#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230844.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_2230844_Fobs loop_ _publ_author_name 'Stibrany, Robert T.' 'Potenza, Joseph A.' _publ_section_title ; A second monoclinic polymorph of {bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]borato}{tris[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]borato}cobalt(II): a structure containing a B---H···Co agostic interaction ; _journal_coeditor_code RZ2601 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m911 _journal_page_last m912 _journal_volume 67 _journal_year 2011 _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 102.721 _cell_angle_gamma 90.000 _cell_length_a 18.5932 _cell_length_b 12.1167 _cell_length_c 30.7204 _exptl_crystal_F_000 3320.00 _reflns_d_resolution_high 0.7798 _[local]_cod_data_source_file rz2601Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' excc2m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 866.65 _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 2 0 0 496611.09 401164.03 6195.69 o 4 0 0 77688.62 81646.92 728.39 o 6 0 0 34427.05 31837.98 307.73 o 8 0 0 34003.63 35687.34 351.67 o 10 0 0 149.21 164.44 29.40 o 12 0 0 4660.96 4653.18 91.26 o 14 0 0 4373.40 4346.26 166.72 o 16 0 0 897.63 886.75 52.48 o 18 0 0 92.77 119.37 44.43 o 20 0 0 14.66 97.08 44.79 o 22 0 0 70.16 0.00 78.44 o 3 1 0 9271.49 8443.30 79.99 o 5 1 0 98.65 56.65 13.68 o 7 1 0 42061.24 47430.81 316.85 o 9 1 0 24129.87 26952.78 199.46 o 11 1 0 3128.41 3462.09 53.31 o 13 1 0 393.85 346.44 28.64 o 15 1 0 2341.50 2584.91 54.22 o 17 1 0 772.87 688.99 39.96 o 19 1 0 502.05 459.34 36.77 o 21 1 0 239.81 236.10 47.90 o 23 1 0 73.50 27.03 63.96 o 0 2 0 3862.67 3830.38 55.15 o 2 2 0 15.76 32.55 32.10 o 4 2 0 36704.09 43339.16 617.81 o 6 2 0 3217.35 4593.63 50.13 o 8 2 0 7482.68 6830.06 86.19 o 10 2 0 22.94 57.79 21.71 o 12 2 0 2681.81 2388.07 75.64 o 14 2 0 1.25 32.23 25.59 o 16 2 0 1635.10 1446.68 46.30 o 18 2 0 114.72 127.15 40.53 o 20 2 0 46.33 23.60 39.87 o 22 2 0 6.57 53.61 43.51 o 1 3 0 36494.78 41452.53 239.59 o 3 3 0 38356.01 41969.46 308.65 o 5 3 0 1550.70 1371.88 33.08 o 7 3 0 1605.30 1703.82 31.54 o 9 3 0 3944.20 4043.02 54.03 o 11 3 0 2682.38 2454.51 45.48 o 13 3 0 159.09 80.79 24.63 o 15 3 0 153.29 130.83 32.88 o 17 3 0 322.44 246.05 42.57 o 19 3 0 130.78 90.37 40.61 o 21 3 0 87.26 96.34 59.97 o 0 4 0 126481.06 143312.45 1113.18 o 2 4 0 71145.77 79292.72 511.81 o 4 4 0 23238.54 22491.75 186.46 o 6 4 0 7821.28 9129.11 103.80 o 8 4 0 961.92 1155.18 72.89 o 10 4 0 1654.37 1350.91 41.84 o 12 4 0 8430.32 8504.42 158.30 o 14 4 0 6400.14 6103.12 95.56 o 16 4 0 2125.98 2019.57 70.58 o 18 4 0 85.45 179.99 44.49 o 20 4 0 8.05 0.00 46.21 o 22 4 0 0.45 0.79 69.26 o 1 5 