#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218707.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_2218707_Fobs loop_ _publ_author_name 'Zhang, Xiutang' 'Wei, Peihai' 'Li, Bin' _publ_section_title ; Diazidobis(2,2'-biimidazole)manganese(II) ; _journal_coeditor_code HB2744 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m934 _journal_volume 64 _journal_year 2008 _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 91.883 _cell_angle_gamma 90.000 _cell_length_a 12.5097 _cell_length_b 8.9728 _cell_length_c 14.1416 _exptl_crystal_F_000 828.00 _reflns_d_resolution_high 0.8139 _[local]_cod_data_source_file hb2744Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 297.81 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 32606.34 34714.08 321.85 o 4 0 0 20.26 75.80 6.66 o 6 0 0 14658.71 14162.77 343.37 o 8 0 0 1532.26 1595.48 72.25 o 10 0 0 350.66 343.60 18.12 o 12 0 0 522.55 508.25 24.41 o 14 0 0 68.14 36.97 11.46 o 1 1 0 1951.72 1466.36 30.26 o 3 1 0 1254.97 1028.17 75.37 o 5 1 0 618.48 503.46 18.44 o 7 1 0 164.10 148.09 7.32 o 9 1 0 1013.99 940.93 33.32 o 11 1 0 270.01 279.64 12.54 o 13 1 0 161.90 189.01 17.93 o 15 1 0 50.34 73.66 10.08 o 0 2 0 13637.49 9235.24 196.30 o 2 2 0 2433.10 2714.38 117.76 o 4 2 0 10226.57 10825.65 269.40 o 6 2 0 3312.20 4059.85 190.37 o 8 2 0 2291.97 2206.64 94.94 o 10 2 0 1174.62 1202.42 59.23 o 12 2 0 317.26 312.13 18.86 o 14 2 0 242.05 233.71 18.12 o 1 3 0 6.40 1.95 2.74 o 3 3 0 332.42 358.88 16.28 o 5 3 0 6.99 2.59 4.81 o 7 3 0 579.14 509.51 25.16 o 9 3 0 52.35 51.02 12.20 o 11 3 0 94.37 124.24 14.79 o 13 3 0 12.59 24.77 9.24 o 0 4 0 175.96 117.98 7.77 o 2 4 0 4451.32 4609.96 197.24 o 4 4 0 2118.89 2215.69 87.56 o 6 4 0 127.17 180.08 12.94 o 8 4 0 1611.13 1609.12 71.49 o 10 4 0 597.64 622.24 27.38 o 12 4 0 346.75 390.17 22.19 o 14 4 0 353.57 357.62 25.15 o 1 5 0 557.08 504.08 15.74 o 3 5 0 2.01 2.59 4.81 o 5 5 0 86.80 89.11 10.72 o 7 5 0 160.31 176.39 14.05 o 9 5 0 181.22 155.68 14.79 o 11 5 0 5.77 18.86 9.61 o 13 5 0 3.41 7.02 7.39 o 0 6 0 3929.60 4054.60 153.52 o 2 6 0 1510.48 1509.26 65.94 o 4 6 0 2408.19 2300.60 97.90 o 6 6 0 876.33 940.00 41.82 o 8 6 0 342.66 334.71 21.45 o 10 6 0 894.96 843.64 43.29 o 12 6 0 308.51 329.50 