 1 7983.68 8543.34 481.14 o
-9 9 1 2382.09 2445.92 191.75 o
-7 9 1 194.67 224.45 61.17 o
-5 9 1 10846.90 10274.18 246.03 o
-3 9 1 23777.38 24705.52 249.90 o
-1 9 1 8395.25 8370.94 168.65 o
1 9 1 46.51 283.15 57.99 o
3 9 1 47.38 68.05 47.84 o
5 9 1 16140.06 16788.37 316.80 o
7 9 1 7925.54 8541.07 301.82 o
9 9 1 4313.98 4368.87 233.46 o
11 9 1 44.95 115.39 108.62 o
13 9 1 425.37 262.19 108.50 o
15 9 1 3834.82 3917.74 397.38 o
-16 10 1 7860.49 7775.01 506.57 o
-14 10 1 3583.68 4274.22 374.45 o
-12 10 1 14.35 255.94 99.88 o
-10 10 1 6133.92 6621.39 502.12 o
-8 10 1 20872.61 20696.98 559.12 o
-6 10 1 6052.08 5889.07 219.45 o
-4 10 1 419.56 375.59 97.31 o
-2 10 1 5983.52 6051.24 138.05 o
0 10 1 7988.51 8267.09 180.76 o
2 10 1 6841.58 6846.60 170.06 o
4 10 1 82.03 136.52 63.87 o
6 10 1 714.29 463.63 86.70 o
8 10 1 75.90 245.45 141.17 o
10 10 1 2211.33 2274.36 254.90 o
12 10 1 2902.15 2391.84 287.03 o
14 10 1 2014.83 1816.75 279.09 o
-15 11 1 397.39 369.92 136.06 o
-13 11 1 560.90 451.36 150.77 o
-11 11 1 780.20 624.01 174.71 o
-9 11 1 1792.66 1536.21 270.53 o
-7 11 1 4734.64 4644.92 305.01 o
-5 11 1 4.85 152.03 73.74 o
-3 11 1 2139.75 2167.75 133.86 o
-1 11 1 7322.38 7318.00 162.81 o
1 11 1 3346.09 3218.79 118.46 o
3 11 1 195.83 138.59 61.38 o
5 11 1 2207.37 2045.91 143.38 o
7 11 1 8011.21 7690.51 317.44 o
9 11 1 339.45 158.13 116.81 o
11 11 1 21.50 61.74 166.65 o
13 11 1 3363.42 3418.66 302.97 o
-12 12 1 184.50 180.69 112.03 o
-10 12 1 1539.61 1292.96 272.23 o
-8 12 1 3811.88 3280.23 279.22 o
-6 12 1 442.54 490.50 149.32 o
-4 12 1 72.85 109.61 61.94 o
-2 12 1 600.69 361.85 55.95 o
0 12 1 928.28 765.89 82.81 o
2 12 1 651.88 327.27 50.95 o
4 12 1 568.16 447.67 97.59 o
6 12 1 40.16 68.10 115.90 o
8 12 1 98.53 114.98 91.44 o
10 12 1 450.15 250.19 162.95 o
12 12 1 380.50 219.78 126.48 o
-11 13 1 1498.64 865.15 174.30 o
-9 13 1 4135.56 3459.58 320.10 o
-7 13 1 1298.07 1050.56 189.05 o
-5 13 1 269.14 -16.11 91.13 o
-3 13 1 8117.94 8367.52 416.84 o
-1 13 1 11116.78 11568.62 520.61 o
1 13 1 4268.92 4072.65 274.29 o
3 13 1 606.11 499.57 107.58 o
5 13 1 6104.53 6155.03 395.41 o
7 13 1 10541.70 10659.32 555.41 o
9 13 1 3067.04 2202.56 495.24 o
-8 14 1 1349.02 622.75 170.71 o
-6 14 1 2575.22 1818.32 217.78 o
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-2 14 1 131.44 229.06 350.24 o
0 14 1 1481.22 1852.68 325.46 o
2 14 1 2485.44 3237.11 328.28 o
4 14 1 1081.44 533.96 174.24 o
6 14 1 392.46 307.86 100.00 o
-3 15 1 103.24 489.35 146.66 o
-1 15 1 105.04 97.56 106.88 o
1 15 1 616.95 330.33 129.87 o
-22 0 2 2266.38 2109.69 334.71 o
-20 0 2 140.14 218.68 179.28 o
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0 0 2 113738.21 109418.10 907.78 o
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8 0 2 33073.80 32480.06 458.99 o
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12 0 2 75144.43 77854.10 1216.68 o
14 0 2 44357.47 42489.34 2100.40 o
16 0 2 12149.68 12478.18 630.82 o
18 0 2 453.38 235.81 208.11 o
20 0 2 8317.47 8425.56 694.76 o
-21 1 2 844.79 710.65 121.35 o
-19 1 2 6032.37 6271.72 369.82 o
-17 1 2 6657.28 6777.71 321.92 o
-15 1 2 10248.83 10205.20 335.17 o
-13 1 2 5762.16 6064.82 189.96 o
-11 1 2 35369.20 36775.59 378.48 o
-9 1 2 33704.76 33006.06 336.07 o
-7 1 2 18397.65 17781.05 208.20 o
-5 1 2 621.38 680.65 109.52 o
-3 1 2 99147.06 98784.22 600.12 o
-1 1 2 22887.80 23020.86 225.04 o
1 1 2 31678.89 31459.43 227.18 o
3 1 2 7638.87 8413.31 148.98 o
5 1 2 8259.04 7514.88 154.01 o
7 1 2 36446.11 37770.95 357.67 o
9 1 2 5905.23 6000.59 173.33 o
11 1 2 3140.02 3038.72 191.82 o
13 1 2 4826.29 4702.19 225.33 o
15 1 2 4188.61 3618.65 312.84 o
17 1 2 3303.83 3502.00 267.32 o
19 1 2 3911.11 3848.83 331.92 o
-22 2 2 1107.20 561.48 260.52 o
-20 2 2 2114.58 2727.34 297.30 o
-18 2 2 530.48 423.69 151.52 o
-16 2 2 1159.54 937.07 136.69 o
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