#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/95/2219589.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_2219589_Fobs loop_ _publ_author_name 'Kocadag, Maria' 'Fleck, Michel' 'Bohat\'y, Ladislav' _publ_section_title ; catena-Poly[[manganese(II)-tris(\m-betaine-\k^2^O:O')] tetrabromidomanganate(IV) ; _journal_coeditor_code HB2779 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1273 _journal_page_last m1274 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.557 _cell_angle_beta 86.063 _cell_angle_gamma 89.249 _cell_length_a 9.1401 _cell_length_b 12.6999 _cell_length_c 12.8712 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.6900 _[local]_cod_data_source_file hb2779Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BetMnBr2 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 214.51 _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' 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 1 0 0 285.82 126.81 4.15 o 2 0 0 29813.07 30161.66 289.42 o 3 0 0 14407.77 15271.48 174.49 o 4 0 0 12274.01 12236.88 153.52 o 5 0 0 82.33 79.57 7.06 o 6 0 0 1117.31 1182.35 21.36 o 7 0 0 278.65 381.77 15.77 o 8 0 0 4070.32 3909.79 65.97 o 9 0 0 151.45 151.81 12.90 o 10 0 0 66.03 47.14 21.16 o 11 0 0 1.37 -9.82 25.86 o 12 0 0 45.33 22.80 30.29 o 13 0 0 90.69 85.74 33.97 o -13 1 0 0.69 27.23 35.01 o -12 1 0 16.53 -5.27 30.38 o -11 1 0 41.94 44.17 26.76 o -10 1 0 60.95 97.10 17.12 o -9 1 0 16.41 -4.69 11.12 o -8 1 0 45.98 41.26 10.10 o -7 1 0 3477.64 3361.42 47.79 o -6 1 0 2850.55 2841.59 40.09 o -5 1 0 8.59 3.73 6.90 o -4 1 0 13991.24 14288.73 179.47 o -3 1 0 1388.49 1435.45 18.34 o -2 1 0 985.82 1032.18 12.07 o -1 1 0 1814.11 2125.86 38.66 o 0 1 0 88.29 78.58 8.61 o 1 1 0 5031.02 5315.06 123.15 o 2 1 0 31875.08 32338.66 332.40 o 3 1 0 104.99 198.18 15.60 o 4 1 0 515.97 642.25 14.63 o 5 1 0 1468.13 1522.06 27.35 o 6 1 0 6991.46 7219.07 106.28 o 7 1 0 460.78 462.66 15.69 o 8 1 0 376.61 318.37 13.24 o 9 1 0 388.13 475.34 24.20 o 10 1 0 867.42 855.96 30.30 o 11 1 0 3.26 6.91 25.86 o 12 1 0 74.61 44.12 30.85 o 13 1 0 69.62 2.75 34.85 o -13 2 0 43.60 44.92 53.62 o -12 2 0 89.26 33.31 29.77 o -11 2 0 54.52 51.02 26.44 o -10 2 0 251.93 249.42 17.04 o -9 2 0 1.69 3.83 11.80 o -8 2 0 1405.29 1552.55 29.10 o -7 