23.67 o 1 7 0 73.13 65.98 9.31 o 3 7 0 0.77 6.29 7.39 o 5 7 0 49.08 42.15 11.46 o 7 7 0 341.49 365.77 21.08 o 9 7 0 186.98 168.62 19.60 o 11 7 0 51.77 50.28 15.53 o 0 8 0 161.25 153.83 13.68 o 2 8 0 304.60 359.10 19.97 o 4 8 0 495.69 518.96 24.41 o 6 8 0 566.64 618.86 38.84 o 8 8 0 95.00 77.28 14.42 o 10 8 0 124.58 120.91 19.97 o 1 9 0 25.27 27.62 12.94 o 3 9 0 22.63 8.87 8.50 o 5 9 0 102.47 115.73 14.05 o 7 9 0 173.02 159.74 18.86 o 0 10 0 800.14 786.93 32.56 o 2 10 0 453.90 443.09 26.26 o 4 10 0 202.52 179.34 17.38 o -15 1 1 371.53 413.79 25.70 o -13 1 1 878.56 896.20 25.24 o -11 1 1 636.88 643.93 22.70 o -9 1 1 3267.52 3388.88 118.61 o -7 1 1 6051.36 5991.79 175.15 o -5 1 1 576.62 799.40 45.35 o -3 1 1 10457.31 11135.37 322.46 o -1 1 1 5437.62 6259.83 127.57 o 1 1 1 7679.84 8735.52 159.45 o 3 1 1 3632.06 4306.64 100.25 o 5 1 1 106.75 240.58 8.32 o 7 1 1 3002.78 2921.29 80.34 o 9 1 1 2810.60 2805.24 82.25 o 11 1 1 531.11 524.21 17.80 o 13 1 1 172.07 184.40 12.68 o 15 1 1 241.32 226.87 15.42 o -14 2 1 34.80 50.65 15.16 o -12 2 1 1.98 3.33 6.29 o -10 2 1 121.05 116.84 12.57 o -8 2 1 648.19 573.56 32.19 o -6 2 1 684.35 635.91 32.57 o -4 2 1 59.96 39.56 5.55 o -2 2 1 12567.18 10323.93 226.32 o 0 2 1 1948.16 1651.26 80.27 o 2 2 1 180.00 186.81 11.10 o 4 2 1 134.31 132.77 7.77 o 6 2 1 713.91 738.84 36.65 o 8 2 1 494.40 491.68 21.46 o 10 2 1 1202.91 1261.31 58.12 o 12 2 1 146.25 149.38 14.42 o 14 2 1 34.50 18.49 9.98 o -13 3 1 1.80 8.50 6.65 o -11 3 1 432.06 478.25 23.30 o -9 3 1 490.70 527.51 29.22 o -7 3 1 530.71 570.89 29.60 o -5 3 1 7941.57 7739.56 269.47 o -3 3 1 190.76 199.73 9.99 o -1 3 1 2098.73 2433.20 66.91 o 1 3 1 5139.88 5756.34 176.23 o 3 3 1 6470.24 6495.69 220.41 o 5 3 1 4657.48 4495.93 210.56 o 7 3 1 1596.97 1671.12 74.48 o 9 3 1 662.33 792.54 35.89 o 11 3 1 206.48 203.75 15.90 o 13 3 1 407.34 422.36 24.78 o -14 4 1 86.03 89.11 14.42 o -12 4 1 1.15 -1.85 4.81 o -10 4 1 2.96 1.11 5.55 o -8 4 1 246.03 245.56 15.16 o -6 4 1 457.41 439.50 23.31 o -4 4 1 3.19 11.09 4.44 o -2 4 1 1209.04 1051.28 48.17 o 0 4 1 936.60 891.97 69.82 o 2 4 1 29.27 24.03 5.18 o 4 4 1 1623.83 1484.65 68.58 o 6 4 1 272.49 294.77 14.05 o 8 4 1 14.43 29.58 8.13 o 10 4 1 242.31 233.35 17.01 o 12 4 