#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:04:25 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181219 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/98/2229860.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_2229860_Fobs loop_ _publ_author_name 'Ha, Kwang' _publ_section_title ; cis-Bis(2,2'-bipyrimidine-\k^2^N^1^,N^1'^)dibromidomanganese(II) nitromethane monosolvate ; _journal_coeditor_code TK2729 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m474 _journal_volume 67 _journal_year 2011 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.3876 _cell_length_b 12.1772 _cell_length_c 20.7479 _exptl_crystal_F_000 1164.00 _reflns_d_resolution_high 0.7499 _cod_data_source_file tk2729Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [MnBr2(bpym)2] CH3NO2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.36 _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, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 6850.78 7238.36 286.89 o 4 0 0 11444.95 12152.81 526.04 o 6 0 0 26485.87 26665.06 996.42 o 8 0 0 2557.43 2478.82 381.36 o 10 0 0 536.31 284.19 400.47 o 1 1 0 26358.97 27726.74 440.07 o 3 1 0 16898.54 17175.39 402.59 o 5 1 0 26748.51 26532.07 650.00 o 7 1 0 996.77 1120.13 183.72 o 9 1 0 764.11 924.55 245.31 o 11 1 0 2537.62 2927.74 676.09 o 0 2 0 2460.48 2406.28 169.95 o 2 2 0 11569.33 11745.11 239.30 o 4 2 0 3992.21 3961.58 199.17 o 6 2 0 16785.72 17455.96 543.52 o 8 2 0 4915.47 5132.64 432.50 o 10 2 0 26.12 -3.42 224.55 o 1 3 0 32321.41 33352.09 648.79 o 3 3 0 25536.37 23452.14 544.60 o 5 3 0 2048.66 1774.46 153.95 o 7 3 0 134.07 181.46 134.47 o 9 3 0 6010.15 6059.11 518.22 o 0 4 0 13340.00 13516.46 628.80 o 2 4 0 31731.53 32309.17 632.45 o 4 4 0 10517.38 10212.40 442.34 o 6 4 0 392.44 472.59 150.78 o 8 4 0 3884.58 4382.06 552.96 o 10 4 0 184.02 172.20 203.10 o 1 5 0 38.17 83.58 45.52 o 3 5 0 63632.11 65068.62 1140.04 o 5 5 0 2920.13 2799.09 266.54 o 7 5 0 74.10 120.96 124.98 o 9 5 0 8169.36 9173.07 778.26 o 0 6 0 16736.48 17436.01 863.39 o 2 6 0 8728.29 8637.08 272.92 o 4 6 0 472.89 371.82 133.92 o 6 6 0 5417.63 5044.20 392.94 o 8 6 0 4372.67 4471.31 434.35 o 10 6 0 4.47 -5.12 191.33 o 1 7 0 8342.88 8231.10 344.37 o 3 7 0 8284.87 8267.42 393.98 o 5 7 0 6513.25 6872.31 439.66 o 7 7 0 16.54 18.31 126.58 o 9 7 0 48.45 -135.04 135.04 o 0 8 0 44163.89 48058.83 1470.96 o 2 8 0 1266.22 1280.99 135.28 o 4 8 0 59.52 3.62 173.32 o 6 8 