2 0 1200.77 1102.88 25.72 o -6 2 0 753.27 754.52 19.50 o -5 2 0 4244.92 4128.41 54.80 o -4 2 0 11885.76 11673.41 146.88 o -3 2 0 4054.45 3859.20 44.92 o -2 2 0 1914.68 1924.37 22.61 o -1 2 0 3327.03 3359.09 44.23 o 0 2 0 283.21 280.65 5.48 o 1 2 0 4191.37 3964.30 59.37 o 2 2 0 79.78 112.07 6.16 o 3 2 0 13873.10 14462.24 208.59 o 4 2 0 29.15 21.99 9.04 o 5 2 0 694.18 620.21 19.31 o 6 2 0 16.98 43.18 10.37 o 7 2 0 399.06 529.25 20.87 o 8 2 0 2.76 4.66 14.17 o 9 2 0 146.82 137.72 16.65 o 10 2 0 286.42 224.59 20.39 o 11 2 0 24.78 5.83 26.35 o 12 2 0 11.11 -31.28 31.28 o -12 3 0 16.44 10.34 30.85 o -11 3 0 17.84 25.44 20.49 o -10 3 0 437.48 334.30 18.41 o -9 3 0 67.27 70.17 14.90 o -8 3 0 171.43 128.83 12.42 o -7 3 0 100.16 94.91 10.97 o -6 3 0 62.50 67.35 8.73 o -5 3 0 166.16 188.17 8.52 o -4 3 0 14438.75 14167.75 160.19 o -3 3 0 225.53 232.01 8.70 o -2 3 0 9849.70 9998.77 111.66 o -1 3 0 11505.31 11907.23 150.87 o 0 3 0 26548.60 24876.12 321.18 o 1 3 0 2927.15 2931.99 42.81 o 2 3 0 7.44 10.40 4.26 o 3 3 0 3357.22 3303.10 52.99 o 4 3 0 7376.20 7677.31 137.93 o 5 3 0 16.74 -7.46 8.88 o 6 3 0 13.88 17.00 10.50 o 7 3 0 49.81 47.86 16.48 o 8 3 0 446.61 493.79 20.40 o 9 3 0 139.96 183.78 17.65 o 10 3 0 5.98 20.33 18.49 o 11 3 0 69.92 82.90 36.52 o 12 3 0 46.56 75.91 41.72 o -12 4 0 273.32 303.93 35.96 o -11 4 0 94.89 103.54 19.76 o -10 4 0 109.40 132.89 17.93 o -9 4 0 116.59 128.53 15.97 o -8 4 0 20.72 3.98 15.29 o -7 4 0 2899.78 2945.25 50.06 o -6 4 0 75.22 86.14 9.29 o -5 4 0 1618.66 1643.77 29.52 o -4 4 0 3970.61 3827.55 50.72 o -3 4 0 3032.12 2755.03 36.73 o -2 4 0 24425.13 24368.86 308.01 o -1 4 0 807.97 930.89 12.29 o 0 4 0 3590.99 3655.37 42.09 o 1 4 0 13608.21 13394.36 170.41 o 2 4 0 22684.10 22444.71 351.38 o 3 4 0 7601.14 7961.29 124.30 o 4 4 0 257.53 191.88 11.34 o 5 4 0 861.00 946.53 29.92 o 6 4 0 9595.88 9356.14 169.35 o 7 4 0 1559.58 1840.48 43.69 o 8 4 0 5.91 -17.32 17.32 o 9 4 0 7.09 -6.98 18.00 o 10 4 0 1551.98 1645.66 46.48 o 11 4 0 6.84 -22.50 37.73 o 12 4 0 74.61 33.19 41.97 o -12 5 0 48.92 49.37 30.98 o -11 5 0 119.83 132.82 21.36 o -10 5 0 578.38 685.36 26.31 o -9 5 0 112.97 123.16 16.19 o -8 5 0 528.60 599.66 35.83 o -7 5 0 216.33 241.84 15.50 o -6 5 0 349.34 465.50 18.77 o -5 5 0 4515.86 4459.63 67.91 