#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016624.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_2016624_Fobs loop_ _publ_author_name 'Loro\~no-Gonzalez, D. J.' _publ_section_title ; Polymeric [dihydrobis(pyrazol-1-yl)borato]potassium(I) and three dihydrobis(pyrazol-1-yl)borate--magnesium(I) compounds obtained by disproportionation of the Grignard reagent ; _journal_coeditor_code AV3139 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m228 _journal_page_last m232 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.319 _cell_angle_gamma 90.000 _cell_length_a 15.1189 _cell_length_b 13.8617 _cell_length_c 15.4528 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7365 _[local]_cod_data_source_file av3139IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' II in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 248.19 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 429.22 533.36 9.75 o 4 0 0 34675.58 43664.34 478.87 o 6 0 0 16709.42 24044.37 313.69 o 8 0 0 608.37 335.15 19.79 o 10 0 0 8989.52 10233.64 272.93 o 12 0 0 21.90 29.49 17.37 o 14 0 0 879.73 677.80 43.16 o 16 0 0 445.35 386.17 33.75 o 18 0 0 311.60 227.60 39.16 o 1 1 0 5876.89 8745.16 185.65 o 2 1 0 37285.93 34616.91 434.00 o 3 1 0 4523.62 4348.23 34.00 o 4 1 0 15884.01 20297.33 152.33 o 5 1 0 3922.85 5959.34 51.23 o 6 1 0 5826.59 9057.75 87.82 o 7 1 0 11588.28 14609.03 181.20 o 8 1 0 4769.81 3676.05 45.37 o 9 1 0 21.70 4.68 5.56 o 10 1 0 304.47 294.74 14.25 o 11 1 0 48.15 57.07 11.54 o 12 1 0 467.68 481.50 24.52 o 13 1 0 329.08 253.45 20.53 o 14 1 0 647.32 622.03 29.47 o 15 1 0 710.47 644.73 30.29 o 16 1 0 661.43 531.24 33.07 o 17 1 0 90.09 96.64 19.46 o 18 1 0 519.56 471.68 37.44 o 19 1 0 66.88 88.47 17.94 o 0 2 0 29936.65 34808.51 176.17 o 1 2 0 2646.41 1821.60 65.62 o 2 2 0 2892.00 2341.31 62.77 o 3 2 0 61597.57 77786.48 900.43 o 4 2 0 4895.17 6318.00 94.11 o 5 2 0 8916.89 10814.20 133.59 o 6 2 0 9714.68 11603.51 100.16 o 7 2 0 22.34 83.11 9.13 o 8 2 0 212.14 142.45 11.01 o 9 2 0 708.82 753.43 18.62 o 10 2 0 3175.09 2915.98 87.88 o 11 2 0 479.00 517.31 21.31 o 12 2 0 553.05 541.32 23.19 o 13 2 0 2351.48 2039.84 46.89 o 14 2 0 2624.36 2423.54 62.43 o 15 2 0 132.62 127.71 23.17 o 16 2 0 64.68 52.07 17.60 o 17 2 0 61.96 64.21 16.90 o 18 2 0 580.54 531.09 33.04 o 19 2 0 0.08 28.50 12.56 o 1 3 0 5348.20 8848.03 192.36 o 2 3 0 15.64 138.45 7.05 o 3 3 0 14227.36 19244.80 188.61 o 4 3 0 1768.42 560.72 12.55 o 5 3 0 4535.91 5035.52 49.94 o 6 3 0 573.04 741.29 15.67 o 7 3 0 9.56 133.13 9.82 o 8 3 0 83.92 88.59 