#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/84/2238469.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_2238469_Fobs loop_ _publ_author_name 'Sun, Hai-Qing' 'Wang, Xin-Qiang' 'Zhang, Wei-Wei' _publ_section_title ; Zinc mercury(II) tetrakis(selenocyanate) ; _journal_coeditor_code BR2230 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i59 _journal_volume 69 _journal_year 2013 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.2716 _cell_length_b 11.2716 _cell_length_c 4.6981 _exptl_crystal_F_000 596.00 _reflns_d_resolution_high 0.5759 _[local]_cod_data_source_file br2230Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sunhaiqing03 in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.60 _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' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 1 1 0 25422.79 25130.70 943.24 o 0 2 0 30633.93 31675.40 1024.82 o 2 2 0 27178.43 26907.22 873.49 o -1 3 0 10764.57 11682.33 383.11 o 1 3 0 3888.54 4218.60 127.12 o 3 3 0 52825.05 52323.28 1491.78 o -2 4 0 23071.39 23073.65 663.43 o 0 4 0 149.25 217.49 16.06 o 2 4 0 57371.59 56926.57 1810.81 o 4 4 0 70321.60 66985.66 2448.87 o -3 5 0 5071.77 5133.85 200.92 o -1 5 0 102.97 114.02 17.47 o 1 5 0 5892.87 6331.02 210.13 o 3 5 0 32656.00 32257.47 1030.26 o 5 5 0 3191.08 3092.04 129.14 o -4 6 0 298.85 274.08 25.86 o -2 6 0 41663.40 42529.12 1335.85 o 0 6 0 40199.44 43495.09 1124.41 o 2 6 0 12664.83 12631.12 368.42 o 4 6 0 14348.07 13490.26 431.48 o 6 6 0 9610.99 9323.23 305.08 o -5 7 0 2367.55 2302.80 77.90 o -3 7 0 94.49 119.80 15.04 o -1 7 0 40314.86 42168.87 999.78 o 1 7 0 4967.41 5171.13 140.64 o 3 7 0 3900.18 3751.31 130.72 o 5 7 0 5438.17 5176.22 177.06 o 7 7 0 8814.45 8559.22 371.85 o -6 8 0 5381.70 5347.73 164.10 o -4 8 0 3592.43 3651.15 132.19 o -2 8 0 33443.89 34810.02 970.90 o 0 8 0 33453.65 34198.54 876.88 o 2 8 0 469.12 502.43 37.47 o 4 8 0 3222.20 3025.30 138.01 o 6 8 0 36720.72 33828.32 1220.31 o 8 8 0 6526.71 6161.86 245.51 o -7 9 0 845.67 956.28 117.83 o -5 9 0 8943.52 9201.79 351.64 o -3 9 0 2000.94 2197.02 103.17 o -1 9 0 2270.67 2398.14 91.23 o 1 9 0 1191.16 1252.94 66.13 o 3 9 0 124.63 185.05 27.18 o 5 9 0 4645.01 4246.56 176.21 o 7 9 0 6588.37 5824.25 282.51 o 9 9 0 30.84 26.98 35.75 o -8 10 0 30.48 -17.57 51.66 o -6 10 0 9684.98 10317.49 474.93 o -4 10 0 20150.41 21886.35 797.60 o -2 10 0 425.12 494.88 42.12 o 0 10 0 1926.40 1946.01 92.73 o 2 10 0 19920.55 20424.98 745.55 o 4 10 0 10324.39 9804.81 443.75 o 6 10 0 4043.02 3651.50 251.15 o 8 10 0 2496.98 2279.67 139.44 o 10 10 0 1843.29 1874.52 194.24 o -9 11 0 25.50 30.98 64.47 o -7 11 0 438.26 502.19 97.08 o -5 11 0 8437.65 9198.13 427.76 o -3 11 0 