#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:53:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180929 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/09/2200927.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_2200927_Fobs loop_ _publ_author_name 'Blake, Alexander J.' 'Carling, David A.' 'George, Michael W.' 'Hubberstey, Peter' 'Lopez Garcia, Roberto' 'Wilson, Claire' _publ_section_title ; Carbonyl[hydrotris(3,5-dimethylpyrazol-1-yl)borato]copper(I) acetonitrile solvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m41 _journal_page_last m42 _journal_volume 58 _journal_year 2002 _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 97.360 _cell_angle_gamma 90.000 _cell_length_a 14.9150 _cell_length_b 7.6811 _cell_length_c 18.6880 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7406 _cod_data_source_file na6124Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tpzbcu in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 330.95 _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 1 0 0 2104.67 -5.56 2.78 o 2 0 0 27125.30 30445.34 434.40 o 3 0 0 12746.95 13867.93 165.64 o 4 0 0 5183.13 5681.26 77.49 o 5 0 0 15353.49 16441.42 199.45 o 6 0 0 3536.66 3606.69 61.59 o 7 0 0 378.97 535.20 28.71 o 8 0 0 3375.70 3266.30 63.60 o 9 0 0 1889.44 1973.92 50.32 o 10 0 0 103.00 54.03 22.69 o 11 0 0 2143.89 2050.03 56.04 o 12 0 0 2.55 -2.93 24.70 o 13 0 0 1597.58 1556.35 73.63 o 14 0 0 3125.16 2881.61 96.02 o 15 0 0 163.30 156.68 46.93 o 16 0 0 2690.76 2553.11 95.86 o 17 0 0 466.82 557.43 83.36 o 18 0 0 32.33 67.77 64.53 o 19 0 0 188.42 225.53 77.49 o 1 1 0 11303.91 11664.30 106.67 o 2 1 0 2133.54 2153.61 29.02 o 3 1 0 3975.25 4390.88 48.32 o 4 1 0 2586.63 2453.55 30.10 o 5 1 0 299.00 393.18 13.89 o 6 1 0 843.42 829.12 23.46 o 7 1 0 123.66 129.82 15.44 o 8 1 0 40.19 32.73 13.89 o 9 1 0 1054.92 1106.98 28.87 o 10 1 0 723.14 814.45 26.24 o 11 1 0 160.81 211.02 23.00 o 12 1 0 1337.17 1324.18 40.60 o 13 1 0 1286.50 1304.27 41.68 o 14 1 0 205.13 196.20 26.24 o 15 1 0 157.34 76.26 30.26 o 16 1 0 33.77 -22.69 33.81 o 17 1 0 393.00 447.05 56.19 o 18 1 0 226.53 217.20 75.02 o 19 1 0 6.24 -39.06 67.46 o 0 2 0 52676.00 52477.71 724.46 o 1 2 0 264.93 268.14 12.35 o 2 2 0 5081.10 5189.59 54.96 o 3 2 0 1828.43 1737.27 29.79 o 4 2 0 3329.53 3718.91 48.01 o 5 2 0 417.60 