0 6507.95 6639.43 474.62 o 8 8 0 610.85 727.29 233.43 o 1 9 0 1983.26 1821.26 191.35 o 3 9 0 1523.91 1578.53 225.54 o 5 9 0 2773.39 2639.15 373.27 o 7 9 0 237.37 131.13 171.84 o 9 9 0 501.05 23.14 164.10 o 0 10 0 2990.29 3264.20 327.84 o 2 10 0 1724.83 1797.83 242.92 o 4 10 0 641.05 449.45 255.63 o 6 10 0 1385.00 1385.74 391.74 o 8 10 0 320.96 97.79 569.76 o 1 11 0 696.76 584.72 134.79 o 3 11 0 1516.54 1754.13 269.89 o 5 11 0 42.39 172.47 164.12 o 7 11 0 55.47 86.29 202.99 o 0 12 0 247.31 292.52 133.69 o 2 12 0 1727.75 2226.39 283.23 o 4 12 0 446.14 422.15 195.83 o 6 12 0 21.90 -74.10 167.76 o 1 13 0 6.29 -52.94 96.38 o 3 13 0 4166.67 3921.01 465.89 o 5 13 0 195.42 202.69 206.04 o 0 14 0 777.47 814.73 384.49 o 2 14 0 113.38 87.50 119.68 o 4 14 0 12.43 -102.76 129.59 o 1 15 0 399.80 392.39 190.64 o 3 15 0 156.13 -85.32 151.26 o 0 16 0 641.42 1165.22 502.41 o 2 0 1 28130.62 29728.83 526.24 o 4 0 1 40.72 28.30 39.66 o 6 0 1 1248.51 1081.63 127.58 o 8 0 1 272.13 206.00 121.64 o 10 0 1 385.39 259.12 249.57 o -11 1 1 517.01 318.77 362.45 o -9 1 1 692.40 1285.47 307.41 o -7 1 1 945.84 1113.57 178.34 o -5 1 1 3874.02 3814.39 165.25 o -3 1 1 4717.13 4479.25 186.52 o -1 1 1 16065.53 16033.52 226.51 o 1 1 1 13052.77 13883.02 319.78 o 3 1 1 4745.40 4467.03 183.83 o 5 1 1 4661.40 4473.38 242.88 o 7 1 1 651.87 453.29 129.46 o 9 1 1 798.96 875.29 244.25 o 11 1 1 587.72 886.55 556.16 o -10 2 1 928.09 825.78 445.64 o -8 2 1 1817.36 2000.68 322.08 o -6 2 1 1934.84 1825.13 188.01 o -4 2 1 10941.85 11228.89 347.44 o -2 2 1 18834.98 18751.34 285.61 o 0 2 1 5391.42 5313.94 199.43 o 2 2 1 17051.10 17332.07 355.73 o 4 2 1 10573.14 10504.80 339.70 o 6 2 1 1653.43 1412.62 169.58 o 8 2 1 1947.99 2351.77 325.15 o 10 2 1 940.24 961.15 371.29 o -9 3 1 1223.41 1046.30 271.23 o -7 3 1 3045.62 2966.17 322.92 o -5 3 1 88.56 40.41 38.48 o -3 3 1 11230.95 10772.23 209.46 o -1 3 1 47911.59 49587.53 614.48 o 1 3 1 49013.66 49129.72 1133.14 o 3 3 1 11758.05 11144.77 480.32 o 5 3 1 307.88 217.55 101.69 o 7 3 1 2890.86 2876.19 309.36 o 9 3 1 1262.57 1482.63 303.88 o -10 4 1 201.96 415.85 233.05 o -8 4 1 1761.52 1539.15 299.91 o -6 4 1 1696.41 1670.65 254.95 o -4 4 1 3273.44 3129.01 246.84 o -2 4 1 5765.70 5693.69 220.67 o 0 4 1 2145.57 2079.65 157.56 o 2 4 1 5316.41 4721.74 235.29 o 4 4 1 3823.90 3818.48 264.80 o 6 4 1 1772.85 1392.40 234.42 o 8 4 1 1262.17 1497.45 298.36 o 10 4 1 151.85 60.84 171.54 o -9 5 1 73.58 