#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/83/2228370.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228370_Fobs loop_ _publ_author_name 'Kassim, Mohammad B.' 'McCleverty, Jon A.' _publ_section_title ; (4-tert-Butylpyridine)chlorido[hydrotris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolybdenum(I) dichloromethane monosolvate ; _journal_coeditor_code HB5750 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1696 _journal_page_last m1697 _journal_volume 66 _journal_year 2010 _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 109.376 _cell_angle_gamma 90.000 _cell_length_a 13.4525 _cell_length_b 16.3448 _cell_length_c 14.8183 _exptl_crystal_F_000 1396.00 _reflns_d_resolution_high 0.7691 _[local]_cod_data_source_file hb5750Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' opee3m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.81 _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 55228.71 56979.66 301.04 o 4 0 0 57873.92 59052.94 240.61 o 6 0 0 778.92 764.17 42.30 o 8 0 0 6052.38 6272.35 158.97 o 10 0 0 2174.97 2164.16 128.27 o 12 0 0 0.29 -38.08 67.59 o 14 0 0 352.84 296.52 99.47 o 16 0 0 2.95 0.24 103.04 o 1 1 0 1395.35 1468.63 70.32 o 2 1 0 1568.50 1291.05 98.40 o 3 1 0 14962.11 15260.39 171.73 o 4 1 0 526.90 553.39 33.81 o 5 1 0 335.35 339.81 24.48 o 6 1 0 6870.31 7265.60 72.37 o 7 1 0 1582.68 1576.52 47.43 o 8 1 0 8555.16 8368.40 144.95 o 9 1 0 137.99 100.49 42.83 o 10 1 0 1886.59 1970.71 89.01 o 11 1 0 683.14 769.68 75.54 o 12 1 0 3168.12 3121.63 113.98 o 13 1 0 114.86 134.27 55.25 o 14 1 0 2686.68 2381.10 114.43 o 15 1 0 164.71 63.81 65.61 o 16 1 0 960.49 991.41 96.88 o 0 2 0 43161.30 41459.73 300.58 o 1 2 0 572.54 766.58 19.78 o 2 2 0 38440.54 37301.66 341.70 o 3 2 0 3546.34 3540.71 58.32 o 4 2 0 27430.34 27605.63 188.00 o 5 2 0 198.60 157.40 22.83 o 6 2 0 8406.02 8170.52 117.19 o 7 2 0 4855.21 4323.81 67.03 o 8 2 0 12015.39 12030.39 104.93 o 9 2 0 2430.98 2527.03 89.72 o 10 2 0 1355.68 1431.37 82.67 o 11 2 0 2294.55 2487.18 101.38 o 12 2 0 57.65 94.17 52.59 o 13 2 0 144.04 122.17 58.88 o 14 2 0 218.16 102.89 57.69 o 15 2 0 454.29 461.48 81.19 o 16 2 0 3.23 -15.95 110.66 o 1 3 0 42864.03 40700.70 564.23 o 2 3 0 212.55 111.96 15.22 o 3 3 0 13564.56 14599.77 117.06 o 4 3 0 4831.60 4569.62 95.90 o 5 3 