#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:27:36 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180784 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011507.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_2011507_Fobs loop_ _publ_author_name 'Wang, Xin-Qiang' 'Yu, Wen-Tao' 'Xu, Dong' 'Lu, Meng-Kai' 'Yuan, Duo-Rong' 'Liu, Jiu-Rong' 'Lu, Guang-Tian' _publ_section_title ; Polymeric diaquatetra-\m-thiocyanato-manganese(II)mercury(II) bis(N,N-dimethylacetamide) solvate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1305 _journal_page_last 1307 _journal_volume 56 _journal_year 2000 _space_group_IT_number 81 _symmetry_space_group_name_Hall 'P -4' _symmetry_space_group_name_H-M 'P -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.2436 _cell_length_b 12.2436 _cell_length_c 8.0708 _exptl_crystal_F_000 674.00 _reflns_d_resolution_high 0.7111 _cod_data_source_file gd1102MMTWDsup2.hkl _cod_data_source_block MMTWD #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0009 in P-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.71 _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' 'y, -x, -z' '-y, x, -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 1 0 9129.12 9323.92 150.50 o -1 2 0 1143.86 1119.46 24.54 o 0 2 0 21948.61 22189.75 194.12 o 1 2 0 499.27 532.94 11.00 o 2 2 0 46396.77 46668.99 547.14 o -2 3 0 2.37 13.82 9.73 o -1 3 0 6950.41 7077.23 377.08 o 0 3 0 159.54 147.40 8.67 o 1 3 0 252.75 303.95 21.36 o 2 3 0 275.22 270.31 16.58 o 3 3 0 12685.06 12112.93 314.03 o -3 4 0 325.93 308.63 20.67 o -2 4 0 27496.89 28702.21 478.60 o -1 4 0 378.05 382.33 12.13 o 0 4 0 7652.02 7433.44 155.00 o 1 4 0 277.85 294.72 29.44 o 2 4 0 47052.73 48097.00 661.84 o 3 4 0 681.53 695.11 27.35 o 4 4 0 53354.20 52516.14 806.03 o -4 5 0 368.38 430.39 26.90 o -3 5 0 5900.03 5759.63 245.71 o -2 5 0 52.22 46.72 14.60 o -1 5 0 2121.81 1986.83 51.30 o 0 5 0 106.63 98.90 9.45 o 1 5 0 386.16 375.99 13.91 o 2 5 0 64.61 43.22 14.02 o 3 5 0 8899.67 8641.85 312.72 o 4 5 0 431.26 383.53 27.49 o 5 5 0 4806.55 4881.62 165.10 o -5 6 0 517.42 505.19 32.56 o -4 6 0 18129.59 18447.91 478.02 o -3 6 0 22.84 63.64 17.13 o -2 6 0 27121.70 27202.89 530.31 o -1 6 0 556.18 527.47 17.37 o 0 6 0 21753.47 20941.70 528.39 o 1 6 0 10.82 17.40 21.80 o 2 6 0 25826.06 27349.84 545.10 o 3 6 0 277.63 340.18 24.74 o 4 6 0 15960.67 15129.94 460.05 o 5 6 0 93.24 94.02 21.22 o 6 6 0 16611.78 16297.22 503.65 o -6 7 0 10.31 16.54 23.35 o -5 7 0 904.93 816.15 41.97 o -4 7 0 217.44 180.93 23.95 o -3 7 0 1391.22 1384.36 52.63 o -2 7 0 10.08 10.12 15.57 o -1 7 0 