#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013242.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_2013242_Fobs loop_ _publ_author_name 'Iida, Akifumi' 'Ozeki, Tomoji' _publ_section_title ; Cu~3~V~10~O~28~·24H~2~O and CuNa~4~V~10~O~28~·23H~2~O ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i41 _journal_page_last i44 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.662 _cell_angle_beta 95.579 _cell_angle_gamma 102.064 _cell_length_a 8.8567 _cell_length_b 10.7189 _cell_length_c 11.5492 _exptl_crystal_F_000 781.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file bc1014Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxs in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.38 _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' 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 4596.85 2298.67 19.88 o 2 0 0 7149.48 6468.88 55.93 o 3 0 0 7585.14 6838.08 191.19 o 4 0 0 5090.44 4837.87 151.96 o 5 0 0 1181.62 1109.30 26.05 o 6 0 0 27789.57 26665.31 789.83 o 7 0 0 13.91 17.78 2.70 o 8 0 0 68.10 69.19 3.30 o 9 0 0 750.44 702.65 25.58 o 10 0 0 2377.73 2271.28 172.17 o 11 0 0 42.28 48.52 6.06 o -11 1 0 30.48 30.91 5.47 o -10 1 0 63.11 61.90 3.57 o -9 1 0 151.35 141.26 10.24 o -8 1 0 990.85 919.00 54.18 o -7 1 0 489.67 433.13 28.43 o -6 1 0 1058.83 969.27 17.04 o -5 1 0 557.64 480.48 8.51 o -4 1 0 360.39 369.72 18.64 o -3 1 0 4213.43 3882.59 61.17 o -2 1 0 430.36 433.76 11.88 o -1 1 0 14157.80 14752.69 607.80 o 0 1 0 9965.35 388.59 193.85 o 1 1 0 9054.96 9745.14 257.72 o 2 1 0 4642.02 4338.30 141.67 o 3 1 0 456.02 491.86 4.86 o 4 1 0 4718.94 4688.68 37.37 o 5 1 0 31535.90 30751.46 759.35 o 6 1 0 15550.95 14877.35 566.44 o 7 1 0 5113.39 4846.29 258.75 o 8 1 0 461.58 449.93 17.02 o 9 1 0 447.12 432.41 16.67 o 10 1 0 2885.93 2676.56 192.09 o -11 2 0 11.45 14.65 4.02 o -10 2 0 2912.69 2878.23 155.01 o -9 2 0 179.49 184.72 8.61 o -8 2 0 2837.04 2824.96 118.32 o -7 2 0 3315.79 3157.77 91.92 o -6 2 0 1143.16 1046.52 13.26 o -5 2 0 2311.97 2094.75 16.80 o -4 2 0 1339.45 1193.72 5.25 o -3 2 0 869.94 795.60 22.00 o -2 2 0 2963.69 2741.54 65.73 o -1 2 0 19425.03 22823.35 350.73 o 0 2 0 1435.99 1331.81 18.23 o 1 2 0 7592.02 7404.00 99.88 o 2 2 0 4023.78 3699.50 81.42 o 3 2 0 4871.80 4772.56 183.05 o 4 2 0 8101.28 7444.55 417.84 o 5 2 0 3310.08 3070.61 203.12 o 6 2 0 3462.80 3400.13 117.65 o 7 2 0 1462.61 