#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:50 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180938 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/18/2201800.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_2201800_Fobs loop_ _publ_author_name 'N\"ather, Christian' 'Wendland, Frank' 'Bensch, Wolfgang' _publ_section_title ; Twinned bis[tris(1,2-ethanediamine-\k^2^N,N')manganese(II)] pentaselenodiantimonate(III) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m119 _journal_page_last m121 _journal_volume 59 _journal_year 2003 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.928 _cell_angle_gamma 90.000 _cell_length_a 19.9092 _cell_length_b 9.0410 _cell_length_c 20.0147 _exptl_crystal_F_000 2104.00 _reflns_d_resolution_high 0.7824 _cod_data_source_file bt6239Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mn(en3) Sb2Se5 in P2/n (FW666)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 408.03 _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, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 4 0 0 4742.05 3371.86 243.55 o 6 0 0 14422.91 11389.92 495.57 o 8 0 0 60085.96 57680.85 2279.98 o 12 0 0 38910.12 38495.56 2254.66 o 14 0 0 5142.15 5168.04 104.60 o 16 0 0 664.12 674.42 91.70 o 18 0 0 7541.30 7537.25 459.07 o 20 0 0 12674.84 13668.66 742.41 o 22 0 0 5196.89 5709.80 136.21 o 24 0 0 5039.86 4887.16 265.86 o 0 1 0 13.25 135.65 65.70 o 1 1 0 712.25 587.14 81.85 o 2 1 0 1395.53 1263.53 46.07 o 3 1 0 481.01 419.25 46.65 o 4 1 0 50432.13 43662.73 883.76 o 5 1 0 16430.02 13026.91 158.96 o 6 1 0 16097.72 12496.20 72.47 o 7 1 0 276.75 195.63 54.15 o 8 1 0 31563.88 29917.08 456.15 o 9 1 0 529.93 503.86 51.09 o 10 1 0 1096.63 1054.14 64.36 o 11 1 0 613.60 532.40 60.96 o 12 1 0 7504.26 6963.74 162.05 o 13 1 0 982.50 931.15 66.66 o 14 1 0 10359.43 10355.27 246.96 o 15 1 0 2695.03 2473.68 97.69 o 16 1 0 3111.23 2941.05 66.73 o 17 1 0 145.39 118.71 75.03 o 18 1 0 10832.16 11349.80 601.38 o 19 1 0 90.50 113.99 76.34 o 20 1 0 2517.01 2286.37 77.34 o 21 1 0 34.21 34.70 75.64 o 22 1 0 2204.09 2348.32 139.87 o 23 1 0 65.53 52.80 84.53 o 24 1 0 6.66 193.86 99.40 o 1 2 0 10107.38 8744.15 111.99 o 2 2 0 45930.53 41203.30 192.59 o 3 2 0 18147.45 15578.03 299.73 o 4 2 0 55770.26 50981.04 1531.26 o 5 2 0 52512.24 46472.22 1015.45 o 6 2 0 78726.34 89271.68 338.32 o 7 2 0 18874.32 17928.49 227.67 o 8 2 0 23315.70 23007.02 384.56 o 9 2 0 15692.38 14912.17 238.91 o 