120.96 171.38 o -7 5 1 1712.05 1482.37 278.34 o -5 5 1 7692.27 7590.48 430.50 o -3 5 1 1799.66 1759.90 144.14 o -1 5 1 7703.35 7485.18 249.20 o 1 5 1 7180.77 6855.93 265.86 o 3 5 1 1426.42 1329.38 127.46 o 5 5 1 7222.02 6753.66 401.87 o 7 5 1 1761.57 1892.43 300.77 o 9 5 1 20.47 43.70 178.09 o -10 6 1 256.22 -141.74 216.97 o -8 6 1 732.79 705.73 221.31 o -6 6 1 6080.12 6302.18 447.15 o -4 6 1 2046.84 1663.30 161.30 o -2 6 1 3391.49 3198.56 113.96 o 0 6 1 27584.90 28348.37 686.23 o 2 6 1 4351.30 3929.00 307.76 o 4 6 1 1332.87 1191.62 137.07 o 6 6 1 5990.36 6019.12 426.69 o 8 6 1 990.76 820.13 230.21 o 10 6 1 227.06 274.33 216.47 o -9 7 1 352.34 132.07 158.37 o -7 7 1 737.23 765.06 219.41 o -5 7 1 2202.31 2089.04 279.36 o -3 7 1 407.32 444.40 119.42 o -1 7 1 7500.05 7274.57 291.82 o 1 7 1 7779.18 7815.74 332.29 o 3 7 1 578.13 539.17 126.09 o 5 7 1 2407.93 2552.85 271.63 o 7 7 1 1085.38 1091.60 255.43 o 9 7 1 302.29 141.66 140.56 o -8 8 1 954.55 794.84 271.62 o -6 8 1 2423.75 2623.48 340.83 o -4 8 1 1771.68 1569.54 304.28 o -2 8 1 4065.66 4079.96 163.29 o 0 8 1 3371.66 3359.26 205.97 o 2 8 1 4362.21 4045.59 352.77 o 4 8 1 2055.14 2212.09 307.19 o 6 8 1 2225.77 2475.55 349.44 o 8 8 1 1018.11 1214.33 249.83 o -9 9 1 815.98 252.07 380.34 o -7 9 1 670.09 459.39 240.65 o -5 9 1 1475.04 1687.09 347.93 o -3 9 1 8089.28 8991.32 472.14 o -1 9 1 468.85 388.30 100.39 o 1 9 1 274.72 189.72 91.49 o 3 9 1 8275.72 8444.54 450.97 o 5 9 1 1066.19 790.98 250.37 o 7 9 1 558.03 475.64 232.74 o 9 9 1 964.23 177.19 218.38 o -6 10 1 273.16 225.57 189.78 o -4 10 1 1977.30 2133.20 387.45 o -2 10 1 6185.79 6534.37 416.55 o 0 10 1 1723.36 1865.53 173.43 o 2 10 1 6336.74 6364.42 400.76 o 4 10 1 1861.88 2175.31 354.80 o 6 10 1 269.68 121.14 183.23 o 8 10 1 1490.88 845.45 542.27 o -7 11 1 478.44 619.53 288.91 o -5 11 1 242.29 145.56 224.49 o -3 11 1 6778.97 6825.60 623.21 o -1 11 1 1928.50 2013.22 213.84 o 1 11 1 1810.54 2025.77 292.49 o 3 11 1 7075.11 8026.37 479.08 o 5 11 1 262.36 155.68 169.79 o 7 11 1 414.55 201.06 197.13 o -6 12 1 1534.75 1546.98 385.27 o -4 12 1 85.45 241.04 170.30 o -2 12 1 2153.11 2114.79 280.19 o 0 12 1 3967.98 4409.99 303.60 o 2 12 1 2003.87 1888.11 262.51 o 4 12 1 106.94 204.66 159.16 o 6 12 1 1389.28 1474.54 305.61 o -5 13 1 1829.51 2953.76 522.11 o -3 13 1 693.89 795.51 259.68 o -1 13 1 1243.90 1330.60 244.16 o 1 13 1 1144.47 1043.74 228.53 o 3 13 1 555.94 493.84 186.62 o 5 