#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015556.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_2015556_Fobs loop_ _publ_author_name 'Ritchie, Lyndsey K.' 'Harrison, William T. A.' _publ_section_title ; Poly[propane-1,3-diyldiammonium tetra-\m-selenito-trizinc dihydrate] ; _journal_coeditor_code GD3033 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m413 _journal_page_last m415 _journal_volume 62 _journal_year 2006 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.623 _cell_angle_gamma 90.000 _cell_length_a 4.9345 _cell_length_b 22.9848 _cell_length_c 8.3987 _exptl_crystal_F_000 772.00 _reflns_d_resolution_high 0.6587 _[local]_cod_data_source_file gd3033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lr5s in P2(1)/M' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.51 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 4539.71 5217.86 312.03 o 2 0 0 1590.61 1399.58 51.26 o 3 0 0 9152.36 9355.82 282.56 o 4 0 0 478.79 417.26 80.42 o 5 0 0 214.14 213.21 67.57 o 1 1 0 759.55 874.17 34.42 o 2 1 0 508.38 591.81 32.94 o 3 1 0 1243.43 1229.21 48.86 o 4 1 0 366.26 347.79 42.19 o 5 1 0 41.07 -6.99 53.58 o 1 2 0 350.21 346.32 17.70 o 2 2 0 23.29 49.30 15.83 o 3 2 0 1320.61 1397.58 63.94 o 4 2 0 637.71 649.53 50.70 o 5 2 0 902.55 918.73 108.43 o 1 3 0 16749.14 16754.34 306.37 o 2 3 0 156.70 269.29 21.08 o 3 3 0 1768.05 1779.49 50.07 o 4 3 0 1922.30 1955.57 93.49 o 5 3 0 730.80 704.08 102.58 o 0 4 0 1273.22 1451.33 37.46 o 1 4 0 2915.90 3058.84 48.55 o 2 4 0 1953.14 1853.65 46.74 o 3 4 0 34580.72 36431.08 378.50 o 4 4 0 1120.24 1158.43 56.47 o 5 4 0 3940.52 4045.37 199.99 o 1 5 0 11578.65 11809.22 311.87 o 2 5 0 150.44 142.97 22.42 o 3 5 0 27.75 42.89 30.65 o 4 5 0 9.24 27.03 31.73 o 5 5 0 1270.18 1289.86 92.63 o 6 5 0 5.41 36.11 71.05 o 0 6 0 10526.36 11470.03 123.08 o 1 6 0 64.08 54.28 20.79 o 2 6 0 69.72 68.16 20.42 o 3 6 0 53134.38 49667.73 319.41 o 4 6 0 78.67 74.24 32.87 o 5 6 0 3908.23 3917.68 146.84 o 6 6 0 1917.09 1950.87 166.85 o 1 7 0 745.30 801.38 27.40 o 2 7 0 4999.33 5072.45 83.13 o 3 7 0 287.20 258.08 34.50 o 4 7 0 1302.59 1277.28 68.98 o 5 7 0 80.77 108.05 47.85 o 6 7 0 773.86 863.72 123.55 o 0 8 0 4445.92 4392.03 82.12 o 1 8 0 4289.38 4305.31 57.80 o 2 8 0 9156.45 9692.07 118.90 o 3 8 0 11107.09 10367.16 155.40 o 4 