1 28.57 49.17 14.42 o 14 4 1 0.06 1.48 5.92 o -13 5 1 495.58 505.24 30.33 o -11 5 1 458.85 470.84 24.78 o -9 5 1 70.03 82.82 14.42 o -7 5 1 2610.37 2678.63 110.88 o -5 5 1 3837.90 4094.03 151.62 o -3 5 1 4946.94 5251.93 244.70 o -1 5 1 7393.81 7221.80 396.91 o 1 5 1 3212.30 3182.53 87.95 o 3 5 1 559.42 643.47 29.23 o 5 5 1 3828.11 3792.91 146.41 o 7 5 1 1552.60 1718.22 75.19 o 9 5 1 174.42 184.15 16.27 o 11 5 1 1251.26 1345.08 66.62 o 13 5 1 328.37 339.86 22.56 o -12 6 1 48.37 33.65 14.79 o -10 6 1 176.22 188.21 19.60 o -8 6 1 39.94 29.21 8.13 o -6 6 1 312.88 306.97 17.75 o -4 6 1 148.84 157.53 12.94 o -2 6 1 45.44 41.41 9.24 o 0 6 1 6.14 11.10 4.16 o 2 6 1 1918.13 1826.23 80.80 o 4 6 1 1295.64 1413.09 62.58 o 6 6 1 169.55 124.99 12.94 o 8 6 1 0.84 1.11 4.81 o 10 6 1 296.94 318.78 19.60 o 12 6 1 0.41 -0.37 6.29 o -11 7 1 304.29 278.46 23.67 o -9 7 1 932.43 999.44 42.92 o -7 7 1 13.29 7.39 7.76 o -5 7 1 3.23 6.65 5.55 o -3 7 1 2727.43 2731.03 112.74 o -1 7 1 1409.34 1432.02 81.29 o 1 7 1 992.48 1129.57 37.61 o 3 7 1 4327.07 4151.51 152.33 o 5 7 1 1895.40 1823.04 92.62 o 7 7 1 649.57 607.09 27.01 o 9 7 1 827.58 801.40 35.52 o 11 7 1 368.71 350.23 26.26 o -10 8 1 34.64 34.01 13.31 o -8 8 1 94.09 111.66 17.38 o -6 8 1 0.12 -3.70 5.18 o -4 8 1 8.38 12.94 9.24 o -2 8 1 1123.10 1083.78 60.33 o 0 8 1 128.09 111.94 8.88 o 2 8 1 1310.63 1182.84 54.79 o 4 8 1 0.03 0.37 6.29 o 6 8 1 651.98 750.61 33.29 o 8 8 1 2.94 4.81 6.65 o 10 8 1 0.09 7.39 7.76 o -7 9 1 315.58 294.74 25.89 o -5 9 1 831.85 787.70 46.25 o -3 9 1 183.33 154.94 15.16 o -1 9 1 49.44 37.58 12.76 o 1 9 1 172.08 157.59 22.56 o 3 9 1 146.90 173.05 17.01 o 5 9 1 91.40 84.67 14.05 o 7 9 1 307.42 312.86 22.56 o -4 10 1 29.69 15.16 9.98 o -2 10 1 94.34 108.70 15.90 o 0 10 1 0.06 -0.94 5.13 o 2 10 1 79.08 83.19 17.01 o 4 10 1 7.63 8.13 8.87 o -14 0 2 204.63 206.34 18.12 o -12 0 2 1305.72 1343.04 61.82 o -10 0 2 409.78 382.09 19.60 o -8 0 2 388.71 433.17 18.87 o -6 0 2 15933.81 15640.07 368.19 o -4 0 2 160.07 51.78 6.29 o -2 0 2 4788.68 5791.92 142.58 o 0 0 2 61513.13 67580.00 322.72 o 2 0 2 1832.06 2446.60 94.24 o 4 0 2 82.63 31.80 4.81 o 6 0 2 2618.25 2680.77 101.78 o 8 0 2 12132.95 12093.31 380.81 o 10 0 2 3599.51 3895.72 156.29 o 