#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210048.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_2210048_Fobs loop_ _publ_author_name 'Wang, Xin-Qiang' 'Yu, Wen-Tao' 'Xu, Dong' 'Geng, Yan-Ling' _publ_section_title ; Poly[[\m-aqua-tetra-\m-thiocyanato-manganese(II)mercury(II)] sulfolane solvate] ; _journal_coeditor_code AT2066 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2249 _journal_page_last m2251 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.034 _cell_angle_gamma 90.000 _cell_length_a 8.6605 _cell_length_b 17.1620 _cell_length_c 12.1745 _exptl_crystal_F_000 1180.00 _reflns_d_resolution_high 0.7966 _[local]_cod_data_source_file at2066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0525 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 474.19 _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+1/2, -z+1/2' '-x, -y, -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 224860.20 209560.42 939.21 o 4 0 0 160762.56 158196.11 1042.41 o 6 0 0 47784.57 44321.34 666.13 o 8 0 0 24781.38 24177.09 613.60 o 10 0 0 3920.69 4337.34 392.73 o 1 1 0 39435.85 39522.26 285.21 o 2 1 0 1744.00 1831.79 66.17 o 3 1 0 21934.11 21453.03 659.63 o 4 1 0 5106.13 5168.21 141.73 o 5 1 0 15379.99 14757.32 241.65 o 6 1 0 2323.43 2119.04 144.39 o 7 1 0 3068.72 2940.38 186.61 o 8 1 0 1638.93 1530.89 169.47 o 9 1 0 2128.47 1687.41 214.70 o 10 1 0 580.59 711.07 171.55 o 0 2 0 2791.93 3134.85 72.10 o 1 2 0 340.47 350.17 35.70 o 2 2 0 331.88 353.65 70.01 o 3 2 0 57.06 56.24 74.27 o 4 2 0 7747.93 8448.21 239.08 o 5 2 0 3842.44 4346.11 216.80 o 6 2 0 577.61 700.54 165.94 o 7 2 0 1253.44 1208.52 191.31 o 8 2 0 1722.07 2204.02 233.26 o 9 2 0 1626.90 1514.72 306.84 o 10 2 0 439.90 385.84 282.71 o 1 3 0 105466.40 102181.15 1968.93 o 2 3 0 1999.36 2436.09 110.96 o 3 3 0 45045.75 43771.29 475.87 o 4 3 0 609.07 581.70 116.92 o 5 3 0 37559.81 37709.27 564.34 o 6 3 0 1164.58 1113.30 160.28 o 7 3 0 9329.40 10027.17 363.39 o 8 3 0 792.91 704.90 220.78 o 9 3 0 10469.71 10173.64 482.38 o 10 3 0 232.49 428.32 222.81 o 0 4 0 41559.23 44851.93 373.63 o 1 4 0 807.42 810.84 58.48 o 2 4 0 22510.79 22482.05 311.18 o 3 4 0 340.16 302.29 90.90 o 4 4 0 36536.09 36616.09 502.16 o 5 4 0 169.05 253.83 137.73 o 6 4 0 1942.20 2206.25 223.30 o 7 4 0 167.06 239.39 181.71 o 8 4 0 5077.08 5171.14 326.00 o 9 4 0 378.50 167.31 263.23 o 10 4 0 745.14 1038.78 269.07 o 1 5 0 7705.85 7804.95 