8 0 1142.58 1047.96 79.87 o 5 8 0 172.01 228.62 57.94 o 6 8 0 9.84 4.66 76.88 o 1 9 0 27.26 97.60 33.05 o 2 9 0 10202.53 10291.48 125.54 o 3 9 0 744.85 732.98 47.72 o 4 9 0 2082.85 2121.42 78.79 o 5 9 0 606.98 557.95 68.52 o 6 9 0 1548.55 1782.23 165.63 o 0 10 0 30282.74 32043.94 769.99 o 1 10 0 4906.15 4767.43 64.24 o 2 10 0 9087.72 9383.09 115.24 o 3 10 0 128.81 135.44 35.04 o 4 10 0 1913.34 1906.09 75.92 o 5 10 0 6.39 19.51 51.08 o 6 10 0 2924.38 3095.70 211.36 o 1 11 0 100.38 156.03 23.93 o 2 11 0 4726.12 4590.28 103.34 o 3 11 0 7.41 -10.63 31.51 o 4 11 0 395.48 376.97 45.08 o 5 11 0 215.18 179.60 42.46 o 6 11 0 207.07 251.64 100.19 o 0 12 0 61477.35 67976.34 1093.68 o 1 12 0 53.38 56.23 21.60 o 2 12 0 1786.23 1811.39 52.11 o 3 12 0 1441.23 1472.33 66.81 o 4 12 0 985.63 1003.47 61.40 o 5 12 0 910.28 878.27 65.60 o 1 13 0 6556.82 6383.13 116.62 o 2 13 0 575.78 566.99 36.70 o 3 13 0 1163.77 1111.71 51.75 o 4 13 0 407.03 407.19 49.57 o 5 13 0 208.39 250.78 52.20 o 0 14 0 11897.47 12863.62 301.78 o 1 14 0 10484.21 10804.42 161.71 o 2 14 0 2114.50 1949.89 97.13 o 3 14 0 1424.63 1353.45 54.86 o 4 14 0 6124.27 6273.75 141.98 o 5 14 0 4548.27 4811.28 139.34 o 1 15 0 11571.68 11634.91 156.17 o 2 15 0 40.53 51.64 29.22 o 3 15 0 2130.69 2058.16 65.76 o 4 15 0 965.18 941.62 64.62 o 5 15 0 2316.17 2395.99 129.91 o 0 16 0 8.56 -36.93 36.93 o 1 16 0 6763.23 6686.89 95.19 o 2 16 0 974.06 872.22 44.15 o 3 16 0 7686.83 7487.71 338.03 o 4 16 0 1403.79 1397.13 77.53 o 5 16 0 2637.22 2885.85 144.50 o 1 17 0 4263.71 4249.65 115.91 o 2 17 0 5.96 -7.31 40.38 o 3 17 0 483.66 453.54 49.22 o 4 17 0 1.17 61.67 79.21 o 5 17 0 3482.59 3753.31 442.82 o 0 18 0 986.45 971.52 62.08 o 1 18 0 910.33 913.04 51.58 o 2 18 0 3861.70 4006.92 112.02 o 3 18 0 6441.59 6392.03 143.84 o 4 18 0 1612.47 1582.29 105.81 o 5 18 0 12.76 131.26 67.40 o 1 19 0 1560.72 1603.82 63.28 o 2 19 0 1021.66 1076.12 65.76 o 3 19 0 81.69 98.96 50.81 o 4 19 0 101.63 111.81 64.23 o 5 19 0 872.76 853.77 99.74 o 0 20 0 3331.39 3363.60 167.24 o 1 20 0 5184.89 5185.00 119.60 o 2 20 0 9542.41 9476.62 346.07 o 3 20 0 268.90 291.14 60.54 o 4 20 0 4723.91 5012.44 185.22 o 5 20 0 431.73 467.78 87.52 o 1 21 0 49.90 40.00 40.67 o 2 21 0 7741.98 8411.30 200.64 o 3 21 0 269.78 190.99 56.03 o 4 21 0 277.67 281.59 71.45 o 5 21 0 232.65 