0 10510.33 10562.92 331.38 o 6 3 0 6254.91 6476.12 77.63 o 7 3 0 1278.71 1274.91 49.60 o 8 3 0 0.14 21.13 27.06 o 9 3 0 202.34 226.81 46.26 o 10 3 0 2171.94 2080.26 92.38 o 11 3 0 238.35 260.26 58.21 o 12 3 0 1950.16 1835.75 98.90 o 13 3 0 391.71 369.06 99.95 o 14 3 0 867.41 869.35 83.08 o 15 3 0 0.16 -36.56 63.15 o 16 3 0 105.04 65.05 75.28 o 0 4 0 180.60 148.64 19.87 o 1 4 0 2952.36 3221.19 53.93 o 2 4 0 940.79 951.90 63.79 o 3 4 0 16968.61 17118.47 316.90 o 4 4 0 20.96 87.92 17.60 o 5 4 0 474.29 519.50 46.81 o 6 4 0 260.52 312.97 38.65 o 7 4 0 3689.34 3816.87 69.48 o 8 4 0 124.28 148.32 31.78 o 9 4 0 6491.18 6653.33 159.19 o 10 4 0 985.61 944.32 82.23 o 11 4 0 3638.64 3650.83 125.53 o 12 4 0 0.05 -17.36 53.04 o 13 4 0 1788.07 1786.88 100.66 o 14 4 0 72.96 -36.60 72.23 o 15 4 0 1395.92 1385.76 109.13 o 16 4 0 43.21 -11.09 82.70 o 1 5 0 85.30 200.06 18.78 o 2 5 0 5473.64 5252.08 73.78 o 3 5 0 23210.80 22660.34 261.19 o 4 5 0 72.09 30.60 17.57 o 5 5 0 16528.46 16237.48 113.80 o 6 5 0 1057.69 969.60 50.57 o 7 5 0 3887.54 4013.40 201.57 o 8 5 0 416.82 400.44 38.69 o 9 5 0 2749.67 2886.56 75.76 o 10 5 0 156.70 199.19 52.66 o 11 5 0 360.34 333.37 62.53 o 12 5 0 24.03 24.99 82.22 o 13 5 0 276.00 208.60 66.85 o 14 5 0 100.06 19.23 60.36 o 15 5 0 4.61 -14.70 50.02 o 16 5 0 33.72 -59.39 77.32 o 0 6 0 361.93 600.71 34.94 o 1 6 0 76.45 58.66 17.37 o 2 6 0 15424.61 15251.49 85.62 o 3 6 0 3448.85 3399.27 50.03 o 4 6 0 1253.91 914.63 42.81 o 5 6 0 10591.34 10649.02 166.52 o 6 6 0 4352.66 3940.80 63.55 o 7 6 0 5129.67 5442.41 138.57 o 8 6 0 696.50 780.53 52.14 o 9 6 0 1619.38 1636.73 69.14 o 10 6 0 165.25 178.28 43.76 o 11 6 0 1131.56 1129.31 71.00 o 12 6 0 167.87 84.99 45.33 o 13 6 0 104.84 37.41 48.84 o 14 6 0 10.16 -47.80 64.39 o 15 6 0 826.83 728.31 71.57 o 1 7 0 11752.13 10715.36 121.63 o 2 7 0 763.38 873.16 55.23 o 3 7 0 8930.68 8989.30 74.30 o 4 7 0 2225.01 2118.65 45.83 o 5 7 0 232.33 115.06 22.81 o 6 7 0 5838.18 6496.41 194.04 o 7 7 0 590.65 612.68 48.44 o 8 7 0 4027.23 4165.03 83.02 o 9 7 0 190.31 148.88 34.20 o 10 7 0 4141.72 3940.55 94.42 o 11 7 0 2013.75 2171.34 100.30 o 12 7 0 2493.96 2352.03 89.77 o 13 7 0 34.94 12.95 46.13 o 14 7 0 827.71 726.26 67.40 o 15 7 0 75.75 39.69 65.60 o 0 8 0 12034.31 11061.02 121.01 o 1 8 0 21.76 49.31 21.31 o 2 8 0 