8.45 o 9 3 0 1620.39 1329.12 26.94 o 10 3 0 1930.23 2204.31 59.99 o 11 3 0 2426.87 1813.78 59.35 o 12 3 0 50.61 71.50 11.98 o 13 3 0 51.38 51.90 18.26 o 14 3 0 172.79 152.90 23.88 o 15 3 0 102.36 51.20 18.67 o 16 3 0 2210.48 1882.42 75.36 o 17 3 0 9.88 24.11 12.94 o 18 3 0 10.96 29.31 12.90 o 19 3 0 157.90 177.65 18.95 o 0 4 0 16942.58 18562.76 229.90 o 1 4 0 18659.12 23560.44 617.74 o 2 4 0 861.51 1493.55 36.92 o 3 4 0 1089.60 1970.34 49.85 o 4 4 0 25.14 101.35 8.93 o 5 4 0 276.67 506.74 13.25 o 6 4 0 5485.68 6348.58 52.28 o 7 4 0 2321.34 2207.46 26.77 o 8 4 0 1367.18 1787.87 28.92 o 9 4 0 1194.98 1046.39 24.34 o 10 4 0 571.46 558.11 19.65 o 11 4 0 663.30 652.12 29.79 o 12 4 0 327.46 211.14 18.85 o 13 4 0 60.60 41.53 14.90 o 14 4 0 889.30 717.89 36.70 o 15 4 0 161.44 176.63 24.38 o 16 4 0 106.59 106.20 19.63 o 17 4 0 103.06 109.84 19.85 o 18 4 0 70.50 72.18 17.17 o 19 4 0 439.53 413.67 36.15 o 1 5 0 15.88 34.07 6.54 o 2 5 0 0.66 191.33 10.64 o 3 5 0 1377.94 1393.47 35.52 o 4 5 0 1650.57 1404.55 25.88 o 5 5 0 5328.36 6020.80 49.18 o 6 5 0 711.40 848.96 20.25 o 7 5 0 1034.06 977.75 18.83 o 8 5 0 3089.37 3940.18 76.65 o 9 5 0 6714.40 6803.76 128.20 o 10 5 0 28.19 39.89 12.49 o 11 5 0 871.64 933.11 42.87 o 12 5 0 527.55 485.80 25.11 o 13 5 0 3.99 7.10 11.32 o 14 5 0 224.19 178.65 21.01 o 15 5 0 226.92 237.94 24.79 o 16 5 0 164.07 196.18 21.07 o 17 5 0 10.42 36.31 12.18 o 18 5 0 45.73 42.41 19.48 o 19 5 0 27.38 21.95 22.68 o 0 6 0 45.49 107.51 14.55 o 1 6 0 2445.96 2288.09 32.74 o 2 6 0 4677.47 6682.14 103.46 o 3 6 0 86.17 36.83 8.32 o 4 6 0 264.21 236.30 11.83 o 5 6 0 4117.73 4628.66 55.68 o 6 6 0 51.58 25.90 8.35 o 7 6 0 1277.11 1580.24 32.88 o 8 6 0 42.23 12.55 9.88 o 9 6 0 2032.67 1964.14 64.70 o 10 6 0 3417.53 3283.41 82.82 o 11 6 0 114.99 54.29 14.03 o 12 6 0 697.38 569.71 26.86 o 13 6 0 531.91 497.72 26.06 o 14 6 0 1036.25 987.16 47.43 o 15 6 0 86.19 120.11 18.61 o 16 6 0 0.21 36.66 17.78 o 17 6 0 200.97 201.55 28.41 o 18 6 0 295.85 283.83 28.67 o 1 7 0 3099.57 3999.31 40.96 o 2 7 0 1287.25 1430.38 39.15 o 3 7 0 2650.39 3458.39 80.88 o 4 7 0 2864.12 2285.40 56.51 o 5 7 0 4299.28 5048.06 97.02 o 6 7 0 572.77 430.94 18.02 o 7 7 0 1610.79 2139.26 41.34 o 8 7 0 632.36 592.25 24.85 o 9 7 0 367.65 320.90 19.57 o 10 7 0 535.68 558.68 25.32 o 11 7 0 67.74 92.46 15.80 o 12 7 0 0.02 -4.96 10.91 o 13 7 0 23.13 42.53 13.22 o 14 7 0 0.45 19.92 15.16 o 15 7 0 542.17 525.25 35.43 o 16 7 0 280.76 318.80 32.30 o 17 7 0 266.58 310.78 30.80 o 18 7 0 297.90 385.92 66.94 o 0 8 0 7749.48 7387.29 105.45 o 1 8 0 