1028.24 1155.27 100.13 o -1 11 0 609.98 679.10 60.19 o 1 11 0 6132.98 6172.18 289.52 o 3 11 0 11212.82 10923.55 492.73 o 5 11 0 240.38 277.73 48.23 o 7 11 0 16.68 -10.57 36.20 o 9 11 0 2662.00 2342.08 148.89 o 11 11 0 860.07 879.72 132.35 o -10 12 0 2185.42 1996.83 210.23 o -8 12 0 3285.86 3304.42 278.83 o -6 12 0 3437.11 3733.05 203.49 o -4 12 0 6227.52 6836.45 328.86 o -2 12 0 1320.56 1275.96 127.09 o 0 12 0 2816.39 2833.13 153.27 o 2 12 0 11832.55 11548.81 519.50 o 4 12 0 3416.63 3437.03 223.24 o 6 12 0 15.36 15.13 40.05 o 8 12 0 3726.07 3560.02 201.47 o 10 12 0 6066.92 5561.75 423.05 o 12 12 0 257.48 363.91 106.77 o -11 13 0 112.99 105.83 86.01 o -9 13 0 2766.70 3092.71 274.72 o -7 13 0 837.84 986.03 133.67 o -5 13 0 253.78 346.11 59.62 o -3 13 0 947.67 891.20 111.68 o -1 13 0 2481.74 2389.03 200.04 o 1 13 0 934.12 849.45 75.69 o 3 13 0 1030.33 978.93 82.27 o 5 13 0 317.82 342.32 57.38 o 7 13 0 765.94 767.12 90.60 o 9 13 0 1560.84 1535.96 182.09 o 11 13 0 278.09 340.06 113.51 o -10 14 0 1843.27 1994.36 215.24 o -8 14 0 2928.74 3314.98 283.70 o -6 14 0 96.97 106.18 52.11 o -4 14 0 850.88 818.26 116.29 o -2 14 0 8955.96 9373.76 611.05 o 0 14 0 4441.07 4735.90 339.91 o 2 14 0 175.70 184.69 47.88 o 4 14 0 2429.26 2342.27 209.08 o 6 14 0 2984.21 2971.18 175.19 o 8 14 0 1000.60 1052.71 197.72 o 10 14 0 615.28 600.37 133.04 o -9 15 0 479.83 455.57 107.32 o -5 15 0 9.08 12.42 76.29 o -3 15 0 1825.14 1816.92 185.88 o -1 15 0 2394.61 2461.44 216.71 o 1 15 0 93.22 103.98 64.54 o 3 15 0 39.38 97.43 46.96 o 5 15 0 2564.29 2497.99 283.54 o 7 15 0 913.32 1064.79 104.39 o 9 15 0 28.84 35.87 87.46 o -4 16 0 1290.48 1419.63 169.10 o -2 16 0 1346.27 1383.16 164.75 o 0 16 0 951.00 975.64 132.36 o 2 16 0 498.67 437.62 99.66 o 4 16 0 2401.82 2226.55 212.91 o 6 16 0 2285.87 2390.46 162.90 o 8 16 0 245.99 263.81 107.36 o -5 17 0 1063.32 989.05 148.83 o -3 17 0 55.85 43.14 83.63 o -1 17 0 16.33 25.50 77.48 o 1 17 0 797.90 738.63 121.43 o 3 17 0 523.92 557.50 115.05 o 5 17 0 269.22 254.87 70.35 o 7 17 0 56.51 36.60 93.14 o 9 17 0 16.60 5.48 94.52 o -4 18 0 485.13 586.08 130.31 o -2 18 0 21.98 34.15 90.10 o 0 18 0 922.76 1022.03 151.78 o 2 18 0 2038.80 2121.07 218.64 o 4 18 0 217.20 140.13 96.52 o 6 18 0 67.30 56.28 96.05 o -3 19 0 28.63 83.03 116.59 o -1 19 0 85.05 105.30 109.92 o 1 19 0 709.16 703.44 147.52 o 3 19 0 149.72 54.37 96.32 o 1 0 1 9440.13 9817.21 301.99 o 3 0 1 53194.78 50842.65 1790.58 o 5 0 1 26743.25 27055.79 903.80 o 7 0 1 4375.72 4150.23 115.54 o 9 0 1 7255.97 7008.43 218.21 o 11 0 1 5780.37 5876.60 412.71 o 13 0 1 4647.21 5357.42 383.55 o 15 0 1 1066.73 1124.90 139.06 o 17 0 1 769.53 735.70 131.67 o 19 0 1 366.63 383.03 130.96 o -18 1 1 