11 2 0 205.76 135.66 48.21 o 12 2 0 726.29 752.24 67.45 o 13 2 0 86.25 137.49 59.04 o 14 2 0 472.09 413.02 58.85 o 15 2 0 22128.77 21437.53 393.83 o 16 2 0 2155.57 2229.51 94.76 o 17 2 0 9983.80 10165.84 379.99 o 18 2 0 620.46 640.22 71.75 o 19 2 0 2425.18 2441.34 146.39 o 20 2 0 1596.41 1893.16 170.87 o 21 2 0 34.47 18.16 84.41 o 22 2 0 554.62 633.97 82.45 o 23 2 0 230.96 361.99 117.15 o 0 3 0 1618.86 1635.45 154.73 o 1 3 0 7032.76 6298.08 69.59 o 2 3 0 1100.41 1088.85 48.74 o 3 3 0 22353.60 21501.43 776.02 o 4 3 0 17934.35 17152.05 324.04 o 5 3 0 55117.73 58894.63 1721.18 o 6 3 0 274.22 330.72 47.89 o 7 3 0 12246.78 11658.92 465.92 o 8 3 0 5766.55 5600.01 132.50 o 9 3 0 5471.68 5269.06 237.23 o 10 3 0 3740.01 3658.72 113.30 o 11 3 0 10214.67 10460.97 287.53 o 12 3 0 564.48 570.39 56.65 o 13 3 0 2710.43 2496.67 157.77 o 14 3 0 2918.62 2825.64 82.04 o 15 3 0 7122.34 6752.12 247.99 o 16 3 0 392.65 384.83 68.34 o 17 3 0 1411.65 1391.51 60.11 o 18 3 0 3166.15 3227.37 90.16 o 19 3 0 2983.89 2913.71 75.91 o 20 3 0 1996.01 1838.29 136.72 o 21 3 0 1325.26 1493.09 83.06 o 22 3 0 648.02 353.72 86.53 o 23 3 0 100.60 -13.36 141.88 o 0 4 0 65275.68 75740.39 352.17 o 1 4 0 18507.40 20228.98 229.26 o 2 4 0 27273.81 28408.91 273.86 o 3 4 0 8323.01 8313.76 78.94 o 4 4 0 56881.30 61626.68 967.97 o 5 4 0 33219.04 34029.66 927.14 o 6 4 0 75477.17 79720.00 1481.86 o 7 4 0 30744.58 30001.14 913.92 o 8 4 0 7453.30 7376.19 147.27 o 9 4 0 15003.41 14375.37 344.28 o 10 4 0 1828.65 2015.35 61.58 o 11 4 0 3106.99 3024.31 80.68 o 12 4 0 14458.58 14505.84 326.10 o 13 4 0 4700.06 4342.89 126.32 o 14 4 0 2652.96 2644.09 96.36 o 15 4 0 16247.39 16409.44 442.05 o 16 4 0 9727.57 9858.64 175.45 o 17 4 0 11764.86 11344.91 430.37 o 18 4 0 2404.86 2374.13 117.20 o 19 4 0 1892.99 1653.93 74.29 o 20 4 0 3932.47 3811.71 141.02 o 21 4 0 1915.60 1559.09 76.85 o 22 4 0 1252.63 1205.69 107.43 o 0 5 0 14620.13 16120.97 478.36 o 1 5 0 24978.76 26127.97 393.76 o 2 5 0 13938.55 13780.31 112.27 o 3 5 0 17991.71 17528.69 283.25 o 4 5 0 6959.61 7409.09 78.15 o 5 5 0 46111.09 51086.42 2003.48 o 6 5 0 12375.58 12205.45 303.51 o 7 5 0 17131.48 17425.68 506.26 o 8 5 0 7089.06 7087.25 145.86 o 9 5 0 14178.59 14463.72 429.91 o 10 5 0 5752.03 5853.05 124.61 o 11 5 0 13932.14 14157.43 418.15 o 12 5 0 984.99 978.73 89.33 o 13 5 0 6123.23 6353.75 272.27 o 14 5 0 312.48 349.07 78.31 o 15 5 0 2637.47 2662.02 160.03 o 16 5 0 9124.91 9268.91 233.52 o 17 5 