132.96 o 2 5 0 9.67 -72.10 72.10 o 3 5 0 1483.50 1635.43 126.53 o 4 5 0 397.29 431.40 122.64 o 5 5 0 59.63 -99.50 147.80 o 6 5 0 285.29 284.15 171.64 o 7 5 0 191.56 87.97 227.86 o 8 5 0 592.98 854.07 274.11 o 9 5 0 183.36 89.41 275.44 o 10 5 0 40.78 -237.92 237.92 o 0 6 0 117615.78 117677.46 770.64 o 1 6 0 508.23 397.83 61.97 o 2 6 0 5528.62 5371.96 184.49 o 3 6 0 167.06 -33.17 85.82 o 4 6 0 29143.09 27946.33 473.16 o 5 6 0 1547.64 1405.08 213.83 o 6 6 0 7228.76 7888.77 353.29 o 7 6 0 476.15 258.22 168.06 o 8 6 0 7906.88 7660.35 409.60 o 9 6 0 584.74 711.20 287.80 o 10 6 0 1024.12 718.64 297.27 o 1 7 0 20662.72 19331.60 232.56 o 2 7 0 20.20 137.70 96.61 o 3 7 0 14720.58 14809.03 332.91 o 4 7 0 405.27 423.44 138.50 o 5 7 0 18131.36 18881.37 449.71 o 6 7 0 49.11 107.43 160.78 o 7 7 0 5907.63 7146.97 362.61 o 8 7 0 96.56 3.61 216.30 o 9 7 0 2826.01 2759.81 335.31 o 10 7 0 21.71 -155.00 155.00 o 0 8 0 866.27 966.18 116.26 o 1 8 0 1.62 8.25 58.04 o 2 8 0 105.59 -33.17 100.23 o 3 8 0 476.58 283.53 163.05 o 4 8 0 1162.14 1383.49 179.80 o 5 8 0 178.28 43.27 156.48 o 6 8 0 39.99 -140.59 178.80 o 7 8 0 552.63 320.27 197.64 o 8 8 0 17.85 352.54 209.08 o 9 8 0 48.57 190.34 260.99 o 10 8 0 13.49 -211.24 246.56 o 1 9 0 27211.86 26697.60 693.69 o 2 9 0 163.28 -69.95 135.57 o 3 9 0 16403.87 16326.97 382.72 o 4 9 0 87.44 -49.03 190.35 o 5 9 0 18378.96 19077.32 498.30 o 6 9 0 28.89 -51.19 168.70 o 7 9 0 3155.79 3201.91 307.32 o 8 9 0 9.08 2.16 229.26 o 9 9 0 3471.06 3891.04 398.36 o 0 10 0 16944.01 17736.41 383.65 o 1 10 0 1007.54 867.16 124.83 o 2 10 0 7040.97 7087.79 267.20 o 3 10 0 1097.97 1293.06 166.78 o 4 10 0 20596.31 19791.25 486.73 o 5 10 0 360.92 340.42 222.14 o 6 10 0 2459.70 2056.87 260.90 o 7 10 0 164.49 55.52 189.64 o 8 10 0 3792.61 4268.79 339.94 o 9 10 0 448.43 556.04 288.48 o 1 11 0 2672.81 2802.04 152.89 o 2 11 0 211.85 312.25 137.74 o 3 11 0 2358.50 2576.85 246.55 o 4 11 0 47.55 -155.73 155.73 o 5 11 0 3262.86 3435.46 259.70 o 6 11 0 96.55 228.56 165.83 o 7 11 0 167.32 210.55 294.91 o 8 11 0 5.93 423.19 219.17 o 9 11 0 263.40 445.63 258.15 o 0 12 0 16569.60 16436.44 410.69 o 1 12 0 373.76 441.36 123.71 o 2 12 0 1393.66 1530.25 192.82 o 3 12 0 273.78 170.92 165.87 o 4 12 0 8862.82 8869.69 370.45 o 5 12 0 19.31 -85.79 160.05 o 6 12 0 1749.63 1742.47 268.63 o 7 12 0 28.10 72.10 210.52 o 8 12 0 1557.03 2029.86 326.28 o 9 12 0 7.63 172.31 273.96 o 1 13 0 5358.90 4926.03 