263.52 81.72 o 0 22 0 1357.52 1354.41 125.99 o 1 22 0 2.17 11.38 48.14 o 2 22 0 1793.55 1922.93 107.87 o 3 22 0 53.12 71.32 50.42 o 4 22 0 934.89 950.15 96.60 o 5 22 0 73.96 134.71 80.38 o 1 23 0 33.30 140.25 73.39 o 2 23 0 6008.74 5806.18 191.59 o 3 23 0 146.52 129.71 53.59 o 4 23 0 142.51 113.17 67.01 o 5 23 0 456.26 549.14 95.87 o 1 24 0 5125.10 4964.18 333.13 o 2 24 0 598.89 514.96 72.99 o 3 24 0 221.93 57.09 88.54 o 4 24 0 532.09 505.07 85.87 o 5 24 0 606.92 631.30 104.31 o 1 25 0 471.86 644.87 123.53 o 2 25 0 776.44 733.24 127.06 o 3 25 0 46.05 -31.45 97.85 o 4 25 0 42.49 114.16 106.00 o 5 25 0 75.76 165.41 131.63 o 0 26 0 395.67 453.29 113.03 o 1 26 0 5465.26 5620.43 289.22 o 2 26 0 1192.60 1135.42 155.67 o 3 26 0 257.05 258.65 108.35 o 4 26 0 899.58 929.05 162.03 o 1 27 0 2321.28 2689.55 213.62 o 2 27 0 15.41 10.48 96.68 o 3 27 0 265.24 162.41 72.22 o 4 27 0 2.70 -86.20 101.34 o 0 28 0 452.39 487.10 114.20 o 1 28 0 367.56 393.84 115.36 o 2 28 0 310.53 233.03 114.18 o 3 28 0 2.88 -56.92 62.11 o 4 28 0 66.15 18.64 117.65 o 1 29 0 2185.27 2302.63 198.40 o 2 29 0 27.55 -86.20 86.20 o 3 29 0 112.05 209.69 119.99 o 0 30 0 10.19 -6.99 75.71 o 1 30 0 550.12 696.69 96.40 o 2 30 0 2630.98 2582.28 222.97 o 3 30 0 5.56 -18.64 102.50 o 1 31 0 583.02 592.99 93.51 o 2 31 0 151.76 181.73 111.84 o 3 31 0 96.44 167.75 116.49 o 0 32 0 208.40 222.52 109.51 o 1 32 0 274.94 227.43 77.23 o 2 32 0 1923.12 2169.22 183.74 o 1 33 0 9.97 25.62 68.77 o 2 33 0 1113.82 1268.40 123.66 o 0 34 0 933.63 875.43 149.21 o 1 34 0 918.05 844.61 105.03 o -3 0 1 4231.42 4003.98 139.61 o 0 0 1 3760.78 4035.27 66.01 o 1 0 1 18134.15 18337.02 158.52 o 2 0 1 786.47 799.22 61.84 o 3 0 1 417.15 497.22 49.43 o 4 0 1 37081.07 36030.75 853.05 o 5 0 1 853.34 874.36 109.59 o -4 1 1 81.11 74.56 58.25 o -3 1 1 1535.71 1503.01 89.92 o -2 1 1 82.00 102.79 25.64 o -1 1 1 1515.60 1809.88 63.34 o 0 1 1 23.79 35.84 13.36 o 1 1 1 1754.95 1863.20 88.93 o 2 1 1 914.57 994.10 28.27 o 3 1 1 648.87 601.82 35.95 o 4 1 1 271.61 283.07 36.86 o 5 1 1 589.89 578.22 55.42 o -4 2 1 3354.60 3225.23 155.59 o -3 2 1 826.44 904.11 53.19 o -2 2 1 27955.07 28978.63 989.54 o -1 2 1 8.27 21.71 29.70 o 0 2 1 718.99 732.46 70.40 o 1 2 1 10152.98 10541.07 152.50 o 2 2 1 1885.61 1945.25 37.30 o 3 2 1 1917.88 1883.59 48.68 o 4 2 1 