12 0 2 243.92 215.22 16.64 o 14 0 2 8.14 -1.48 5.92 o -15 1 2 31.15 29.14 9.40 o -13 1 2 17.95 14.23 6.80 o -11 1 2 0.36 9.38 5.35 o -9 1 2 487.57 580.58 16.79 o -7 1 2 1066.10 1007.42 36.35 o -5 1 2 3760.47 3320.52 117.56 o -3 1 2 88691.42 90268.10 658.36 o -1 1 2 2756.13 2141.19 43.32 o 1 1 2 59.76 56.20 2.02 o 3 1 2 19998.88 17546.55 217.73 o 5 1 2 1451.92 1305.34 38.26 o 7 1 2 95.77 113.75 11.09 o 9 1 2 693.17 657.28 23.17 o 11 1 2 100.89 106.68 8.84 o 13 1 2 281.28 317.29 14.64 o 15 1 2 61.99 67.35 10.79 o -14 2 2 222.28 191.18 18.49 o -12 2 2 245.92 221.88 18.86 o -10 2 2 515.56 492.74 32.92 o -8 2 2 2099.05 2199.30 87.50 o -6 2 2 1358.46 1682.69 70.41 o -4 2 2 3016.70 3177.48 162.26 o -2 2 2 277.39 533.93 19.24 o 0 2 2 1076.53 1571.78 42.94 o 2 2 2 8661.86 9195.90 222.77 o 4 2 2 12353.56 12061.64 297.12 o 6 2 2 5346.11 5554.60 236.46 o 8 2 2 230.51 238.54 14.42 o 10 2 2 782.20 849.59 43.66 o 12 2 2 875.52 910.62 41.07 o 14 2 2 618.46 658.43 30.70 o -13 3 2 3.48 9.24 8.13 o -11 3 2 177.00 190.81 17.01 o -9 3 2 0.08 -0.37 4.44 o -7 3 2 554.99 515.78 24.79 o -5 3 2 6.62 21.81 5.92 o -3 3 2 98.36 51.40 5.92 o -1 3 2 57.08 72.65 4.42 o 1 3 2 6.37 8.92 4.25 o 3 3 2 3026.21 3058.75 106.40 o 5 3 2 989.57 1096.90 44.07 o 7 3 2 93.15 84.67 9.24 o 9 3 2 44.04 58.42 9.61 o 11 3 2 44.78 44.37 9.61 o 13 3 2 10.93 9.24 8.50 o -14 4 2 141.60 132.00 15.90 o -12 4 2 28.06 16.64 10.72 o -10 4 2 533.91 560.42 24.04 o -8 4 2 1561.72 1358.61 65.19 o -6 4 2 618.75 724.14 35.52 o -4 4 2 5618.22 5928.31 246.22 o -2 4 2 5513.32 5520.39 215.86 o 0 4 2 3200.10 3135.21 133.73 o 2 4 2 7687.01 7299.44 262.05 o 4 4 2 3901.68 3823.63 139.51 o 6 4 2 1642.06 1665.96 70.40 o 8 4 2 1368.35 1479.00 68.51 o 10 4 2 416.21 466.40 22.19 o 12 4 2 185.94 176.75 16.27 o 14 4 2 108.17 109.07 19.97 o -13 5 2 13.76 14.05 8.87 o -11 5 2 4.78 -5.55 5.55 o -9 5 2 74.97 61.75 14.05 o -7 5 2 372.19 363.95 18.86 o -5 5 2 4.89 8.13 6.29 o -3 5 2 1625.67 1383.82 58.93 o -1 5 2 1.03 26.55 25.88 o 1 5 2 198.74 199.61 8.11 o 3 5 2 251.72 246.32 13.31 o 5 5 2 34.25 24.40 9.24 o 7 5 2 115.93 99.47 11.46 o 9 5 2 1.06 3.33 4.81 o 11 5 2 185.92 247.38 17.75 o 13 5 2 10.79 9.24 7.76 o -12 6 2 516.06 523.74 31.07 o -10 6 2 1480.88 1565.64 