7273.66 6859.54 306.49 o 0 7 0 6.36 2.64 25.20 o 1 7 0 4067.28 4156.27 138.00 o 2 7 0 116.24 120.90 20.05 o 3 7 0 583.15 500.66 30.82 o 4 7 0 9.74 -19.46 19.46 o 5 7 0 3586.74 3567.86 140.45 o 6 7 0 66.18 27.83 25.11 o 7 7 0 4244.20 4182.68 154.51 o -7 8 0 6.28 21.41 30.75 o -6 8 0 5585.79 5947.61 206.14 o -5 8 0 4.83 46.51 25.69 o -4 8 0 6996.37 7349.12 356.54 o -3 8 0 2.35 10.12 18.88 o -2 8 0 16589.55 16052.25 467.69 o -1 8 0 78.24 93.96 16.16 o 0 8 0 24485.94 23785.63 395.09 o 1 8 0 42.10 56.92 13.34 o 2 8 0 13796.32 13709.65 452.47 o 3 8 0 112.50 164.69 27.06 o 4 8 0 3300.06 3236.25 121.77 o 5 8 0 137.26 106.88 27.06 o 6 8 0 6556.30 6341.48 229.14 o 7 8 0 75.16 43.21 28.42 o 8 8 0 11099.88 11548.05 554.88 o -8 9 0 38.77 57.61 36.00 o -7 9 0 1690.91 1587.25 64.12 o -6 9 0 58.77 67.15 30.95 o -5 9 0 1211.17 1301.38 52.92 o -4 9 0 244.97 281.21 31.94 o -3 9 0 684.01 764.85 40.37 o -2 9 0 4.23 30.16 20.82 o -1 9 0 5107.12 5087.00 191.90 o 0 9 0 59.78 35.83 16.00 o 1 9 0 7491.58 6905.38 233.62 o 2 9 0 261.09 230.40 29.02 o 3 9 0 786.55 728.62 39.80 o 4 9 0 0.05 7.78 25.10 o 5 9 0 1522.81 1728.27 74.28 o 6 9 0 146.83 129.07 33.87 o 7 9 0 1120.82 1054.75 55.43 o 8 9 0 86.87 68.32 36.01 o 9 9 0 1224.69 1353.74 67.34 o -9 10 0 5.49 -0.19 39.11 o -8 10 0 4669.03 4915.75 180.05 o -7 10 0 14.47 -13.62 32.30 o -6 10 0 6108.45 6494.88 239.20 o -5 10 0 124.00 160.21 31.73 o -4 10 0 5127.13 5466.96 202.90 o -3 10 0 85.73 76.50 29.59 o -2 10 0 5722.43 5882.15 210.71 o -1 10 0 75.80 77.56 17.96 o 0 10 0 7978.92 8291.52 477.19 o 1 10 0 0.11 -16.03 16.03 o 2 10 0 10714.85 10412.87 434.81 o 3 10 0 3.63 7.78 25.69 o 4 10 0 8005.86 8594.80 294.20 o 5 10 0 6.43 0.00 28.41 o 6 10 0 5067.51 5495.66 197.16 o 7 10 0 0.09 9.73 29.38 o 8 10 0 5018.75 5147.67 213.49 o 9 10 0 1.61 9.92 37.95 o 10 10 0 2234.09 2318.20 91.72 o -10 11 0 12.00 -26.86 38.92 o -9 11 0 328.64 255.11 46.93 o -8 11 0 23.51 27.63 36.98 o -7 11 0 934.59 1000.11 60.85 o -6 11 0 0.09 37.75 32.11 o -5 11 0 2388.57 2573.05 92.41 o -4 11 0 10.49 24.71 32.50 o -3 11 0 2733.15 2818.84 112.31 o -2 11 0 91.84 71.44 26.86 o -1 11 0 166.37 196.62 23.05 o 0 11 0 32.22 -1.59 39.31 o 1 11 0 1367.33 1388.31 38.73 o 2 11 0 4.97 12.84 27.44 o 3 11 0 2191.19 2296.13 83.58 o 4 11 0 9.04 15.37 29.58 o 5 11 0 933.20 952.08 53.64 o 6 11 0 5.32 -16.54 31.72 o 7 11 0 709.38 721.03 53.02 o 8 11 0 8.43 19.65 34.83 o 9 11 0 852.46 848.10 64.14 o 10 11 0 31.85 19.27 41.45 o 11 11 0 671.60 687.49 64.89 o -11 12 0 1.94 39.89 45.73 o -10 12 0 1053.21 965.54 72.74 o -9 12 0 0.30 13.62 40.28 o -8 12 0 1385.06 1353.82 72.61 