448.91 22.07 o 6 2 0 2771.73 2923.14 53.41 o 7 2 0 1615.99 1802.57 41.99 o 8 2 0 1736.60 1666.11 35.97 o 9 2 0 156.57 156.07 18.52 o 10 2 0 230.29 206.70 21.15 o 11 2 0 20.64 29.95 19.76 o 12 2 0 12.66 20.38 21.30 o 13 2 0 64.91 84.13 23.93 o 14 2 0 391.53 413.86 34.58 o 15 2 0 3.17 -58.04 30.41 o 16 2 0 163.49 137.54 47.85 o 17 2 0 130.56 86.29 48.63 o 18 2 0 2.99 42.61 70.55 o 1 3 0 2442.62 2168.89 33.50 o 2 3 0 2647.20 2321.87 35.50 o 3 3 0 2436.57 2366.48 37.67 o 4 3 0 1185.23 960.95 29.79 o 5 3 0 2750.99 2784.51 45.85 o 6 3 0 113.04 96.64 18.22 o 7 3 0 2133.21 2139.71 46.00 o 8 3 0 264.90 270.15 23.31 o 9 3 0 3120.18 3368.34 61.44 o 10 3 0 2116.25 2060.52 50.63 o 11 3 0 245.47 241.90 28.25 o 12 3 0 2673.76 2531.19 59.43 o 13 3 0 1598.32 1629.06 51.71 o 14 3 0 521.88 515.13 44.92 o 15 3 0 210.29 300.09 40.75 o 16 3 0 25.76 19.76 35.20 o 17 3 0 442.41 347.02 47.24 o 18 3 0 344.49 291.91 84.90 o 0 4 0 12631.71 11779.93 152.67 o 1 4 0 365.55 416.49 20.53 o 2 4 0 374.87 465.73 21.15 o 3 4 0 2136.41 1823.26 35.50 o 4 4 0 382.74 472.83 21.61 o 5 4 0 8430.45 8506.37 97.87 o 6 4 0 175.07 140.63 19.60 o 7 4 0 314.58 337.91 23.93 o 8 4 0 558.32 639.86 31.80 o 9 4 0 1686.36 1648.51 47.08 o 10 4 0 32.33 19.14 24.08 o 11 4 0 2343.94 2327.12 57.43 o 12 4 0 7.66 -29.64 24.70 o 13 4 0 759.67 770.77 48.47 o 14 4 0 454.43 464.50 45.08 o 15 4 0 215.20 188.79 40.91 o 16 4 0 527.76 438.25 47.55 o 17 4 0 89.29 46.31 40.14 o 18 4 0 0.47 -67.00 50.32 o 1 5 0 945.60 1019.92 27.94 o 2 5 0 195.85 207.94 19.45 o 3 5 0 335.14 405.68 22.23 o 4 5 0 1816.12 1799.95 38.59 o 5 5 0 237.62 190.49 22.23 o 6 5 0 326.25 344.09 26.09 o 7 5 0 6.79 5.56 21.15 o 8 5 0 22.30 2.01 23.00 o 9 5 0 1.57 -16.36 23.31 o 10 5 0 0.67 4.48 24.85 o 11 5 0 111.09 107.75 28.40 o 12 5 0 2.49 -51.10 31.34 o 13 5 0 46.71 28.56 34.58 o 14 5 0 3.89 -7.10 35.35 o 15 5 0 4.06 -62.06 35.20 o 16 5 0 0.13 17.60 39.21 o 0 6 0 1282.63 1067.46 53.87 o 1 6 0 138.21 159.15 24.70 o 2 6 0 5.36 -20.84 19.45 o 3 6 0 1306.33 1279.10 44.30 o 4 6 0 126.54 92.31 26.24 o 5 6 0 1001.37 1064.53 48.78 o 6 6 0 45.35 37.51 23.16 o 7 6 0 23.94 56.04 24.85 o 8 6 0 70.51 69.47 25.47 o 9 6 0 916.08 1011.12 43.84 o 10 6 0 216.88 217.97 31.80 o 11 6 0 701.87 793.61 51.25 o 12 6 0 159.20 141.71 38.75 o 13 6 0 120.21 118.25 38.44 o 14 6 0 401.36 447.67 49.09 o 15 6 0 