#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:13:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180833 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/64/2016464.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_2016464_Fobs loop_ _publ_author_name 'Bucher, Jolanta' 'Blacque, Olivier' 'Schmalle, Helmut W.' 'Berke, Heinz' _publ_section_title ; Bis(glycinato-\k^2^N,O)dinitrosylmolybdenum(0) and bis(2-aminoethanethiolato-\k^2^N,S)dinitrosylmolybdenum(0) acetonitrile monosolvate ; _journal_coeditor_code SQ3117 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m87 _journal_page_last m90 _journal_volume 64 _journal_year 2008 _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 102.487 _cell_angle_gamma 90.000 _cell_length_a 8.8660 _cell_length_b 8.5980 _cell_length_c 18.0218 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7041 _cod_data_source_file sq3117IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' JOLA234 Stoe IPDS meas. P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.42 _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 51.10 41.16 7.73 o 3 0 0 587.97 513.82 13.75 o 4 0 0 46.21 68.24 8.61 o 5 0 0 8326.14 8124.18 36.00 o 6 0 0 7701.34 8117.94 34.15 o 7 0 0 1219.60 1217.53 16.07 o 8 0 0 1486.75 1510.67 16.51 o 9 0 0 1614.07 1386.69 16.20 o 10 0 0 307.14 322.63 10.10 o 11 0 0 6.58 6.76 11.50 o 12 0 0 26.60 25.82 14.86 o 2 1 0 5072.96 4492.59 62.49 o 3 1 0 1215.07 1043.52 12.47 o 4 1 0 282.28 233.97 31.49 o 5 1 0 1264.73 1276.41 81.71 o 6 1 0 9210.23 9232.85 324.80 o 7 1 0 13168.18 13853.00 149.80 o 8 1 0 3960.21 2727.99 1546.66 o 9 1 0 3.23 3.42 6.66 o 10 1 0 344.36 373.61 8.42 o 11 1 0 981.50 865.84 174.70 o 12 1 0 1477.81 1261.63 532.21 o 0 2 0 1349.15 1165.36 46.53 o 3 2 0 3670.69 3783.12 82.00 o 4 2 0 8807.83 8680.32 44.08 o 5 2 0 7034.52 7116.96 93.49 o 6 2 0 757.08 756.58 9.72 o 7 2 0 3.41 7.22 6.47 o 8 2 0 536.69 626.71 8.62 o 9 2 0 1740.15 1857.25 47.92 o 10 2 0 2540.47 2746.39 22.25 o 11 2 0 595.18 471.36 162.93 o 12 2 0 208.10 191.94 71.38 o 1 3 0 814.26 729.02 9.05 o 4 3 0 2102.61 1579.00 596.45 o 5 3 0 2299.52 2196.05 28.34 o 6 3 0 3427.44 3450.69 14.91 o 7 3 0 947.26 980.65 9.02 o 8 3 0 2464.96 2531.08 60.75 o 9 3 0 1907.78 1967.44 119.27 o 10 3 0 421.41 439.77 9.73 o 11 3 0 2091.03 