200.48 o 2 13 0 308.16 326.70 160.83 o 3 13 0 4348.20 4506.79 294.80 o 4 13 0 739.70 916.29 255.41 o 5 13 0 4427.64 5091.21 353.31 o 6 13 0 157.59 -20.91 190.36 o 7 13 0 1681.85 2059.05 292.40 o 8 13 0 170.29 485.98 286.97 o 0 14 0 2406.52 2386.14 235.65 o 1 14 0 255.57 12.34 111.40 o 2 14 0 2601.57 2910.55 281.22 o 3 14 0 72.56 -69.94 177.36 o 4 14 0 2078.89 2022.00 273.79 o 5 14 0 849.51 904.77 214.29 o 6 14 0 544.30 980.22 224.32 o 7 14 0 51.73 -119.68 171.59 o 8 14 0 17.58 -62.00 269.64 o 1 15 0 10872.53 10231.31 292.98 o 2 15 0 34.44 -136.26 156.45 o 3 15 0 7971.57 8347.65 414.11 o 4 15 0 34.54 162.22 207.64 o 5 15 0 5751.07 6917.85 421.72 o 6 15 0 40.85 -204.75 204.75 o 7 15 0 949.38 740.25 261.18 o 0 16 0 19104.63 19788.68 559.56 o 1 16 0 190.34 295.11 129.87 o 2 16 0 11017.51 12192.06 447.29 o 3 16 0 191.12 143.49 247.33 o 4 16 0 14317.12 15726.98 568.01 o 5 16 0 34.17 12.26 221.33 o 6 16 0 2805.08 3159.15 375.02 o 7 16 0 343.96 124.03 310.09 o 1 17 0 3.85 140.01 207.63 o 2 17 0 274.04 144.94 168.74 o 3 17 0 36.80 171.59 214.13 o 4 17 0 99.96 293.45 233.60 o 5 17 0 62.10 -183.85 257.39 o 6 17 0 257.19 382.18 210.56 o 0 18 0 8269.92 8346.30 419.75 o 1 18 0 58.02 -52.97 164.63 o 2 18 0 3782.25 3343.84 346.46 o 3 18 0 71.97 3.60 198.27 o 4 18 0 5155.80 5277.22 456.12 o 5 18 0 36.77 45.42 194.66 o 1 19 0 9411.25 9280.77 337.68 o 2 19 0 5.39 -2.16 242.96 o 3 19 0 5859.70 5499.50 394.06 o 4 19 0 23.25 -213.40 213.40 o 5 19 0 4812.27 4341.66 408.12 o 0 20 0 267.91 476.64 228.59 o 1 20 0 0.67 -89.11 155.46 o 2 20 0 101.08 518.40 303.54 o 3 20 0 2.74 -82.91 260.26 o 4 20 0 155.30 40.38 235.05 o 1 21 0 1518.49 1180.95 223.26 o 2 21 0 10.04 -191.77 191.77 o -9 0 1 8401.70 8766.05 467.03 o -7 0 1 12344.19 12179.07 409.23 o -5 0 1 29126.05 26959.73 448.29 o -3 0 1 36183.48 33935.81 380.31 o -1 0 1 66141.73 65986.24 1004.22 o 1 0 1 52770.76 55090.61 226.36 o 3 0 1 76980.27 79378.79 618.39 o 5 0 1 30982.99 30544.10 497.51 o 7 0 1 7042.44 6609.24 326.94 o 9 0 1 3821.66 3784.02 350.12 o -10 1 1 213.05 28.39 164.12 o -9 1 1 7.24 96.70 210.88 o -8 1 1 786.76 742.66 165.96 o -7 1 1 614.06 731.53 308.41 o -6 1 1 187.19 -4.85 108.40 o -5 1 1 5.55 -74.39 74.39 o -4 1 1 13144.29 13325.14 199.17 o -3 1 1 2278.60 2711.10 86.36 o -2 1 1 2577.92 2347.02 71.49 o -1 1 1 383.02 329.77 21.55 o 0 1 1 5304.07 3282.00 777.00 o 1 1 1 624.97 652.38 24.63 o 2 1 1 21363.10 21163.16 403.91 o 3 1 1 