o -7 12 0 0.24 -1.36 33.28 o -6 12 0 2805.81 2889.94 98.32 o -5 12 0 41.24 83.10 35.23 o -4 12 0 7593.04 7501.14 270.30 o -3 12 0 0.14 52.93 69.08 o -1 12 0 0.02 21.54 20.38 o 0 12 0 2982.79 3199.58 170.98 o 1 12 0 15.24 35.87 26.66 o 2 12 0 4589.53 4964.83 177.55 o 3 12 0 16.93 33.08 29.77 o 4 12 0 7224.24 7600.76 279.18 o 5 12 0 27.26 42.81 32.69 o 6 12 0 2148.12 2193.86 82.53 o 7 12 0 20.98 52.15 37.56 o 8 12 0 1043.50 1025.92 67.87 o 9 12 0 12.80 17.32 38.14 o 10 12 0 1710.80 1819.45 93.35 o 11 12 0 48.05 71.03 64.03 o 12 12 0 1428.30 1274.64 88.59 o -11 13 0 331.87 391.00 62.90 o -10 13 0 9.65 3.50 44.17 o -9 13 0 416.21 349.60 58.82 o -8 13 0 1.18 -6.03 47.87 o -7 13 0 289.77 321.09 49.07 o -6 13 0 16.19 17.90 35.42 o -5 13 0 991.12 1102.32 65.73 o -4 13 0 13.41 13.23 33.67 o -3 13 0 738.92 815.40 53.22 o -2 13 0 38.30 80.18 34.06 o -1 13 0 718.66 735.09 35.90 o 0 13 0 31.49 -13.98 39.21 o 1 13 0 502.15 613.20 62.93 o 2 13 0 59.77 108.41 36.01 o 3 13 0 1702.05 1671.19 74.04 o 4 13 0 49.63 -8.56 33.47 o 5 13 0 1412.59 1494.77 72.82 o 6 13 0 84.01 79.61 39.71 o 7 13 0 468.24 476.66 54.35 o 8 13 0 2.25 38.34 40.48 o 9 13 0 209.97 253.86 53.54 o 10 13 0 18.51 -32.50 42.23 o 11 13 0 291.37 257.21 62.50 o -10 14 0 940.11 869.28 76.03 o -9 14 0 13.36 -37.17 45.93 o -8 14 0 1712.75 1911.67 91.19 o -7 14 0 58.64 60.72 43.01 o -6 14 0 1682.99 1751.12 85.14 o -5 14 0 1.12 19.07 43.20 o -4 14 0 2231.40 2295.44 93.08 o -3 14 0 8.59 10.12 36.78 o -2 14 0 3088.54 3241.88 96.20 o -1 14 0 3.90 69.45 29.87 o 0 14 0 2043.15 2198.07 72.34 o 1 14 0 2.56 -10.72 36.00 o 2 14 0 1305.96 1181.32 68.70 o 3 14 0 31.85 12.84 37.56 o 4 14 0 2611.88 2610.84 118.40 o 5 14 0 5.02 3.89 37.56 o 6 14 0 2180.27 2200.21 96.77 o 7 14 0 3.02 7.78 40.28 o 8 14 0 1318.09 1176.15 78.83 o 9 14 0 0.18 -14.79 44.95 o 10 14 0 803.68 750.16 74.65 o -8 15 0 7.06 -49.43 49.43 o -7 15 0 237.31 265.56 55.68 o -6 15 0 4.22 22.18 43.98 o -5 15 0 321.38 361.22 53.74 o -4 15 0 2.10 71.22 44.95 o -3 15 0 651.12 742.43 64.11 o -2 15 0 2.79 -37.75 37.75 o -1 15 0 1171.61 1303.77 107.00 o 0 15 0 1.62 9.52 27.19 o 1 15 0 528.46 559.84 40.91 o 2 15 0 5.78 40.67 38.14 o 3 15 0 123.00 122.24 39.90 o 4 15 0 3.02 45.93 43.01 o 5 15 0 349.17 396.87 59.20 o 6 15 0 51.05 18.68 46.90 o 7 15 0 645.51 588.24 66.25 o 8 15 0 3.79 4.28 45.93 o -6 16 0 779.43 746.43 71.91 o -5 16 0 1.38 26.47 50.01 o -4 16 0 502.46 388.80 60.39 o -3 16 0 6.14 -29.19 45.93 o -2 16 0 1646.40 1885.84 92.94 o -1 16 0 5.66 51.77 39.02 o 0 16 0 2395.60 2390.77 76.37 o 1 16 0 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