1832.33 882.08 o 0 4 0 4578.01 4355.25 106.85 o 1 4 0 4190.25 4126.99 102.44 o 2 4 0 652.69 686.77 8.38 o 3 4 0 222.27 147.67 6.20 o 4 4 0 11102.40 11841.03 111.67 o 5 4 0 4742.86 4909.70 216.14 o 6 4 0 1712.27 1701.10 54.63 o 7 4 0 109.47 131.66 7.60 o 8 4 0 908.11 1030.27 59.05 o 9 4 0 2533.08 2486.51 24.74 o 10 4 0 1776.66 1594.67 484.71 o 11 4 0 400.53 416.24 22.88 o 1 5 0 7408.44 7479.69 77.48 o 2 5 0 12188.70 12559.97 292.73 o 3 5 0 4538.07 5183.04 559.19 o 4 5 0 2080.15 2205.28 13.24 o 5 5 0 398.61 349.33 83.46 o 6 5 0 511.39 490.86 20.39 o 7 5 0 4050.56 4223.04 17.36 o 8 5 0 989.40 1049.39 13.67 o 9 5 0 43.29 54.97 7.45 o 10 5 0 66.06 48.03 10.74 o 11 5 0 417.84 478.27 11.77 o 0 6 0 2156.90 2115.26 68.80 o 1 6 0 510.02 586.59 7.95 o 2 6 0 1652.65 1632.61 33.68 o 3 6 0 2667.64 2764.01 13.26 o 4 6 0 1945.15 2076.50 21.29 o 5 6 0 3506.73 3149.50 534.89 o 6 6 0 1895.60 1762.83 204.75 o 7 6 0 18.21 30.00 8.03 o 8 6 0 2000.43 2148.66 14.45 o 9 6 0 3164.19 3462.12 158.47 o 10 6 0 1000.62 1102.53 56.17 o 1 7 0 2723.54 2747.24 58.20 o 2 7 0 5673.04 6042.14 32.20 o 3 7 0 6360.59 6622.52 123.86 o 4 7 0 2507.26 2113.40 502.89 o 5 7 0 172.82 166.95 7.02 o 6 7 0 355.33 350.63 17.22 o 7 7 0 289.08 286.19 9.44 o 8 7 0 381.31 427.56 16.07 o 9 7 0 163.40 155.37 106.00 o 10 7 0 108.36 103.83 14.23 o 0 8 0 354.16 411.28 7.98 o 1 8 0 142.50 135.83 43.59 o 2 8 0 135.83 139.79 9.74 o 3 8 0 895.42 938.85 12.60 o 4 8 0 3464.36 3496.86 88.61 o 5 8 0 2530.96 2665.82 27.28 o 6 8 0 266.29 226.53 36.12 o 7 8 0 0.19 5.03 8.65 o 8 8 0 451.00 497.34 9.37 o 9 8 0 692.51 606.79 312.78 o 1 9 0 673.95 681.05 13.08 o 2 9 0 1416.10 1461.34 39.87 o 3 9 0 1017.09 1064.17 10.35 o 4 9 0 202.99 198.17 7.77 o 5 9 0 97.98 96.37 10.95 o 6 9 0 292.83 239.01 44.47 o 7 9 0 765.67 331.63 20.29 o 8 9 0 476.03 495.01 11.88 o 0 10 0 1794.51 1806.83 51.72 o 1 10 0 905.71 921.97 16.42 o 2 10 0 58.14 54.38 7.50 o 3 10 0 306.17 338.10 9.04 o 4 10 0 386.14 408.81 11.55 o 5 10 0 917.48 975.83 21.33 o 6 10 0 848.20 656.23 301.45 o 1 11 0 96.29 106.02 8.04 o 2 11 0 350.17 382.01 9.90 o 3 11 0 201.97 194.56 9.39 o 4 11 0 45.47 37.78 8.95 o 5 11 0 15.41 -5.88 9.90 o 0 12 0 684.51 667.86 26.33 o 1 12 0 509.31 522.34 21.22 o 2 12 0 42.92 33.02 7.90 o -12 1 1 9.54 5.23 10.54 o -11 1 1 23.27 90.11 37.77 o -10 