52.67 11.73 40.91 o 1 7 0 329.72 378.36 37.82 o 2 7 0 1266.16 1246.07 56.81 o 3 7 0 10.69 -3.55 30.10 o 4 7 0 1983.37 2104.36 65.92 o 5 7 0 679.94 659.93 40.14 o 6 7 0 53.03 16.52 25.01 o 7 7 0 551.20 627.97 36.28 o 8 7 0 334.74 359.06 32.42 o 9 7 0 654.26 643.10 41.53 o 10 7 0 474.73 433.93 45.23 o 11 7 0 26.74 -22.69 35.66 o 12 7 0 644.97 680.15 54.65 o 13 7 0 563.95 508.80 52.79 o 0 8 0 1254.15 1266.76 102.66 o 1 8 0 65.72 48.32 34.73 o 2 8 0 49.43 44.77 34.73 o 3 8 0 14.84 -21.30 33.19 o 4 8 0 84.50 108.37 36.28 o 5 8 0 181.50 181.85 32.73 o 6 8 0 562.93 576.57 44.00 o 7 8 0 0.08 -58.66 29.33 o 8 8 0 656.42 727.39 47.55 o 9 8 0 57.75 79.81 45.85 o 10 8 0 160.40 117.78 41.83 o 11 8 0 180.02 311.98 86.76 o 12 8 0 21.69 -83.21 75.18 o 1 9 0 124.11 59.43 49.40 o 2 9 0 81.57 124.73 49.40 o 3 9 0 30.93 56.19 48.32 o 4 9 0 38.81 39.98 48.47 o 5 9 0 20.33 -16.98 33.19 o 6 9 0 1.05 -10.03 33.50 o 7 9 0 0.38 -27.79 33.96 o 8 9 0 31.67 24.39 86.29 o -19 1 1 573.86 375.58 88.30 o -18 1 1 976.26 939.34 103.27 o -17 1 1 136.99 72.24 39.06 o -16 1 1 1939.12 1697.45 58.04 o -15 1 1 1369.47 1336.38 52.18 o -14 1 1 16.11 42.14 27.63 o -13 1 1 805.99 905.69 35.97 o -12 1 1 342.94 345.02 26.86 o -11 1 1 1524.49 1698.99 41.83 o -10 1 1 2245.65 2009.58 36.74 o -9 1 1 214.08 225.69 17.14 o -8 1 1 3943.00 4138.64 50.79 o -7 1 1 5299.29 5762.45 61.90 o -6 1 1 3281.66 3722.93 44.00 o -5 1 1 2962.00 3250.09 42.76 o -4 1 1 518.88 525.63 19.30 o -3 1 1 8399.30 9301.06 101.27 o -2 1 1 5225.78 5251.65 54.96 o -1 1 1 6011.51 6025.65 75.80 o 0 1 1 6797.99 6629.24 69.47 o 1 1 1 12015.29 12505.31 126.27 o 2 1 1 242.05 307.81 11.42 o 3 1 1 14156.73 16004.24 126.12 o 4 1 1 4355.13 4327.75 44.46 o 5 1 1 9198.83 10460.69 94.17 o 6 1 1 473.81 436.25 17.60 o 7 1 1 7068.55 7468.70 75.33 o 8 1 1 40.78 24.08 13.89 o 9 1 1 717.92 803.49 25.01 o 10 1 1 1.36 3.55 15.13 o 11 1 1 627.91 697.90 30.10 o 12 1 1 340.17 364.00 27.48 o 13 1 1 21.38 46.31 23.00 o 14 1 1 1726.83 1708.87 47.08 o 15 1 1 2543.61 2512.82 75.18 o 16 1 1 155.00 215.65 48.47 o 17 1 1 222.46 269.22 74.71 o 18 1 1 63.82 71.32 71.47 o 19 1 1 63.88 191.57 76.57 o -18 2 1 691.58 566.69 66.69 o -17 2 1 698.05 664.87 65.45 o -16 2 1 26.25 38.59 44.15 o -15 2 1 637.84 611.46 39.83 o -14 2 1 1965.81 1848.57 55.42 o -13 2 1 874.95 896.89 41.53 o -12 2 1 3875.85 3802.73 