1361.66 42.23 o 8 2 0 3014.42 2816.51 193.09 o 9 2 0 85.63 86.40 6.54 o 10 2 0 3380.48 3291.30 216.97 o -11 3 0 1103.45 1072.95 70.05 o -10 3 0 41.84 45.40 3.84 o -9 3 0 5.65 19.90 15.20 o -8 3 0 411.53 400.30 10.58 o -7 3 0 5662.51 5713.84 194.39 o -6 3 0 864.44 811.97 3.43 o -5 3 0 2703.43 2682.01 17.75 o -4 3 0 246.45 232.67 12.82 o -3 3 0 3945.07 3886.41 115.87 o -2 3 0 4.80 13.78 4.38 o -1 3 0 4059.19 4213.81 99.57 o 0 3 0 5.53 5.74 1.07 o 1 3 0 4646.44 4392.70 105.41 o 2 3 0 32.70 30.99 2.79 o 3 3 0 1222.72 1175.54 26.92 o 4 3 0 1363.98 1303.48 9.03 o 5 3 0 148.06 137.87 24.18 o 6 3 0 1932.90 1912.39 30.37 o 7 3 0 1603.05 1580.13 47.84 o 8 3 0 13.05 13.59 3.61 o 9 3 0 832.52 786.53 43.11 o 10 3 0 560.05 544.32 30.33 o -11 4 0 1107.89 1156.71 29.01 o -10 4 0 229.44 252.13 4.28 o -9 4 0 7708.52 8111.88 14.43 o -8 4 0 689.72 627.90 50.68 o -7 4 0 238.19 247.70 11.01 o -6 4 0 21565.35 21584.04 503.29 o -5 4 0 2223.41 2184.99 53.84 o -4 4 0 61.89 53.69 7.30 o -3 4 0 5074.82 5084.90 163.91 o -2 4 0 4669.82 4146.36 251.37 o -1 4 0 276.18 207.87 3.76 o 0 4 0 8089.42 7392.40 331.59 o 1 4 0 1346.48 1332.40 10.53 o 2 4 0 7479.01 7322.00 124.24 o 3 4 0 296.56 302.82 7.13 o 4 4 0 13681.71 13297.58 265.97 o 5 4 0 108.37 102.15 3.71 o 6 4 0 3026.26 3070.37 34.16 o 7 4 0 2766.87 2649.09 104.63 o 8 4 0 3525.88 3411.00 178.26 o 9 4 0 281.23 266.96 15.53 o -11 5 0 106.72 101.00 12.85 o -10 5 0 478.27 556.53 50.14 o -9 5 0 993.38 1018.79 24.62 o -8 5 0 3128.33 3161.26 63.66 o -7 5 0 209.87 221.43 10.60 o -6 5 0 114.27 101.42 24.39 o -5 5 0 159.42 163.89 36.71 o -4 5 0 13951.05 14401.83 205.02 o -3 5 0 2159.11 2204.70 39.39 o -2 5 0 14.91 7.73 2.25 o -1 5 0 922.26 661.39 12.97 o 0 5 0 1.81 13.41 7.20 o 1 5 0 3214.86 3135.59 47.96 o 2 5 0 3397.50 3480.08 43.29 o 3 5 0 926.17 908.74 20.45 o 4 5 0 8294.79 8658.13 136.99 o 5 5 0 433.85 437.12 9.44 o 6 5 0 793.15 782.07 12.59 o 7 5 0 1.60 7.28 4.41 o 8 5 0 26.53 24.31 4.23 o 9 5 0 5479.03 5450.17 303.04 o -11 6 0 27.74 35.28 8.40 o -10 6 0 2457.24 2637.11 31.78 o -9 6 0 986.13 1023.14 29.05 o -8 6 0 238.04 230.43 9.62 o -7 6 0 1995.34 2053.10 60.05 o -6 6 0 1995.69 2024.30 65.22 o -5 6 0 7019.68 7664.03 149.12 o -4 6 0 223.09 246.60 8.05 o -3 6 0 8983.24 9079.80 225.76 o -2 6 0 1821.68 1734.77 31.20 o -1 6 0 8520.25 8846.14 164.64 o 0 6 0 3950.04 3798.77 117.71 o 1 6 0 16452.99 15758.00 375.41 o 2 