#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/31/2213187.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_2213187_Fobs loop_ _publ_author_name 'Nelson, James H.' 'Narducci Sarjeant, Amy' 'Norquist, Alexander J.' _publ_section_title ; Poly[tris(p-xylylenediaminium) [tetradeca-\m-oxo-hexadecanonamolybdate(VI)] dihydrate] ; _journal_coeditor_code BV2050 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1442 _journal_page_last m1444 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_date 07-02-01 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 105.908(15) _cell_angle_gamma 90 _cell_length_a 16.850(3) _cell_length_b 13.656(3) _cell_length_c 21.441(4) _[local]_cod_data_source_file bv2050Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 4 0 0 4727.07 5420.10 331.94 o 6 0 0 47315.93 50600.66 917.67 o 8 0 0 15005.60 15572.74 658.05 o 10 0 0 991530.69 1022165.56 5236.58 o 12 0 0 571.58 611.37 723.70 < 14 0 0 76926.21 77129.01 1742.99 o 16 0 0 31272.00 31941.44 1405.94 o 18 0 0 65285.50 66027.92 2097.92 o 20 0 0 53068.67 50645.42 2104.28 o 22 0 0 27235.25 25850.15 2726.91 o 3 1 0 14226.60 0.00 396.75 x 5 1 0 432553.00 452636.75 2391.43 o 7 1 0 1776.42 2464.03 442.73 o 9 1 0 38959.57 42734.88 1029.89 o 11 1 0 91563.94 90224.01 1729.12 o 13 1 0 206.49 130.33 803.01 < 15 1 0 55991.41 53499.16 1653.31 o 17 1 0 2126.05 2029.17 1359.33 < 19 1 0 24403.40 24816.85 1821.09 o 21 1 0 11631.01 11742.64 2378.26 o 23 1 0 600.52 602.51 3396.36 < 2 2 0 525.72 0.00 191.02 < 4 2 0 7095.98 6512.88 397.75 o 6 2 0 1230.82 1036.53 404.98 o 8 2 0 29944.75 26779.03 870.76 o 10 2 0 143923.67 144559.31 2035.98 o 12 2 0 18165.66 18566.98 894.17 o 14 2 0 4432.26 5389.37 984.72 o 16 2 0 8576.77 9341.55 1256.01 o 18 2 0 15953.40 17616.50 1577.38 o 20 2 0 58264.62 55561.39 2194.23 o 22 2 0 4762.29 5117.20 2821.77 < 1 3 0 33065.39 30121.47 573.41 o 3 3 0 38743.80 37185.17 685.35 o 5 3 0 166522.00 167069.53 1630.11 o 7 3 0 1847.56 1350.68 482.00 o 9 3 0 2892.24 3449.78 581.99 o 11 3 0 8953.60 8312.40 703.00 o 13 3 0 11673.17 11888.05 908.50 o 15 3 0 84893.43 82812.60 2065.23 o 17 3 0 1036.00 1166.94 1376.88 < 19 3 0 839.85 967.30 1833.68 < 21 3 0 1818.40 2706.24 2392.88 < 23 3 0 5383.67 7818.18 3168.24 < 0 4 0 8844.44 8895.45 436.20 o 2 4 0 54631.05 53692.60 855.24 o 4 4 0 10733.90 11441.51 465.61 o 6 4 0 53795.14 51336.74 1044.85 o 8 4 0 21518.70 21548.63 795.72 o 10 4 0 7682.22 7982.69 720.35 o 12 4 0 21963.08 23059.54 1003.03 o 14 4 0 7169.29 8498.62 1156.27 o 16 4 0 17068.26 17894.26 1285.87 o 18 4 0 2296.10 2565.85 1679.26 < 20 4 0 12078.30 13172.36 2217.12 o 22 4 0 4820.52 5090.40 3031.31 < 1 5 0 