#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017739.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_2017739_Fobs loop_ _publ_author_name 'Kumar, Mukesh' 'Papish, Elizabeth T.' 'Zeller, Matthias' _publ_section_title ; Ethyl[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]zinc(II) ; _journal_coeditor_code BM3097 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m197 _journal_page_last m200 _journal_volume 66 _journal_year 2010 _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 107.211 _cell_angle_gamma 90.000 _cell_length_a 30.8300 _cell_length_b 9.8047 _cell_length_c 19.1701 _exptl_crystal_F_000 2224.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file bm3097Iuntsup4.hkl _[local]_cod_data_source_block Iunt #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10mz186_0m1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 417.11 _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 2 0 0 479.80 448.85 27.87 o 3 0 0 44.09 57.90 8.46 o 4 0 0 149112.34 148270.16 2876.41 o 5 0 0 34.29 49.35 16.23 o 6 0 0 985.47 1178.77 39.86 o 7 0 0 171.11 233.34 22.66 o 8 0 0 135583.53 142505.92 2744.82 o 10 0 0 16479.80 17685.04 364.35 o 11 0 0 1.73 64.56 19.04 o 12 0 0 31921.12 33481.21 671.49 o 14 0 0 506.87 898.85 47.24 o 15 0 0 124.97 270.01 46.89 o 16 0 0 9001.81 8553.59 203.21 o 17 0 0 82.07 242.21 32.70 o 18 0 0 5850.29 6971.40 177.27 o 19 0 0 1.59 203.95 33.37 o 20 0 0 27485.85 28948.22 606.00 o 22 0 0 8699.14 9531.10 237.19 o 23 0 0 1.29 211.28 37.11 o 24 0 0 4845.83 4987.71 150.25 o 25 0 0 62.90 170.31 68.87 o 26 0 0 2888.32 3050.41 124.68 o 27 0 0 32.31 102.19 35.88 o 28 0 0 2140.91 2018.00 93.49 o 29 0 0 55.72 186.87 51.32 o 30 0 0 149.39 307.59 67.19 o 1 1 0 269.17 280.23 10.57 o 2 1 0 21976.89 25545.27 352.52 o 3 1 0 145.81 140.98 9.21 o 4 1 0 1981.86 2491.57 43.02 o 5 1 0 69.27 95.76 10.26 o 6 1 0 173978.89 196074.28 2678.75 o 7 1 0 69.77 82.30 12.41 o 8 1 0 50043.95 56396.35 778.13 o 9 1 0 5.89 9.05 12.16 o 10 1 0 172.31 220.42 17.61 o 11 1 0 20.09 17.53 12.89 o 12 1 0 7029.89 7374.41 121.65 o 13 1 0 68.38 75.04 29.33 o 14 1 0 18055.60 21124.09 312.03 o 15 1 0 4.72 65.50 19.58 o 16 1 0 5496.06 5287.72 99.64 o 17 1 0 131.91 123.22 20.44 o 18 1 0 2695.30 2498.22 68.51 o 19 1 0 25.09 31.38 18.21 o 20 1 0 4047.33 4536.81 94.93 o 21 1 