o -4 5 0 2058.42 2246.68 32.17 o -3 5 0 17382.76 18148.77 205.40 o -2 5 0 6820.05 6630.99 75.76 o -1 5 0 7703.79 7703.71 87.67 o 0 5 0 4222.43 4337.65 49.93 o 1 5 0 152.10 177.20 4.99 o 2 5 0 1393.13 1271.73 23.28 o 3 5 0 18705.33 19435.81 303.43 o 4 5 0 2707.30 2839.96 47.65 o 5 5 0 1628.93 1583.45 36.67 o 6 5 0 2313.56 2274.35 61.11 o 7 5 0 511.03 484.41 24.06 o 8 5 0 1204.29 1151.18 44.22 o 9 5 0 31.72 10.47 20.91 o 10 5 0 16.62 -9.63 23.02 o 11 5 0 8.63 -37.98 37.98 o 12 5 0 106.99 98.67 46.17 o -12 6 0 38.10 10.77 25.06 o -11 6 0 4.45 -7.22 20.00 o -10 6 0 57.73 47.63 18.50 o -9 6 0 562.95 449.11 22.03 o -8 6 0 400.06 334.71 19.16 o -7 6 0 1678.31 1692.96 34.39 o -6 6 0 1928.97 1855.35 29.98 o -5 6 0 1305.32 1218.25 21.67 o -4 6 0 3086.72 3080.48 41.90 o -3 6 0 2738.97 2889.92 35.16 o -2 6 0 2519.50 2283.41 31.23 o -1 6 0 30778.31 29995.81 377.69 o 0 6 0 136.53 160.69 6.68 o 1 6 0 1620.96 1798.67 25.61 o 2 6 0 7332.21 7219.87 97.31 o 3 6 0 1202.21 1246.13 21.08 o 4 6 0 86.79 78.52 9.47 o 5 6 0 1488.52 1669.15 39.01 o 6 6 0 477.40 630.71 27.44 o 7 6 0 119.57 66.05 17.34 o 8 6 0 45.57 10.77 21.30 o 9 6 0 306.30 291.99 24.17 o 10 6 0 83.19 93.66 25.84 o 11 6 0 80.80 42.72 40.51 o 12 6 0 10.51 10.69 44.55 o -11 7 0 3.38 23.54 20.60 o -10 7 0 39.94 40.95 23.01 o -9 7 0 57.43 74.92 17.40 o -8 7 0 42.10 23.41 15.33 o -7 7 0 273.39 251.73 16.79 o -6 7 0 75.21 71.43 13.73 o -5 7 0 2215.23 2176.64 38.15 o -4 7 0 802.63 697.07 19.24 o -3 7 0 25.59 27.37 6.81 o -2 7 0 2083.87 2028.16 28.70 o -1 7 0 2777.54 2794.04 68.61 o 0 7 0 161.43 151.19 8.58 o 1 7 0 5941.54 6109.66 75.17 o 2 7 0 1819.04 1875.30 33.83 o 3 7 0 6.99 5.22 9.16 o 4 7 0 1894.97 1784.62 28.86 o 5 7 0 1011.82 1145.13 22.45 o 6 7 0 1960.24 2085.89 48.46 o 7 7 0 269.37 253.45 21.22 o 8 7 0 889.02 1008.77 38.41 o 9 7 0 107.10 105.23 23.59 o 10 7 0 102.60 119.56 26.71 o 11 7 0 14.26 11.56 27.70 o -11 8 0 4.40 -2.92 21.40 o -10 8 0 149.53 210.02 20.76 o -9 8 0 115.10 108.17 24.59 o -8 8 0 116.00 164.89 16.86 o -7 8 0 154.74 200.78 17.29 o -6 8 0 19.42 43.92 13.77 o -5 8 0 150.89 211.08 13.56 o -4 8 0 56.69 98.17 11.15 o -3 8 0 77.44 92.70 10.04 o -2 8 0 74.56 146.10 12.44 o -1 8 0 8382.23 8010.27 120.08 o 0 8 0 749.60 728.42 17.00 o 1 8 0 238.55 319.59 35.19 o 