65206.38 66188.21 986.98 o 3 5 0 3573.76 4258.54 432.51 o 5 5 0 10561.05 9676.98 516.51 o 7 5 0 179.77 131.56 543.09 < 9 5 0 6989.93 6347.47 670.28 o 11 5 0 155416.50 153648.45 2309.18 o 13 5 0 3625.09 3857.55 1044.57 o 15 5 0 15248.72 15463.61 1260.14 o 17 5 0 10143.04 10764.42 1575.71 o 19 5 0 2622.55 3607.46 2032.95 < 21 5 0 83247.32 82932.17 2722.09 o 23 5 0 1012.03 1415.86 3814.22 < 0 6 0 148049.00 153610.67 1676.31 o 2 6 0 22138.18 20220.06 674.53 o 4 6 0 58128.10 50099.54 1194.71 o 6 6 0 218256.31 223968.86 2281.73 o 8 6 0 5536.71 5976.64 691.66 o 10 6 0 119853.33 120056.44 1989.66 o 12 6 0 42398.73 43447.18 1354.25 o 14 6 0 5852.99 6361.31 1262.61 o 16 6 0 119911.99 115386.69 2565.76 o 18 6 0 320.58 381.10 1613.56 < 20 6 0 62.39 207.29 2375.38 < 22 6 0 32673.98 35108.60 3444.30 o 1 7 0 168.13 117.64 555.21 < 3 7 0 17379.70 18513.26 699.50 o 5 7 0 405228.38 412487.56 3134.51 o 7 7 0 13390.23 13085.71 756.73 o 9 7 0 37925.70 35827.47 1210.53 o 11 7 0 10732.77 12328.94 951.39 o 13 7 0 2022.07 1939.07 1134.76 < 15 7 0 75791.83 73234.97 2029.96 o 17 7 0 510.85 116.72 1655.27 < 19 7 0 32991.10 34070.73 2191.52 o 21 7 0 521.12 568.72 3085.15 < 0 8 0 16631.00 14820.40 746.09 o 2 8 0 158566.75 152697.98 1877.82 o 4 8 0 217763.50 210132.73 2315.29 o 6 8 0 134776.00 136018.22 1933.86 o 8 8 0 281.89 292.09 770.16 < 10 8 0 15063.97 17585.01 990.65 o 12 8 0 105039.61 104459.91 2202.59 o 14 8 0 14299.10 15524.95 1387.95 o 16 8 0 52400.87 51958.75 1868.82 o 18 8 0 3315.40 3456.08 2113.66 < 20 8 0 5268.96 5726.24 2920.39 < 1 9 0 12459.20 12900.86 731.78 o 3 9 0 547.06 1172.30 680.93 < 5 9 0 74116.89 73499.34 1489.04 o 7 9 0 39098.97 38185.39 1174.24 o 9 9 0 990.29 1220.56 984.92 < 11 9 0 33900.22 33342.88 1349.41 o 13 9 0 5562.90 5989.99 1411.01 o 15 9 0 44001.93 44324.58 1705.44 o 17 9 0 38451.20 38757.42 2038.76 o 19 9 0 5864.50 5850.96 2756.47 < 21 9 0 2106.39 2444.26 4078.40 < 0 10 0 169369.50 163458.08 2383.86 o 2 10 0 48948.67 46274.20 1351.76 o 4 10 0 3032.43 3353.96 838.98 o 6 10 0 24985.45 27349.98 1013.30 o 8 10 0 1720.26 1798.02 1003.74 < 10 10 0 58304.70 59426.28 1727.70 o 12 10 0 20655.16 21972.36 1423.36 o 14 10 0 41517.07 43581.15 1700.39 o 16 10 0 6899.71 8174.96 2000.21 o 18 10 0 2980.63 3950.10 2572.22 < 20 10 0 15031.57 16588.90 3455.14 o 1 11 0 14682.02 13753.23 943.59 o 3 11 0 63374.41 61599.71 1618.81 o 5 11 0 72893.92 69111.50 1656.58 o 7 11 0 21319.77 20654.98 1056.76 o 9 11 0 34058.80 35651.08 1384.67 o 11 11 0 10617.00 11973.65 1474.86 o 13 11 0 23566.68 23865.39 1737.74 o 15 11 0 12030.30 12959.59 2130.43 o 17 11 0 29813.63 30207.97 2600.81 o 19 11 0 7624.10 8821.21 3432.49 < 0 