45.60 130.76 11.14 o 2 8 0 1693.72 1493.80 43.66 o 3 8 0 60.61 132.27 10.11 o 4 8 0 10847.75 12914.52 219.62 o 5 8 0 3337.71 3801.66 93.51 o 6 8 0 5679.73 6360.83 116.76 o 7 8 0 351.59 272.69 18.84 o 8 8 0 496.84 608.55 25.92 o 9 8 0 1472.65 1514.80 40.01 o 10 8 0 156.89 213.63 22.68 o 11 8 0 30.72 -0.39 15.30 o 12 8 0 66.12 77.86 22.67 o 13 8 0 12.14 16.22 15.43 o 14 8 0 103.33 122.96 23.94 o 15 8 0 170.60 178.87 25.86 o 16 8 0 29.93 41.98 17.88 o 17 8 0 187.73 269.06 43.14 o 1 9 0 349.44 231.65 14.57 o 2 9 0 11664.29 12811.15 164.81 o 3 9 0 35.60 26.92 9.33 o 4 9 0 3710.70 4331.28 86.61 o 5 9 0 1015.17 1323.55 26.12 o 6 9 0 1770.05 2066.74 66.63 o 7 9 0 153.69 137.34 14.24 o 8 9 0 864.10 706.80 39.08 o 9 9 0 117.14 133.30 24.21 o 10 9 0 1068.67 1172.65 52.36 o 11 9 0 238.85 349.41 33.42 o 12 9 0 216.06 277.51 31.74 o 13 9 0 46.61 96.76 25.32 o 14 9 0 118.76 122.54 27.48 o 15 9 0 83.50 85.89 21.94 o 16 9 0 78.60 125.32 30.57 o 0 10 0 10412.24 11215.69 353.63 o 1 10 0 2302.36 2281.92 70.44 o 2 10 0 1403.27 1322.60 41.25 o 3 10 0 1230.88 1028.65 29.34 o 4 10 0 6351.42 6463.57 182.09 o 5 10 0 354.65 484.18 28.66 o 6 10 0 1713.40 1565.51 51.77 o 7 10 0 595.35 640.78 38.18 o 8 10 0 3.62 -0.47 15.90 o 9 10 0 2932.45 2935.69 78.46 o 10 10 0 198.49 234.46 29.78 o 11 10 0 49.28 70.78 22.02 o 12 10 0 383.88 374.31 35.13 o 13 10 0 121.98 142.11 28.04 o 14 10 0 145.11 171.62 29.56 o 15 10 0 30.85 54.11 19.32 o 16 10 0 32.92 96.10 27.86 o 1 11 0 205.38 169.33 15.59 o 2 11 0 1674.98 1275.06 33.81 o 3 11 0 1152.06 1010.21 28.12 o 4 11 0 2405.98 2158.67 76.44 o 5 11 0 4132.03 4079.62 231.12 o 6 11 0 4.99 9.48 14.93 o 7 11 0 102.26 141.09 24.48 o 8 11 0 262.10 234.82 27.92 o 9 11 0 188.86 230.69 28.94 o 10 11 0 173.00 179.74 29.60 o 11 11 0 0.28 11.48 16.04 o 12 11 0 600.53 658.70 44.68 o 13 11 0 5.90 0.81 17.04 o 14 11 0 33.03 50.72 20.62 o 15 11 0 26.27 57.16 19.86 o 16 11 0 1435.19 1585.74 148.15 o 0 12 0 2497.41 2080.11 89.12 o 1 12 0 45.49 26.64 10.68 o 2 12 0 1098.07 848.90 28.81 o 3 12 0 92.10 103.67 16.85 o 4 12 0 147.35 147.23 17.68 o 5 12 0 100.30 133.12 19.93 o 6 12 0 175.17 187.88 23.98 o 7 12 0 91.96 102.48 22.96 o 8 12 0 107.64 91.90 23.47 o 9 12 0 94.44 104.06 25.26 o 10 12 0 894.83 938.69 54.66 o 11 12 0 370.33 345.19 34.31 o 12 12 0 251.56 302.50 33.62 o 13 12 0 311.14 375.23 36.28 o 14 12 0 650.51 781.34 50.71 o 15 12 0 116.96 96.21 50.11 o 1 13 0 111.33 92.84 17.50 o 2 13 0 531.92 520.56 31.66 o 3 13 0 0.89 3.03 10.03 o 4 13 0 315.31 364.03 28.22 o 5 13 0 54.51 70.67 18.73 o 6 13 0 5.56 1.80 