#------------------------------------------------------------------------------
#$Date: 2016-04-02 22:15:59 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180840 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/71/2017128.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_2017128_Fobs
loop_
_publ_author_name
'Chiarella, Gina M.'
'Melgarejo, Doris Y.'
'Fackler Jr, John P.'
_publ_section_title
;
 The neutral cluster
 amminehexa-\m~2~-chlorido-\m~4~-oxido-tris(1,4,6-triazabicyclo[3.3.0]oct-4-ene)tetracopper(II)
;
_journal_coeditor_code           FA3183
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m228
_journal_page_last               m230
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   17.5480
_cell_length_b                   17.5480
_cell_length_c                   7.8980
_exptl_crystal_F_000             1248.00
_reflns_d_resolution_high        0.7908
_cod_data_source_file            fa3183Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' g101-146 in R3              New: R3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            364.59
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
0 0 -9 16490.54 16957.59 1404.34 o
1 1 -9 5014.08 5397.93 516.22 o
-1 2 -9 2620.39 3677.12 446.56 o
2 2 -9 1338.70 1367.37 332.33 o
-3 3 -9 65.17 14.15 204.60 o
0 3 -9 2120.58 1720.05 348.12 o
3 3 -9 1151.73 1033.90 308.99 o
-5 4 -9 320.48 436.88 260.67 o
-2 4 -9 418.42 376.25 240.99 o
1 4 -9 774.24 846.77 303.50 o
4 4 -9 7331.35 7185.14 760.98 o
-7 5 -9 315.42 436.32 254.19 o
-4 5 -9 599.97 617.52 266.54 o
-1 5 -9 249.90 -26.36 220.37 o
2 5 -9 9321.52 9675.79 2042.73 o
-9 6 -9 1226.52 1198.29 425.18 o
-6 6 -9 3310.69 2953.70 430.79 o
-3 6 -9 736.39 823.04 359.66 o
0 6 -9 5319.07 5083.56 655.24 o
3 6 -9 4916.84 4614.31 652.38 o
-8 7 -9 2313.68 2593.95 413.28 o
-5 7 -9 822.88 668.54 366.82 o
-2 7 -9 4372.49 4591.72 630.62 o
1 7 -9 1564.68 1661.35 482.67 o
-7 8 -9 774.48 615.62 730.80 o
-4 8 -9 4624.48 4339.72 649.32 o
-1 8 -9 1250.75 1121.50 426.17 o
-6 9 -9 2157.08 2400.91 610.76 o
-3 9 -9 5124.47 4497.97 733.31 o
-1 1 -8 1333.60 1233.05 287.85 o
-3 2 -8 2103.54 2078.02 332.15 o
0 2 -8 1444.91 1776.78 316.37 o
-5 3 -8 9652.68 10181.75 598.66 o
-2 3 -8 3189.24 3994.92 415.65 o
1 3 -8 973.26 1048.80 271.43 o
-7 4 -8 1062.10 1338.39 303.24 o
-4 4 -8 14825.55 15311.41 717.66 o