71.63 o -11 2 1 2067.83 2071.02 52.33 o -10 2 1 2.63 -16.05 19.60 o -9 2 1 4309.79 4246.24 68.23 o -8 2 1 182.57 149.43 20.22 o -7 2 1 3060.94 3154.85 54.65 o -6 2 1 2251.75 2161.79 44.77 o -5 2 1 548.71 640.79 25.47 o -4 2 1 3402.62 3302.42 44.92 o -3 2 1 14354.87 14458.23 139.86 o -2 2 1 7413.23 7585.09 85.98 o -1 2 1 6140.30 5676.63 58.66 o 0 2 1 4467.65 4414.66 53.41 o 1 2 1 1418.12 1332.67 25.78 o 2 2 1 102048.69 106050.68 926.68 o 3 2 1 464.22 500.16 16.83 o 4 2 1 420.46 446.90 15.44 o 5 2 1 3418.93 3373.59 43.53 o 6 2 1 6897.42 7629.55 75.33 o 7 2 1 8168.95 9046.82 87.99 o 8 2 1 2573.66 2328.35 36.43 o 9 2 1 4.87 18.83 15.75 o 10 2 1 2354.87 2293.47 44.92 o 11 2 1 2491.37 2496.31 49.40 o 12 2 1 12.79 -0.77 20.99 o 13 2 1 2396.96 2424.68 52.64 o 14 2 1 108.97 158.07 35.04 o 15 2 1 587.67 644.96 47.24 o 16 2 1 757.13 704.54 63.91 o 17 2 1 158.27 231.40 76.72 o 18 2 1 1099.59 904.76 108.83 o -18 3 1 21.22 7.26 74.10 o -17 3 1 13.06 67.46 48.78 o -16 3 1 111.95 115.62 37.67 o -15 3 1 30.26 83.98 34.58 o -14 3 1 0.73 -4.32 26.71 o -13 3 1 9.91 5.09 25.63 o -12 3 1 148.01 138.62 27.63 o -11 3 1 899.67 930.69 39.52 o -10 3 1 1296.85 1339.15 43.22 o -9 3 1 38.30 46.16 20.99 o -8 3 1 626.90 728.31 31.18 o -7 3 1 301.86 298.09 23.00 o -6 3 1 3.04 17.29 17.14 o -5 3 1 51.51 15.75 17.29 o -4 3 1 26.34 21.46 16.67 o -3 3 1 2716.46 2708.10 47.70 o -2 3 1 19.60 15.75 12.97 o -1 3 1 3949.27 4139.41 49.86 o 0 3 1 2.22 7.10 11.73 o 1 3 1 259.67 257.33 17.60 o 2 3 1 36.93 50.17 14.05 o 3 3 1 5179.25 5515.46 63.75 o 4 3 1 63.72 33.04 15.59 o 5 3 1 1809.32 1815.54 37.97 o 6 3 1 2285.57 2367.25 42.61 o 7 3 1 55.57 110.53 19.30 o 8 3 1 5.59 35.04 18.22 o 9 3 1 544.41 557.27 29.64 o 10 3 1 1531.27 1600.66 45.69 o 11 3 1 825.42 883.61 38.13 o 12 3 1 757.57 863.70 39.36 o 13 3 1 580.45 566.38 43.84 o 14 3 1 262.23 301.95 40.29 o 15 3 1 68.82 -2.32 33.50 o 16 3 1 25.07 26.86 35.50 o 17 3 1 8.08 -20.22 36.28 o -18 4 1 94.51 99.57 72.24 o -17 4 1 35.83 60.82 39.67 o -16 4 1 18.06 46.31 39.52 o -15 4 1 267.34 253.78 41.37 o -14 4 1 212.25 186.17 38.44 o -13 4 1 76.68 30.41 27.63 o -12 4 1 992.77 1008.34 43.84 o -11 4 1 87.68 73.79 26.24 o -10 4 1 25.58 47.08 24.08 o -9 4 1 71.47 69.16 23.16 o -8 4 1 66.96 70.24 22.07 o -7 4 1 4.32 21.15 18.99 o -6 4 1 479.82 476.69 24.70 o -5 4 1 39.87 23.93 16.83 o -4 4 1 34.19 10.50 16.21 o -3 4 1 2060.39 1991.52 36.43 o -2 4 1 1.73 8.95 15.59 o -1 4 1 5470.67 5419.45 64.53 o 0 4 1 155.06 187.56 17.44 o 1 4 1 887.70 867.09 30.41 o 2 4 1 10324.91 10452.20 107.90 o 3 4 1 261.38 271.07 19.14 o 4 4 1 3124.07 3258.74 48.47 o 5 4 1 2817.96 2733.88 47.24 o 6 4 1 438.52 544.15 26.40 o 7 4 1 2372.10 2605.29 49.09 o 8 4 1 253.65 261.04 26.40 o 9 4 1 141.73 170.58 25.47 o 10 4 1 254.08 307.35 29.64 o 11 4 1 162.56 147.73 27.79 o 12 4 1 110.93 100.65 32.26 o 13 4 1 112.33 147.58 34.12 o 14 4 1 91.59 91.85 34.89 o 15 4 1 6.40 -34.42 35.04 o 16 4 1 153.28 139.55 40.91 o 17 4 1 5.47 -21.30 48.01 o 18 4 1 84.94 129.52 78.27 o -17 5 1 0.61 22.69 71.94 o -16 5 1 330.37 295.93 46.77 o -15 5 1 448.32 385.46 46.77 o -14 5 1 7.15 -26.24 33.50 o -13 5 1 254.10 349.65 41.99 o -12 5 1 722.42 758.11 41.83 o -11 5 1 1362.90 1372.50 49.24 o -10 5 1 2014.15 1975.93 54.80 o -9 5 1 0.82 -13.43 23.62 o -8 5 1 886.84 926.68 39.21 o -7 5 1 1702.77 1701.61 44.92 o -6 5 1 65.15 54.80 20.53 o -5 5 1 890.72 867.86 31.95 o -4 5 1 1351.56 1278.18 41.68 o -3 5 1 958.97 1019.76 33.04 o -2 5 1 2804.12 2621.66 43.84 o -1 5 1 377.51 411.86 21.77 o 0 5 1 2604.04 2421.90 43.22 o 1 5 1 5356.13 5379.31 67.31 o 2 5 1 9.88 -5.56 16.36 o 3 5 1 4209.75 4224.16 58.66 o 4 5 1 2946.49 2793.00 55.88 o 5 5 1 4306.60 4255.19 71.32 o 6 5 1 3966.51 4123.36 64.68 o 7 5 1 4.30 -6.79 20.99 o 8 5 1 182.15 196.20 25.32 o 9 5 1 736.43 787.44 38.13 o 10 5 1 563.65 626.89 37.82 o 11 5 1 1504.65 1517.76 61.13 o 12 5 1 577.59 601.11 47.39 o 13 5 1 549.32 484.87 46.31 o 14 5 1 852.27 801.49 53.72 o 15 5 1 416.02 418.34 48.47 o 16 5 1 287.98 223.68 53.41 o -15 6 1 3.12 -56.96 38.28 o -14 6 1 630.90 605.13 53.41 o -13 6 1 55.95 25.63 37.51 o -12 6 1 507.99 558.66 48.16 o -11 6 1 572.77 557.74 39.36 o -10 6 1 4.25 4.48 27.48 o -9 6 1 1040.85 1151.90 46.47 o -8 6 1 27.11 1.08 23.31 o -7 6 1 962.36 1036.44 39.52 o -6 6 1 149.37 130.29 24.85 o -5 6 1 0.74 5.87 21.15 o -4 6 1 209.04 231.09 28.40 o -3 6 1 2322.32 2489.05 57.27 o -2 6 1 2.58 -3.09 21.92 o -1 6 1 243.37 194.97 25.16 o 0 6 1 1169.96 1187.72 38.90 o 1 6 1 136.72 98.95 20.69 o 2 6 1 8293.29 8279.14 156.68 o 3 6 1 130.73 103.12 25.63 o 4 6 1 699.78 723.07 36.28 o 5 6 1 232.60 249.92 29.64 o 6 6 1 195.29 168.11 26.09 o 7 6 1 472.09 443.81 32.42 o 8 6 1 11.11 -0.77 23.93 o 9 6 1 0.37 30.57 26.09 o 10 6 1 433.24 435.94 42.61 o 11 6 1 308.67 367.40 42.45 o 12 6 1 30.32 77.18 35.50 o 13 6 1 688.52 763.67 54.03 o 14 6 1 1.63 -32.88 37.51 o 15 6 1 426.69 696.21 88.92 o -13 7 1 51.08 32.73 40.75 o -12 7 1 62.06 106.21 41.53 o -11 7 1 206.98 206.70 41.37 o -10 7 1 17.53 44.46 30.72 o -9 7 1 0.01 -4.63 27.63 o -8 7 1 14.64 -24.85 25.47 o -7 7 1 217.95 203.46 29.18 o -6 7 1 357.26 416.18 36.28 o -5 7 1 132.34 86.91 28.56 o -4 7 1 67.51 33.65 32.57 o -3 7 1 112.99 58.66 32.26 o -2 7 1 83.63 68.85 32.42 o -1 7 1 64.47 90.15 31.65 o 0 7 1 10.70 55.42 26.55 o 1 7 1 537.43 506.64 33.81 o 2 7 1 1.21 -43.22 29.18 o 3 7 1 496.25 505.56 40.75 o 4 7 1 190.47 236.80 38.59 o 5 7 1 229.92 247.45 32.11 o 6 7 1 2.48 27.63 25.47 o 7 7 1 129.15 93.70 28.40 o 8 7 1 20.82 -26.24 26.24 o 9 7 1 101.39 112.69 32.88 o 10 7 1 23.61 -9.88 32.88 o 11 7 1 254.44 213.03 42.45 o 12 7 1 7.62 -1.85 38.28 o 13 7 1 190.65 130.44 52.64 o -12 8 1 206.88 209.94 85.52 o -11 8 1 142.28 37.36 78.88 o -10 8 1 1.07 22.38 44.46 o -9 8 1 368.58 485.49 47.24 o -8 8 1 17.57 -7.72 32.26 o -7 8 1 312.70 340.85 38.44 o -6 8 1 177.66 226.46 34.58 o -5 8 1 0.41 -15.59 28.87 o -4 8 1 294.71 221.37 47.70 o -3 8 1 642.23 615.47 47.08 o -2 8 1 3.19 -6.95 33.96 o -1 8 1 734.24 753.01 48.32 o 0 8 1 363.27 377.90 51.40 o 1 8 1 154.16 94.01 45.23 o 2 8 1 2214.68 2341.94 87.06 o 3 8 1 145.16 129.05 36.74 o 4 8 1 1187.86 1272.62 59.28 o 5 8 1 585.79 493.67 55.42 o 6 8 1 20.57 -1.08 30.57 o 7 8 1 207.97 212.41 35.97 o 8 8 1 152.44 257.33 44.30 o 9 8 1 12.97 -14.20 33.50 o 10 8 1 508.04 594.17 55.73 o 11 8 1 166.08 172.58 80.58 o 12 8 1 60.78 -34.27 77.34 o -8 9 1 355.98 300.40 59.90 o -7 9 1 351.82 500.93 45.54 o -6 9 1 311.33 268.14 40.14 o -5 9 1 375.48 421.43 41.53 o -4 9 1 2.07 -7.56 31.03 o -3 9 1 38.77 48.47 39.52 o -2 9 1 989.28 1169.50 78.73 o -1 9 1 259.94 189.87 52.95 o 0 9 1 799.71 950.61 71.16 o 1 9 1 1464.88 1719.52 85.98 o 2 9 1 1.05 -17.29 48.01 o 3 9 1 981.22 1027.02 72.09 o 4 9 1 194.37 219.98 44.30 o 5 9 1 0.70 -21.46 32.73 o 6 9 1 600.00 639.24 48.01 o 7 9 1 351.19 199.14 87.68 o -19 0 2 134.56 255.17 77.80 o -18 0 2 438.68 387.16 58.51 o -17 0 2 691.01 757.03 65.14 o -16 0 2 314.67 207.16 49.71 o -15 0 2 573.90 645.57 59.90 o -14 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