13 1 1740.04 1563.02 333.61 o -4 14 1 21.10 -50.18 171.48 o -2 14 1 229.79 72.35 164.78 o 0 14 1 3330.30 4271.64 758.36 o 2 14 1 330.90 166.30 121.97 o 4 14 1 39.79 -138.51 138.51 o -3 15 1 476.65 149.16 420.92 o -1 15 1 486.25 392.26 214.32 o 1 15 1 473.95 683.94 261.97 o 3 15 1 518.43 170.14 497.71 o 0 16 1 906.42 952.81 310.74 o 0 0 2 35875.29 34031.98 766.40 o 2 0 2 7228.64 7420.69 183.45 o 4 0 2 986.09 1130.21 100.80 o 6 0 2 16830.58 17728.95 460.31 o 8 0 2 955.83 931.35 186.46 o 10 0 2 703.25 426.17 294.05 o -11 1 2 1649.55 2005.59 546.64 o -9 1 2 717.95 556.60 213.09 o -7 1 2 733.11 646.33 145.16 o -5 1 2 14379.87 14619.18 351.21 o -3 1 2 15627.60 15115.92 306.62 o -1 1 2 10496.26 10848.04 294.04 o 1 1 2 11830.81 12072.60 239.99 o 3 1 2 15814.81 15374.43 381.07 o 5 1 2 13584.37 13490.39 377.48 o 7 1 2 797.61 811.21 161.79 o 9 1 2 599.88 749.98 229.44 o 11 1 2 1502.56 1791.75 537.30 o -10 2 2 122.49 144.52 361.96 o -8 2 2 1891.54 1720.36 304.93 o -6 2 2 7052.07 7065.37 254.50 o -4 2 2 4261.59 4141.38 155.47 o -2 2 2 9587.15 9429.40 208.52 o 0 2 2 7191.95 7592.71 158.20 o 2 2 2 9827.04 9648.24 303.59 o 4 2 2 4433.04 4339.08 265.50 o 6 2 2 7550.69 7045.07 341.77 o 8 2 2 1867.71 1887.03 360.08 o 10 2 2 101.18 135.44 303.43 o -9 3 2 2690.34 2706.69 429.30 o -7 3 2 285.39 448.53 166.00 o -5 3 2 951.76 817.87 99.87 o -3 3 2 34688.85 35044.04 513.73 o -1 3 2 3270.17 3316.95 116.28 o 1 3 2 3448.44 3168.20 251.13 o 3 3 2 32065.45 32258.24 789.02 o 5 3 2 708.32 510.83 130.51 o 7 3 2 294.34 113.88 103.46 o 9 3 2 2730.11 2528.73 380.72 o -10 4 2 214.36 167.45 195.84 o -8 4 2 5375.57 5826.95 475.78 o -6 4 2 1835.80 1586.10 254.48 o -4 4 2 8417.83 7985.80 278.87 o -2 4 2 8787.10 8768.64 209.31 o 0 4 2 1346.02 1460.64 97.80 o 2 4 2 9468.46 9201.25 327.35 o 4 4 2 7404.45 7174.71 363.28 o 6 4 2 1512.09 1294.96 227.45 o 8 4 2 5562.25 6395.21 490.73 o 10 4 2 211.99 105.86 187.04 o -9 5 2 2223.15 1403.19 441.76 o -7 5 2 620.31 532.17 192.48 o -5 5 2 1415.68 1345.78 219.76 o -3 5 2 16452.37 15985.01 465.34 o -1 5 2 7569.46 7648.29 195.89 o 1 5 2 7950.32 7447.05 364.87 o 3 5 2 18199.45 18281.31 561.21 o 5 5 2 1464.81 1082.35 195.20 o 7 5 2 565.51 612.15 161.52 o 9 5 2 1918.74 1673.59 331.13 o -10 6 2 150.89 28.44 193.04 o -8 6 2 1044.60 810.92 239.15 o -6 6 2 5564.08 4997.83 501.28 o -4 6 2 2807.94 2444.28 190.07 o -2 6 2 11176.50 11296.87 279.22 o 0 6 2 14074.44 14073.92 389.37 o 2 6 2 