59.97 o -8 6 2 704.54 698.89 29.23 o -6 6 2 1113.20 1098.31 50.34 o -4 6 2 2542.61 2587.19 105.70 o -2 6 2 5583.65 5623.97 192.17 o 0 6 2 1874.04 1981.15 86.18 o 2 6 2 596.59 665.63 29.23 o 4 6 2 1323.74 1364.60 60.73 o 6 6 2 198.05 235.19 18.12 o 8 6 2 393.72 404.26 20.71 o 10 6 2 185.23 167.88 19.60 o 12 6 2 147.94 122.76 18.12 o -11 7 2 8.49 -1.11 5.92 o -9 7 2 46.20 42.52 12.20 o -7 7 2 2.77 5.18 6.65 o -5 7 2 8.82 5.18 6.65 o -3 7 2 76.93 78.76 11.83 o -1 7 2 35.89 49.89 7.58 o 1 7 2 0.12 3.56 5.21 o 3 7 2 1.13 11.46 8.50 o 5 7 2 1.29 12.94 7.76 o 7 7 2 543.00 519.72 24.41 o 9 7 2 7.98 9.24 7.76 o 11 7 2 3.55 8.87 7.39 o -10 8 2 209.36 187.48 19.23 o -8 8 2 192.03 212.62 19.23 o -6 8 2 533.34 554.85 28.11 o -4 8 2 674.72 683.32 30.71 o -2 8 2 114.11 131.26 15.90 o 0 8 2 391.77 376.92 15.40 o 2 8 2 307.63 313.62 18.12 o 4 8 2 354.61 335.82 21.45 o 6 8 2 933.32 922.13 34.78 o 8 8 2 161.09 170.46 15.90 o 10 8 2 154.26 146.79 20.71 o -7 9 2 9.12 3.33 6.29 o -5 9 2 155.83 162.70 19.23 o -3 9 2 162.62 163.44 18.49 o -1 9 2 21.77 27.60 6.37 o 1 9 2 45.41 39.22 9.03 o 3 9 2 79.90 78.75 14.79 o 5 9 2 7.26 4.81 5.92 o 7 9 2 11.37 17.75 8.13 o -4 10 2 33.73 22.18 9.24 o -2 10 2 278.83 278.46 24.04 o 0 10 2 488.92 533.65 20.90 o 2 10 2 363.19 438.25 32.91 o 4 10 2 436.18 448.26 27.37 o -15 1 3 176.61 183.19 21.26 o -13 1 3 487.12 501.70 18.96 o -11 1 3 351.87 331.52 13.47 o -9 1 3 2027.24 2067.96 72.64 o -7 1 3 3793.46 3704.36 99.22 o -5 1 3 11837.41 12489.82 224.53 o -3 1 3 24869.08 24451.47 281.91 o -1 1 3 8111.19 8654.25 96.83 o 1 1 3 16920.49 16679.09 156.05 o 3 1 3 7318.39 7734.86 151.70 o 5 1 3 236.60 330.08 12.76 o 7 1 3 818.32 883.23 26.54 o 9 1 3 1599.79 1595.33 48.58 o 11 1 3 167.93 161.54 10.31 o 13 1 3 29.86 12.30 5.09 o -14 2 3 0.77 -0.74 5.92 o -12 2 3 32.75 16.64 11.09 o -10 2 3 171.28 150.13 13.68 o -8 2 3 1403.51 1225.26 58.15 o -6 2 3 1708.30 1629.74 70.81 o -4 2 3 6066.72 5088.05 202.50 o -2 2 3 3482.80 2890.59 132.81 o 0 2 3 34.83 41.77 4.05 o 2 2 3 0.29 0.00 3.33 o 4 2 3 231.29 238.21 10.36 o 6 2 3 462.71 509.84 18.13 o 8 2 3 26.53 30.32 10.35 o 10 2 3 77.77 85.04 12.57 o 12 2 3 52.94 54.72 11.46 o 14 2 3 0.07 3.33 5.92 o -13 3 3 37.36 29.58 11.46 o -11 3 3 762.18 