6 0 2041.20 1958.03 36.40 o 3 6 0 67.90 75.41 3.37 o 4 6 0 2041.24 2047.40 28.22 o 5 6 0 4996.29 5048.19 52.37 o 6 6 0 30.85 30.34 5.13 o 7 6 0 4539.32 4729.09 49.26 o 8 6 0 1809.02 1751.32 60.07 o -10 7 0 66.66 74.95 8.45 o -9 7 0 45.54 49.60 8.05 o -8 7 0 230.20 230.34 12.61 o -7 7 0 124.39 128.19 7.30 o -6 7 0 191.11 185.78 10.87 o -5 7 0 3916.58 4170.14 20.97 o -4 7 0 44.76 44.82 5.58 o -3 7 0 223.36 219.44 5.58 o -2 7 0 784.33 758.98 17.51 o -1 7 0 562.37 554.25 16.46 o 0 7 0 2696.21 2678.42 40.01 o 1 7 0 2475.99 2515.42 35.77 o 2 7 0 271.45 262.95 7.22 o 3 7 0 46.08 46.77 4.13 o 4 7 0 1440.26 1419.09 19.37 o 5 7 0 327.92 318.98 7.67 o 6 7 0 227.25 232.13 6.82 o 7 7 0 1.28 2.11 6.43 o 8 7 0 3.73 8.08 6.87 o -10 8 0 179.52 179.27 19.14 o -9 8 0 1760.70 1772.51 50.71 o -8 8 0 2288.28 2398.19 61.88 o -7 8 0 968.71 935.05 87.52 o -6 8 0 944.51 994.13 4.75 o -5 8 0 2810.46 2935.04 21.81 o -4 8 0 2143.20 2157.91 76.84 o -3 8 0 579.77 599.39 22.35 o -2 8 0 3362.15 3460.57 79.80 o -1 8 0 907.14 913.27 27.55 o 0 8 0 3269.65 3363.75 67.60 o 1 8 0 134.39 146.72 6.54 o 2 8 0 3394.29 3396.52 35.64 o 3 8 0 1609.47 1602.82 22.62 o 4 8 0 682.59 667.91 8.43 o 5 8 0 1001.84 993.19 13.03 o 6 8 0 3834.36 3910.67 33.49 o 7 8 0 16.68 18.06 5.62 o -10 9 0 2961.69 3042.86 113.16 o -9 9 0 37.63 49.69 9.78 o -8 9 0 3.42 10.13 10.53 o -7 9 0 699.45 704.64 22.34 o -6 9 0 5597.17 5912.18 55.32 o -5 9 0 8936.96 9477.30 109.54 o -4 9 0 2201.05 2291.59 55.45 o -3 9 0 836.99 846.68 25.64 o -2 9 0 1.34 6.51 8.60 o -1 9 0 158.67 159.19 7.96 o 0 9 0 5306.82 5515.10 138.46 o 1 9 0 66.42 86.48 11.05 o 2 9 0 27.87 29.25 3.50 o 3 9 0 2813.12 2862.22 49.03 o 4 9 0 775.97 771.96 10.72 o 5 9 0 121.36 116.84 6.02 o 6 9 0 25.28 29.96 4.13 o -9 10 0 2279.79 2306.11 57.48 o -8 10 0 1418.64 1428.57 24.02 o -7 10 0 1651.65 1628.25 20.88 o -6 10 0 473.26 468.83 10.05 o -5 10 0 6153.80 6502.14 100.45 o -4 10 0 78.93 89.46 13.79 o -3 10 0 823.23 813.86 19.72 o -2 10 0 922.17 916.11 24.41 o -1 10 0 11681.11 12504.47 207.21 o 0 10 0 3926.49 4049.34 95.42 o 1 10 0 7657.58 7973.24 225.47 o 2 10 0 899.72 870.23 15.39 o 3 10 0 54.14 55.81 5.79 o 4 10 0 1420.45 1412.23 18.32 o 5 10 0 7649.77 7992.59 92.84 o -8 11 0 126.94 130.78 11.08 o -7 11 0 1258.06 1254.78 18.94 o -6 11 0 382.57 395.06 9.14 o -5 11 0 1.33 7.21 6.32 o -4 11 0 900.25 909.11 25.91 o -3 11 0 47.92 52.84 5.95 o -2 