2 8 0 251.13 227.68 9.29 o 3 8 0 1685.36 1642.26 33.03 o 4 8 0 1.62 -9.92 11.64 o 5 8 0 21.11 26.73 12.64 o 6 8 0 127.27 110.85 27.06 o 7 8 0 381.11 331.87 38.88 o 8 8 0 109.88 121.43 23.44 o 9 8 0 334.29 290.54 27.33 o 10 8 0 97.08 53.95 27.71 o 11 8 0 43.54 50.29 44.01 o -11 9 0 55.14 19.47 21.34 o -10 9 0 1.32 -18.78 25.09 o -9 9 0 34.26 35.23 18.36 o -8 9 0 849.34 830.96 26.17 o -7 9 0 277.04 332.68 17.18 o -6 9 0 628.24 629.28 21.54 o -5 9 0 1381.56 1381.35 29.07 o -4 9 0 2.15 8.43 11.17 o -3 9 0 1.23 -2.58 10.32 o -2 9 0 833.62 880.38 20.25 o -1 9 0 2426.03 2244.32 41.23 o 0 9 0 885.37 952.87 24.08 o 1 9 0 2443.18 2320.20 41.88 o 2 9 0 2355.37 2292.95 42.01 o 3 9 0 2297.25 2195.53 41.09 o 4 9 0 93.74 88.65 14.05 o 5 9 0 2332.93 2559.94 48.26 o 6 9 0 501.51 549.77 43.10 o 7 9 0 111.77 120.72 22.91 o 8 9 0 206.29 228.91 25.68 o 9 9 0 288.52 291.91 29.23 o 10 9 0 26.39 24.44 28.86 o -10 10 0 46.37 53.49 19.21 o -9 10 0 21.72 20.24 18.38 o -8 10 0 2.94 4.95 16.44 o -7 10 0 1.04 -2.92 14.83 o -6 10 0 1114.16 1049.06 29.08 o -5 10 0 1565.75 1737.08 31.73 o -4 10 0 97.05 79.15 11.46 o -3 10 0 1126.76 1116.15 22.91 o -2 10 0 780.20 685.63 17.47 o -1 10 0 254.71 309.92 15.81 o 0 10 0 375.13 386.37 27.09 o 1 10 0 2505.03 2506.84 46.46 o 2 10 0 3042.35 2931.93 52.26 o 3 10 0 884.94 869.77 25.97 o 4 10 0 1081.58 1176.63 29.79 o 5 10 0 2280.12 2293.78 45.63 o 6 10 0 634.72 725.94 37.08 o 7 10 0 8.97 6.43 22.99 o 8 10 0 265.76 274.05 28.25 o 9 10 0 42.67 40.21 28.35 o 10 10 0 41.87 19.67 29.88 o -10 11 0 1.51 31.19 37.29 o -9 11 0 80.16 150.06 29.91 o -8 11 0 24.80 52.81 26.08 o -7 11 0 1.94 20.76 23.72 o -6 11 0 10.45 20.26 20.83 o -5 11 0 3.35 30.75 19.87 o -4 11 0 2450.05 2494.53 50.49 o -3 11 0 1857.31 1801.03 40.42 o -2 11 0 167.86 179.79 17.17 o -1 11 0 1064.41 1035.37 43.83 o 0 11 0 87.79 68.39 15.10 o 1 11 0 2205.63 2139.74 33.57 o 2 11 0 144.64 152.11 15.78 o 3 11 0 281.04 328.11 18.04 o 4 11 0 295.66 296.04 18.94 o 5 11 0 338.22 357.15 25.32 o 6 11 0 142.84 170.72 24.72 o 7 11 0 130.94 140.25 26.61 o 8 11 0 45.57 42.10 27.62 o 9 11 0 4.40 -14.88 28.13 o -9 12 0 0.15 3.24 30.41 o -8 12 0 15.83 24.84 28.01 o -7 12 0 281.79 263.38 27.33 o -6 12 0 76.95 68.45 29.04 o -5 12 0 37.19 50.09 21.37 o -4 12 0 12.47 53.43 