14311.80 13942.81 163.87 o 5 2 1 585.98 540.82 54.52 o 6 2 1 1310.19 1149.83 130.61 o -4 3 1 1772.68 1790.87 119.08 o -3 3 1 8166.04 8722.32 160.13 o -2 3 1 131.74 124.77 20.71 o -1 3 1 24084.77 25048.18 450.49 o 0 3 1 4014.84 4223.91 85.10 o 1 3 1 376.39 383.65 17.94 o 2 3 1 7705.19 7362.54 131.15 o 3 3 1 5855.69 5801.77 84.84 o 4 3 1 296.38 312.38 43.44 o 5 3 1 3016.39 2878.82 166.49 o 6 3 1 29.00 10.48 65.23 o -5 4 1 10314.05 9743.54 297.86 o -4 4 1 159.42 148.03 42.28 o -3 4 1 517.73 487.31 37.39 o -2 4 1 82.95 89.50 21.79 o -1 4 1 8534.97 8775.68 150.44 o 0 4 1 2129.61 2274.27 57.65 o 1 4 1 59959.87 59736.38 479.41 o 2 4 1 5266.80 5332.30 73.02 o 3 4 1 10440.60 10443.00 177.06 o 4 4 1 32.89 54.00 27.05 o 5 4 1 122.87 161.28 50.41 o 6 4 1 68.90 48.93 76.88 o -5 5 1 310.02 293.63 82.73 o -4 5 1 1570.60 1463.72 84.62 o -3 5 1 2899.99 3023.81 73.53 o -2 5 1 65.15 111.36 20.90 o -1 5 1 13566.57 13631.29 140.96 o 0 5 1 8976.77 9233.99 119.26 o 1 5 1 119.83 133.63 17.85 o 2 5 1 207.85 187.46 20.24 o 3 5 1 10179.29 9907.20 205.28 o 4 5 1 78.86 74.90 31.91 o 5 5 1 650.08 640.56 71.26 o 6 5 1 25.69 -47.76 71.06 o -5 6 1 14939.63 15348.22 378.44 o -4 6 1 335.26 304.18 39.96 o -3 6 1 43.11 64.10 28.93 o -2 6 1 783.47 741.60 51.59 o -1 6 1 3691.97 3564.37 43.57 o 0 6 1 350.13 313.05 31.02 o 1 6 1 80689.18 86820.66 793.01 o 2 6 1 2327.62 2250.40 49.71 o 3 6 1 12399.15 11258.27 204.34 o 4 6 1 3452.39 3269.10 114.31 o 5 6 1 166.83 202.11 56.56 o 6 6 1 54.90 4.66 80.38 o -5 7 1 154.40 160.33 48.89 o -4 7 1 1007.43 903.84 54.28 o -3 7 1 133.88 144.95 31.14 o -2 7 1 1257.13 1274.33 57.32 o -1 7 1 233.57 308.48 19.49 o 0 7 1 5883.01 6274.27 151.79 o 1 7 1 3309.85 3949.77 93.29 o 2 7 1 2032.16 2057.00 58.41 o 3 7 1 1203.91 1173.41 46.52 o 4 7 1 1402.81 1451.12 64.98 o 5 7 1 581.22 596.59 111.89 o 6 7 1 33.98 -72.22 72.22 o -5 8 1 3301.21 3223.28 118.60 o -4 8 1 1878.14 1995.84 73.16 o -3 8 1 4807.56 4664.40 98.74 o -2 8 1 10768.10 10710.21 170.90 o -1 8 1 211.04 187.58 18.57 o 0 8 1 11885.57 12257.09 162.41 o 1 8 1 9253.43 8456.56 265.88 o 2 8 1 548.11 593.51 41.69 o 3 8 1 213.85 221.39 36.80 o 4 8 1 428.54 391.55 42.62 o 5 8 1 1094.30 991.26 85.26 o 6 8 1 1675.52 1793.81 155.14 o -5 9 1 535.45 541.79 71.67 o -4 9 1 7568.20 7455.17 204.43 o -3 9 1 1484.42 1432.86 57.67 o -2 9 