6260.08 5672.17 64.22 o 3 8 0 413.14 359.84 26.66 o 4 8 0 5599.91 5747.99 67.32 o 5 8 0 146.88 172.31 25.00 o 6 8 0 2410.28 2837.86 57.50 o 7 8 0 1324.37 1308.05 70.03 o 8 8 0 4097.96 3964.87 84.32 o 9 8 0 5.09 -14.43 35.47 o 10 8 0 3531.87 3861.06 79.91 o 11 8 0 187.73 136.12 42.57 o 12 8 0 297.80 371.79 51.93 o 13 8 0 4.81 -42.09 45.45 o 14 8 0 6.70 -13.79 51.43 o 15 8 0 9.28 -41.78 61.23 o 1 9 0 4034.00 3792.52 59.22 o 2 9 0 1572.90 2030.65 48.49 o 3 9 0 435.64 426.51 29.19 o 4 9 0 2136.07 2292.84 52.14 o 5 9 0 0.83 20.38 23.66 o 6 9 0 5204.53 5129.54 72.37 o 7 9 0 6.97 17.17 31.08 o 8 9 0 5519.89 5223.47 144.63 o 9 9 0 887.34 989.35 91.23 o 10 9 0 4948.76 4742.35 88.38 o 11 9 0 0.23 -38.00 38.00 o 12 9 0 1956.34 1734.31 82.39 o 13 9 0 320.29 303.46 56.33 o 14 9 0 1047.65 1036.77 97.40 o 0 10 0 13328.34 13052.00 400.63 o 1 10 0 398.08 407.96 30.32 o 2 10 0 7637.24 7504.15 165.60 o 3 10 0 1318.53 1179.69 46.00 o 4 10 0 5807.29 5908.06 106.12 o 5 10 0 3666.29 3591.05 64.95 o 6 10 0 3487.85 3323.16 122.38 o 7 10 0 1181.09 1198.56 63.10 o 8 10 0 671.42 840.42 66.61 o 9 10 0 757.73 917.83 104.66 o 10 10 0 678.48 811.08 90.94 o 11 10 0 45.95 27.94 59.31 o 12 10 0 194.21 202.19 70.32 o 13 10 0 722.19 559.93 76.32 o 14 10 0 3.74 -23.52 68.05 o 1 11 0 10640.65 10866.13 98.21 o 2 11 0 1311.99 1163.09 49.53 o 3 11 0 6113.22 6230.10 79.67 o 4 11 0 643.43 592.06 39.28 o 5 11 0 1427.03 1413.62 52.73 o 6 11 0 87.05 109.75 34.83 o 7 11 0 1857.17 1848.61 70.22 o 8 11 0 421.17 454.91 46.84 o 9 11 0 1757.49 1774.84 75.33 o 10 11 0 1675.11 1731.51 78.96 o 11 11 0 879.32 871.35 128.65 o 12 11 0 2236.75 2375.29 118.88 o 13 11 0 333.97 340.87 76.85 o 14 11 0 1167.57 1444.55 170.15 o 0 12 0 54.63 133.80 40.93 o 1 12 0 74.76 123.65 28.74 o 2 12 0 2706.93 2776.99 63.53 o 3 12 0 17.48 -8.11 25.77 o 4 12 0 1841.01 1907.86 58.92 o 5 12 0 355.93 445.19 37.54 o 6 12 0 866.20 935.44 61.25 o 7 12 0 1066.66 1085.89 63.26 o 8 12 0 709.52 565.65 50.28 o 9 12 0 933.50 870.07 66.92 o 10 12 0 35.97 60.14 42.59 o 11 12 0 261.33 178.01 87.10 o 12 12 0 183.85 172.96 67.48 o 13 12 0 1130.98 1421.93 113.49 o 1 13 0 9278.93 8928.26 116.19 o 2 13 0 532.55 743.79 46.82 o 3 13 0 3496.59 3447.39 71.32 o 4 13 0 1270.22 1399.24 56.18 o 5 13 0 4952.74 5080.41 82.99 o 6 13 0 110.02 95.64 36.98 o 7 