0 5414.82 5363.12 275.69 o 18 5 0 833.92 828.70 97.33 o 19 5 0 5529.63 5398.91 173.42 o 20 5 0 2463.84 2355.90 197.25 o 21 5 0 3865.33 4054.96 158.72 o 0 6 0 768.00 710.89 123.08 o 1 6 0 6481.60 7146.28 211.28 o 2 6 0 10611.22 11584.39 109.47 o 3 6 0 10455.12 11373.51 198.17 o 4 6 0 2555.88 2628.20 93.09 o 5 6 0 8618.18 8949.48 237.34 o 6 6 0 8648.34 9071.57 338.48 o 7 6 0 8355.62 8449.79 221.40 o 8 6 0 5737.41 5477.34 137.74 o 9 6 0 5342.38 5539.45 255.49 o 10 6 0 3814.75 3925.94 181.89 o 11 6 0 2073.57 2359.07 140.92 o 12 6 0 6726.32 7022.13 248.14 o 13 6 0 9382.66 9023.81 434.08 o 14 6 0 594.37 596.21 68.85 o 15 6 0 5454.10 5231.55 367.53 o 16 6 0 1065.17 917.99 93.75 o 17 6 0 6678.61 6326.57 246.63 o 18 6 0 572.90 692.55 112.22 o 19 6 0 593.52 407.72 88.55 o 20 6 0 4115.87 3810.86 91.08 o 0 7 0 539.43 476.38 95.43 o 1 7 0 1359.08 1430.06 83.21 o 2 7 0 13929.78 14583.87 219.62 o 3 7 0 1517.86 1594.85 82.75 o 4 7 0 5870.62 6032.72 113.55 o 5 7 0 6505.90 7220.78 343.05 o 6 7 0 17046.40 17593.26 492.08 o 7 7 0 2610.20 2641.08 145.74 o 8 7 0 7472.75 7647.92 250.84 o 9 7 0 36.46 59.90 75.69 o 10 7 0 2009.25 1997.80 83.51 o 11 7 0 146.73 353.73 70.67 o 12 7 0 939.43 931.99 93.51 o 13 7 0 2314.18 2245.00 93.47 o 14 7 0 2364.52 2079.16 126.12 o 15 7 0 1035.50 1218.26 72.40 o 16 7 0 8165.22 7743.55 410.78 o 17 7 0 480.77 321.51 87.78 o 18 7 0 1764.17 1812.80 168.51 o 19 7 0 664.20 784.14 188.00 o 0 8 0 5518.40 6048.41 115.42 o 1 8 0 712.51 804.37 75.60 o 2 8 0 4868.88 4767.80 87.80 o 3 8 0 4608.34 4579.06 86.72 o 4 8 0 4882.72 5071.98 192.18 o 5 8 0 4316.92 4452.37 164.26 o 6 8 0 980.32 942.35 78.09 o 7 8 0 199.90 205.69 64.43 o 8 8 0 1196.36 1108.53 59.68 o 9 8 0 106.04 239.81 86.99 o 10 8 0 7101.02 7460.71 363.43 o 11 8 0 1917.42 2002.19 131.90 o 12 8 0 726.38 582.37 74.00 o 13 8 0 6458.27 6623.33 359.57 o 14 8 0 2361.73 2374.70 93.75 o 15 8 0 56.34 -22.69 99.97 o 16 8 0 580.87 516.64 100.58 o 17 8 0 589.27 294.56 99.29 o 0 9 0 1592.16 1632.22 106.72 o 1 9 0 18022.23 17188.25 281.64 o 2 9 0 2053.01 2257.67 128.43 o 3 9 0 3982.94 4004.76 139.06 o 4 9 0 1779.85 1909.34 156.68 o 5 9 0 3723.01 3566.10 137.69 o 6 9 0 4147.80 3985.03 159.22 o 7 9 0 2466.87 2767.43 95.03 o 8 9 0 361.68 333.74 84.17 o 9 9 0 8939.27 8692.29 163.06 o 10 9 0 639.44 719.51 97.26 o 11 9 0 7569.72 7467.62 373.03 o 12 9 0 969.34 1029.63 104.61 o 13 9 0 3730.38 3925.37 215.47 o 14 9 0 522.39 423.07 102.54 o 15 9 0 2465.38 