11 0 525.53 522.77 27.86 o -1 11 0 0.35 5.24 4.77 o 0 11 0 68.77 69.95 4.84 o 1 11 0 326.91 336.63 15.16 o 2 11 0 302.62 311.55 5.97 o 3 11 0 94.31 101.15 4.89 o 4 11 0 1957.06 1977.85 40.48 o -7 12 0 607.75 596.29 8.40 o -6 12 0 98.28 104.97 6.25 o -5 12 0 1276.20 1261.55 17.39 o -4 12 0 686.77 669.42 7.58 o -3 12 0 3668.61 3720.38 79.40 o -2 12 0 1343.22 1364.02 28.15 o -1 12 0 249.88 250.01 9.80 o 0 12 0 2720.79 2668.38 73.47 o 1 12 0 366.30 358.36 17.55 o 2 12 0 49.45 59.05 9.83 o -5 13 0 126.87 131.92 7.26 o -4 13 0 10.50 12.30 5.70 o -3 13 0 79.70 87.54 7.42 o -2 13 0 2137.60 2048.25 40.51 o -1 13 0 447.56 434.51 14.12 o 0 13 0 746.77 734.09 15.06 o 0 -13 1 88.08 84.66 7.83 o 1 -13 1 908.68 906.75 9.79 o 2 -13 1 11.22 16.35 7.13 o 3 -13 1 5.98 8.38 6.38 o 4 -13 1 1389.49 1359.88 24.99 o 5 -13 1 35.04 38.13 5.40 o 6 -13 1 248.66 255.56 8.00 o -3 -12 1 620.53 606.43 12.32 o -2 -12 1 84.93 88.95 13.23 o -1 -12 1 1876.73 1808.64 38.33 o 0 -12 1 407.61 403.98 17.76 o 1 -12 1 1918.93 1858.61 53.17 o 2 -12 1 119.99 121.66 7.32 o 3 -12 1 258.96 255.35 4.92 o 4 -12 1 135.22 142.16 7.90 o 5 -12 1 162.78 164.94 6.08 o 6 -12 1 986.41 998.15 6.55 o 7 -12 1 1641.17 1581.31 7.09 o -4 -11 1 1991.51 2033.03 47.36 o -3 -11 1 603.34 578.08 11.75 o -2 -11 1 25.54 38.43 7.05 o -1 -11 1 56.39 61.54 7.03 o 0 -11 1 1063.47 1055.40 15.35 o 1 -11 1 734.78 706.58 9.60 o 2 -11 1 1.82 10.56 7.13 o 3 -11 1 4021.63 4099.34 93.67 o 4 -11 1 27.13 42.55 5.63 o 5 -11 1 122.10 127.78 4.81 o 6 -11 1 227.38 207.84 4.60 o 7 -11 1 2567.96 2597.03 51.84 o 8 -11 1 1.67 2.44 6.75 o -5 -10 1 782.19 800.66 13.13 o -4 -10 1 1120.65 1093.90 17.69 o -3 -10 1 191.58 183.14 7.72 o -2 -10 1 29.26 33.71 5.83 o -1 -10 1 1751.19 1760.99 51.03 o 0 -10 1 8914.51 9589.19 139.86 o 1 -10 1 1784.08 1812.43 42.18 o 2 -10 1 779.27 772.34 21.35 o 3 -10 1 1872.95 1868.44 69.17 o 4 -10 1 2455.29 2448.86 48.16 o 5 -10 1 2265.33 2267.25 28.62 o 6 -10 1 4987.56 5083.08 10.15 o 7 -10 1 622.56 598.55 25.85 o 8 -10 1 578.69 583.54 20.20 o 9 -10 1 1360.57 1345.13 28.94 o -6 -9 1 219.55 218.24 6.20 o -5 -9 1 16.24 19.52 5.14 o -4 -9 1 227.75 211.28 5.65 o -3 -9 1 225.77 239.25 6.05 o -2 -9 1 320.62 319.10 9.08 o -1 -9 1 35.52 36.14 4.70 o 0 -9 1 859.15 841.33 23.72 o 1 -9 1 209.63 213.08 8.04 o 2 -9 1 1042.82 1040.13 35.27 o 3 -9 1 2.09 7.87 4.00 o 4 -9 1 2300.59 2342.81 37.55 o 5 -9 1 1816.70 