174.17 147.39 100.81 o -16 1 1 2158.75 2243.76 207.11 o -14 1 1 2641.75 2901.46 233.81 o -12 1 1 1455.44 1557.88 107.49 o -10 1 1 9970.50 9636.58 345.57 o -8 1 1 18114.39 16987.84 522.69 o -6 1 1 20469.07 20025.84 638.33 o -4 1 1 20794.90 19854.22 692.25 o -2 1 1 82139.19 82969.41 2523.01 o 0 1 1 10262.82 10669.23 277.13 o 2 1 1 13574.17 14270.96 504.03 o 4 1 1 29208.65 29329.53 916.85 o 6 1 1 10041.18 9776.90 257.82 o 8 1 1 3658.57 3570.16 107.45 o 10 1 1 10226.05 10166.20 542.47 o 12 1 1 4017.23 4372.31 295.79 o 14 1 1 773.39 863.09 121.70 o 16 1 1 1460.47 1692.00 182.23 o 18 1 1 563.11 545.74 127.35 o -19 2 1 155.71 108.41 108.80 o -17 2 1 626.81 702.95 131.32 o -15 2 1 1780.22 1989.60 191.76 o -13 2 1 2120.42 2153.25 142.28 o -11 2 1 1127.61 1107.86 86.77 o -9 2 1 7215.86 6841.04 224.39 o -7 2 1 17698.44 16997.83 562.50 o -5 2 1 20890.75 20668.42 788.65 o -3 2 1 12190.35 12317.14 443.95 o -1 2 1 16212.06 16863.04 509.89 o 1 2 1 73821.30 72755.67 2206.88 o 3 2 1 35715.80 37045.31 1224.52 o 5 2 1 29124.88 29184.20 1076.50 o 7 2 1 4480.11 4532.81 149.72 o 9 2 1 13152.24 13646.76 462.46 o 11 2 1 7308.95 7501.35 498.43 o 13 2 1 760.74 1034.93 123.49 o 15 2 1 487.16 672.15 118.29 o 17 2 1 897.68 1254.86 162.96 o 19 2 1 463.79 411.28 137.98 o -18 3 1 212.97 328.28 113.50 o -16 3 1 917.80 956.36 140.88 o -14 3 1 3270.19 3297.04 177.15 o -10 3 1 2821.56 2647.02 151.78 o -8 3 1 15704.40 15165.99 472.78 o -6 3 1 11662.10 11830.00 327.85 o -2 3 1 38065.97 39673.85 1741.30 o 0 3 1 54864.48 53836.30 1390.30 o 2 3 1 11467.17 11660.05 386.01 o 4 3 1 21671.50 23302.82 622.34 o 6 3 1 27762.71 27851.78 957.89 o 8 3 1 9049.83 9253.94 381.19 o 10 3 1 2450.92 2786.25 151.88 o 12 3 1 7864.11 8746.64 505.40 o 14 3 1 1362.93 1554.04 161.73 o 16 3 1 842.05 1103.24 150.39 o 18 3 1 765.01 1026.18 160.62 o -17 4 1 974.20 1049.33 153.84 o -15 4 1 582.86 624.41 77.49 o -13 4 1 3783.13 3512.65 192.99 o -11 4 1 3346.33 3384.72 190.71 o -9 4 1 13557.97 12973.36 526.41 o -7 4 1 10749.56 10377.79 334.35 o -5 4 1 7590.73 7701.19 219.64 o -3 4 1 18509.29 19274.04 675.83 o -1 4 1 27019.46 27659.40 1045.43 o 1 4 1 19714.94 18448.72 710.90 o 3 4 1 1439.48 1479.12 56.98 o 5 4 1 7154.48 7269.08 305.76 o 7 4 1 14143.79 13905.69 470.78 o 9 4 1 8140.61 8380.45 297.58 o 11 4 1 2013.52 1831.40 306.73 o 13 4 1 2627.20 2998.77 226.21 o 15 4 1 1945.84 2259.08 218.85 o 17 4 1 635.52 632.23 139.85 o -18 5 1 656.03 728.59 137.67 o -16 5 1 383.30 430.43 75.63 o -14 5 1 1217.94 1238.24 101.92 o -12 5 1 4311.08 4094.08 210.08 o -10 5 1 4526.62 4251.99 230.74 o -8 5 1 2745.30 2689.53 112.06 o -6 5 1 28697.55 27292.28 806.13 o -4 5 1 8401.15 8527.04 262.22 o -2 5 1 27271.11 27994.26 1047.94 