2934.50 373.35 o 0 10 0 3875.53 4113.21 321.99 o 1 10 0 1692.54 1714.56 97.89 o 2 10 0 2483.84 2621.13 101.05 o 3 10 0 4679.57 4358.94 117.07 o 4 10 0 6244.73 6042.73 204.15 o 5 10 0 9929.51 9675.22 430.38 o 6 10 0 3631.21 3510.16 91.48 o 7 10 0 1783.73 1673.19 88.62 o 8 10 0 1468.81 1347.79 115.46 o 9 10 0 1116.96 1271.64 102.08 o 10 10 0 3460.33 3456.14 109.65 o 11 10 0 1309.78 1420.09 243.09 o 12 10 0 306.69 340.26 181.34 o 0 11 0 5923.21 5069.82 183.21 o 1 11 0 9712.63 8225.29 297.76 o 2 11 0 895.36 1101.89 118.86 o 3 11 0 572.92 463.09 139.22 o 4 11 0 340.51 199.51 105.20 o 5 11 0 196.31 160.23 104.76 o 6 11 0 9.84 -137.27 172.41 o -23 0 1 1676.80 1837.60 110.12 o -21 0 1 1752.46 1638.22 96.96 o -19 0 1 1899.23 2105.65 271.18 o -17 0 1 17739.70 19133.80 885.63 o -15 0 1 8098.84 8168.24 482.25 o -13 0 1 20237.52 19902.64 1322.16 o -11 0 1 4959.15 4707.38 334.96 o -9 0 1 1345.94 1142.06 80.10 o -7 0 1 33004.48 26265.76 624.43 o -3 0 1 25541.86 19846.54 164.28 o 5 0 1 10993.18 7489.22 388.02 o 9 0 1 6527.75 6107.66 363.32 o 11 0 1 722.02 706.57 64.48 o 13 0 1 5021.63 4972.47 340.00 o 15 0 1 1813.82 1593.20 222.97 o 17 0 1 12892.97 13523.34 794.74 o 19 0 1 525.67 432.77 121.98 o 21 0 1 1343.07 1321.34 210.24 o 23 0 1 215.78 249.75 145.72 o -24 1 1 349.48 604.44 128.02 o -23 1 1 1585.05 1649.97 157.84 o -22 1 1 27.80 20.07 82.96 o -21 1 1 1803.20 2115.48 112.59 o -20 1 1 53.40 76.23 83.54 o -19 1 1 782.64 704.23 97.68 o -18 1 1 2090.41 2375.76 109.96 o -17 1 1 3553.58 3707.19 78.69 o -16 1 1 6838.47 6586.72 153.07 o -15 1 1 48911.23 51102.79 1353.57 o -14 1 1 2429.60 2463.76 93.16 o -13 1 1 644.77 574.14 59.33 o -12 1 1 1111.82 1020.46 48.13 o -11 1 1 42331.59 40504.05 974.72 o -10 1 1 48.89 112.08 56.14 o -9 1 1 8646.13 7882.09 167.73 o -8 1 1 9960.62 8968.50 169.81 o -7 1 1 31225.34 29203.83 340.09 o -6 1 1 10900.70 8951.83 92.75 o -5 1 1 15630.08 12600.77 228.78 o -4 1 1 4626.63 3425.60 64.17 o -3 1 1 5247.85 3820.58 56.82 o -2 1 1 135.48 134.63 39.51 o 0 1 1 2658.85 2268.23 74.36 o 2 1 1 1914.14 1431.47 48.72 o 3 1 1 1747.19 1224.28 56.44 o 4 1 1 20472.54 16812.76 190.06 o 5 1 1 44410.39 37223.14 185.55 o 6 1 1 4362.53 3494.27 86.66 o 7 1 1 12370.60 11570.95 109.93 o 8 1 1 8238.12 8274.84 221.69 o 10 1 1 4119.19 3456.17 71.98 o 11 1 1 127459.58 129443.74 323.89 o 12 1 1 71.04 36.47 51.91 o 13 1 1 4941.42 5094.47 148.26 o 14 1 1 1221.24 1186.94 59.50 o 15 1 1 8072.30 7995.44 294.12 o 16 1 