19.93 o -3 12 0 76.08 82.25 18.91 o -2 12 0 1422.19 1497.44 36.61 o -1 12 0 43.06 39.24 17.13 o 0 12 0 60.09 58.24 16.74 o 1 12 0 91.57 91.72 16.89 o 2 12 0 202.58 198.54 18.10 o 3 12 0 243.73 252.56 19.22 o 4 12 0 26.52 32.52 21.40 o 5 12 0 11.44 23.70 19.98 o 6 12 0 0.77 -0.72 24.62 o 7 12 0 148.10 171.83 29.59 o 8 12 0 16.25 23.94 48.85 o 9 12 0 30.86 19.43 44.51 o -8 13 0 124.51 103.73 30.50 o -7 13 0 18.46 57.65 27.58 o -6 13 0 45.51 88.99 26.31 o -5 13 0 11.45 15.48 23.18 o -4 13 0 3.40 24.18 21.66 o -3 13 0 58.41 34.57 20.71 o -2 13 0 231.19 256.04 21.92 o -1 13 0 14.49 33.53 18.51 o 0 13 0 126.11 119.20 18.57 o 1 13 0 148.20 148.41 19.28 o 2 13 0 642.38 668.44 29.19 o 3 13 0 12.58 11.74 19.12 o 4 13 0 185.49 220.79 21.84 o 5 13 0 367.71 437.85 43.71 o 6 13 0 276.04 248.80 30.28 o 7 13 0 22.22 -7.33 29.35 o 8 13 0 50.28 81.64 41.60 o -7 14 0 1.76 2.36 30.63 o -6 14 0 104.74 131.29 28.89 o -5 14 0 11.74 8.87 25.59 o -4 14 0 270.72 287.19 27.25 o -3 14 0 48.46 70.35 23.50 o -2 14 0 116.34 138.63 22.81 o -1 14 0 31.15 45.25 20.48 o 0 14 0 160.97 174.61 21.32 o 1 14 0 157.77 172.37 21.62 o 2 14 0 1.93 -1.27 20.22 o 3 14 0 39.61 48.24 21.31 o 4 14 0 260.16 286.06 29.87 o 5 14 0 33.43 56.76 28.95 o 6 14 0 1.23 -29.78 29.78 o 7 14 0 13.93 -11.23 45.30 o -6 15 0 163.20 243.88 53.54 o -5 15 0 2.83 35.39 34.03 o -4 15 0 10.49 22.92 27.21 o -3 15 0 0.62 27.35 25.55 o -2 15 0 579.92 623.81 39.32 o -1 15 0 100.95 103.37 24.40 o 0 15 0 90.69 93.41 23.80 o 1 15 0 214.22 236.24 25.50 o 2 15 0 289.53 315.80 29.63 o 3 15 0 79.30 103.76 24.53 o 4 15 0 3.28 28.19 33.33 o 5 15 0 4.56 14.52 31.15 o -4 16 0 249.82 226.26 40.47 o -3 16 0 26.97 60.05 28.37 o -2 16 0 1.87 19.81 27.20 o -1 16 0 1.35 2.76 26.51 o 0 16 0 358.15 339.32 29.09 o 1 16 0 0.06 21.60 25.40 o 2 16 0 11.71 11.26 24.88 o 3 16 0 186.29 247.24 28.46 o -2 -16 1 0.96 0.05 27.17 o -1 -16 1 176.42 223.37 29.10 o 0 -16 1 69.13 129.24 27.90 o 1 -16 1 266.55 233.71 30.70 o 2 -16 1 0.67 -18.51 28.57 o -4 -15 1 7.58 39.09 29.98 o -3 -15 1 223.23 207.53 26.93 o -2 -15 1 91.95 67.89 25.32 o -1 -15 1 183.90 177.29 25.57 o 0 -15 1 6.91 -16.14 24.31 o 1 -15 1 22.70 22.43 25.21 o 2 -15 1 79.51 95.24 26.31 o 3 -15 1 104.77 141.43 27.87 o 4 -15 1 0.67 19.82 38.76 o 5 -15 1 212.63 