-1 4 -8 1402.52 1578.74 311.98 o
2 4 -8 4311.75 4664.90 449.31 o
-9 5 -8 146.58 115.82 244.58 o
-6 5 -8 8484.17 8847.17 571.16 o
-3 5 -8 5465.11 6271.46 506.84 o
0 5 -8 4304.23 4533.10 446.55 o
3 5 -8 354.89 339.79 285.16 o
-11 6 -8 611.05 471.87 307.48 o
-8 6 -8 909.31 1029.22 293.14 o
-5 6 -8 11485.67 12656.23 669.54 o
-2 6 -8 2155.09 2333.07 355.75 o
1 6 -8 9750.21 10744.64 1104.99 o
4 6 -8 242.59 490.79 321.98 o
-13 7 -8 1616.21 1083.90 607.74 o
-10 7 -8 228.82 270.95 228.87 o
-7 7 -8 6514.32 6582.40 529.14 o
-4 7 -8 3207.59 3997.40 549.28 o
-1 7 -8 7856.31 8392.41 720.96 o
2 7 -8 3606.81 3478.98 552.80 o
5 7 -8 1256.96 1227.05 334.90 o
-12 8 -8 2430.99 3043.76 532.91 o
-9 8 -8 716.22 207.50 214.54 o
-6 8 -8 4202.70 4195.20 568.24 o
-3 8 -8 252.57 189.30 265.37 o
0 8 -8 15261.44 15797.02 970.16 o
3 8 -8 912.54 1015.10 374.59 o
-11 9 -8 1355.22 1247.04 410.54 o
-8 9 -8 1879.54 1899.70 449.20 o
-5 9 -8 353.39 464.05 294.93 o
-2 9 -8 3348.69 3143.76 527.76 o
1 9 -8 5289.78 5415.18 661.36 o
-10 10 -8 2383.26 2666.96 502.67 o
-7 10 -8 990.39 1090.16 374.72 o
-4 10 -8 1424.96 1821.14 466.07 o
-1 10 -8 5532.34 5467.81 669.39 o
2 10 -8 3602.23 3872.76 625.41 o
-9 11 -8 7883.68 8743.18 779.98 o
-6 11 -8 457.55 699.26 355.70 o
-3 11 -8 228.57 409.04 317.85 o
0 11 -8 3526.71 3404.02 590.96 o
-8 12 -8 6334.09 6483.31 721.64 o
-5 12 -8 3769.58 4151.66 629.10 o
-2 12 -8 2181.49 3130.49 574.49 o
-7 13 -8 23.40 -88.82 272.74 o
0 1 -7 31147.98 31897.04 909.94 o
-2 2 -7 9652.75 10440.04 544.92 o
1 2 -7 3212.43 3070.88 509.77 o
-4 3 -7 5459.53 6198.65 450.52 o
-1 3 -7 1547.52 1615.43 272.05 o
2 3 -7 1170.77 1252.89 259.68 o
-6 4 -7 6597.82 6865.58 464.99 o
-3 4 -7 4814.65 5169.08 423.16 o
0 4 -7 8117.26 8085.54 490.01 o
3 4 -7 4950.73 5190.92 430.32 o
-8 5 -7 7330.54 7295.12 508.54 o
-5 5 -7 24186.36 25062.39 829.55 o
-2 5 -7 3980.23 3949.89 381.51 o
1 5 -7 6905.01 6856.26 474.36 o
4 5 -7 20084.21 20866.65 795.69 o
-10 6 -7 9831.18 10132.55 497.27 o
-7 6 -7 5400.30 5726.41 446.74 o
-4 6 -7 7961.66 8358.50 504.88 o
-1 6 -7 4781.59 4186.16 392.09 o
2 6 -7 901.07 779.05 302.29 o
5 6 -7 5884.88 6692.35 455.45 o
-12 7 -7 2509.75 2924.38 388.08 o
-9 7 -7 1256.89 1223.66 278.48 o
-6 7 -7 11431.72 12812.21 621.54 o
-3 7 -7 5750.11 5831.05 452.28 o
0 7 -7 3167.94 3598.97 494.24 o
3 7 -7 1853.94 2296.82 444.45 o