0 80.31 186.57 36.99 o 22 1 0 8681.18 9839.11 172.23 o 23 1 0 65.94 189.08 26.71 o 24 1 0 1051.78 1184.80 52.44 o 25 1 0 7.55 37.82 21.30 o 26 1 0 2.16 -3.01 20.38 o 27 1 0 4.38 3.00 31.06 o 28 1 0 1665.90 1710.43 71.62 o 29 1 0 5.70 38.93 34.32 o 30 1 0 479.71 561.28 88.34 o 31 1 0 9.04 -16.46 40.59 o 0 2 0 114809.33 133866.45 2577.29 o 1 2 0 184.38 220.92 15.17 o 2 2 0 7.20 9.54 9.91 o 3 2 0 754.03 803.78 36.29 o 4 2 0 148211.59 167706.53 3498.42 o 5 2 0 60.80 96.02 13.34 o 6 2 0 3426.20 3776.95 100.84 o 7 2 0 46.65 39.09 12.40 o 8 2 0 125129.31 141312.88 1928.60 o 9 2 0 264.06 239.67 18.56 o 10 2 0 13083.21 13917.85 209.02 o 11 2 0 2.18 -4.44 12.33 o 12 2 0 13970.50 13403.48 204.67 o 13 2 0 0.10 -12.99 12.99 o 14 2 0 21521.74 23920.90 350.92 o 15 2 0 302.18 385.77 46.58 o 16 2 0 23409.32 24616.27 424.86 o 17 2 0 70.44 60.33 19.65 o 18 2 0 3241.51 3262.58 74.92 o 19 2 0 126.83 117.33 22.28 o 20 2 0 73.88 41.97 19.59 o 21 2 0 61.12 75.29 21.54 o 22 2 0 3605.47 3721.95 98.16 o 23 2 0 58.16 16.79 20.78 o 24 2 0 679.14 734.06 44.16 o 25 2 0 14.29 20.92 44.77 o 26 2 0 8336.30 9109.92 288.57 o 27 2 0 22.63 70.47 29.94 o 28 2 0 5939.36 6045.26 233.05 o 29 2 0 131.10 315.47 53.65 o 30 2 0 12666.98 12823.75 330.79 o 31 2 0 5.55 222.45 44.53 o 32 2 0 7.96 -13.08 43.16 o 1 3 0 1352.10 1432.14 46.56 o 2 3 0 6937.45 8672.03 136.73 o 3 3 0 1.21 7.95 12.90 o 4 3 0 4682.67 5288.14 91.78 o 5 3 0 171.54 143.70 17.09 o 6 3 0 82629.59 97047.93 1333.83 o 7 3 0 323.87 329.24 22.09 o 8 3 0 6005.16 6278.77 107.12 o 9 3 0 330.08 328.73 22.56 o 10 3 0 1566.68 1113.41 35.88 o 11 3 0 354.25 368.58 24.45 o 12 3 0 1239.26 1209.32 39.67 o 13 3 0 1154.93 1327.68 41.81 o 14 3 0 16483.06 17612.32 267.98 o 15 3 0 4.53 -6.64 17.58 o 16 3 0 13374.61 13689.33 217.22 o 17 3 0 180.64 164.19 22.42 o 18 3 0 4651.07 4960.87 99.96 o 19 3 0 26.38 32.08 18.38 o 20 3 0 133.45 118.34 27.77 o 21 3 0 417.47 411.85 33.04 o 22 3 0 43.30 55.87 34.39 o 23 3 0 107.70 94.60 30.63 o 24 3 0 6567.84 7179.00 188.39 o 25 3 0 151.37 146.96 33.45 o 26 3 0 652.81 743.70 77.74 o 27 3 0 5.38 11.90 73.02 o 28 3 0 8646.90 9240.68 264.04 o 29 3 0 40.09 193.24 51.31 o 30 3 0 51.59 51.28 47.24 o 31 3 0 0.76 -10.19 39.29 o 32 3 0 4356.76 4990.90 261.26 o 33 3 0 15.03 236.60 58.16 o 0 4 0 26772.86 32371.41 655.61 o 1 4 0 69.67 