247.77 32.58 o -6 -14 1 9.52 -13.53 31.56 o -5 -14 1 129.96 124.95 30.92 o -4 -14 1 355.32 415.21 33.93 o -3 -14 1 16.42 24.00 22.90 o -2 -14 1 41.00 11.75 21.53 o -1 -14 1 262.14 259.85 23.83 o 0 -14 1 363.47 405.61 25.47 o 1 -14 1 60.90 82.22 23.11 o 2 -14 1 54.79 35.08 23.07 o 3 -14 1 10.46 67.26 24.41 o 4 -14 1 251.48 327.78 46.82 o 5 -14 1 83.40 80.50 27.51 o 6 -14 1 20.75 85.27 29.22 o -7 -13 1 82.55 51.02 31.84 o -6 -13 1 3.50 -28.68 28.68 o -5 -13 1 9.07 -13.23 27.43 o -4 -13 1 0.57 -4.99 21.01 o -3 -13 1 43.71 56.02 20.37 o -2 -13 1 127.63 130.93 20.65 o -1 -13 1 55.07 56.76 18.99 o 0 -13 1 16.12 36.00 18.47 o 1 -13 1 139.20 126.12 20.31 o 2 -13 1 212.74 247.48 22.45 o 3 -13 1 50.58 79.20 21.57 o 4 -13 1 339.31 428.25 27.45 o 5 -13 1 160.36 142.62 26.35 o 6 -13 1 146.97 184.76 28.19 o 7 -13 1 326.16 340.55 32.35 o 8 -13 1 3.27 -4.63 31.42 o -8 -12 1 108.88 90.64 32.16 o -7 -12 1 34.18 0.14 28.76 o -6 -12 1 281.89 341.80 30.25 o -5 -12 1 52.21 93.22 39.04 o -4 -12 1 1.55 2.16 18.83 o -3 -12 1 13.24 -4.27 17.19 o -2 -12 1 244.04 251.88 19.75 o -1 -12 1 430.07 438.14 20.98 o 0 -12 1 175.09 218.07 18.73 o 1 -12 1 202.35 206.29 18.47 o 2 -12 1 346.91 330.05 20.99 o 3 -12 1 124.38 104.50 19.42 o 4 -12 1 0.54 16.80 20.19 o 5 -12 1 2.93 55.01 22.67 o 6 -12 1 762.41 901.42 48.20 o 7 -12 1 363.25 283.59 29.77 o 8 -12 1 2.90 55.15 30.03 o 9 -12 1 218.70 238.65 50.83 o -9 -11 1 1.24 -31.06 31.06 o -8 -11 1 347.31 297.67 45.07 o -7 -11 1 22.60 13.08 27.32 o -6 -11 1 77.10 86.20 25.57 o -5 -11 1 360.94 392.23 30.53 o -4 -11 1 2213.62 2382.27 47.73 o -3 -11 1 21.53 5.87 15.91 o -2 -11 1 117.28 114.29 20.35 o -1 -11 1 25.56 2.92 14.52 o 0 -11 1 3934.12 3948.64 78.68 o 1 -11 1 7.30 38.81 15.60 o 2 -11 1 646.26 699.99 33.51 o 3 -11 1 1238.29 1170.46 33.13 o 4 -11 1 1318.47 1243.25 35.57 o 5 -11 1 348.60 392.34 23.25 o 6 -11 1 42.00 104.60 22.66 o 7 -11 1 6.26 6.84 25.51 o 8 -11 1 536.83 466.33 31.30 o 9 -11 1 75.20 115.60 30.48 o -10 -10 1 36.53 25.19 38.27 o -9 -10 1 91.70 81.06 37.98 o -8 -10 1 348.68 364.31 30.73 o -7 -10 1 97.77 104.58 25.39 o -6 -10 1 554.85 562.99 54.63 o -5 -10 1 125.71 145.53 17.48 o -4 -10 1 299.18 342.84 18.93 o -3 -10 1 10.87 0.96 14.14 o -2 -10 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