18.37 o 7 13 0 59.50 75.45 21.18 o 8 13 0 72.27 83.18 23.17 o 9 13 0 336.52 418.67 35.20 o 10 13 0 31.97 61.31 22.13 o 11 13 0 552.11 561.61 42.79 o 12 13 0 0.18 6.81 14.98 o 13 13 0 4.18 33.66 17.87 o 14 13 0 115.08 155.83 52.31 o 0 14 0 271.49 234.08 34.32 o 1 14 0 6.30 18.41 9.93 o 2 14 0 1.55 5.80 10.19 o 3 14 0 78.65 61.53 18.30 o 4 14 0 15.93 30.77 16.54 o 5 14 0 59.83 71.49 17.52 o 6 14 0 445.22 394.56 31.72 o 7 14 0 766.25 730.61 50.67 o 8 14 0 57.67 21.71 19.25 o 9 14 0 64.23 115.96 28.73 o 10 14 0 397.08 408.00 42.49 o 11 14 0 121.62 130.81 31.08 o 12 14 0 249.07 317.70 37.75 o 13 14 0 98.95 226.80 43.16 o 1 15 0 30.25 4.24 9.52 o 2 15 0 100.79 101.99 18.32 o 3 15 0 375.22 283.10 28.94 o 4 15 0 108.78 102.40 22.90 o 5 15 0 17.83 19.74 12.98 o 6 15 0 0.27 -1.38 13.09 o 7 15 0 191.75 186.72 25.14 o 8 15 0 303.64 339.56 31.49 o 9 15 0 633.64 663.67 59.90 o 10 15 0 61.73 96.33 25.30 o 11 15 0 44.46 89.20 30.19 o 0 16 0 335.52 251.56 33.91 o 1 16 0 267.80 261.65 27.35 o 2 16 0 130.99 159.26 24.23 o 3 16 0 0.02 10.24 12.51 o 4 16 0 276.92 240.71 26.51 o 5 16 0 939.54 781.71 49.32 o 6 16 0 141.70 129.98 27.01 o 7 16 0 578.35 482.13 66.65 o 8 16 0 211.55 208.48 34.22 o 9 16 0 22.81 53.04 17.60 o 10 16 0 93.26 108.64 38.41 o 1 17 0 18.57 27.95 12.09 o 2 17 0 699.11 607.75 47.11 o 3 17 0 128.55 161.77 22.78 o 4 17 0 4.76 8.79 11.56 o 5 17 0 5.42 14.86 9.75 o 6 17 0 284.96 246.88 27.84 o 7 17 0 97.56 128.35 34.57 o 0 18 0 2029.56 1410.15 130.96 o 1 18 0 70.69 94.74 39.87 o 2 18 0 229.51 211.31 24.35 o 3 18 0 324.31 263.69 28.87 o 4 18 0 213.47 195.76 22.27 o 5 18 0 1.72 63.28 35.12 o -19 0 1 237.92 228.31 37.18 o -17 0 1 303.64 335.47 30.02 o -15 0 1 2402.33 2191.37 79.29 o -13 0 1 56.38 88.38 23.03 o -11 0 1 203.50 280.12 27.09 o -9 0 1 3055.29 3513.65 62.24 o -7 0 1 57.77 15.02 10.25 o -5 0 1 643.65 947.41 21.34 o -3 0 1 38.78 293.33 11.73 o -1 0 1 17.47 51.51 2.92 o 1 0 1 36610.36 37312.49 313.82 o 3 0 1 238.66 107.89 8.89 o 5 0 1 306.15 1480.64 26.24 o 7 0 1 3039.95 4102.18 62.76 o 9 0 1 53.08 145.89 17.59 o 11 0 1 383.10 395.04 24.96 o 13 0 1 21.50 21.51 18.39 o 15 0 1 1982.77 1921.61 71.04 o 17 0 1 119.09 148.69 37.60 o 19 0 1 1045.70 1054.97 76.73 o -19 1 1 23.17 57.27 15.56 o -18 1 1 31.95 28.00 11.32 o -17 1 1 19.27 34.52 13.53 o -16 1 1 893.14 737.91 38.23 o -15 1 1 0.92 -2.29 11.72 o -14 1 1 872.90 828.52 33.10 o -13 1 1 1020.41 876.30 32.54 o -12 1 1 68.14 20.14 12.12 o -11 1 1 85.43 56.47 10.55 o -10 1 1 53.21 100.35 12.56 o -9 1 1 44.87 99.05 9.61 o -8 1 1 6.07 64.86 8.96 o -7 1 1 