100.54 18.59 o 2 4 0 6345.75 7298.95 123.93 o 3 4 0 86.03 118.34 17.64 o 4 4 0 2384.67 2338.46 55.74 o 5 4 0 231.69 252.48 22.69 o 6 4 0 11.34 10.66 14.75 o 7 4 0 1514.59 1586.97 49.71 o 8 4 0 876.17 980.05 36.96 o 9 4 0 35.55 48.82 17.06 o 10 4 0 13391.29 14922.76 231.83 o 11 4 0 1628.00 1554.10 48.24 o 12 4 0 36142.73 41011.84 587.73 o 13 4 0 56.10 86.03 20.14 o 14 4 0 883.04 1079.71 42.42 o 15 4 0 625.68 698.46 37.59 o 16 4 0 385.87 494.08 32.52 o 17 4 0 4.89 -20.34 20.34 o 18 4 0 3149.39 3306.36 93.90 o 19 4 0 523.05 583.11 40.17 o 20 4 0 1161.16 1405.50 66.73 o 21 4 0 284.23 209.69 27.24 o 22 4 0 3157.88 3359.30 100.19 o 23 4 0 949.51 1027.75 86.44 o 24 4 0 436.48 339.12 43.17 o 25 4 0 280.12 353.52 63.61 o 26 4 0 13.17 -10.28 45.35 o 27 4 0 325.37 295.81 59.86 o 28 4 0 337.72 282.20 62.43 o 29 4 0 2.16 55.57 49.68 o 30 4 0 16.26 35.40 45.88 o 31 4 0 907.05 775.68 83.96 o 32 4 0 719.00 840.34 87.20 o 33 4 0 425.46 381.27 61.75 o 34 4 0 1875.79 2060.37 294.75 o 1 5 0 596.62 630.99 35.02 o 2 5 0 9978.45 10451.58 173.19 o 3 5 0 41.28 39.00 17.77 o 4 5 0 2654.64 2820.64 67.73 o 5 5 0 273.30 297.71 26.93 o 6 5 0 107.07 156.63 22.50 o 7 5 0 78.37 54.71 19.35 o 8 5 0 5416.16 6050.14 114.62 o 9 5 0 28.68 36.96 19.14 o 10 5 0 23216.73 24810.96 371.66 o 11 5 0 604.26 744.42 39.76 o 12 5 0 6687.06 6747.35 126.68 o 13 5 0 9.62 -0.02 21.05 o 14 5 0 17611.39 18220.53 285.52 o 15 5 0 77.52 62.06 26.97 o 16 5 0 4609.17 4743.76 101.00 o 17 5 0 57.99 56.02 20.84 o 18 5 0 379.36 422.56 34.01 o 19 5 0 75.58 90.44 22.66 o 20 5 0 35915.48 35777.07 531.92 o 21 5 0 166.15 228.78 34.84 o 22 5 0 3547.64 3788.48 152.71 o 23 5 0 78.85 54.82 47.69 o 24 5 0 19900.96 19858.61 480.24 o 25 5 0 0.54 49.83 52.88 o 26 5 0 159.70 227.58 62.65 o 27 5 0 22.33 48.96 47.43 o 28 5 0 8032.52 8516.07 266.09 o 29 5 0 11.12 19.75 55.52 o 30 5 0 814.55 838.52 94.81 o 31 5 0 12.87 17.90 48.26 o 32 5 0 9541.90 10138.07 307.84 o 33 5 0 105.49 162.58 54.35 o 34 5 0 1621.42 2066.04 140.87 o 35 5 0 23.16 139.64 50.01 o 0 6 0 4.23 32.96 33.37 o 1 6 0 571.80 557.26 37.15 o 2 6 0 6.84 -0.50 19.22 o 3 6 0 2148.73 2276.44 64.20 o 4 6 0 3354.31 3870.87 87.86 o 5 6 0 477.70 546.69 37.45 o 6 6 0 1960.81 2046.67 73.59 o 7 6 0 1509.55 1534.63 59.90 o 8 6 0 2389.82 2352.00 66.40 o 9 6 0 266.34 325.52 31.04 o 10 6 0 15.05 