#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/29/2212943.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_2212943_Fobs
loop_
_publ_author_name
'Balili, Marielle Nicole C.'
'Pintauer, Tomislav'
_publ_section_title
;
 (Acetonitrile){hydridotris[3,5-bis(trifluoromethyl)-1-pyrazolyl]borato}copper(I)
;
_journal_coeditor_code           KP2089
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m988
_journal_page_last               m990
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   13.0510
_cell_length_b                   13.0510
_cell_length_c                   25.0470
_exptl_crystal_F_000             2124.00
_reflns_d_resolution_high        0.6592
_[local]_cod_data_source_file    kp2089Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' TPtest in R3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            421.69
_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'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'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'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'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'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
-1 3 -37 246.00 312.07 82.91 o
0 0 -36 1893.23 1794.16 137.87 o
-1 2 -36 878.14 816.45 60.95 o
-3 3 -36 468.84 567.66 67.50 o
0 3 -36 2497.69 2372.36 112.95 o
-2 4 -36 647.72 577.79 56.37 o
-4 5 -36 50.35 26.08 61.48 o
-1 5 -36 552.42 607.37 98.74 o
-2 3 -35 445.48 480.75 51.80 o
-1 4 -35 286.04 299.05 40.13 o
-3 5 -35 31.57 -0.89 31.37 o
-5 6 -35 70.60 38.19 61.48 o
-2 6 -35 532.38 639.79 71.14 o
-1 7 -35 115.11 91.29 67.07 o
0 1 -34 313.33 290.63 41.87 o
-2 2 -34 1922.68 1880.70 161.16 o
-1 3 -34 2033.72 2110.76 72.38 o
-3 4 -34 2641.86 2660.14 80.86 o
0 4 -34 1895.13 1959.58 103.71 o
-5 5 -34 1089.12 1104.04 85.91 o
-2 5 -34 1160.98 1113.29 69.16 o
-4 6 -34 725.34 631.97 50.64 o
-1 6 -34 2880.31 3155.90 91.00 o
-6 7 -34 1470.14 1526.80 136.94 o
-3 7 -34 2110.81 2198.13 117.32 o
0 7 -34 1528.34 1683.30 144.39 o
-2 8 -34 275.89 338.15 84.77 o
-1 2 -33 169.36 161.53 28.40 o
-2 4 -33 253.53 281.39 44.10 o
-4 5 -33 770.83 842.34 52.16 o
-1 5 -33 884.19 964.36 49.65 o
-3 6 -33 244.05 246.49 37.98 o
-5 7 -33 114.35 92.92 33.82 o
-2 7 -33 414.37 438.37 46.54 o
-7 8 -33 19.26 -9.76 43.46 o
-4 8 -33 756.15 878.48 56.67 o
-1 8 -33 367.23 432.63 61.92 o
-3 9 -33 293.22 412.67 90.36 o
-1 1 -32 1261.41 1146.68 61.29 o
0 2 -32 1197.20 1095.00 60.85 o
-2 3 -32 2082.29 2045.30 60.30 o
-4 4 -32 1435.28 1568.45 90.79 o
-1 4 -32 1107.01 1020.22 53.19 o
-3 5 -32 2829.35 2583.84 78.12 o
0 5 -32 1949.58 1983.88 101.07 o
-5 6 -32 1501.26 1453.26 57.79 o
-2 6 -32 1876.27 1823.28 83.96 o
-7 7 -32 3243.43 3641.17 111.26 o
-4 7 -32 1074.39 991.50 58.10 o
-1 7 -32 768.68 795.66 46.43 o
-6 8 -32 713.12 674.51 51.30 o
-3 8 -32 770.28 886.76 56.50 o
0 8 -32 611.21 587.81 98.74 o
-8 9 -32 405.17 333.07 61.25 o
-5 9 -32 226.10 219.25 39.04 o
-2 9 -32 1494.37 1722.71 97.77 o
-1 3 -31 20.95 26.17 21.79 o
-3 4 -31 80.13 95.88 28.30 o
-2 5 -31 187.32 168.73 28.47 o
-4 6 -31 166.51 119.69 28.15 o
-1 6 -31 230.05 259.19 31.95 o
-6 7 -31 159.98 181.19 29.27 o
-3 7 -31 173.66 137.73 33.62 o
-5 8 -31 165.68 175.99 35.72 o