11173.82 10804.57 521.56 o 4 6 2 3522.17 3631.69 203.09 o 6 6 2 5822.42 5633.92 408.41 o 8 6 2 898.70 1093.36 224.08 o 10 6 2 205.26 285.01 232.85 o -9 7 2 917.91 165.83 202.37 o -7 7 2 1500.77 1589.49 296.52 o -5 7 2 9161.45 9785.07 536.44 o -3 7 2 887.62 789.07 151.50 o -1 7 2 11716.90 11919.24 384.65 o 1 7 2 10741.28 10573.07 494.72 o 3 7 2 686.92 594.11 170.05 o 5 7 2 9524.64 9852.57 514.27 o 7 7 2 1302.57 1379.92 244.10 o 9 7 2 1229.29 462.63 472.80 o -8 8 2 179.01 401.95 188.75 o -6 8 2 6220.73 6738.06 610.64 o -4 8 2 1410.82 1696.59 217.82 o -2 8 2 4398.65 4590.49 170.51 o 0 8 2 12327.84 13186.63 426.70 o 2 8 2 3170.15 3367.81 514.17 o 4 8 2 1472.86 1530.29 296.19 o 6 8 2 6157.37 6750.70 470.57 o 8 8 2 141.03 43.43 133.62 o -9 9 2 114.49 9.82 163.70 o -7 9 2 1659.20 1502.67 374.95 o -5 9 2 2523.97 2682.25 470.80 o -3 9 2 917.16 1018.51 197.97 o -1 9 2 4919.17 5134.29 279.78 o 1 9 2 5110.90 4892.96 299.02 o 3 9 2 1277.76 1371.84 217.18 o 5 9 2 2783.34 3386.81 444.51 o 7 9 2 1465.28 1101.55 267.48 o 9 9 2 34.41 126.85 211.24 o -8 10 2 429.68 -62.42 166.73 o -6 10 2 892.04 702.27 280.96 o -4 10 2 1829.67 1527.08 337.71 o -2 10 2 2633.46 2255.52 267.69 o 0 10 2 1097.67 1141.23 147.78 o 2 10 2 2933.04 3154.20 345.44 o 4 10 2 2051.30 2337.18 342.60 o 6 10 2 651.99 773.53 227.95 o 8 10 2 335.57 425.19 294.36 o -7 11 2 739.97 722.74 288.93 o -5 11 2 1022.19 1203.43 325.04 o -3 11 2 3971.51 4128.38 354.64 o -1 11 2 680.42 539.73 155.57 o 1 11 2 1006.10 824.50 189.09 o 3 11 2 3217.09 3117.74 319.42 o 5 11 2 786.09 866.41 226.25 o 7 11 2 836.36 818.40 245.65 o -6 12 2 264.56 559.48 251.33 o -4 12 2 2727.95 3492.98 451.66 o -2 12 2 2121.05 2182.01 290.24 o 0 12 2 107.21 55.76 88.32 o 2 12 2 2551.68 2839.57 259.09 o 4 12 2 2273.10 2706.30 362.17 o 6 12 2 349.99 272.74 179.60 o -5 13 2 497.82 610.50 259.34 o -3 13 2 1934.58 2097.56 409.70 o -1 13 2 1655.83 1794.80 292.85 o 1 13 2 1904.34 2031.64 291.32 o 3 13 2 2192.32 2013.17 416.75 o 5 13 2 508.68 722.65 302.90 o -4 14 2 742.35 880.38 284.60 o -2 14 2 2103.44 2412.12 323.35 o 0 14 2 27.17 116.98 224.57 o 2 14 2 2112.53 1619.88 819.67 o 4 14 2 783.58 306.58 584.72 o -3 15 2 38.30 -27.89 264.21 o -1 15 2 1164.18 1502.48 367.90 o 1 15 2 1142.33 1255.97 318.02 o 3 15 2 55.04 -12.29 157.79 o 0 16 2 250.86 283.85 210.46 o 2 0 3 31149.37 32186.54 466.72 o 4 0 3 11119.15 10594.69 320.34 o 6 0 3 295.54 303.26 80.49 o 8 0 3 2481.92 2427.48 