0 118.29 48.52 18.06 o 3 5 0 12825.67 14190.78 135.15 o 5 5 0 44476.04 44267.63 341.35 o 7 5 0 11135.92 11000.40 117.83 o 9 5 0 8488.24 8298.67 101.68 o 11 5 0 2817.87 2888.59 61.97 o 13 5 0 502.18 511.11 79.38 o 15 5 0 708.05 754.64 53.15 o 17 5 0 1171.60 1377.76 66.26 o 19 5 0 848.04 872.68 61.15 o 21 5 0 364.12 423.14 143.01 o 0 6 0 1695.63 2225.93 53.11 o 2 6 0 8285.79 7708.63 97.46 o 4 6 0 157.11 179.45 27.97 o 6 6 0 70.41 78.92 32.88 o 8 6 0 9.61 83.23 28.84 o 10 6 0 10128.41 9525.58 118.33 o 12 6 0 949.19 661.03 38.85 o 14 6 0 740.64 814.14 54.06 o 16 6 0 1747.21 1851.70 73.81 o 18 6 0 8.43 96.89 64.45 o 20 6 0 34.16 115.51 94.07 o 1 7 0 5979.42 6991.44 69.90 o 3 7 0 9644.23 9324.29 89.93 o 5 7 0 8514.27 8409.21 100.26 o 7 7 0 498.09 639.99 38.42 o 9 7 0 111.98 146.56 33.98 o 11 7 0 1.73 32.10 37.39 o 13 7 0 597.41 554.97 49.54 o 15 7 0 495.44 450.85 82.62 o 17 7 0 3.03 5.67 61.83 o 19 7 0 21.76 113.75 67.25 o 0 8 0 6096.96 5785.07 97.79 o 2 8 0 5161.03 4385.67 60.53 o 4 8 0 9358.48 8654.81 105.34 o 6 8 0 27.48 1.44 41.70 o 8 8 0 3868.23 3600.91 69.77 o 10 8 0 1541.15 1659.92 54.64 o 12 8 0 3298.34 3092.59 95.80 o 14 8 0 1024.64 923.21 61.33 o 16 8 0 63.81 77.89 45.07 o 18 8 0 74.76 133.83 53.47 o 1 9 0 1973.82 1997.92 44.99 o 3 9 0 4176.66 3505.60 68.36 o 5 9 0 7789.05 7754.71 105.23 o 7 9 0 4335.96 4581.55 81.25 o 9 9 0 1282.28 1444.90 50.31 o 11 9 0 652.33 675.72 49.15 o 13 9 0 133.34 123.86 40.07 o 15 9 0 177.26 202.89 44.24 o 17 9 0 275.77 335.64 57.74 o 0 10 0 1511.39 1506.84 92.48 o 2 10 0 2759.45 2660.39 64.83 o 4 10 0 719.71 786.87 43.20 o 6 10 0 18.38 18.16 30.01 o 8 10 0 1917.33 1776.89 68.68 o 10 10 0 5682.52 5552.98 110.15 o 12 10 0 1851.11 1952.89 71.82 o 14 10 0 677.11 772.19 55.95 o 16 10 0 137.04 110.48 60.54 o 1 11 0 43.69 122.40 45.51 o 3 11 0 1712.96 1820.63 58.69 o 5 11 0 1646.38 1564.04 57.28 o 7 11 0 13.52 85.84 35.21 o 9 11 0 13.18 114.91 39.43 o 11 11 0 0.36 0.00 43.66 o 13 11 0 0.02 39.40 40.41 o 15 11 0 18.05 37.36 59.63 o 0 12 0 543.94 436.10 76.95 o 2 12 0 815.16 873.41 72.12 o 4 12 0 950.38 1013.74 50.49 o 6 12 0 299.30 261.53 39.55 o 8 12 0 756.84 824.99 55.56 o 10 12 0 135.87 196.40 42.73 o 12 12 0 47.56 76.61 61.38 o 14 12 0 3.48 1.85 50.76 o 1 13 0 0.62 81.70 49.89 o 3 13 0 232.63 264.22 46.05 o 5 13 0 1168.95 1139.61 70.56 o 7 13 0 920.51 803.59 56.28 o 9 13 0 763.55 808.34 59.80 o 11 13 0 227.51 343.27 57.26 o 0 14 0 1022.24 938.85 106.45 o 2 14 0 769.02 786.22 86.84 o 4 14 0 161.52 80.80 51.20 o 6 14 0 91.92 132.76 49.45 o 8 14 0 6.03 0.00 62.71 o 10 14 0 145.20 246.47 71.15 o 1 15 0 6.35 0.00 46.70 o 3 15 0 29.69 80.17 55.34 o 5 15 0 3.54 64.19 51.75 o -23 1 1 45.92 0.00 79.30 o -21 1 1 276.52 300.72 47.58 o -19 1 1 127.66 130.28 31.13 o -17 1 1 