25.35 19.80 o 11 6 0 1545.57 1628.79 55.42 o 12 6 0 7988.73 9031.45 168.71 o 13 6 0 21.32 1.74 28.25 o 14 6 0 7507.26 7919.38 149.42 o 15 6 0 3390.87 3359.83 84.65 o 16 6 0 790.28 962.07 50.21 o 17 6 0 89.77 70.92 27.71 o 18 6 0 353.82 421.46 35.89 o 19 6 0 945.70 990.42 47.33 o 20 6 0 514.80 427.59 45.28 o 21 6 0 204.42 142.09 63.73 o 22 6 0 1204.07 1309.39 109.10 o 23 6 0 1330.56 1395.49 162.78 o 24 6 0 1130.64 1133.29 109.97 o 25 6 0 50.17 -18.07 45.65 o 26 6 0 1067.06 1106.65 156.06 o 27 6 0 1693.55 1532.45 123.83 o 28 6 0 80.44 100.96 71.80 o 29 6 0 736.11 730.88 92.66 o 30 6 0 5.50 3.52 52.09 o 31 6 0 917.78 1038.01 133.99 o 32 6 0 401.41 295.06 69.20 o 33 6 0 14.05 -44.06 44.06 o 34 6 0 246.20 154.17 90.74 o 1 7 0 129.98 131.26 29.78 o 2 7 0 13780.17 13927.64 233.03 o 3 7 0 31.06 13.76 23.18 o 4 7 0 190.06 231.23 38.06 o 5 7 0 315.58 394.75 36.90 o 6 7 0 17307.18 18692.28 299.48 o 7 7 0 1923.58 1993.91 65.22 o 8 7 0 115.60 98.87 26.94 o 9 7 0 1006.59 1097.19 54.28 o 10 7 0 976.20 1068.61 53.83 o 11 7 0 0.74 4.82 21.94 o 12 7 0 6726.86 6374.89 131.50 o 13 7 0 991.68 1197.87 53.29 o 14 7 0 125.08 99.86 26.02 o 15 7 0 461.19 571.45 42.69 o 16 7 0 12919.17 13172.44 229.75 o 17 7 0 1248.04 1327.44 68.75 o 18 7 0 9163.30 9183.58 207.89 o 19 7 0 194.28 238.78 63.13 o 20 7 0 1420.13 1549.90 116.19 o 21 7 0 10.79 -1.71 48.65 o 22 7 0 6988.58 6715.73 228.53 o 23 7 0 200.01 321.82 74.30 o 24 7 0 899.16 1106.02 105.27 o 25 7 0 304.17 253.02 96.28 o 26 7 0 2876.85 2812.02 147.82 o 27 7 0 20.07 33.15 53.95 o 28 7 0 5003.55 4892.93 203.80 o 29 7 0 90.89 185.70 104.49 o 30 7 0 1632.28 1725.23 137.43 o 31 7 0 10.15 -44.03 44.03 o 32 7 0 731.17 1008.36 321.59 o 33 7 0 25.84 13.64 49.70 o 0 8 0 2189.29 1969.46 100.91 o 1 8 0 4240.28 4538.98 108.74 o 2 8 0 996.99 923.23 54.76 o 3 8 0 2007.24 2139.00 73.27 o 4 8 0 3595.34 3624.19 95.62 o 5 8 0 303.37 402.73 40.58 o 6 8 0 10.84 -7.50 24.34 o 7 8 0 1334.86 1510.73 70.38 o 8 8 0 118.05 190.29 34.11 o 9 8 0 74.20 94.92 29.10 o 10 8 0 576.64 687.64 48.32 o 11 8 0 1195.33 1142.46 60.16 o 12 8 0 17.64 -22.80 22.80 o 13 8 0 75.33 71.16 28.32 o 14 8 0 6610.33 6745.03 143.18 o 15 8 0 594.75 716.97 59.39 o 16 8 0 604.81 737.22 61.52 o 17 8 0 133.43 149.00 35.57 o 18 8 0 3842.05 3848.27 166.18 o 19 8 0 3732.54 3895.20 169.97 o 20 8 0 