1 1 141.22 119.83 15.57 o -9 1 1 106.55 99.10 19.17 o -8 1 1 237.71 204.93 83.72 o -7 1 1 9.87 162.91 91.61 o -6 1 1 1287.60 1165.18 10.76 o -5 1 1 40.31 36.37 9.88 o -4 1 1 50.70 53.06 6.42 o -3 1 1 2663.22 2581.39 17.53 o -2 1 1 15.75 18.51 5.67 o -1 1 1 33.05 36.60 6.54 o 1 1 1 603.51 492.05 9.98 o 3 1 1 401.37 405.31 13.15 o 4 1 1 808.67 1234.34 519.33 o 5 1 1 81.18 87.08 40.83 o 6 1 1 1501.05 1550.03 12.74 o 7 1 1 152.49 155.93 6.57 o 8 1 1 997.04 1035.36 10.36 o 9 1 1 11.83 10.85 6.99 o 10 1 1 115.30 103.93 24.06 o 11 1 1 0.76 9.17 9.59 o 12 1 1 46.59 31.88 19.20 o -12 2 1 90.87 19.99 27.43 o -11 2 1 174.82 190.25 8.98 o -10 2 1 77.99 84.44 7.29 o -9 2 1 676.41 654.74 72.98 o -8 2 1 169.85 167.95 6.34 o -7 2 1 265.86 221.83 62.35 o -6 2 1 188.59 212.12 6.83 o -5 2 1 1107.69 1161.79 10.90 o -4 2 1 43.38 24.77 7.01 o -3 2 1 2.57 10.09 6.94 o -2 2 1 1834.18 1913.39 32.03 o -1 2 1 505.90 694.83 203.08 o 0 2 1 150.46 95.71 6.14 o 1 2 1 209.66 180.47 35.48 o 3 2 1 1165.15 1234.14 14.49 o 4 2 1 1480.29 1430.23 11.76 o 5 2 1 687.68 639.81 10.49 o 6 2 1 17.43 15.72 6.08 o 7 2 1 1078.19 1074.69 10.79 o 8 2 1 35.77 32.82 6.04 o 9 2 1 15.59 21.98 7.98 o 10 2 1 266.48 248.75 38.40 o 11 2 1 296.49 164.22 13.36 o -11 3 1 32.37 27.05 10.25 o -10 3 1 128.35 166.57 8.72 o -9 3 1 126.41 129.33 23.70 o -8 3 1 46.66 75.95 38.13 o -7 3 1 12.64 15.46 6.57 o -6 3 1 8.48 10.20 5.19 o -5 3 1 3919.87 4048.47 94.74 o -4 3 1 12329.22 13022.76 163.19 o -3 3 1 3377.60 3285.80 27.39 o -2 3 1 5317.03 5589.21 30.88 o -1 3 1 3196.69 3178.69 60.31 o 0 3 1 1788.84 1788.31 21.70 o 1 3 1 151.04 179.31 6.18 o 2 3 1 182.46 173.06 8.15 o 3 3 1 109.09 114.30 7.10 o 4 3 1 509.63 496.37 8.69 o 5 3 1 13.26 16.46 6.32 o 6 3 1 175.58 166.56 7.25 o 7 3 1 309.24 303.71 44.01 o 8 3 1 22.37 21.84 6.50 o 9 3 1 545.14 324.32 158.16 o 10 3 1 425.55 451.50 10.41 o 11 3 1 2.09 1.53 8.24 o -11 4 1 892.55 920.69 486.87 o -10 4 1 689.34 726.22 20.66 o -9 4 1 38.39 22.68 8.16 o -8 4 1 0.33 4.75 6.74 o -7 4 1 952.76 962.57 25.81 o -6 4 1 20.88 84.83 29.89 o -5 4 1 1015.15 1048.43 10.31 o -4 4 1 26.18 47.61 15.46 o -3 4 1 848.78 1176.88 338.80 o -2 4 1 319.88 314.29 6.70 o -1 4 1 297.84 472.49 110.47 o 0 4 1 350.60 410.43 9.73 o 1 4 1 950.90 1033.30 16.03 o 2 4 1 4726.87 4923.81 102.53 o 3 4 1 7953.37 