1 1490.72 1417.64 71.04 o 17 1 1 588.20 538.91 66.77 o 18 1 1 2234.33 2175.94 204.69 o 19 1 1 32081.91 34715.84 1299.16 o 20 1 1 19.60 -2.78 86.15 o 21 1 1 14105.63 14560.20 760.20 o 22 1 1 221.11 348.49 150.64 o 23 1 1 134.23 19.56 168.88 o -24 2 1 155.07 149.20 101.21 o -23 2 1 329.39 216.57 105.11 o -22 2 1 703.03 618.86 105.34 o -21 2 1 952.35 967.83 85.11 o -20 2 1 1240.68 1148.44 74.33 o -19 2 1 2246.43 2305.50 120.29 o -18 2 1 2125.87 2072.29 61.09 o -17 2 1 3193.66 3317.78 95.19 o -16 2 1 4530.59 4605.08 73.53 o -15 2 1 9747.54 9617.81 230.44 o -14 2 1 998.36 1041.36 59.77 o -13 2 1 6917.40 6893.92 75.67 o -12 2 1 2495.20 2381.96 84.48 o -11 2 1 349.32 306.10 49.11 o -10 2 1 5908.56 5406.95 76.74 o -9 2 1 483.52 563.68 53.03 o -8 2 1 31097.18 31230.30 394.09 o -7 2 1 42897.28 42282.98 1365.73 o -6 2 1 16046.63 15533.60 319.69 o -5 2 1 450.92 342.71 40.02 o -4 2 1 21258.70 17933.70 459.72 o -2 2 1 1178.21 898.70 58.92 o -1 2 1 311.08 279.92 59.85 o 0 2 1 9917.50 9302.06 148.97 o 1 2 1 1178.52 1162.38 64.20 o 2 2 1 20756.16 16845.13 301.68 o 3 2 1 34726.76 31945.20 753.39 o 4 2 1 24670.33 22178.07 534.24 o 5 2 1 302.60 363.80 35.24 o 6 2 1 27714.76 27492.06 550.54 o 7 2 1 58994.06 58775.60 1465.82 o 8 2 1 694.44 633.73 52.67 o 9 2 1 18922.82 18766.91 279.63 o 10 2 1 2209.37 2052.78 59.22 o 11 2 1 6330.08 6100.84 85.51 o 12 2 1 3666.24 3746.01 80.85 o 13 2 1 2230.98 2141.07 72.43 o 14 2 1 7126.42 6603.11 237.78 o 15 2 1 81.78 178.94 57.27 o 16 2 1 5199.33 5203.42 181.92 o 17 2 1 7764.80 7742.17 204.60 o 18 2 1 719.76 878.64 75.81 o 19 2 1 692.44 849.31 110.42 o 20 2 1 63.67 185.02 80.24 o 21 2 1 741.43 773.34 93.85 o 22 2 1 223.58 121.98 102.33 o 23 2 1 9.43 -33.75 91.89 o -23 3 1 764.02 738.97 142.52 o -22 3 1 952.09 978.73 74.57 o -21 3 1 2577.04 2400.71 121.36 o -20 3 1 237.53 39.28 72.01 o -19 3 1 4068.93 3794.33 86.30 o -18 3 1 5582.89 5354.87 158.29 o -17 3 1 1800.24 1769.51 61.01 o -16 3 1 35998.25 36484.07 949.97 o -15 3 1 12725.09 12215.09 350.11 o -14 3 1 4174.13 3881.05 129.12 o -13 3 1 17268.38 17403.17 550.72 o -12 3 1 9912.09 10286.00 306.45 o -11 3 1 766.44 733.41 44.50 o -10 3 1 2187.23 1958.08 53.03 o -9 3 1 14389.71 13998.76 364.44 o -8 3 1 34011.18 33459.24 705.71 o -7 3 1 3486.70 3597.86 79.91 o -6 3 1 68402.41 70822.53 1898.92 o -5 3 1 8831.17 8136.74 154.30 o -4 3 1 14428.03 14403.14 327.30 o -3 3 1 24907.24 22776.38 109.35 o -2 3 1 8653.84 7756.73 77.09 o -1 3 