6 7 -7 610.42 681.51 269.50 o
-14 8 -7 653.73 870.97 301.31 o
-11 8 -7 1871.30 1919.98 332.18 o
-8 8 -7 5489.42 5214.95 466.35 o
-5 8 -7 10053.46 10516.63 731.18 o
-2 8 -7 600.78 548.24 277.44 o
1 8 -7 4027.51 4673.28 570.56 o
4 8 -7 1868.41 2014.65 367.78 o
7 8 -7 766.78 929.44 307.73 o
-13 9 -7 1120.83 1141.74 363.67 o
-10 9 -7 882.81 1003.73 262.44 o
-7 9 -7 3627.07 4330.02 535.83 o
-4 9 -7 19350.40 19508.98 983.03 o
-1 9 -7 3630.74 4402.05 561.09 o
2 9 -7 3495.04 3975.30 551.54 o
5 9 -7 14.22 39.81 218.46 o
-15 10 -7 2717.97 3125.11 749.38 o
-12 10 -7 396.83 550.26 325.10 o
-9 10 -7 2205.45 2622.99 513.82 o
-6 10 -7 9218.75 9181.84 719.05 o
-3 10 -7 1891.95 2653.43 470.13 o
0 10 -7 7488.42 7231.58 700.65 o
3 10 -7 2367.03 3152.69 539.66 o
-11 11 -7 708.57 737.18 334.04 o
-8 11 -7 11.90 91.63 242.57 o
-5 11 -7 6082.35 5898.65 633.59 o
-2 11 -7 3665.41 4171.93 568.60 o
1 11 -7 5693.64 6292.43 689.16 o
4 11 -7 1400.95 1443.71 379.70 o
-13 12 -7 1976.23 2203.48 476.58 o
-10 12 -7 1901.56 1993.05 617.29 o
-7 12 -7 732.62 1323.24 382.09 o
-4 12 -7 1357.50 1448.64 409.48 o
-1 12 -7 7351.69 7939.93 761.42 o
2 12 -7 3009.97 2901.10 766.46 o
-12 13 -7 120.72 244.22 295.47 o
-9 13 -7 1269.97 1727.97 489.21 o
-6 13 -7 1497.95 1604.03 426.75 o
-3 13 -7 424.87 552.26 330.95 o
0 13 -7 6646.86 6503.37 1031.66 o
-11 14 -7 2089.26 2317.93 502.90 o
-8 14 -7 960.37 1117.14 389.40 o
-5 14 -7 311.90 217.83 309.58 o
-2 14 -7 1302.61 1474.66 679.07 o
-10 15 -7 3595.35 4159.58 621.62 o
-7 15 -7 1084.60 972.39 402.04 o
-4 15 -7 1168.97 1158.10 429.88 o
0 0 -6 30869.68 30967.87 1407.36 o
1 1 -6 14480.78 14179.82 564.48 o
-1 2 -6 12078.06 12072.76 523.87 o
2 2 -6 2236.82 2313.59 274.73 o
-3 3 -6 15060.56 14523.75 574.60 o
0 3 -6 2774.38 2788.69 296.99 o
3 3 -6 1137.30 1389.98 236.33 o
-5 4 -6 4508.81 4560.82 364.37 o
-2 4 -6 837.37 841.75 202.30 o
1 4 -6 15597.25 15497.94 598.81 o
4 4 -6 3594.54 4126.26 314.52 o
-7 5 -6 4797.38 4890.76 289.22 o
-4 5 -6 2162.32 2183.15 277.70 o
-1 5 -6 10713.60 10854.55 509.33 o
2 5 -6 8328.13 8545.32 470.96 o
5 5 -6 10810.63 12270.37 445.61 o
-9 6 -6 8314.25 8575.26 373.12 o
-6 6 -6 7462.49 7833.00 455.25 o
-3 6 -6 3532.41 3732.97 337.55 o
0 6 -6 25994.31 26443.67 778.27 o
3 6 -6 8809.97 9276.40 715.17 o
6 6 -6 10365.45 11145.17 643.51 o
-11 7 -6 18457.48 19325.28 562.61 o
-8 7 -6 8305.20 8314.23 402.65 o