13 0 3584.49 3865.86 121.42 o 8 13 0 181.05 185.85 43.89 o 9 13 0 473.21 464.37 51.07 o 10 13 0 1.47 30.26 57.00 o 11 13 0 19.88 1.38 68.06 o 12 13 0 27.71 10.16 60.74 o 13 13 0 50.58 17.76 64.56 o 0 14 0 2.26 -40.93 58.78 o 1 14 0 390.34 396.06 44.73 o 2 14 0 896.34 1078.50 54.52 o 3 14 0 251.60 206.76 35.71 o 4 14 0 445.37 420.52 39.05 o 5 14 0 65.94 1.61 30.22 o 6 14 0 637.85 758.35 57.52 o 7 14 0 1082.30 938.09 68.16 o 8 14 0 13.44 -2.93 39.74 o 9 14 0 641.58 563.14 69.46 o 10 14 0 88.13 8.75 56.97 o 11 14 0 452.45 697.49 78.87 o 12 14 0 0.39 -34.42 58.22 o 1 15 0 1263.97 1346.85 69.25 o 2 15 0 109.52 249.79 41.73 o 3 15 0 795.54 901.25 54.25 o 4 15 0 10.23 0.84 32.38 o 5 15 0 608.49 534.56 51.90 o 6 15 0 85.01 105.19 43.29 o 7 15 0 275.12 188.14 44.81 o 8 15 0 53.27 120.65 79.96 o 9 15 0 497.30 509.75 105.66 o 10 15 0 356.23 337.21 104.71 o 11 15 0 1.37 2.14 86.39 o 0 16 0 4873.25 4770.95 191.33 o 1 16 0 0.03 2.58 49.28 o 2 16 0 5623.67 5296.97 108.15 o 3 16 0 11.08 -8.41 38.71 o 4 16 0 825.47 917.23 66.08 o 5 16 0 303.45 339.66 60.59 o 6 16 0 1926.81 2118.33 99.45 o 7 16 0 303.61 470.72 98.76 o 8 16 0 356.68 174.44 94.24 o 9 16 0 130.48 162.30 98.52 o 10 16 0 333.87 287.95 101.14 o 1 17 0 160.37 125.49 61.87 o 2 17 0 95.03 46.02 42.93 o 3 17 0 178.55 275.82 48.37 o 4 17 0 280.23 157.88 47.49 o 5 17 0 1.93 40.06 54.65 o 6 17 0 1.82 69.49 87.58 o 7 17 0 33.30 -65.21 89.72 o 8 17 0 559.69 720.83 121.84 o 9 17 0 90.53 -63.30 90.67 o 0 18 0 2203.47 2865.24 170.87 o 1 18 0 0.17 5.97 57.07 o 2 18 0 2399.71 2687.50 117.29 o 3 18 0 44.87 36.56 47.87 o 4 18 0 1546.79 1287.16 78.86 o 5 18 0 33.94 55.45 92.81 o 6 18 0 561.12 455.25 108.04 o 7 18 0 163.23 273.43 100.66 o 8 18 0 662.03 539.25 116.61 o 1 19 0 688.41 692.30 195.85 o 2 19 0 169.10 164.85 67.60 o 3 19 0 569.76 503.25 61.13 o 4 19 0 150.53 169.92 94.48 o 5 19 0 165.51 81.86 90.67 o 6 19 0 114.28 43.79 90.67 o 7 19 0 635.40 715.36 126.60 o 0 20 0 4.61 127.79 94.00 o 1 20 0 0.03 105.48 70.07 o 2 20 0 438.27 276.52 83.28 o 3 20 0 53.64 17.92 69.99 o 4 20 0 374.79 481.19 120.65 o 5 20 0 340.32 413.60 120.65 o 1 21 0 469.77 416.02 85.45 o 2 21 0 0.32 -14.13 71.55 o -15 0 1 1111.49 1104.45 138.50 o -13 0 1 1091.20 1109.21 127.79 o -11 0 1 2089.32 2248.16 139.69 o -9 0 1 4752.41 4088.67 148.26 o -7 