-2 8 -31 180.26 179.11 31.94 o
-7 9 -31 119.26 91.73 33.36 o
-4 9 -31 260.09 252.28 39.87 o
-1 9 -31 279.14 335.91 42.38 o
-9 10 -31 196.41 169.54 77.32 o
-6 10 -31 282.89 193.17 45.12 o
-3 10 -31 602.52 637.57 70.44 o
0 0 -30 141.78 162.09 55.89 o
-1 2 -30 1389.96 1287.33 43.53 o
-3 3 -30 1611.94 1485.56 81.33 o
0 3 -30 4698.83 4467.88 130.34 o
-2 4 -30 2303.01 2236.51 55.80 o
-4 5 -30 1557.15 1507.50 54.73 o
-1 5 -30 270.98 256.81 30.48 o
-6 6 -30 574.66 563.51 51.40 o
-3 6 -30 390.45 329.56 38.06 o
0 6 -30 893.93 809.04 57.86 o
-5 7 -30 1975.71 1853.40 61.04 o
-2 7 -30 673.23 674.12 42.09 o
-7 8 -30 643.33 621.00 38.93 o
-4 8 -30 626.06 583.47 46.59 o
-1 8 -30 447.48 462.91 38.88 o
-9 9 -30 1009.75 1000.44 68.54 o
-6 9 -30 597.29 568.64 47.49 o
-3 9 -30 106.00 98.64 32.75 o
0 9 -30 1987.15 2038.00 135.54 o
-8 10 -30 465.55 495.22 41.97 o
-5 10 -30 810.46 804.31 54.87 o
-2 10 -30 1152.49 1254.75 57.57 o
-4 11 -30 889.59 790.88 107.13 o
-2 3 -29 1177.81 1135.42 40.69 o
-1 4 -29 354.63 378.50 29.15 o
-3 5 -29 262.62 298.18 27.47 o
-5 6 -29 1616.86 1700.79 52.35 o
-2 6 -29 742.85 785.16 42.05 o
-4 7 -29 228.91 186.84 33.47 o
-1 7 -29 181.85 196.45 29.47 o
-6 8 -29 213.23 225.44 29.09 o
-3 8 -29 174.84 191.91 30.53 o
-8 9 -29 214.68 252.84 30.37 o
-5 9 -29 325.47 276.39 38.35 o
-2 9 -29 163.02 181.21 31.00 o
-7 10 -29 458.85 505.53 41.60 o
-4 10 -29 332.09 274.28 38.71 o
-1 10 -29 85.35 62.80 29.02 o
-9 11 -29 53.65 49.61 46.05 o
-6 11 -29 26.78 9.65 30.77 o
-3 11 -29 63.89 58.56 32.39 o
0 1 -28 5003.73 4673.46 100.00 o
-2 2 -28 3917.40 3769.02 90.79 o
-1 3 -28 1741.45 1870.99 44.26 o
-3 4 -28 3532.93 3438.53 63.38 o
0 4 -28 2574.49 2379.36 76.53 o
-5 5 -28 676.05 676.43 50.55 o
-2 5 -28 1226.98 1188.31 41.80 o
-4 6 -28 2087.10 2075.28 59.68 o
-1 6 -28 2644.38 2452.90 57.80 o
-6 7 -28 1893.71 1813.49 53.64 o
-3 7 -28 2480.03 2662.13 107.15 o
0 7 -28 475.52 497.71 46.71 o
-8 8 -28 1527.84 1611.11 75.59 o
-5 8 -28 1096.64 996.07 54.55 o
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-4 9 -28 707.53 736.31 49.91 o
-1 9 -28 1535.60 1574.56 58.62 o
-9 10 -28 917.53 894.71 45.62 o
-6 10 -28 1326.10 1254.06 61.76 o
-3 10 -28 1022.17 924.51 48.54 o
0 10 -28 949.06 898.77 81.33 o
-11 11 -28 923.61 955.77 120.17 o
-8 11 -28 2121.50 2217.63 71.39 o
-5 11 -28 1169.83 1129.27 61.67 o
-2 11 -28 242.69 221.27 34.36 o
-10 12 -28 810.92 829.08 110.85 o
-7 12 -28 564.75 582.32 50.79 o
-4 12 -28 879.62 949.91 58.57 o
-1 2 -27 824.41 810.01 34.65 o
-2 4 -27 14.78 18.99 18.01 o
-4 5 -27 552.40 565.43 32.17 o
-1 5 -27 219.39 245.52 25.40 o
-3 6 -27 413.93 388.68 28.76 o
-5 7 -27 972.30 882.48 39.98 o
-2 7 -27 534.99 465.16 34.66 o
-7 8 -27 456.05 420.09 32.84 o
-4 8 -27 537.47 529.61 42.25 o
-1 8 -27 734.44 713.80 41.25 o
-6 9 -27 623.66 618.40 36.58 o
-3 9 -27 77.49 60.75 25.36 o
-8 10 -27 42.40 31.57 23.94 o
-5 10 -27 329.72 318.15 39.19 o
-2 10 -27 335.24 357.98 35.83 o
-10 11 -27 21.29 14.68 25.80 o
-7 11 -27 12.22 10.73 29.16 o
-4 11 -27 30.28 43.33 31.63 o
-1 11 -27 16.13 27.55 27.66 o
-9 12 -27 23.28 14.59 27.06 o
-6 12 -27 393.36 437.04 45.22 o
-3 12 -27 87.80 65.75 29.63 o
-8 13 -27 192.94 164.88 76.39 o
-5 13 -27 5.91 -17.60 41.77 o