1083.63 1055.59 41.78 o -15 1 1 253.06 272.17 42.69 o -13 1 1 1443.58 1546.81 40.43 o -11 1 1 9994.35 10584.67 131.64 o -9 1 1 30574.91 31480.38 226.71 o -7 1 1 1544.67 1666.21 30.58 o -5 1 1 1013.03 997.07 20.50 o -3 1 1 4143.33 3935.13 52.96 o -1 1 1 8299.61 4214.07 89.64 o 3 1 1 2497.34 3483.46 33.91 o 5 1 1 319.14 476.24 16.74 o 7 1 1 5880.40 5895.23 60.97 o 9 1 1 10146.87 11620.06 104.55 o 11 1 1 517.90 636.48 27.62 o 13 1 1 7218.29 6422.67 81.34 o 15 1 1 183.27 167.10 28.85 o 17 1 1 357.52 480.44 34.97 o 19 1 1 381.34 421.93 54.47 o 21 1 1 32.08 0.00 46.39 o 23 1 1 4.31 0.00 62.45 o -22 2 1 51.87 65.56 51.72 o -20 2 1 349.55 348.82 56.90 o -18 2 1 1627.91 1662.87 64.03 o -16 2 1 2232.24 2226.48 102.48 o -14 2 1 5178.52 5072.05 73.73 o -12 2 1 3.92 0.00 21.45 o -10 2 1 1405.73 1281.53 33.14 o -8 2 1 44775.67 45040.05 307.23 o -6 2 1 133049.41 152762.06 956.22 o -4 2 1 84108.70 90161.76 624.94 o -2 2 1 17335.12 15382.11 122.19 o 2 2 1 33.61 42.53 49.76 o 4 2 1 4659.20 5053.73 91.53 o 6 2 1 9824.10 12240.69 99.16 o 8 2 1 18765.47 19257.38 149.81 o 10 2 1 24338.26 25099.24 193.67 o 12 2 1 6046.79 5136.62 70.22 o 14 2 1 17.87 0.00 24.08 o 16 2 1 1609.78 1602.28 48.23 o 18 2 1 202.56 176.38 41.45 o 20 2 1 297.01 262.12 45.89 o 22 2 1 70.05 93.32 49.08 o -21 3 1 591.72 615.60 86.10 o -19 3 1 502.49 545.53 64.54 o -17 3 1 1524.09 1557.85 56.33 o -15 3 1 776.20 683.31 40.73 o -13 3 1 2594.15 2297.28 51.46 o -11 3 1 8823.75 8819.99 91.95 o -9 3 1 29264.91 35521.42 254.40 o -7 3 1 35647.38 33835.96 238.04 o -5 3 1 30221.25 32048.13 245.70 o -3 3 1 92772.73 103183.05 716.06 o -1 3 1 142048.67 152442.66 832.54 o 1 3 1 32033.22 38182.45 254.48 o 3 3 1 2114.62 2842.09 44.85 o 5 3 1 1800.27 1821.28 36.01 o 7 3 1 102.84 54.39 30.18 o 9 3 1 178.43 228.72 21.79 o 11 3 1 0.72 23.17 20.01 o 13 3 1 2294.63 2080.56 47.50 o 15 3 1 453.59 535.33 43.26 o 17 3 1 1726.86 1820.63 92.00 o 19 3 1 204.64 163.14 43.30 o 21 3 1 76.23 128.87 45.47 o -22 4 1 48.20 44.57 110.05 o -20 4 1 27.79 0.00 56.37 o -18 4 1 121.24 121.73 42.50 o -16 4 1 563.07 540.09 41.43 o -14 4 1 813.63 920.98 44.23 o -12 4 1 815.84 1112.53 49.89 o -10 4 1 248.64 270.48 24.05 o -8 4 1 7038.11 7622.76 77.41 o -6 4 1 734.80 969.27 35.07 o -4 4 1 55.15 46.76 21.71 o -2 4 1 26979.45 29823.76 195.17 o 0 4 1 1682.84 2167.04 42.99 o 2 4 1 6719.83 6739.71 212.59 o 4 4 1 4660.49 6203.31 73.89 o 6 4 1 34323.90 37222.58 289.45 o 8 4 1 45323.64 46211.30 319.45 o 10 4 1 532.27 439.21 23.08 o 12 4 1 160.23 158.99 30.52 o 14 4 1 27.80 26.21 30.92 o 16 4 1 52.63 18.07 38.44 o 18 4 1 130.24 103.26 43.32 o 20 4 1 52.42 25.04 44.62 o 22 4 1 43.52 0.00 172.84 o -21 5 1 13.67 19.80 97.11 o -19 5 1 6.46 19.82 50.37 o -17 5 1 457.85 508.26 50.85 o -15 5 1 758.21 732.86 