1 1301.52 1271.26 58.48 o -1 9 1 5572.47 5883.11 110.33 o 0 9 1 19710.29 19967.47 386.96 o 1 9 1 1415.32 1526.89 86.79 o 2 9 1 6523.11 6540.72 108.35 o 3 9 1 603.65 588.20 46.33 o 4 9 1 2824.09 2747.07 130.83 o 5 9 1 1917.30 2026.30 238.06 o 6 9 1 1084.25 1153.67 107.19 o -5 10 1 40.78 -4.90 40.13 o -4 10 1 4703.88 4669.34 138.01 o -3 10 1 6299.36 6224.36 185.25 o -2 10 1 32098.33 31991.38 480.53 o -1 10 1 498.07 424.77 24.62 o 0 10 1 7009.68 6705.96 177.11 o 1 10 1 24.13 30.48 18.63 o 2 10 1 4751.16 4968.81 101.02 o 3 10 1 712.45 726.28 53.04 o 4 10 1 9943.39 9514.29 373.25 o 5 10 1 1713.74 1834.39 189.59 o 6 10 1 3255.69 3456.58 166.35 o -5 11 1 48.14 40.04 44.39 o -4 11 1 6393.65 6301.23 137.76 o -3 11 1 244.07 244.68 33.85 o -2 11 1 233.07 205.38 26.15 o -1 11 1 1823.51 1855.38 43.12 o 0 11 1 8321.44 8247.59 180.63 o 1 11 1 757.51 800.30 64.31 o 2 11 1 2214.27 2226.35 97.74 o 3 11 1 142.63 144.03 42.97 o 4 11 1 718.82 711.19 65.65 o 5 11 1 113.43 118.40 53.72 o 6 11 1 1404.83 1639.55 139.94 o -5 12 1 128.43 134.37 48.88 o -4 12 1 2065.18 2094.23 80.60 o -3 12 1 284.36 261.35 34.53 o -2 12 1 38227.50 36493.59 437.37 o -1 12 1 974.97 961.74 44.46 o 0 12 1 458.93 500.50 28.37 o 1 12 1 940.89 961.04 57.28 o 2 12 1 405.83 461.10 33.77 o 3 12 1 326.86 351.40 48.21 o 4 12 1 10179.38 10415.00 178.13 o 5 12 1 271.08 176.66 58.42 o 6 12 1 1147.89 1223.10 111.22 o -5 13 1 1558.69 1621.83 106.13 o -4 13 1 1577.83 1631.87 63.91 o -3 13 1 1856.96 1851.96 60.17 o -2 13 1 8.44 -5.05 24.86 o -1 13 1 5340.73 5199.31 75.16 o 0 13 1 386.93 360.54 27.25 o 1 13 1 67.88 64.86 26.90 o 2 13 1 519.16 480.11 34.22 o 3 13 1 954.07 913.82 62.42 o 4 13 1 285.15 313.66 46.96 o 5 13 1 406.14 410.43 72.00 o 6 13 1 464.94 539.37 86.69 o -5 14 1 1074.18 1150.70 77.15 o -4 14 1 65.83 100.01 40.53 o -3 14 1 3880.84 3878.73 90.21 o -2 14 1 5453.79 5196.83 82.24 o -1 14 1 12022.84 11881.76 116.82 o 0 14 1 8547.97 8738.34 192.40 o 1 14 1 6221.29 6097.85 119.45 o 2 14 1 6429.68 6267.62 150.44 o 3 14 1 7475.14 7749.41 150.30 o 4 14 1 1306.19 1288.88 74.12 o 5 14 1 2318.62 2310.41 199.02 o 6 14 1 2.16 -10.48 92.02 o -5 15 1 2000.03 2064.90 172.71 o -4 15 1 11.43 27.04 37.70 o -3 15 1 4479.49 4513.38 99.39 o -2 15 1 60.52 102.10 29.60 o -1 15 1 19584.32 20067.29 151.87 o 0 15 1 18.44 28.62 24.80 