-1 1 -26 1275.15 1449.63 58.22 o
0 2 -26 4565.35 4477.44 138.76 o
-2 3 -26 5986.33 5628.50 68.13 o
-4 4 -26 3281.95 3344.09 72.61 o
-1 4 -26 6594.40 6363.79 82.98 o
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0 5 -26 1395.39 1338.82 59.48 o
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-2 6 -26 1844.16 1791.60 48.00 o
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-4 7 -26 1797.54 1802.40 48.79 o
-1 7 -26 4473.70 4293.83 78.72 o
-6 8 -26 2165.24 1888.07 53.07 o
-3 8 -26 1986.05 2021.23 58.83 o
0 8 -26 2024.15 2006.31 92.82 o
-8 9 -26 1356.20 1330.46 53.94 o
-5 9 -26 2612.09 2479.99 74.41 o
-2 9 -26 2252.64 2254.06 63.57 o
-10 10 -26 898.43 789.64 59.87 o
-7 10 -26 1006.39 1034.50 45.13 o
-4 10 -26 1984.85 1759.36 66.66 o
-1 10 -26 791.33 826.85 46.21 o
-9 11 -26 1494.00 1429.31 53.07 o
-6 11 -26 537.54 573.22 47.25 o
-3 11 -26 568.99 585.41 41.68 o
0 11 -26 1805.82 1835.58 104.40 o
-11 12 -26 1367.90 1383.00 55.20 o
-8 12 -26 235.80 230.56 34.51 o
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-2 12 -26 301.06 295.66 36.51 o
-10 13 -26 799.82 801.13 110.85 o
-7 13 -26 1691.87 1705.40 73.21 o
-4 13 -26 551.16 602.90 58.81 o
-6 14 -26 676.24 599.92 101.54 o
-1 3 -25 788.14 849.82 29.03 o
-3 4 -25 754.26 761.87 28.88 o
-2 5 -25 149.94 154.65 19.43 o
-4 6 -25 944.46 975.14 35.25 o
-1 6 -25 297.90 241.33 24.15 o
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-3 7 -25 18.66 36.78 20.81 o
-5 8 -25 36.06 38.39 19.89 o
-2 8 -25 553.14 667.67 38.03 o
-7 9 -25 164.44 138.95 24.66 o
-4 9 -25 327.69 346.66 31.46 o
-1 9 -25 62.27 53.07 21.87 o
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-6 10 -25 196.21 196.59 29.36 o
-3 10 -25 418.95 494.85 37.63 o
-8 11 -25 229.70 222.34 28.61 o
-5 11 -25 93.41 99.61 30.23 o
-2 11 -25 367.51 357.01 36.39 o
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-1 12 -25 68.93 94.70 30.49 o
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-6 13 -25 15.70 36.05 30.37 o
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-11 14 -25 53.90 71.73 68.00 o
-8 14 -25 173.79 180.72 74.52 o
-5 14 -25 277.49 238.28 72.19 o
0 0 -24 23710.37 22353.38 327.90 o
-1 2 -24 4577.78 4521.17 58.19 o
-3 3 -24 9830.28 8718.01 106.44 o
0 3 -24 1038.97 933.71 40.90 o
-2 4 -24 2761.12 2755.54 44.03 o
-4 5 -24 11108.35 10625.09 160.10 o
-1 5 -24 6926.68 6496.06 97.06 o
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-2 7 -24 5213.91 4967.35 107.55 o
-7 8 -24 1047.88 1008.10 41.06 o
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-1 8 -24 2151.01 2254.46 53.98 o
-9 9 -24 1045.18 1019.50 62.33 o
-6 9 -24 2328.62 2121.01 53.94 o
-3 9 -24 1719.90 1525.34 51.46 o
0 9 -24 2640.01 2447.04 142.69 o
-8 10 -24 2759.68 2641.17 62.53 o
-5 10 -24 884.08 902.80 51.80 o
-2 10 -24 2158.97 2238.23 63.78 o
-10 11 -24 522.83 487.86 35.75 o
-7 11 -24 670.00 732.10 43.34 o
-4 11 -24 2830.52 2928.70 75.45 o
-1 11 -24 679.08 671.41 42.96 o
-12 12 -24 1812.90 1992.68 104.40 o
-9 12 -24 1645.47 1598.63 54.38 o
-6 12 -24 636.11 645.40 48.20 o
-3 12 -24 1468.59 1514.75 57.65 o
0 12 -24 1511.27 1738.38 102.94 o
-11 13 -24 1170.58 1171.90 51.48 o
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-5 13 -24 1219.78 1216.20 62.20 o