o 0 5 1 30289.34 31036.38 1065.27 o 2 5 1 24524.88 23132.12 814.22 o 4 5 1 7064.27 7396.55 294.68 o 6 5 1 18562.95 18839.00 681.54 o 8 5 1 12254.31 12509.95 388.08 o 12 5 1 1950.49 2266.02 136.89 o -17 6 1 304.50 309.08 113.31 o -15 6 1 267.56 211.02 65.92 o -13 6 1 2241.29 2182.44 149.60 o -11 6 1 4067.22 3726.29 210.14 o -9 6 1 2219.09 2101.11 111.46 o -7 6 1 2736.95 2612.52 114.32 o -5 6 1 17913.14 17751.73 511.84 o -3 6 1 24032.94 24364.36 810.92 o -1 6 1 7819.34 7840.37 253.42 o 1 6 1 21812.06 21153.37 651.69 o 3 6 1 10843.25 11132.21 370.30 o 5 6 1 25010.08 24475.26 813.10 o 7 6 1 5728.27 5655.48 227.04 o 9 6 1 4154.68 4213.52 180.61 o 11 6 1 2409.65 2793.11 253.02 o -18 7 1 518.17 648.74 141.09 o -16 7 1 877.93 963.76 152.77 o -14 7 1 859.45 968.73 97.84 o -12 7 1 2871.84 2574.38 163.11 o -10 7 1 6952.91 6117.86 297.64 o -8 7 1 1284.91 1220.63 68.91 o -6 7 1 5418.06 5444.03 217.07 o -4 7 1 15501.43 15358.70 418.92 o -2 7 1 5295.73 5472.47 151.24 o 2 7 1 19517.54 19188.96 575.75 o 4 7 1 10609.89 10561.39 340.69 o 6 7 1 2668.69 2526.08 98.55 o 8 7 1 10200.76 9729.55 368.46 o 10 7 1 3457.91 3514.89 262.75 o 12 7 1 2993.15 3191.82 266.31 o -17 8 1 476.87 615.48 139.30 o -15 8 1 1026.99 979.03 112.99 o -13 8 1 1862.05 1787.72 140.77 o -11 8 1 1359.89 1187.64 99.26 o -9 8 1 2549.78 2489.28 145.39 o -7 8 1 8554.23 8824.91 342.95 o -5 8 1 11010.81 11317.01 335.62 o -3 8 1 10511.18 10513.04 288.11 o -1 8 1 3056.07 3025.82 120.06 o 1 8 1 16227.00 16174.22 529.60 o 3 8 1 14552.38 14747.69 479.36 o 5 8 1 2266.96 2245.03 94.22 o 7 8 1 1050.50 1005.19 65.68 o 9 8 1 5249.50 4901.68 390.05 o 11 8 1 2636.75 2915.67 259.46 o 13 8 1 694.80 782.54 126.65 o -16 9 1 721.94 771.20 153.61 o -14 9 1 438.44 397.06 78.43 o -12 9 1 350.20 275.13 66.85 o -10 9 1 4353.94 4336.61 220.83 o -8 9 1 5417.53 5656.96 220.32 o -6 9 1 3760.17 3920.57 166.76 o -4 9 1 9269.79 9336.89 260.54 o -2 9 1 15006.95 14889.57 412.84 o 0 9 1 5954.37 5916.25 192.12 o 2 9 1 6742.01 6648.59 261.27 o 4 9 1 15913.95 15626.69 531.05 o 6 9 1 2833.73 2899.89 139.88 o 8 9 1 2313.73 2365.91 213.80 o 10 9 1 3940.51 4056.11 316.08 o 12 9 1 1264.54 1432.92 163.42 o 14 9 1 221.24 266.98 98.37 o -15 10 1 731.32 805.26 155.13 o -13 10 1 394.89 445.09 81.16 o -11 10 1 1069.55 1039.31 161.48 o -9 10 1 3770.17 3868.33 213.93 o -7 10 1 3104.17 3099.67 142.34 o -5 10 1 713.10 700.41 67.23 o -3 10 1 2726.95 2748.66 107.60 o -1 10 1 9254.97 9449.48 316.51 o 1 10 1 8578.55 8630.31 296.60 o 3 10 1 2915.81 3025.57 154.53 o 5 10 1 5113.78 4969.50 229.79 o 7 10 1 6051.63 5937.10 292.17 o 9 10 1 3703.71 3359.62 308.44 o 11 10 1 1593.50 1796.29 188.69 o 13 10 1 388.78 459.50 114.38 o -12 11 1 590.77 616.62 