8612.06 23.00 o 4 4 1 3572.53 3782.31 18.30 o 5 4 1 21.36 23.95 5.78 o 6 4 1 0.58 -4.91 5.80 o 7 4 1 36.77 36.12 8.58 o 8 4 1 988.84 1090.82 10.45 o 9 4 1 1659.67 1774.57 125.67 o 10 4 1 74.36 85.33 21.66 o 11 4 1 5.65 1.87 10.95 o -11 5 1 51.42 40.48 8.94 o -10 5 1 19.06 12.60 8.41 o -9 5 1 87.77 96.25 8.13 o -8 5 1 415.30 484.20 22.29 o -7 5 1 12.96 12.50 7.25 o -6 5 1 951.21 992.00 41.65 o -5 5 1 1212.21 1197.20 22.20 o -4 5 1 1822.64 1773.61 32.32 o -3 5 1 4886.37 3575.26 1658.70 o -2 5 1 848.75 869.41 11.41 o -1 5 1 16.88 24.02 5.46 o 0 5 1 84.42 74.70 5.57 o 1 5 1 810.36 776.25 10.49 o 2 5 1 1620.35 1466.29 94.18 o 3 5 1 27.57 25.64 6.98 o 4 5 1 781.23 810.98 12.82 o 5 5 1 119.03 119.45 24.55 o 6 5 1 263.60 279.74 12.58 o 7 5 1 498.11 392.79 172.99 o 8 5 1 58.66 57.71 6.91 o 9 5 1 68.48 65.08 41.06 o 10 5 1 284.07 293.73 19.31 o 11 5 1 247.18 241.36 9.61 o -10 6 1 586.03 539.22 176.96 o -9 6 1 188.47 168.59 73.97 o -8 6 1 27.44 34.82 7.71 o -7 6 1 2262.44 2489.03 15.83 o -6 6 1 618.88 671.34 18.65 o -5 6 1 314.40 309.95 34.01 o -4 6 1 248.32 279.82 6.08 o -3 6 1 135.76 155.80 5.21 o -2 6 1 895.83 981.77 19.53 o -1 6 1 3742.12 3759.25 80.41 o 0 6 1 649.88 646.99 9.33 o 1 6 1 964.91 950.39 25.83 o 2 6 1 96.03 84.51 5.67 o 3 6 1 385.98 358.27 6.81 o 4 6 1 547.20 545.41 8.14 o 5 6 1 1063.59 1128.09 29.52 o 6 6 1 182.80 178.72 7.85 o 7 6 1 803.09 854.64 8.45 o 8 6 1 569.22 613.69 16.59 o 9 6 1 1.30 7.11 6.25 o 10 6 1 20.90 8.90 9.05 o -10 7 1 1.81 -3.00 8.30 o -9 7 1 613.27 717.59 22.69 o -8 7 1 582.81 584.71 41.06 o -7 7 1 22.39 21.76 6.53 o -6 7 1 2.93 5.10 7.35 o -5 7 1 475.02 495.94 16.84 o -4 7 1 736.37 843.67 31.63 o -3 7 1 765.77 767.24 8.67 o -2 7 1 609.20 630.18 8.96 o -1 7 1 164.00 168.06 5.17 o 0 7 1 3585.18 3696.32 74.96 o 1 7 1 1340.56 1398.90 43.34 o 2 7 1 57.65 53.86 8.50 o 3 7 1 79.58 78.94 9.17 o 4 7 1 46.92 399.39 202.01 o 5 7 1 2788.57 2551.84 365.67 o 6 7 1 2116.01 2080.31 152.49 o 7 7 1 270.76 305.74 7.39 o 8 7 1 6.26 10.53 8.80 o 9 7 1 139.38 155.55 11.48 o -9 8 1 28.90 21.22 9.09 o -8 8 1 75.63 65.84 14.04 o -7 8 1 482.73 452.80 62.34 o -6 8 1 1526.28 1529.12 23.12 o -5 8 1 1101.99 1199.14 17.47 o -4 8 1 13.42 6.22 6.49 o -3 8 1 791.92 835.25 21.01 o -2 8 1 2815.89 2897.37 49.91 o -1 8 1 523.10 547.66 12.96 o 0 8 1 1118.47 