5998.63 5815.18 212.50 o 21 8 0 0.61 -1.33 50.04 o 22 8 0 18.06 60.78 93.22 o 23 8 0 2626.03 2523.40 148.43 o 24 8 0 210.00 126.20 65.78 o 25 8 0 53.61 85.72 60.02 o 26 8 0 2437.91 2836.63 196.17 o 27 8 0 771.82 827.12 105.89 o 28 8 0 168.94 292.07 76.15 o 29 8 0 35.56 -14.52 57.17 o 30 8 0 407.71 379.98 172.53 o 31 8 0 611.89 732.23 98.45 o 1 9 0 1109.28 1224.06 66.16 o 2 9 0 482.58 630.43 50.54 o 3 9 0 1301.47 1262.58 66.37 o 4 9 0 940.38 1088.52 62.77 o 5 9 0 993.91 1106.54 62.74 o 6 9 0 30.40 36.73 29.47 o 7 9 0 58.09 67.45 31.46 o 8 9 0 2006.02 1940.18 81.21 o 9 9 0 941.92 1074.20 61.92 o 10 9 0 1156.52 1348.65 68.81 o 11 9 0 14.30 1.22 27.99 o 12 9 0 265.73 286.61 38.59 o 13 9 0 840.35 919.85 58.09 o 14 9 0 3476.60 3478.12 113.71 o 15 9 0 23.98 51.92 31.56 o 16 9 0 52.37 75.42 55.34 o 17 9 0 746.37 753.47 92.05 o 18 9 0 689.64 754.19 93.41 o 19 9 0 371.10 327.00 75.41 o 20 9 0 5292.92 5600.44 216.79 o 21 9 0 2330.66 2152.83 149.02 o 22 9 0 156.81 225.32 71.64 o 23 9 0 0.93 -47.80 73.71 o 24 9 0 2606.55 2328.85 162.96 o 25 9 0 158.52 98.27 68.64 o 26 9 0 1516.47 1366.11 131.80 o 27 9 0 22.67 -9.95 143.13 o 28 9 0 389.23 586.53 96.02 o 0 10 0 5085.88 5357.98 186.10 o 1 10 0 379.65 367.56 44.94 o 2 10 0 8.51 -16.45 29.65 o 3 10 0 39.42 65.22 33.23 o 4 10 0 7043.32 7388.75 161.93 o 5 10 0 32.08 23.48 31.92 o 6 10 0 641.48 643.92 53.61 o 7 10 0 215.42 299.39 40.68 o 8 10 0 3493.08 3539.68 103.72 o 9 10 0 479.55 554.28 61.73 o 10 10 0 1693.33 1675.55 98.49 o 11 10 0 676.85 893.37 60.22 o 12 10 0 6725.37 6584.75 151.02 o 13 10 0 109.49 186.29 40.01 o 14 10 0 318.38 355.18 194.19 o 15 10 0 612.43 691.88 91.17 o 16 10 0 2986.71 2913.81 150.61 o 17 10 0 14.48 54.36 55.34 o 18 10 0 129.76 81.96 64.33 o 19 10 0 297.06 475.91 111.04 o 20 10 0 34.02 28.75 60.05 o 21 10 0 8.27 -19.88 59.47 o 22 10 0 2646.95 2381.01 164.52 o 23 10 0 14.51 2.23 67.53 o 24 10 0 363.87 453.16 123.00 o 25 10 0 6.31 -2.85 63.17 o 1 11 0 2141.89 2204.90 90.99 o 2 11 0 12.92 27.27 34.52 o 3 11 0 655.28 712.64 59.52 o 4 11 0 34.49 48.79 34.35 o 5 11 0 2255.27 2117.02 93.13 o 6 11 0 218.56 216.66 41.92 o 7 11 0 1351.25 1412.18 78.53 o 8 11 0 675.21 709.16 58.06 o 9 11 0 1838.60 1867.09 84.92 o 10 11 0 1191.23 1305.21 75.03 o 11 11 0 2454.65 2700.94 138.86 o 12 11 0 161.65 120.82 40.62 o 13 11 0 