-5 7 -6 5539.43 5684.18 404.90 o
-2 7 -6 2049.19 2113.22 276.50 o
1 7 -6 7655.62 7406.42 587.43 o
4 7 -6 1177.61 1108.46 264.75 o
7 7 -6 2471.85 2864.18 388.09 o
-13 8 -6 16064.37 17632.57 742.94 o
-10 8 -6 170.74 208.76 132.32 o
-7 8 -6 5868.25 5954.25 423.80 o
-4 8 -6 5240.16 5805.26 409.49 o
-1 8 -6 5896.55 6295.47 552.19 o
2 8 -6 780.31 949.33 258.88 o
5 8 -6 130.80 109.29 176.33 o
8 8 -6 573.13 580.31 327.86 o
-15 9 -6 768.67 712.67 327.05 o
-12 9 -6 4702.97 5155.90 379.90 o
-9 9 -6 9088.90 9188.92 436.17 o
-6 9 -6 5034.42 4982.89 611.26 o
-3 9 -6 10336.19 10325.94 687.89 o
0 9 -6 2336.05 1776.59 369.29 o
3 9 -6 4329.09 5707.98 598.60 o
6 9 -6 2966.84 3616.68 438.57 o
-17 10 -6 1410.24 1239.14 403.32 o
-14 10 -6 155.26 60.45 195.76 o
-11 10 -6 6276.52 6830.69 469.67 o
-8 10 -6 2313.15 3286.96 452.22 o
-5 10 -6 7487.52 7717.23 611.91 o
-2 10 -6 4147.57 4503.30 522.62 o
1 10 -6 6701.37 6366.43 512.21 o
4 10 -6 2498.18 2017.20 450.66 o
7 10 -6 8494.29 7532.10 783.30 o
-16 11 -6 8067.13 9862.50 1192.89 o
-13 11 -6 1330.85 1514.30 303.42 o
-10 11 -6 5836.05 6186.86 593.95 o
-7 11 -6 9341.79 9541.66 688.64 o
-4 11 -6 4936.70 5395.21 573.20 o
-1 11 -6 493.43 1176.06 407.34 o
2 11 -6 3742.20 4199.20 660.99 o
5 11 -6 9015.22 9234.44 634.35 o
-15 12 -6 1564.89 1323.98 546.47 o
-12 12 -6 4326.51 4867.56 559.72 o
-9 12 -6 6755.21 7265.23 625.48 o
-6 12 -6 6800.87 7001.62 643.41 o
-3 12 -6 1030.58 1133.93 347.88 o
0 12 -6 4655.79 4616.85 799.61 o
3 12 -6 1410.98 990.53 403.27 o
-14 13 -6 935.63 849.84 337.40 o
-11 13 -6 1682.01 2528.78 449.58 o
-8 13 -6 7059.51 6642.12 723.77 o
-5 13 -6 438.39 427.59 293.34 o
-2 13 -6 429.31 315.80 285.50 o
1 13 -6 2073.19 2210.44 494.06 o
-16 14 -6 170.07 211.96 333.51 o
-13 14 -6 1008.23 839.79 502.27 o
-10 14 -6 626.91 661.00 319.90 o
-7 14 -6 289.83 457.46 303.48 o
-4 14 -6 2345.14 2857.28 503.91 o
-1 14 -6 252.24 203.92 454.05 o
2 14 -6 5734.91 6562.11 970.88 o
-15 15 -6 3754.65 2760.47 728.29 o
-12 15 -6 1824.11 2869.96 727.28 o
-9 15 -6 258.17 79.26 264.57 o
-6 15 -6 739.16 706.39 339.68 o
-14 16 -6 759.18 262.18 435.97 o
-11 16 -6 2504.79 2572.62 733.31 o
-8 16 -6 488.16 873.41 372.07 o
-5 16 -6 4752.07 4478.23 899.06 o
-2 16 -6 1964.40 1299.87 647.93 o
-10 17 -6 1802.71 2658.97 616.79 o
-7 17 -6 486.73 991.48 572.59 o
-1 1 -5 2782.26 2778.89 256.90 o