0 1 24638.48 24260.75 267.72 o -5 0 1 596.65 781.51 77.10 o -3 0 1 42729.96 48682.08 1694.51 o -1 0 1 14230.98 13611.06 125.18 o 1 0 1 17963.69 18862.73 151.59 o 3 0 1 3264.99 3085.86 118.87 o 5 0 1 5885.35 5607.12 264.27 o 7 0 1 6164.52 5440.50 82.59 o 9 0 1 5802.93 5514.15 161.11 o 11 0 1 1776.79 1590.87 123.03 o 13 0 1 3057.51 2959.00 161.11 o 15 0 1 1956.36 1739.85 153.73 o -16 1 1 49.26 -40.40 65.12 o -15 1 1 22.40 -36.17 59.05 o -14 1 1 0.66 -55.01 55.33 o -13 1 1 84.64 49.84 54.18 o -12 1 1 9.34 -20.99 46.04 o -11 1 1 2334.11 2202.08 99.96 o -10 1 1 1.71 -17.20 39.44 o -9 1 1 4093.23 4163.03 105.33 o -8 1 1 36.47 88.12 25.49 o -7 1 1 1548.72 1424.54 45.28 o -6 1 1 2556.06 2842.16 71.52 o -5 1 1 151.40 194.61 22.40 o -4 1 1 418.22 553.21 33.67 o -3 1 1 323.26 312.61 24.54 o -2 1 1 699.55 549.82 41.92 o -1 1 1 69067.25 71302.20 333.47 o 0 1 1 478.65 357.73 13.05 o 1 1 1 62630.29 60325.95 638.96 o 2 1 1 6595.91 6856.85 184.53 o 3 1 1 35348.82 36301.13 321.45 o 4 1 1 3276.37 3238.71 42.28 o 5 1 1 30026.75 31214.49 247.75 o 6 1 1 18733.06 18251.80 88.83 o 7 1 1 11215.40 11955.64 154.66 o 8 1 1 5502.27 5079.89 71.07 o 9 1 1 7717.55 7766.86 131.67 o 10 1 1 1816.54 1729.69 136.00 o 11 1 1 823.09 707.18 67.46 o 12 1 1 160.76 84.68 52.92 o 13 1 1 127.87 157.67 57.23 o 14 1 1 0.89 12.04 55.95 o 15 1 1 0.48 -53.76 62.42 o 16 1 1 32.39 -0.91 67.97 o -16 2 1 25.39 -68.75 83.77 o -15 2 1 554.16 635.09 108.40 o -14 2 1 0.64 -24.18 55.87 o -13 2 1 2026.45 1986.59 102.25 o -12 2 1 1282.66 1123.10 85.94 o -11 2 1 662.77 699.12 84.72 o -10 2 1 739.59 752.20 68.00 o -9 2 1 7.60 18.04 39.88 o -8 2 1 1310.62 1205.05 63.23 o -7 2 1 1400.18 1719.10 50.65 o -6 2 1 6524.50 6809.79 129.65 o -5 2 1 10883.05 11283.85 210.35 o -4 2 1 361.86 356.62 28.93 o -3 2 1 10773.19 11734.09 243.09 o -2 2 1 6474.00 6844.05 193.12 o -1 2 1 1317.14 1608.07 27.80 o 0 2 1 690.40 649.55 17.74 o 1 2 1 171.60 163.37 13.09 o 2 2 1 29781.21 30585.88 362.62 o 3 2 1 19932.07 20290.86 149.21 o 4 2 1 8436.99 9236.00 97.17 o 5 2 1 5538.27 5614.67 65.12 o 6 2 1 6487.27 7243.53 88.41 o 7 2 1 7188.40 6705.09 77.17 o 8 2 1 622.05 586.12 43.56 o 9 2 1 2036.13 2328.40 89.93 o 10 2 1 74.20 50.92 44.95 o 11 2 1 3089.70 3131.15 104.47 o 12 2 1 198.78 136.08 55.48 o 13 2 1 2031.62 1843.01 102.04 o 14 2 1 