44.16 o -13 5 1 3409.44 3017.30 66.89 o -11 5 1 8189.47 8047.56 105.40 o -9 5 1 1216.43 1016.89 38.74 o -7 5 1 1936.71 2016.80 76.09 o -5 5 1 1076.40 1003.63 35.98 o -3 5 1 11183.96 11835.78 96.55 o -1 5 1 4548.21 5513.53 62.67 o 1 5 1 11456.00 10755.21 89.25 o 3 5 1 15692.11 15475.96 144.04 o 5 5 1 3278.67 2463.57 50.04 o 7 5 1 5.50 20.45 28.61 o 9 5 1 61.85 68.23 32.74 o 11 5 1 16.49 0.00 26.98 o 13 5 1 27.57 65.98 30.06 o 15 5 1 351.86 403.00 47.33 o 17 5 1 158.12 123.43 43.87 o 19 5 1 71.95 99.29 46.57 o 21 5 1 1.93 0.00 97.50 o -20 6 1 558.16 618.69 68.31 o -18 6 1 1236.69 1278.71 119.15 o -16 6 1 408.87 406.14 49.37 o -14 6 1 665.35 702.16 51.74 o -12 6 1 5.91 0.00 30.87 o -10 6 1 609.18 652.59 38.71 o -8 6 1 376.33 469.29 34.05 o -6 6 1 11518.65 10574.93 110.92 o -4 6 1 34492.25 33732.89 254.94 o -2 6 1 37114.56 36382.10 243.96 o 0 6 1 17639.95 20398.76 141.59 o 2 6 1 140.37 207.96 24.72 o 4 6 1 5468.75 5626.63 80.16 o 6 6 1 12534.64 11942.96 129.31 o 8 6 1 5997.84 6085.33 87.20 o 10 6 1 2096.33 2296.74 57.04 o 12 6 1 45.77 0.00 27.27 o 14 6 1 603.02 440.77 48.50 o 16 6 1 82.08 91.31 44.87 o 18 6 1 136.16 111.64 45.91 o 20 6 1 54.55 51.01 98.29 o -19 7 1 420.62 441.23 60.99 o -17 7 1 15.75 0.00 48.93 o -15 7 1 170.24 131.32 42.41 o -13 7 1 356.80 474.36 48.16 o -11 7 1 3055.44 3108.05 87.73 o -9 7 1 22432.68 22156.45 212.76 o -7 7 1 6777.10 6480.89 88.37 o -5 7 1 8590.72 8759.35 102.69 o -3 7 1 21405.21 23784.22 177.25 o -1 7 1 5922.23 5875.28 63.36 o 1 7 1 1370.21 1494.69 44.09 o 3 7 1 7750.59 9639.97 114.82 o 5 7 1 22722.64 22619.26 210.14 o 7 7 1 6476.91 6581.17 95.28 o 9 7 1 916.31 928.57 43.32 o 11 7 1 8.42 12.43 35.67 o 13 7 1 30.23 30.76 38.98 o 15 7 1 790.36 795.99 56.81 o 17 7 1 2021.13 2223.02 83.15 o 19 7 1 723.04 877.93 77.24 o -20 8 1 69.05 84.93 93.68 o -18 8 1 499.78 564.39 63.06 o -16 8 1 905.01 913.31 76.29 o -14 8 1 61.10 74.07 54.90 o -12 8 1 474.17 447.11 45.50 o -10 8 1 561.93 511.61 39.13 o -8 8 1 1444.07 1151.16 45.35 o -6 8 1 4842.06 4827.22 78.49 o -4 8 1 78.92 0.00 28.65 o -2 8 1 983.65 1208.34 34.73 o 0 8 1 8526.34 8966.39 86.04 o 2 8 1 26.79 0.00 19.56 o 4 8 1 4335.10 4564.30 78.02 o 6 8 1 15133.82 15250.67 153.71 o 8 8 1 6825.07 6763.58 102.23 o 10 8 1 593.85 532.43 46.52 o 12 8 1 558.98 537.30 50.50 o 14 8 1 387.59 379.19 49.94 o 16 8 1 24.21 42.92 41.95 o 18 8 1 143.61 147.20 57.44 o -19 9 1 1.25 41.65 52.15 o -17 9 1 97.97 135.85 51.02 o -15 9 1 4.82 0.00 48.54 o -13 9 1 27.18 93.94 40.60 o -11 9 1 5.57 100.39 39.01 o -9 9 1 51.67 14.84 38.48 o -7 9 1 3145.92 2955.38 66.23 o -5 9 1 34.25 50.57 40.35 o -3 9 1 606.51 701.08 41.76 o -1 9 1 127.83 105.73 24.93 o 1 9 1 6.41 0.00 20.55 o 3 9 1 555.18 664.75 39.63 o 5 9 1 1238.33 1219.27 47.63 o 7 9 1 1768.25 