-3 2 -5 3410.07 3424.78 281.14 o
0 2 -5 2839.61 2952.11 265.73 o
-5 3 -5 6071.73 5810.59 297.15 o
-2 3 -5 1006.67 972.22 182.25 o
1 3 -5 7027.41 6297.62 356.09 o
-7 4 -5 4182.06 4173.87 276.11 o
-4 4 -5 1298.80 1431.77 172.32 o
-1 4 -5 10382.59 10831.93 450.60 o
2 4 -5 40390.89 39589.62 734.26 o
-9 5 -5 1984.17 2083.74 202.02 o
-6 5 -5 6967.28 7359.17 295.11 o
-3 5 -5 1677.96 1777.72 154.95 o
0 5 -5 27227.62 26803.35 699.63 o
3 5 -5 14920.16 15101.73 482.39 o
-11 6 -5 10921.97 11534.74 460.29 o
-8 6 -5 3308.20 3497.66 240.41 o
-5 6 -5 10336.67 10491.52 331.29 o
-2 6 -5 17165.55 16907.50 562.86 o
1 6 -5 18295.60 18867.45 528.43 o
4 6 -5 1049.80 1178.57 237.30 o
-13 7 -5 6739.86 6832.77 467.27 o
-10 7 -5 1640.05 1720.41 223.12 o
-7 7 -5 11024.62 11656.76 370.85 o
-4 7 -5 20851.76 21440.44 641.72 o
-1 7 -5 15552.27 16148.13 558.95 o
2 7 -5 2905.09 3029.56 321.36 o
5 7 -5 1517.93 1294.23 264.18 o
-15 8 -5 1903.23 2069.92 426.87 o
-12 8 -5 12037.89 12690.22 503.17 o
-9 8 -5 2738.13 3087.96 234.32 o
-6 8 -5 10654.47 10387.69 453.54 o
-3 8 -5 6574.49 6807.94 386.75 o
0 8 -5 5998.30 6136.56 412.95 o
3 8 -5 148.92 225.83 303.87 o
6 8 -5 1187.97 1585.53 302.30 o
-17 9 -5 6002.26 5891.76 670.16 o
-14 9 -5 577.03 394.52 212.34 o
-11 9 -5 611.44 842.75 187.55 o
-8 9 -5 10250.78 10690.07 369.77 o
-5 9 -5 7218.81 6617.86 517.78 o
-2 9 -5 3920.11 3339.07 412.33 o
1 9 -5 3900.61 4209.04 392.68 o
4 9 -5 1226.35 1141.67 333.27 o
7 9 -5 11754.55 12295.54 872.44 o
-19 10 -5 139.93 -1.36 293.18 o
-16 10 -5 4679.39 5265.83 922.16 o
-13 10 -5 2626.03 2412.08 278.80 o
-10 10 -5 13842.10 13573.10 498.85 o
-7 10 -5 2259.37 2254.44 277.38 o
-4 10 -5 3931.48 3912.16 447.01 o
-1 10 -5 183.63 234.36 180.41 o
2 10 -5 18203.99 18679.29 913.32 o
5 10 -5 6652.34 6377.50 510.87 o
8 10 -5 5762.13 6631.52 733.18 o
-18 11 -5 2790.81 3381.31 575.50 o
-15 11 -5 3730.54 4300.05 552.02 o
-12 11 -5 12811.65 12780.67 512.86 o
-9 11 -5 6672.34 7491.06 451.94 o
-6 11 -5 3637.29 3796.62 697.15 o
-3 11 -5 2019.19 2161.20 379.83 o
0 11 -5 15806.31 14284.90 812.19 o
3 11 -5 3180.10 3736.39 516.25 o
6 11 -5 7702.25 7913.82 771.68 o
-17 12 -5 6804.82 7128.55 716.03 o
-14 12 -5 10848.81 10495.26 643.51 o
-11 12 -5 17090.29 17488.63 692.10 o
-8 12 -5 13763.50 14391.25 783.68 o
-5 12 -5 2090.48 2560.99 407.54 o
-2 12 -5 6596.08 7315.51 904.59 o
1 12 -5 12928.39 13103.18 1178.32 o