241.58 218.43 60.29 o 4 1 1 15011.87 15141.63 379.55 o 5 1 1 183.01 252.77 81.00 o 6 1 1 3375.99 2954.16 160.24 o 7 1 1 187.46 113.53 137.33 o 8 1 1 2706.82 2316.60 193.44 o 9 1 1 616.41 596.46 175.34 o 10 1 1 806.16 851.75 192.62 o -10 2 1 5.48 64.16 178.07 o -9 2 1 950.15 1114.79 230.90 o -8 2 1 12.88 -90.12 161.49 o -7 2 1 1704.68 1858.46 214.52 o -6 2 1 114.08 55.52 116.81 o -5 2 1 11277.30 11860.01 306.38 o -4 2 1 72.37 240.83 113.20 o -3 2 1 17581.96 18466.07 287.25 o -2 2 1 21187.88 21119.31 265.16 o -1 2 1 20581.96 21069.45 397.36 o 0 2 1 97.25 109.94 27.32 o 1 2 1 15644.62 15461.46 380.87 o 2 2 1 18003.90 16965.22 238.16 o 3 2 1 9170.53 9602.31 211.24 o 4 2 1 112.89 302.14 99.51 o 5 2 1 10264.34 11162.72 295.64 o 6 2 1 2864.41 2767.49 225.02 o 7 2 1 5319.94 5408.00 311.80 o 8 2 1 599.19 725.69 211.36 o 9 2 1 1350.15 1756.14 317.59 o 10 2 1 136.83 650.36 323.74 o -10 3 1 1796.98 1656.25 307.57 o -9 3 1 471.77 602.96 237.29 o -8 3 1 10521.62 9932.30 411.48 o -7 3 1 1482.61 1770.60 249.13 o -6 3 1 13074.72 12607.72 364.83 o -5 3 1 1511.60 1749.96 170.52 o -4 3 1 32807.03 32669.25 452.29 o -3 3 1 1942.09 1886.09 123.81 o -2 3 1 9741.34 10794.13 206.01 o -1 3 1 6037.82 6486.95 102.21 o 0 3 1 78470.59 80849.33 464.28 o 1 3 1 2169.05 2364.47 70.41 o 2 3 1 28510.79 27489.51 318.01 o 3 3 1 118.32 45.43 95.19 o 4 3 1 31898.04 31548.25 453.69 o 5 3 1 26.21 -68.49 112.47 o 6 3 1 9698.38 9235.13 331.21 o 7 3 1 6.26 50.47 182.40 o 8 3 1 4126.28 4594.76 330.06 o 9 3 1 1.25 23.79 185.28 o 10 3 1 1549.78 1784.39 324.11 o -10 4 1 173.92 186.03 241.55 o -9 4 1 495.88 405.34 227.92 o -8 4 1 195.25 346.84 165.85 o -7 4 1 371.97 558.23 182.47 o -6 4 1 32.83 111.75 191.78 o -5 4 1 3842.53 3964.92 229.05 o -4 4 1 1712.79 1832.85 140.27 o -3 4 1 602.44 717.50 109.72 o -2 4 1 13.09 107.42 68.49 o -1 4 1 392.64 430.00 52.06 o 0 4 1 34462.56 35338.34 274.74 o 1 4 1 5818.88 5527.97 107.45 o 2 4 1 4158.81 4226.37 147.17 o 3 4 1 1973.16 2088.99 133.19 o 4 4 1 19911.59 20503.57 384.91 o 5 4 1 2805.56 2918.25 203.38 o 6 4 1 1200.31 1522.67 218.04 o 7 4 1 3607.32 3846.51 275.01 o 8 4 1 3618.01 3439.91 290.10 o 9 4 1 687.35 1109.47 263.30 o 10 4 1 327.11 226.43 316.58 o -10 5 1 585.74 2.89 287.07 o -9 5 1 47.92 185.29 225.66 o -8 5 1 1027.78 1030.50 259.07 o -7 5 1 294.87 475.25 175.96 o -6 5 1 1941.90 2101.32 213.89 o -5 5 1 155.76 -17.31 177.39 o -4 5 1 31016.63 32531.13 488.29 o -3 5 1 153.98 