1120.87 54.46 o 1 8 1 662.89 687.57 16.91 o 2 8 1 294.21 263.66 38.43 o 3 8 1 1566.35 1617.07 11.69 o 4 8 1 534.27 558.15 18.11 o 5 8 1 46.63 27.94 10.32 o 6 8 1 58.93 44.56 22.41 o 7 8 1 252.21 202.27 132.87 o 8 8 1 311.07 270.01 171.94 o 9 8 1 303.36 303.74 23.92 o -8 9 1 346.85 346.35 17.15 o -7 9 1 659.92 474.67 184.96 o -6 9 1 143.96 142.55 10.54 o -5 9 1 58.23 61.50 7.80 o -4 9 1 999.55 830.33 255.64 o -3 9 1 406.87 407.80 7.87 o -2 9 1 148.94 164.00 8.89 o -1 9 1 300.62 233.54 86.89 o 0 9 1 255.11 255.85 7.30 o 1 9 1 1972.63 2030.41 115.92 o 2 9 1 2150.29 2328.02 51.61 o 3 9 1 42.42 43.26 6.44 o 4 9 1 1799.19 1823.72 45.51 o 5 9 1 1476.73 1552.92 13.21 o 6 9 1 832.78 681.26 195.25 o 7 9 1 493.15 524.81 34.11 o 8 9 1 90.89 81.37 8.08 o -7 10 1 585.32 475.37 191.27 o -6 10 1 1514.50 697.72 176.45 o -5 10 1 1257.36 1122.28 174.67 o -4 10 1 23.72 19.97 8.67 o -3 10 1 1003.71 1050.97 34.43 o -2 10 1 1099.61 1104.71 40.23 o -1 10 1 2957.86 2947.23 50.09 o 0 10 1 1286.24 1040.58 514.57 o 1 10 1 70.62 65.19 6.20 o 2 10 1 25.77 31.32 7.11 o 3 10 1 173.32 162.17 7.69 o 4 10 1 554.83 586.02 10.52 o 5 10 1 67.81 52.21 9.64 o 6 10 1 6.04 6.41 10.90 o -5 11 1 133.61 113.17 26.13 o -4 11 1 31.18 52.94 15.90 o -3 11 1 117.94 150.90 16.82 o -2 11 1 221.08 236.02 9.69 o -1 11 1 149.60 173.02 9.51 o 0 11 1 1825.27 1518.40 458.03 o 1 11 1 1798.15 1838.61 78.54 o 2 11 1 204.95 197.37 9.49 o 3 11 1 0.11 4.43 8.48 o 4 11 1 264.95 215.91 44.66 o 5 11 1 832.02 607.62 280.24 o -2 12 1 1227.09 1200.80 16.03 o -1 12 1 1575.60 1612.33 38.37 o 0 12 1 355.42 349.31 12.21 o 1 12 1 1.83 2.02 11.07 o 2 12 1 475.05 422.48 13.50 o -12 0 2 192.26 204.44 15.70 o -11 0 2 507.00 585.89 13.31 o -10 0 2 74.39 63.17 9.73 o -9 0 2 2427.49 2530.96 18.92 o -8 0 2 10588.18 8592.89 18.30 o -7 0 2 11869.87 9171.52 24.71 o -6 0 2 2137.30 2154.81 18.09 o -5 0 2 1.80 24.07 7.46 o -4 0 2 2827.04 2832.24 22.88 o -3 0 2 266.94 154.34 8.06 o 2 0 2 864.21 608.09 16.76 o 4 0 2 1079.59 992.61 16.34 o 5 0 2 4316.39 4511.58 29.04 o 6 0 2 11419.74 11865.77 42.68 o 7 0 2 5215.80 5353.93 28.69 o 8 0 2 32.27 49.09 8.97 o 9 0 2 1401.07 1341.64 16.32 o 10 0 2 634.01 655.53 16.05 o 11 0 2 2092.46 1332.49 20.61 o 12 0 2 2440.59 2243.05 15.48 o -12 1 2 5.16 3.97 9.74 o -11 1 2 511.25 533.84 35.73 o -10 1 2 1893.42 