3.61 -0.66 6.29 o -6 1 1 3149.99 2569.94 26.06 o -5 1 1 88.40 215.60 8.41 o -4 1 1 44.36 11.94 3.65 o -3 1 1 2191.89 2387.22 30.68 o -2 1 1 981.85 670.91 18.61 o -1 1 1 26531.75 24953.56 159.44 o 0 1 1 2008.67 1938.61 74.67 o 1 1 1 3370.79 4047.06 87.52 o 2 1 1 965.06 535.41 12.86 o 3 1 1 36.50 146.12 6.80 o 4 1 1 7381.30 7644.17 84.43 o 5 1 1 446.53 374.72 11.27 o 6 1 1 1615.99 2058.90 27.97 o 7 1 1 1857.68 2332.67 41.12 o 8 1 1 1.51 55.77 8.91 o 9 1 1 1138.80 1041.21 22.54 o 10 1 1 40.82 101.17 12.00 o 11 1 1 234.23 178.62 15.08 o 12 1 1 1.91 -3.77 10.85 o 13 1 1 1585.02 1291.03 38.86 o 14 1 1 26.78 13.42 12.12 o 15 1 1 320.60 324.59 27.16 o 16 1 1 636.89 600.59 34.24 o 17 1 1 535.49 495.53 30.99 o 18 1 1 80.30 94.98 20.51 o 19 1 1 77.84 106.10 18.74 o -19 2 1 2.00 22.93 10.09 o -18 2 1 766.38 647.71 37.12 o -17 2 1 296.60 279.94 24.91 o -16 2 1 1443.20 1284.13 49.97 o -15 2 1 75.84 78.46 20.09 o -14 2 1 31.48 33.11 13.06 o -13 2 1 323.69 241.25 20.21 o -12 2 1 103.81 100.95 13.31 o -11 2 1 232.54 201.42 15.54 o -10 2 1 835.01 726.65 23.07 o -9 2 1 398.28 298.52 15.73 o -8 2 1 449.66 479.48 14.31 o -7 2 1 0.49 26.47 8.52 o -6 2 1 1131.72 1301.71 21.41 o -5 2 1 1826.58 1694.77 21.56 o -4 2 1 5339.58 5642.87 75.92 o -3 2 1 1882.21 2290.01 45.49 o -2 2 1 1367.82 822.35 15.02 o -1 2 1 700.21 1009.59 15.55 o 0 2 1 6618.34 7409.53 293.51 o 1 2 1 10453.64 13392.57 559.82 o 2 2 1 1179.02 1755.86 72.17 o 3 2 1 9653.08 11098.73 184.05 o 4 2 1 2486.68 2498.23 48.15 o 5 2 1 2899.30 4420.87 53.41 o 6 2 1 12891.89 16746.13 146.70 o 7 2 1 1077.96 932.06 19.60 o 8 2 1 7129.04 8481.67 86.21 o 9 2 1 15.65 42.22 7.91 o 10 2 1 409.21 320.05 16.34 o 11 2 1 888.15 986.40 26.68 o 12 2 1 1533.73 1256.44 33.14 o 13 2 1 18.28 20.30 10.63 o 14 2 1 112.52 140.04 23.29 o 15 2 1 1625.05 1529.16 53.21 o 16 2 1 11.24 48.90 15.35 o 17 2 1 216.70 249.73 25.10 o 18 2 1 84.63 115.06 17.84 o 19 2 1 107.92 145.26 20.52 o -20 3 1 55.27 46.09 16.46 o -19 3 1 1.66 26.56 9.76 o -18 3 1 805.37 773.65 40.50 o -17 3 1 445.60 448.39 31.44 o -16 3 1 184.12 196.83 25.50 o -15 3 1 1744.62 1529.80 71.69 o -14 3 1 18.08 27.91 16.23 o -13 3 1 180.58 143.61 22.40 o -12 3 1 261.67 185.86 16.02 o -11 3 1 116.17 118.69 13.89 o -10 3 1 167.47 130.61 13.57 o -9 3 1 591.75 496.92 17.68 o -8 3 1 603.64 624.29 18.42 o -7 3 1 2205.67 2146.30 32.13 o -6 3 1 1862.85 2065.96 26.91 o -5 3 1 803.19 1073.03 18.25 o -4 3 1 1433.39 1770.79 32.99 o -3 3 1 8336.69 10407.50 109.52 o -2 3 1 3750.19 3880.67 62.70 o 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