236.54 89.42 o -2 5 1 25756.90 26311.66 361.38 o -1 5 1 13806.28 15005.43 176.47 o 0 5 1 10110.57 10330.50 333.33 o 1 5 1 2565.23 2629.05 87.21 o 2 5 1 13761.16 13001.28 262.34 o 3 5 1 774.39 755.21 120.57 o 4 5 1 8730.64 8708.89 276.26 o 5 5 1 2303.18 2304.79 211.17 o 6 5 1 2871.60 3021.56 229.31 o 7 5 1 17.43 79.30 182.40 o 8 5 1 1442.40 1292.96 256.28 o 9 5 1 749.28 697.60 282.79 o 10 5 1 550.88 694.57 315.91 o -10 6 1 47.91 -178.80 227.10 o -9 6 1 6685.26 6760.31 450.98 o -8 6 1 415.14 99.53 272.62 o -7 6 1 11148.87 10612.37 411.25 o -6 6 1 3.38 32.44 127.61 o -5 6 1 36072.09 36306.90 599.66 o -4 6 1 473.59 562.01 118.32 o -3 6 1 49730.75 50422.71 582.31 o -2 6 1 2360.40 2444.93 134.74 o -1 6 1 96853.02 97113.91 715.33 o 0 6 1 5116.07 5139.06 121.01 o 1 6 1 74539.80 75549.43 1323.16 o 2 6 1 151.47 61.30 118.99 o 3 6 1 44838.17 45817.57 549.02 o 4 6 1 544.17 583.72 169.56 o 5 6 1 22836.57 23357.06 481.61 o 6 6 1 37.96 12.98 126.17 o 7 6 1 8015.07 8318.64 404.12 o 8 6 1 24.21 200.43 186.73 o 9 6 1 3652.13 3108.21 360.14 o 10 6 1 54.97 59.12 262.43 o -10 7 1 966.58 705.61 274.89 o -9 7 1 402.23 642.57 256.02 o -8 7 1 5307.08 5369.48 404.96 o -7 7 1 1161.87 1268.89 228.08 o -6 7 1 5734.23 6217.92 330.85 o -5 7 1 24.25 19.47 136.26 o -4 7 1 27166.59 27743.96 489.44 o -3 7 1 628.77 793.85 155.16 o -2 7 1 22710.73 22363.18 373.77 o -1 7 1 1403.24 1458.89 111.70 o 0 7 1 33176.11 32193.09 296.80 o 1 7 1 660.83 654.80 93.49 o 2 7 1 26746.79 27359.97 415.52 o 3 7 1 3848.72 3731.54 195.86 o 4 7 1 18803.75 18432.81 400.30 o 5 7 1 7612.09 7771.05 315.12 o 6 7 1 4875.32 5311.59 302.98 o 7 7 1 1432.18 1565.23 232.47 o 8 7 1 4640.69 5001.25 389.50 o 9 7 1 2888.65 2784.50 346.17 o 10 7 1 1320.11 1031.28 378.88 o -10 8 1 753.00 542.46 274.12 o -9 8 1 202.03 -106.00 261.74 o -8 8 1 1699.92 1570.43 334.30 o -7 8 1 377.12 488.98 251.70 o -6 8 1 5905.30 6025.47 344.62 o -5 8 1 3751.41 3613.67 247.67 o -4 8 1 2253.39 1861.32 190.18 o -3 8 1 5844.91 6376.68 245.09 o -2 8 1 11769.08 12169.93 302.82 o -1 8 1 11341.16 11087.01 198.62 o 0 8 1 474.89 823.18 135.29 o 1 8 1 10531.19 10816.31 194.45 o 2 8 1 7901.03 7716.95 245.40 o 3 8 1 1271.47 1604.98 152.41 o 4 8 1 179.28 36.06 155.76 o 5 8 1 5071.12 4781.15 300.27 o 6 8 1 529.79 807.19 202.70 o 7 8 1 1973.93 1727.80 257.15 o 8 8 1 1539.75 1688.59 300.32 o 9 8 1 202.11 245.88 302.85 o 10 8 1 14.35 197.54 263.87 o -9 9 1 0.25 204.75 206.91 