-2 13 -24 285.29 324.77 37.20 o
-10 14 -24 548.76 610.80 58.58 o
-7 14 -24 958.53 966.50 58.38 o
-4 14 -24 714.53 663.52 51.15 o
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-6 15 -24 967.51 975.33 120.17 o
-2 3 -23 347.10 312.91 18.02 o
-1 4 -23 1148.29 1061.99 29.90 o
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-5 6 -23 1240.16 1226.99 40.47 o
-2 6 -23 3622.22 3518.25 59.72 o
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-6 8 -23 117.68 105.33 21.31 o
-3 8 -23 78.06 98.40 22.65 o
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-5 9 -23 5.92 7.97 18.78 o
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-7 10 -23 609.96 598.32 34.28 o
-4 10 -23 563.65 480.87 35.18 o
-1 10 -23 426.63 326.05 28.45 o
-9 11 -23 216.39 203.86 28.00 o
-6 11 -23 56.23 56.04 28.48 o
-3 11 -23 6.36 10.67 23.92 o
-11 12 -23 168.49 133.78 27.79 o
-8 12 -23 197.00 190.93 31.34 o
-5 12 -23 32.02 -1.78 25.98 o
-2 12 -23 349.08 336.39 35.59 o
-10 13 -23 8.18 35.02 24.62 o
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-4 13 -23 194.00 220.72 32.79 o
-1 13 -23 23.06 14.22 28.09 o
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-6 14 -23 77.10 81.58 33.06 o
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-1 6 -22 216.27 277.56 23.07 o
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-10 12 -22 277.30 326.17 31.06 o
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0 13 -22 279.48 227.76 44.70 o
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-1 5 -21 5000.26 4524.75 56.23 o
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-4 11 -21 382.59 476.62 35.04 o
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-6 12 -21 702.11 680.13 45.53 o
-3 12 -21 294.69 281.77 32.90 o
-11 13 -21 21.64 28.98 24.72 o
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-10 14 -21 47.94 33.83 24.97 o
-7 14 -21 98.24 98.22 33.05 o
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-1 14 -21 57.02 67.41 30.09 o
-12 15 -21 234.15 223.22 44.75 o
-9 15 -21 231.82 249.43 47.02 o
-6 15 -21 1.61 -4.59 35.04 o
-3 15 -21 100.57 114.43 42.05 o
-11 16 -21 281.71 280.40 82.91 o
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0 2 -20 10652.97 10273.08 100.83 o
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0 10 20 542.52 584.48 48.61 o
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0 13 20 550.47 559.79 56.63 o
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0 2 22 3665.26 3703.02 79.73 o
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0 3 24 8782.28 8371.58 186.47 o
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0 9 24 1037.70 1116.69 79.57 o
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0 12 24 1767.44 2052.87 110.92 o
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-11 12 25 69.13 89.63 37.31 o
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-6 14 25 172.60 168.70 45.86 o
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0 1 26 1786.68 2086.35 67.03 o
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0 4 26 3355.83 3719.61 108.10 o
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0 7 26 1711.68 1866.21 91.01 o
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