4 12 -5 3070.82 3359.29 467.18 o
-16 13 -5 3049.55 3387.11 532.17 o
-13 13 -5 5584.46 4908.50 539.48 o
-10 13 -5 10815.77 10937.60 562.32 o
-7 13 -5 3796.17 3740.56 479.77 o
-4 13 -5 1798.78 2307.65 416.27 o
-1 13 -5 17212.93 17667.92 949.99 o
2 13 -5 732.51 329.81 296.50 o
5 13 -5 2484.44 2518.50 547.87 o
-18 14 -5 2611.69 2108.69 505.07 o
-15 14 -5 645.24 616.33 307.28 o
-12 14 -5 3299.71 3195.85 662.99 o
-9 14 -5 500.24 406.34 274.89 o
-6 14 -5 209.98 -36.28 200.71 o
-3 14 -5 7801.01 6127.68 886.00 o
0 14 -5 1532.96 1783.66 433.95 o
3 14 -5 2591.44 2702.51 547.78 o
-17 15 -5 1412.64 1453.22 458.07 o
-14 15 -5 588.71 447.23 269.36 o
-11 15 -5 2943.28 3497.80 725.28 o
-8 15 -5 6386.73 6418.13 630.53 o
-5 15 -5 4020.05 3488.76 736.33 o
-2 15 -5 1119.84 1224.53 531.40 o
1 15 -5 2516.48 2868.59 545.12 o
-16 16 -5 4945.43 5090.87 631.35 o
-13 16 -5 45.55 18.70 241.39 o
-10 16 -5 9850.88 11187.42 787.01 o
-7 16 -5 6877.08 6547.57 969.38 o
-1 16 -5 569.00 341.31 343.05 o
-15 17 -5 3177.42 2758.24 516.28 o
-12 17 -5 5552.15 5357.20 917.14 o
-9 17 -5 15445.52 15263.94 1372.20 o
-6 17 -5 8760.96 7140.25 1028.65 o
-3 17 -5 1797.26 1860.40 652.95 o
-14 18 -5 11.81 465.10 519.35 o
-11 18 -5 6307.27 5904.67 978.42 o
-8 18 -5 2382.34 2881.01 763.45 o
-10 19 -5 1043.06 1253.66 656.97 o
0 1 -4 38635.09 37935.01 711.98 o
-2 2 -4 27579.60 27310.92 1189.88 o
1 2 -4 3311.36 3481.77 250.15 o
-4 3 -4 28268.90 28597.88 536.57 o
-1 3 -4 6344.54 6223.79 239.46 o
2 3 -4 4906.60 4826.31 249.15 o
-6 4 -4 41646.32 41670.56 679.18 o
-3 4 -4 23834.42 23905.19 409.66 o
0 4 -4 27108.79 28416.04 477.39 o
3 4 -4 8315.46 8320.34 326.87 o
-8 5 -4 19657.91 19678.38 450.48 o
-5 5 -4 82605.07 83574.02 908.85 o
-2 5 -4 1550.98 1788.22 128.54 o
1 5 -4 12263.28 11775.93 389.74 o
4 5 -4 8526.25 8681.65 352.41 o
-10 6 -4 20177.20 20200.65 540.38 o
-7 6 -4 14595.26 14628.55 379.32 o
-4 6 -4 61609.88 61660.33 671.69 o
-1 6 -4 15550.75 15972.75 573.62 o
2 6 -4 5800.85 6028.51 291.26 o
5 6 -4 16198.70 16044.75 605.09 o
-12 7 -4 7811.59 8427.53 390.33 o
-9 7 -4 4426.92 4448.88 277.37 o
-6 7 -4 27370.39 27515.04 494.14 o
-3 7 -4 8060.19 8315.89 249.16 o
0 7 -4 4442.88 4421.90 256.74 o
3 7 -4 5961.56 6947.38 728.29 o
6 7 -4 1629.23 1644.51 270.89 o
-14 8 -4 6632.84 6506.76 564.04 o
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