12 0 392.50 20.99 961.25 < 2 12 0 12727.83 14030.61 1000.61 o 4 12 0 7191.82 7713.02 1085.58 o 6 12 0 91912.55 86867.12 2080.18 o 8 12 0 1583.44 1796.48 1272.99 < 10 12 0 244.51 6.66 1348.99 < 12 12 0 944.07 496.77 1694.61 < 14 12 0 2800.13 3958.99 2020.75 < 16 12 0 112868.66 108872.25 2965.98 o 18 12 0 -346.74 16.31 3398.93 < 1 13 0 33.57 223.79 1141.11 < 3 13 0 -322.84 2.27 1176.57 < 5 13 0 564.31 895.00 1216.79 < 7 13 0 -47.69 393.16 1365.06 < 9 13 0 953.03 1250.65 1510.68 < 11 13 0 5478.54 6193.09 1692.18 o 13 13 0 8268.93 10041.38 2139.11 o 15 13 0 3785.71 4423.04 2719.70 < 17 13 0 1392.50 2129.79 3235.12 < 0 14 0 21664.60 23233.65 1332.65 o 2 14 0 2361.81 3048.07 1386.97 < 4 14 0 63347.30 63481.79 1905.96 o 6 14 0 97675.25 94024.80 2373.43 o 8 14 0 3730.03 4457.78 1726.24 < 10 14 0 7720.56 9317.87 1913.98 o 12 14 0 31093.67 32155.84 2096.13 o 14 14 0 10822.25 11920.68 2356.14 o 16 14 0 27441.50 30730.62 3309.93 o 1 15 0 83287.43 82086.30 2221.28 o 3 15 0 9270.79 10124.44 1671.51 o 5 15 0 6310.78 7603.71 1661.70 o 7 15 0 30246.60 29645.93 1831.63 o 9 15 0 6708.96 8754.16 2007.79 o 11 15 0 101325.73 97610.91 2938.39 o 13 15 0 3708.73 4372.95 2507.03 < 0 16 0 2213.10 2604.81 1905.52 < 2 16 0 1920.04 2297.47 1747.55 < 4 16 0 9371.27 10604.70 2014.31 o 6 16 0 765.91 1374.12 2035.34 < 8 16 0 6621.34 7607.20 2257.31 < 10 16 0 617.04 852.00 2428.24 < 12 16 0 -134.50 34.80 3098.15 < 1 17 0 18151.40 19040.46 2143.81 o 3 17 0 6919.44 7134.28 2310.78 o 5 17 0 15710.60 16086.21 2497.31 o 7 17 0 32859.71 32270.63 2619.64 o 9 17 0 39906.36 38815.77 2507.21 o 11 17 0 12065.00 11603.08 3490.88 o 0 18 0 73582.39 73909.45 2803.74 o 2 18 0 51800.54 51119.09 2622.88 o 4 18 0 5475.49 6393.49 2742.89 < 6 18 0 181.21 27.33 3027.73 < 8 18 0 24951.80 24204.00 3250.47 o 1 19 0 894.66 960.85 3304.13 < 3 19 0 8190.29 8932.85 3508.24 < 5 19 0 696.32 148.22 3691.85 < 0 20 0 83793.09 87122.52 3832.53 o 2 20 0 121.03 11.04 4713.86 < -23 1 1 -20.34 495.65 3456.08 < -21 1 1 22324.32 21697.15 2210.38 o -19 1 1 98499.16 100198.23 2597.01 o -17 1 1 268.32 235.77 1268.71 < -15 1 1 119483.16 117725.74 2320.29 o -13 1 1 22254.70 23179.38 996.10 o -11 1 1 472610.50 475728.03 3756.61 o -9 1 1 140726.16 143859.50 1816.95 o -7 1 1 606.77 352.57 421.60 < -5 1 1 72992.25 73305.76 981.53 o -3 1 1 219185.50 0.00 1139.73 x 3 1 1 10060.24 9526.41 361.90 o 5 1 1 6830.36 6099.61 415.89 o 7 1 1 28432.81 28532.45 811.55 o 9 1 1 344170.44 357878.38 2976.86 o 11 1 1 866.93 906.04 680.84 < 13 1 1 845.81 784.92 827.08 < 15 1 1 23208.65 24287.29 1174.44 o 17 1 1 1303.00 2128.71 1405.81 < 19 1 1 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