1732.85 53.71 o 9 9 1 1304.90 1245.15 60.64 o 11 9 1 190.88 158.62 39.94 o 13 9 1 77.48 80.98 51.02 o 15 9 1 36.38 135.43 42.52 o 17 9 1 37.66 40.46 72.53 o -16 10 1 110.85 93.99 65.80 o -14 10 1 238.48 373.00 55.53 o -12 10 1 79.96 94.86 41.46 o -10 10 1 10.67 101.17 41.63 o -8 10 1 86.89 71.76 32.82 o -6 10 1 890.06 613.77 41.21 o -4 10 1 547.05 628.77 40.34 o -2 10 1 704.35 811.25 57.44 o 0 10 1 1494.85 1727.57 44.38 o 2 10 1 26.93 0.00 27.93 o 4 10 1 47.39 22.51 30.26 o 6 10 1 963.46 1056.30 48.00 o 8 10 1 1030.86 991.88 69.41 o 10 10 1 200.48 235.51 42.50 o 12 10 1 60.19 58.58 40.32 o 14 10 1 51.02 69.37 41.36 o 16 10 1 13.23 0.36 51.51 o -15 11 1 1.01 18.60 65.79 o -13 11 1 1061.85 1119.80 74.47 o -11 11 1 1607.06 1663.03 74.51 o -9 11 1 4167.87 3778.85 119.03 o -7 11 1 3332.10 3125.98 74.70 o -5 11 1 8.31 2.07 51.54 o -3 11 1 993.35 884.08 46.30 o -1 11 1 1724.94 1464.72 71.34 o 1 11 1 6064.27 5553.83 107.27 o 3 11 1 4771.61 4390.03 84.10 o 5 11 1 6489.54 6527.07 104.52 o 7 11 1 277.31 282.19 49.61 o 9 11 1 115.88 102.55 39.80 o 11 11 1 8.28 90.85 39.58 o 13 11 1 354.79 374.82 49.32 o 15 11 1 356.07 502.60 70.32 o -14 12 1 87.81 38.40 78.13 o -12 12 1 20.16 23.78 58.60 o -10 12 1 2.84 24.25 39.16 o -8 12 1 122.47 182.02 43.11 o -6 12 1 465.27 547.75 59.88 o -4 12 1 1592.27 1381.98 54.87 o -2 12 1 156.53 129.63 46.52 o 0 12 1 998.86 931.59 65.88 o 2 12 1 826.21 812.76 72.66 o 4 12 1 43.71 53.39 33.88 o 6 12 1 403.33 361.72 45.23 o 8 12 1 1322.02 1426.03 64.95 o 10 12 1 844.66 863.82 57.53 o 12 12 1 514.83 497.24 67.57 o 14 12 1 40.76 0.00 47.28 o -11 13 1 90.55 47.36 55.25 o -9 13 1 4.44 9.59 40.41 o -7 13 1 13.65 87.98 41.74 o -5 13 1 12.39 52.36 39.07 o -3 13 1 106.55 157.55 48.18 o -1 13 1 241.57 287.51 51.60 o 1 13 1 458.41 498.11 61.09 o 3 13 1 1.45 89.59 46.79 o 5 13 1 121.80 84.56 47.56 o 7 13 1 22.13 0.00 38.05 o 9 13 1 48.26 92.42 43.60 o 11 13 1 1.28 0.00 40.03 o -10 14 1 0.79 0.00 68.05 o -8 14 1 9.04 43.60 43.15 o -6 14 1 276.90 287.66 55.62 o -4 14 1 91.11 188.22 49.61 o -2 14 1 17.86 140.26 65.56 o 0 14 1 0.63 123.62 48.84 o 2 14 1 130.69 129.51 47.87 o 4 14 1 6.26 52.47 62.96 o 6 14 1 166.82 214.14 69.19 o 8 14 1 59.44 155.32 42.41 o -5 15 1 134.29 114.72 83.28 o -3 15 1 148.91 202.35 124.79 o -1 15 1 254.76 320.40 55.83 o 1 15 1 160.25 229.51 83.48 o 3 15 1 581.62 676.21 74.34 o 5 15 1 266.74 246.22 58.60 o -22 0 2 427.26 344.78 93.09 o -20 0 2 686.56 674.14 57.68 o -18 0 2 5819.59 5628.19 146.76 o -16 0 2 406.95 487.61 43.12 o -14 0 2 854.00 820.85 47.78 o -12 0 2 10402.64 10775.25 150.76 o -10 0 2 35385.89 40817.00 405.74 o -8 0 2 54975.73 62853.97 584.25 o -6 0 2 15407.46 17148.63 255.01 o -4 0 2 16984.35 13869.58 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