o 1 15 1 14.87 122.34 50.61 o 2 15 1 3011.79 3003.02 95.11 o 3 15 1 5062.47 4986.77 137.67 o 4 15 1 556.10 551.40 57.84 o 5 15 1 607.33 811.50 90.26 o 6 15 1 32.28 -60.57 81.54 o -5 16 1 3322.55 3504.05 155.90 o -4 16 1 106.62 136.19 54.53 o -3 16 1 3236.06 3074.49 91.06 o -2 16 1 120.24 119.24 30.15 o -1 16 1 6665.44 6660.80 88.35 o 0 16 1 4739.84 4922.98 76.10 o 1 16 1 16546.51 16315.58 236.46 o 2 16 1 844.94 984.50 82.26 o 3 16 1 5086.42 5161.93 128.68 o 4 16 1 49.67 49.04 41.53 o 5 16 1 358.11 295.54 70.99 o 6 16 1 5.89 -10.48 86.20 o -5 17 1 462.31 633.77 88.12 o -4 17 1 53.15 12.26 48.59 o -3 17 1 1461.89 1464.22 90.00 o -2 17 1 1011.96 963.54 44.20 o -1 17 1 12001.51 11707.88 135.33 o 0 17 1 231.88 233.33 42.31 o 1 17 1 126.40 201.21 51.50 o 2 17 1 4.40 56.88 43.03 o 3 17 1 7969.75 8017.96 161.33 o 4 17 1 1226.64 1370.38 117.95 o 5 17 1 27.14 19.80 92.02 o 6 17 1 182.33 269.11 119.99 o -5 18 1 1945.68 1917.25 126.23 o -4 18 1 1494.12 1389.11 98.50 o -3 18 1 504.75 556.59 69.02 o -2 18 1 199.71 187.77 37.39 o -1 18 1 1021.28 1038.91 43.80 o 0 18 1 3643.90 3811.26 88.26 o 1 18 1 12092.08 11676.92 209.33 o 2 18 1 3806.64 3587.84 106.71 o 3 18 1 32.05 58.16 43.42 o 4 18 1 93.90 82.10 43.61 o 5 18 1 664.71 755.23 139.86 o 6 18 1 269.41 164.27 104.86 o -5 19 1 38.12 52.46 68.35 o -4 19 1 608.28 627.45 112.47 o -3 19 1 377.74 341.12 62.71 o -2 19 1 1697.90 1577.62 86.96 o -1 19 1 4017.25 4037.72 125.34 o 0 19 1 340.48 384.25 42.95 o 1 19 1 2.89 36.52 65.23 o 2 19 1 568.08 567.07 58.55 o 3 19 1 2423.09 2382.83 99.07 o 4 19 1 1054.13 842.72 89.46 o 5 19 1 128.39 159.60 99.02 o -5 20 1 20.40 -35.18 69.99 o -4 20 1 3506.21 3567.22 156.48 o -3 20 1 2342.72 2345.76 132.52 o -2 20 1 3355.82 3169.99 117.00 o -1 20 1 6501.22 6294.66 179.52 o 0 20 1 12683.98 13486.84 322.77 o 1 20 1 221.12 248.27 45.77 o 2 20 1 8414.38 8018.20 160.16 o 3 20 1 652.79 794.85 68.09 o 4 20 1 434.70 381.61 72.01 o 5 20 1 1146.17 1255.71 165.56 o -5 21 1 71.38 64.07 69.16 o -4 21 1 6022.58 5847.84 197.19 o -3 21 1 5.98 46.24 49.80 o -2 21 1 1222.48 1185.51 93.18 o -1 21 1 173.63 122.29 56.51 o 0 21 1 6259.84 6581.59 145.80 o 1 21 1 1025.47 1072.66 58.11 o 2 21 1 2541.91 2381.35 95.52 o 3 21 1 76.43 78.04 60.06 o 4 21 1 268.81 215.46 65.51 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