1482.31 679.87 o -9 1 2 2349.53 1747.74 289.07 o -8 1 2 1190.23 894.08 386.89 o -7 1 2 548.54 557.11 280.01 o -6 1 2 3723.42 3690.72 35.56 o -5 1 2 3942.40 3750.46 32.58 o -4 1 2 2084.16 1957.79 49.99 o -3 1 2 1174.97 1105.06 14.47 o 1 1 2 3921.82 3326.17 50.84 o 2 1 2 858.19 768.28 14.69 o 3 1 2 7857.05 8504.12 242.60 o 4 1 2 4889.37 4704.62 32.75 o 5 1 2 10125.61 10247.13 112.95 o 6 1 2 4458.09 4380.33 50.95 o 7 1 2 18.88 18.23 6.19 o 8 1 2 2248.50 2392.93 30.79 o 9 1 2 1694.48 1408.21 593.72 o 10 1 2 1038.58 879.64 221.68 o 11 1 2 119.01 104.26 15.64 o -12 2 2 1776.89 1602.32 608.31 o -11 2 2 242.08 227.52 32.49 o -10 2 2 273.84 240.15 54.98 o -9 2 2 1917.91 1993.56 103.07 o -8 2 2 3237.12 3305.62 17.69 o -7 2 2 6079.94 6153.49 83.37 o -6 2 2 3498.49 2946.09 550.06 o -5 2 2 100.36 112.19 5.75 o -4 2 2 7478.18 7619.34 142.35 o -2 2 2 7274.99 6910.78 168.83 o -1 2 2 653.50 873.59 237.79 o 0 2 2 458.02 492.51 9.70 o 1 2 2 8801.65 8570.63 38.99 o 3 2 2 6991.20 6987.70 111.18 o 4 2 2 174.90 161.33 13.42 o 5 2 2 119.26 100.81 12.39 o 6 2 2 3113.23 3140.54 38.71 o 7 2 2 2624.97 2794.77 16.54 o 8 2 2 1311.92 1365.06 12.35 o 9 2 2 12.32 13.90 7.22 o 10 2 2 2262.93 2488.24 35.22 o 11 2 2 1852.04 1783.80 942.35 o -12 3 2 33.06 13.06 9.15 o -11 3 2 1432.76 956.59 471.67 o -10 3 2 2228.68 2419.88 27.04 o -9 3 2 1190.91 1222.04 111.28 o -8 3 2 186.76 185.95 59.73 o -7 3 2 137.76 107.35 10.03 o -6 3 2 1975.48 1991.47 58.24 o -5 3 2 15923.12 16878.96 450.03 o -4 3 2 5324.35 4938.18 71.19 o -3 3 2 2792.27 2922.68 51.17 o -2 3 2 3197.02 3047.05 37.97 o -1 3 2 5117.17 4858.86 33.97 o 0 3 2 6394.39 5967.18 131.93 o 1 3 2 9338.92 9503.72 225.07 o 2 3 2 22.99 30.03 5.48 o 3 3 2 5149.18 4910.38 46.62 o 4 3 2 18113.13 19424.09 45.30 o 5 3 2 3292.86 3391.76 97.03 o 6 3 2 2.27 78.40 34.91 o 7 3 2 12.69 18.57 5.35 o 8 3 2 1092.58 1161.74 26.59 o 9 3 2 4510.23 3718.55 523.38 o 10 3 2 1492.38 1593.61 105.88 o 11 3 2 1.62 3.90 8.35 o -11 4 2 1295.75 1263.60 644.57 o -10 4 2 39.61 38.91 10.68 o -9 4 2 607.13 577.07 27.07 o -8 4 2 3003.54 3158.31 109.25 o -7 4 2 1716.71 1429.62 512.21 o -6 4 2 1588.36 1380.90 311.58 o -5 4 2 154.44 152.93 5.77 o -4 4 2 2450.91 2464.13 25.99 o -3 4 2 10721.50 10978.31 51.39 o -2 4 2 4984.08 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