1 16107.46 16155.39 89.85 o 0 3 1 11200.95 10278.33 151.29 o 1 3 1 587.68 651.59 50.51 o 2 3 1 35867.17 33144.10 364.19 o 3 3 1 29421.36 30654.11 458.23 o 4 3 1 11024.25 10833.89 444.26 o 5 3 1 84147.38 85091.52 333.49 o 6 3 1 5255.24 5014.01 117.59 o 7 3 1 1455.05 1320.29 61.30 o 8 3 1 9007.55 9064.31 193.23 o 9 3 1 37954.32 37985.31 936.78 o 10 3 1 5186.75 4632.12 119.92 o 11 3 1 13237.42 13438.40 342.95 o 12 3 1 5782.47 5744.46 251.95 o 13 3 1 28767.23 28566.98 721.09 o 14 3 1 3535.80 3381.03 149.58 o 15 3 1 22396.05 23332.94 546.05 o 16 3 1 3280.00 3204.59 196.86 o 17 3 1 3191.58 3158.67 106.99 o 18 3 1 4665.92 4831.81 150.45 o 19 3 1 4792.47 4380.43 124.78 o 20 3 1 873.79 888.33 84.46 o 21 3 1 1016.36 916.87 65.43 o 22 3 1 4101.31 4184.61 199.27 o 23 3 1 3246.37 3260.85 134.04 o -23 4 1 313.36 208.35 133.21 o -22 4 1 5087.50 4702.47 192.90 o -21 4 1 671.92 673.78 75.63 o -20 4 1 8226.08 8026.31 275.58 o -19 4 1 151.10 223.43 61.90 o -18 4 1 11660.43 11312.04 374.74 o -17 4 1 1371.75 1288.40 79.00 o -16 4 1 1117.55 994.24 79.92 o -15 4 1 734.13 826.59 69.19 o -14 4 1 484.64 630.10 61.78 o -13 4 1 271.74 288.39 52.04 o -12 4 1 9927.30 9816.77 272.70 o -11 4 1 1288.23 1418.13 83.68 o -10 4 1 37037.59 38097.38 801.13 o -9 4 1 7836.37 7694.55 176.57 o -8 4 1 60525.86 60611.66 2453.25 o -7 4 1 1731.48 1647.74 80.39 o -6 4 1 14001.28 13905.97 289.78 o -5 4 1 6608.02 6631.24 216.20 o -4 4 1 11156.62 11899.46 358.31 o -3 4 1 464.32 553.43 70.49 o -2 4 1 9241.80 9276.25 86.58 o -1 4 1 4317.04 4431.96 81.32 o 0 4 1 44783.48 49425.03 486.03 o 1 4 1 10589.72 11409.57 194.00 o 2 4 1 99055.15 112838.71 1277.23 o 3 4 1 5079.25 5413.02 72.72 o 4 4 1 28478.98 29879.43 754.61 o 5 4 1 11353.86 11637.25 352.66 o 6 4 1 21107.11 20887.64 681.45 o 7 4 1 1329.39 1248.33 56.02 o 8 4 1 7.22 80.68 51.67 o 9 4 1 7717.24 7970.80 234.42 o 10 4 1 10391.38 10899.82 370.02 o 11 4 1 2026.92 2111.95 93.78 o 12 4 1 29731.59 30108.62 725.55 o 13 4 1 21.22 19.81 61.04 o 14 4 1 10306.93 10534.99 378.78 o 15 4 1 1221.10 1185.11 69.54 o 16 4 1 3899.66 3752.71 81.09 o 17 4 1 209.48 252.86 66.64 o 18 4 1 45.53 61.10 58.73 o 19 4 1 1729.61 1762.50 92.34 o 20 4 1 175.27 230.13 69.95 o 21 4 1 959.57 887.42 175.42 o 22 4 1 3138.89 3157.30 132.65 o -22 5 1 1767.78 1688.80 89.15 o -21 5 1 6174.38 5579.72 319.14 o -20 5 1 1735.75 1720.74 117.62 o -19 5 1 4134.93 3975.67 199.18 o -18 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