1342.99 1180.11 115.03 o 14 11 0 127.44 143.05 70.65 o 15 11 0 348.39 466.29 84.19 o 16 11 0 531.92 578.66 107.09 o 17 11 0 2101.23 2035.56 149.98 o 18 11 0 344.98 155.82 70.90 o 19 11 0 0.21 15.54 63.51 o 20 11 0 506.77 546.53 158.79 o 21 11 0 170.93 89.01 65.46 o 0 12 0 924.33 1039.17 102.20 o 1 12 0 0.44 46.93 36.27 o 2 12 0 19.92 -3.02 44.01 o 3 12 0 5.64 -14.05 32.14 o 4 12 0 871.25 1034.42 76.48 o 5 12 0 33.08 67.71 35.63 o 6 12 0 91.46 69.93 34.02 o 7 12 0 289.18 391.92 47.22 o 8 12 0 4325.75 4544.10 151.60 o 9 12 0 67.14 144.56 39.66 o 10 12 0 276.85 269.35 53.72 o 11 12 0 5.27 9.53 59.47 o 12 12 0 1246.04 1542.20 135.37 o 13 12 0 190.87 284.33 76.41 o 14 12 0 772.92 772.79 102.28 o 15 12 0 114.43 131.94 69.96 o 1 13 0 233.14 375.99 48.79 o 2 13 0 1166.75 1585.60 90.39 o 3 13 0 2243.00 2707.48 101.93 o 4 13 0 187.23 180.66 59.81 o -31 1 1 805.21 911.94 107.87 o -30 1 1 11.37 259.39 43.08 o -29 1 1 3692.87 3800.10 137.89 o -28 1 1 540.72 804.27 61.53 o -27 1 1 12.55 64.13 23.11 o -26 1 1 420.41 671.05 42.67 o -25 1 1 5586.12 5599.04 117.02 o -24 1 1 5.97 173.38 32.99 o -23 1 1 2790.45 2654.70 70.50 o -22 1 1 24.87 1267.10 57.31 o -21 1 1 5029.22 4962.53 101.35 o -20 1 1 879.69 1048.35 44.39 o -19 1 1 2398.24 2150.03 58.06 o -18 1 1 1464.69 2855.94 67.24 o -17 1 1 13194.45 12149.32 218.67 o -16 1 1 1436.16 1606.74 47.58 o -15 1 1 9801.83 9003.58 156.24 o -14 1 1 293.59 1922.25 48.44 o -13 1 1 8585.06 7633.19 126.14 o -12 1 1 5926.92 6013.37 102.36 o -11 1 1 2008.21 2588.78 53.88 o -10 1 1 7076.79 10816.17 164.41 o -9 1 1 28346.40 26505.37 374.45 o -8 1 1 7085.57 7266.08 112.70 o -7 1 1 49838.70 47492.73 654.98 o -6 1 1 15658.98 21739.13 305.23 o -5 1 1 16061.74 15810.08 223.76 o -4 1 1 475.38 1074.55 23.72 o -3 1 1 77321.80 74067.02 1009.07 o -1 1 1 19389.31 18628.76 259.08 o 0 1 1 4677.79 5677.69 392.00 o 1 1 1 101177.30 94714.97 1291.94 o 2 1 1 386.79 5288.61 157.95 o 3 1 1 6040.75 5593.22 84.52 o 4 1 1 3945.27 5566.79 136.53 o 5 1 1 54254.84 52594.09 722.68 o 6 1 1 10388.54 15274.75 219.43 o 7 1 1 4656.02 5045.24 82.59 o 8 1 1 33.48 3776.81 67.09 o 9 1 1 29407.88 27036.67 383.50 o 10 1 1 7848.74 7369.73 118.81 o 11 1 1 841.36 1705.23 42.75 o 12 1 1 761.78 1786.45 45.04 o 13 1 1 13613.90 11647.05 182.56 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