601.66 652.76 75.89 o 15 2 1 617.06 535.86 82.95 o 16 2 1 83.91 23.14 68.09 o -16 3 1 465.76 320.98 82.46 o -15 3 1 48.45 -40.65 60.71 o -14 3 1 195.27 173.00 63.75 o -13 3 1 41.19 -23.05 52.08 o -12 3 1 944.58 1140.20 90.78 o -11 3 1 99.67 48.56 50.49 o -10 3 1 4737.09 4939.01 144.69 o -9 3 1 39.73 50.72 30.71 o -8 3 1 1688.32 1591.00 56.62 o -7 3 1 1763.23 1750.06 53.17 o -6 3 1 896.42 1268.51 47.08 o -5 3 1 9880.10 8243.40 95.32 o -4 3 1 429.77 586.73 49.69 o -3 3 1 11447.94 11828.63 184.48 o -2 3 1 1355.59 1242.00 31.86 o -1 3 1 5.91 5.88 10.31 o 0 3 1 27292.94 26966.80 185.24 o 1 3 1 112.85 50.59 11.60 o 2 3 1 25900.49 27201.37 284.92 o 3 3 1 25415.74 25074.22 169.72 o 4 3 1 7144.91 7388.24 89.27 o 5 3 1 2296.64 2089.64 46.08 o 6 3 1 2743.67 2413.68 63.52 o 7 3 1 7582.41 7419.25 117.76 o 8 3 1 8089.22 8166.20 227.89 o 9 3 1 466.65 442.00 65.68 o 10 3 1 7926.55 7853.83 200.14 o 11 3 1 29.57 33.47 44.57 o 12 3 1 4401.11 4334.56 128.28 o 13 3 1 68.66 35.88 58.23 o 14 3 1 2237.12 2077.62 107.61 o 15 3 1 12.11 -62.57 63.73 o 16 3 1 1005.03 1020.16 101.33 o -16 4 1 30.73 11.06 73.12 o -15 4 1 3.60 -53.10 67.08 o -14 4 1 1225.32 1168.61 95.08 o -13 4 1 501.94 445.27 69.10 o -12 4 1 735.19 689.73 75.84 o -11 4 1 595.28 458.78 61.61 o -10 4 1 94.15 99.18 50.35 o -9 4 1 1944.68 1995.02 88.78 o -8 4 1 5588.23 5763.62 85.11 o -7 4 1 115.24 69.46 28.36 o -6 4 1 10756.67 11272.40 193.03 o -5 4 1 28.56 50.31 28.96 o -4 4 1 43554.87 44573.71 279.73 o -3 4 1 1272.78 1574.87 34.84 o -2 4 1 3562.78 3730.40 77.15 o -1 4 1 7298.87 7841.60 53.81 o 0 4 1 1362.81 1261.45 30.44 o 1 4 1 388.80 628.72 25.54 o 2 4 1 17070.24 16711.45 101.32 o 3 4 1 1273.44 1118.04 33.03 o 4 4 1 25551.77 24432.83 307.15 o 5 4 1 3775.30 3614.79 92.02 o 6 4 1 11608.31 11315.40 212.16 o 7 4 1 0.53 33.77 26.08 o 8 4 1 2.14 5.79 27.37 o 9 4 1 1.73 -2.73 30.52 o 10 4 1 557.08 568.33 62.78 o 11 4 1 1352.58 1236.11 89.05 o 12 4 1 56.83 23.29 50.81 o 13 4 1 234.18 187.06 61.82 o 14 4 1 122.34 38.08 87.93 o 15 4 1 188.25 160.66 69.25 o -16 5 1 866.19 900.96 103.24 o -15 5 1 147.84 73.28 86.62 o -14 5 1 722.59 637.43 80.28 o -13 5 1 29.48 6.47 60.12 o -12 5 1 426.83 361.75 65.40 o -11 5 1 1279.57 1080.18 96.26 o -10 5 1 358.86 329.52 59.45 o -9 5 1 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