o -8 9 1 9634.15 9890.87 477.64 o -7 9 1 11.63 51.19 175.19 o -6 9 1 14863.19 14981.57 492.65 o -5 9 1 130.51 338.17 153.58 o -4 9 1 42720.81 42424.96 659.60 o -3 9 1 448.12 598.03 176.02 o -2 9 1 55766.36 56915.71 658.23 o -1 9 1 415.91 719.56 106.14 o 0 9 1 108815.76 110315.06 805.53 o 1 9 1 5473.22 5726.08 157.09 o 2 9 1 54413.89 52889.50 638.21 o 3 9 1 406.61 333.26 170.96 o 4 9 1 41245.96 39940.79 642.42 o 5 9 1 222.71 494.69 188.21 o 6 9 1 16606.45 16943.28 497.15 o 7 9 1 572.12 176.73 265.45 o 8 9 1 8306.84 8307.88 442.23 o 9 9 1 76.08 -13.70 271.09 o -9 10 1 3708.51 3617.53 370.21 o -8 10 1 570.42 588.57 263.27 o -7 10 1 7355.54 7567.48 405.01 o -6 10 1 377.09 297.86 180.30 o -5 10 1 24824.81 24245.29 563.38 o -4 10 1 76.47 136.27 126.90 o -3 10 1 33905.21 34762.25 584.44 o -2 10 1 418.21 603.78 134.17 o -1 10 1 51724.97 50768.23 589.76 o 0 10 1 1017.79 968.81 96.21 o 1 10 1 42266.59 41408.57 407.31 o 2 10 1 28.34 -111.03 131.22 o 3 10 1 27123.31 26543.81 502.01 o 4 10 1 3819.03 3708.73 246.96 o 5 10 1 9744.18 9426.26 370.11 o 6 10 1 655.06 499.22 209.93 o 7 10 1 6596.58 5895.30 367.73 o 8 10 1 1537.90 1889.90 256.99 o 9 10 1 2249.71 1323.13 334.39 o -9 11 1 269.78 782.38 250.22 o -8 11 1 92.22 489.56 261.00 o -7 11 1 1153.07 663.95 327.65 o -6 11 1 102.56 186.02 167.27 o -5 11 1 774.31 1344.92 217.18 o -4 11 1 250.39 98.08 165.14 o -3 11 1 914.17 1198.09 190.54 o -2 11 1 101.31 69.22 145.65 o -1 11 1 96.05 22.31 139.88 o 0 11 1 483.09 735.47 102.39 o 1 11 1 488.53 166.87 124.44 o 2 11 1 96.52 247.31 140.60 o 3 11 1 90.67 75.71 142.04 o 4 11 1 171.91 26.68 227.86 o 5 11 1 719.90 659.43 186.14 o 6 11 1 11.74 3.60 183.84 o 7 11 1 226.47 50.48 217.77 o 8 11 1 27.28 -250.17 250.17 o 9 11 1 779.68 566.28 336.88 o -9 12 1 2549.88 2886.52 368.40 o -8 12 1 27.58 -24.51 279.73 o -7 12 1 2516.24 2414.66 328.75 o -6 12 1 58.03 -134.82 208.36 o -5 12 1 6330.63 6401.85 339.54 o -4 12 1 1.06 147.07 156.44 o -3 12 1 10053.26 9989.38 361.69 o -2 12 1 175.18 191.09 162.97 o -1 12 1 17678.66 17310.27 306.30 o 0 12 1 1446.43 1266.58 125.33 o 1 12 1 14333.68 14059.30 285.98 o 2 12 1 131.78 352.60 160.07 o 3 12 1 12990.36 13140.46 411.14 o 4 12 1 3172.65 3364.48 274.89 o 5 12 1 7947.23 7799.08 377.86 o 6 12 1 972.21 1223.82 220.81 o 7 12 1 3925.79 4561.73 355.19 o 8 12 1 629.98 455.15 283.47 o -8 13 1 3102.32 3849.21 432.91 o 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