722.96 28.12 o -9 3 3 130.83 154.56 12.57 o -7 3 3 989.22 1103.96 47.76 o -5 3 3 491.93 561.30 32.19 o -3 3 3 31.52 4.81 4.81 o -1 3 3 5088.50 5118.49 133.83 o 1 3 3 10501.81 10679.95 235.29 o 3 3 3 9504.01 9800.25 283.87 o 5 3 3 4791.55 4867.40 225.77 o 7 3 3 5421.37 5320.55 183.96 o 9 3 3 1272.00 1335.47 61.09 o 11 3 3 1551.89 1604.40 78.13 o 13 3 3 1056.63 1039.85 54.77 o -14 4 3 19.52 10.35 9.24 o -12 4 3 63.32 61.01 13.31 o -10 4 3 65.70 76.54 14.05 o -8 4 3 14.63 20.70 8.13 o -6 4 3 535.67 535.36 23.68 o -4 4 3 707.67 593.67 24.80 o -2 4 3 8.90 3.33 5.18 o 0 4 3 137.43 127.52 6.40 o 2 4 3 67.28 62.12 8.87 o 4 4 3 786.80 808.06 37.39 o 6 4 3 67.47 67.66 9.24 o 8 4 3 573.45 617.83 22.57 o 10 4 3 8.59 8.87 6.29 o 12 4 3 8.26 11.09 8.13 o -13 5 3 429.97 418.66 27.37 o -11 5 3 330.69 265.53 20.71 o -9 5 3 897.30 873.32 40.34 o -7 5 3 1675.11 1563.56 73.34 o -5 5 3 1809.64 1889.58 78.19 o -3 5 3 1872.11 1822.75 75.99 o -1 5 3 629.38 702.13 20.77 o 1 5 3 30.87 23.51 4.78 o 3 5 3 175.00 180.83 12.20 o 5 5 3 2910.21 2890.05 120.23 o 7 5 3 313.82 351.72 18.12 o 9 5 3 552.10 599.27 29.96 o 11 5 3 341.04 335.06 22.93 o 13 5 3 102.03 88.00 15.16 o -12 6 3 95.91 118.69 14.79 o -10 6 3 0.31 7.39 7.76 o -8 6 3 35.71 29.95 8.87 o -6 6 3 49.44 39.19 10.72 o -4 6 3 40.45 47.33 9.61 o -2 6 3 4.61 5.18 9.98 o 0 6 3 1368.29 1236.05 38.60 o 2 6 3 21.89 26.25 8.13 o 4 6 3 181.50 180.46 14.42 o 6 6 3 625.22 597.13 26.27 o 8 6 3 177.87 167.14 15.16 o 10 6 3 414.86 424.96 27.74 o 12 6 3 45.64 56.20 15.16 o -11 7 3 110.15 109.44 16.64 o -9 7 3 404.47 449.36 25.52 o -7 7 3 24.06 6.29 6.65 o -5 7 3 46.33 20.34 9.24 o -3 7 3 1632.98 1734.14 84.08 o -1 7 3 4402.96 4347.09 174.83 o 1 7 3 831.07 914.49 48.66 o 3 7 3 280.70 310.65 17.38 o 5 7 3 1162.83 1157.49 40.72 o 7 7 3 612.27 592.26 26.64 o 9 7 3 151.41 134.96 14.79 o 11 7 3 376.43 391.28 28.48 o -8 8 3 44.99 45.85 15.53 o -6 8 3 0.70 5.55 6.29 o -4 8 3 112.51 97.25 15.53 o -2 8 3 93.19 125.71 12.20 o 0 8 3 713.66 682.19 44.95 o 2 8 3 0.08 3.33 4.81 o 4 8 3 128.78 139.40 15.53 o 6 8 3 805.46 855.41 39.59 o 8 8 3 122.49 141.25 19.23 o -7 9 3 329.78 350.95 24.04 o -5 9 3 1151.59 1168.00 48.85 o -3 9 3 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