227.51 o 10 0 3 2498.48 2742.16 567.51 o -11 1 3 161.13 81.09 325.27 o -9 1 3 1821.90 1638.38 408.36 o -7 1 3 7941.41 7842.17 307.64 o -5 1 3 12095.59 11873.61 269.97 o -3 1 3 1636.04 1508.50 79.09 o -1 1 3 8897.50 8828.35 199.96 o 1 1 3 7312.84 7677.84 176.69 o 3 1 3 1899.99 1831.95 124.10 o 5 1 3 11503.75 11273.02 390.27 o 7 1 3 8811.97 9079.40 512.74 o 9 1 3 2238.41 2308.11 273.11 o 11 1 3 168.65 159.46 333.57 o -10 2 3 2472.52 2790.80 558.69 o -8 2 3 4496.20 4453.17 402.96 o -6 2 3 4393.30 4396.28 204.95 o -4 2 3 43041.66 44995.20 774.50 o -2 2 3 24342.24 24175.54 393.55 o 0 2 3 15705.50 16205.26 310.88 o 2 2 3 23974.42 24018.26 484.11 o 4 2 3 45252.75 46556.27 898.90 o 6 2 3 3719.43 3406.32 287.50 o 8 2 3 4482.22 4786.05 417.75 o 10 2 3 2846.17 2259.24 655.40 o -9 3 3 1314.38 1184.76 280.90 o -7 3 3 12133.99 12084.11 631.67 o -5 3 3 8291.39 8215.39 282.54 o -3 3 3 8914.10 8781.34 218.58 o -1 3 3 72879.05 75536.17 1169.37 o 1 3 3 72785.42 76581.80 1623.55 o 3 3 3 8912.58 9111.78 308.11 o 5 3 3 9163.24 9074.81 370.65 o 7 3 3 11210.37 12220.77 511.07 o 9 3 3 1300.90 1080.58 278.46 o -10 4 3 1517.14 1730.43 383.98 o -8 4 3 118.64 132.88 150.38 o -6 4 3 2593.44 2503.09 296.21 o -4 4 3 19137.20 18846.35 391.28 o -2 4 3 16565.85 16233.30 344.26 o 0 4 3 575.26 551.20 63.48 o 2 4 3 18686.95 17869.63 425.06 o 4 4 3 17233.36 15641.45 562.11 o 6 4 3 2776.99 2751.21 261.32 o 8 4 3 74.96 130.31 131.90 o 10 4 3 1534.55 1850.73 446.74 o -9 5 3 409.73 496.16 223.06 o -7 5 3 7229.74 7437.50 518.66 o -5 5 3 11648.96 11785.16 555.57 o -3 5 3 339.64 220.13 53.17 o -1 5 3 13690.56 13901.16 295.50 o 1 5 3 15594.24 15357.44 462.16 o 3 5 3 186.41 134.74 69.18 o 5 5 3 11014.77 11443.59 452.67 o 7 5 3 7923.52 8468.77 448.83 o 9 5 3 314.15 365.27 201.87 o -10 6 3 1395.65 832.31 655.86 o -8 6 3 1881.45 1788.78 330.38 o -6 6 3 2484.28 2568.61 312.95 o -4 6 3 11566.96 11153.26 472.52 o -2 6 3 4842.96 4649.42 179.51 o 0 6 3 22228.04 22909.96 527.72 o 2 6 3 4728.41 4573.10 277.89 o 4 6 3 11037.92 10538.73 468.74 o 6 6 3 2830.43 2613.14 245.62 o 8 6 3 1934.84 1985.90 284.73 o 10 6 3 1038.24 829.72 256.07 o -9 7 3 463.43 165.30 145.91 o -7 7 3 2169.02 2087.74 342.96 o -5 7 3 5876.83 5962.64 425.14 o -3 7 3 985.64 935.71 101.26 o -1 7 3 8933.75 8869.04 257.12 o 1 7 3 10038.91 10072.82 411.89 o 3 7 3 708.13 856.73 214.03 o 5 7 3 5862.12 6147.36 350.98 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