125.90 o -10 11 1 1374.01 1408.75 178.59 o -8 11 1 2980.85 3130.17 179.88 o -6 11 1 3267.48 3400.10 182.23 o -4 11 1 1984.55 1971.09 121.62 o -2 11 1 7764.02 7775.97 294.34 o 0 11 1 6295.58 6377.32 243.21 o 2 11 1 1514.58 1545.76 93.69 o 4 11 1 3945.33 3952.40 260.52 o 6 11 1 4153.07 4240.62 208.62 o 8 11 1 1162.74 1055.55 93.15 o 10 11 1 1285.59 1322.11 158.67 o 12 11 1 1902.05 2017.26 209.44 o -11 12 1 1558.80 1720.98 213.01 o -9 12 1 1057.46 1123.70 155.98 o -7 12 1 3154.01 3238.91 211.31 o -5 12 1 1805.25 2020.47 137.76 o -3 12 1 6812.18 6985.91 356.37 o -1 12 1 3856.37 3873.17 205.57 o 1 12 1 1921.16 1918.30 113.32 o 3 12 1 1699.37 1595.23 106.15 o 5 12 1 3780.46 3727.59 201.28 o 7 12 1 2764.08 2727.66 212.98 o 9 12 1 333.33 271.11 86.82 o 11 12 1 528.34 485.41 114.66 o -10 13 1 419.47 428.86 112.93 o -8 13 1 949.35 1220.42 153.19 o -6 13 1 3043.76 3309.31 273.23 o -4 13 1 2350.75 2483.89 158.47 o -2 13 1 712.70 581.13 103.59 o 0 13 1 5470.57 5577.91 272.86 o 2 13 1 2495.81 2376.66 136.93 o 4 13 1 3601.92 3508.12 189.47 o 6 13 1 2541.13 2499.16 146.66 o 8 13 1 2248.38 2354.27 157.95 o 10 13 1 372.87 333.95 101.69 o -9 14 1 176.81 208.76 102.27 o -7 14 1 1322.13 1376.37 120.63 o -5 14 1 2008.57 2294.93 152.69 o -3 14 1 1133.89 1161.92 152.30 o -1 14 1 785.16 914.86 121.04 o 1 14 1 2654.58 2599.43 154.73 o 3 14 1 2847.58 2769.44 168.59 o 5 14 1 926.81 942.15 89.25 o 7 14 1 956.00 898.92 109.22 o 9 14 1 394.95 326.69 104.14 o -8 15 1 466.74 406.21 115.18 o -6 15 1 1333.96 1287.31 119.05 o -4 15 1 2277.07 2523.54 226.74 o -2 15 1 739.21 888.81 124.73 o 0 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21884.81 831.27 o 6 0 2 3422.39 3416.42 107.36 o 8 0 2 869.67 906.95 42.84 o 10 0 2 4473.65 4361.85 349.03 o 12 0 2 2772.10 2964.19 217.33 o 14 0 2 648.47 769.90 124.46 o 16 0 2 647.78 817.91 143.36 o 18 0 2 90.67 149.29 113.29 o -17 1 2 437.96 491.10 119.14 o -15 1 2 2376.03 2762.11 243.24 o -13 1 2 3534.77 3682.14 277.47 o -11 1 2 2735.48 2711.26 229.62 o -9 1 2 11431.75 10942.45 373.98 o -7 1 2 10899.53 10507.46 342.99 o -5 1 2 32749.61 31619.31 949.51 o -3 1 2 40982.90 41176.72 1503.40 o -1 1 2 10713.83 10857.92 378.49 o 1 1 2 12298.60 12195.12 309.70 o 3 1 2 51246.02 50863.18 1443.70 o 5 1 2 20231.91 20487.54 538.70 o 7 1 2 275.85 286.59 22.87 o 9 1 2 8117.50 7838.65 306.64 o 11 1 2 13449.21 13913.70 850.71 o 13 1 2 1792.99 1975.13 183.65 o 15 1 2 399.87 507.22 118.48 o 17 1 2 1450.54 1679.10 203.05 o -18 2 2 41.42 18.43 99.02 o -16 2 2 709.85 637.84 130.74 o -14 2 2 2284.00 2505.69 235.82 o -12 2 2 130.29 120.90 63.55 o -8 2 2 9733.34 9517.63 307.53 o -6 2 2 9368.02 9009.98 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