1823.16 26.98 o 6 -9 1 3687.79 3764.25 27.37 o 7 -9 1 8.06 14.88 9.55 o 8 -9 1 58.66 63.44 11.60 o 9 -9 1 973.60 970.82 27.10 o 10 -9 1 2319.38 2460.00 42.81 o -7 -8 1 598.15 598.56 6.74 o -6 -8 1 1372.81 1348.41 22.30 o -5 -8 1 39.24 49.84 5.85 o -4 -8 1 388.54 383.62 7.82 o -3 -8 1 0.70 1.98 3.57 o -2 -8 1 226.10 212.76 7.83 o -1 -8 1 214.87 205.67 6.54 o 0 -8 1 105.67 102.99 4.84 o 1 -8 1 320.16 333.40 8.10 o 2 -8 1 2159.40 2153.91 57.26 o 3 -8 1 28.28 32.98 5.44 o 4 -8 1 372.91 377.42 5.73 o 5 -8 1 367.78 381.86 3.70 o 6 -8 1 144.57 141.95 3.34 o 7 -8 1 72.59 74.70 7.11 o 8 -8 1 1949.05 1993.69 57.35 o 9 -8 1 227.54 233.17 14.87 o 10 -8 1 880.20 927.67 22.76 o -8 -7 1 2082.93 1958.18 110.40 o -7 -7 1 1672.49 1737.50 36.69 o -6 -7 1 4718.68 4943.59 63.70 o -5 -7 1 700.18 709.32 13.53 o -4 -7 1 277.63 277.41 6.11 o -3 -7 1 279.67 276.55 5.77 o -2 -7 1 20035.38 19921.33 476.20 o -1 -7 1 9746.10 9899.21 364.21 o 0 -7 1 4472.05 4292.56 162.06 o 1 -7 1 14.45 22.61 4.99 o 2 -7 1 76.78 104.96 50.58 o 3 -7 1 22.84 25.50 3.89 o 4 -7 1 2687.28 2747.18 30.48 o 5 -7 1 2.61 91.35 43.07 o 6 -7 1 1295.28 1237.09 72.90 o 7 -7 1 35.03 48.36 8.27 o 8 -7 1 198.92 201.71 11.67 o 9 -7 1 120.31 132.16 10.23 o 10 -7 1 173.99 175.93 9.03 o -8 -6 1 338.19 319.79 12.31 o -7 -6 1 656.68 639.39 31.83 o -6 -6 1 5688.83 5886.24 69.83 o -5 -6 1 265.87 264.98 6.37 o -4 -6 1 8.85 14.92 4.71 o -3 -6 1 1189.52 1134.68 18.25 o -2 -6 1 11705.97 11323.23 240.26 o -1 -6 1 20080.30 19780.67 554.03 o 0 -6 1 3648.29 3447.37 270.11 o 1 -6 1 925.01 951.62 11.87 o 2 -6 1 2423.09 2568.31 52.55 o 3 -6 1 164.80 160.03 4.36 o 4 -6 1 18126.13 18217.04 423.51 o 5 -6 1 21717.96 22406.55 691.50 o 6 -6 1 2841.84 2853.94 106.23 o 7 -6 1 996.51 1000.65 24.57 o 8 -6 1 2141.79 2214.96 48.59 o 9 -6 1 7.69 13.77 9.55 o 10 -6 1 1906.81 2037.68 19.02 o 11 -6 1 169.39 174.30 10.68 o -9 -5 1 335.53 332.79 6.19 o -8 -5 1 4.84 8.89 4.27 o -7 -5 1 297.96 300.53 7.64 o -6 -5 1 178.81 182.51 6.92 o -5 -5 1 186.18 180.57 4.61 o -4 -5 1 248.91 221.53 6.42 o -3 -5 1 2877.02 2956.25 50.53 o -2 -5 1 2194.12 2125.68 26.77 o -1 -5 1 981.86 954.21 16.64 o 0 -5 1 248.47 228.59 3.75 o 1 -5 1 336.81 384.42 13.34 o 2 -5 1 145.95 166.00 8.47 o 3 -5 1 1062.82 1054.11 26.22 o 4 -5 1 19643.07 19010.54 423.21 o 5 -5 1 1146.11 1002.24 45.14 o 6 -5 1 1295.19 1262.14 36.13 o 7 -5 1 3684.37 3778.02 90.69 o 8 -5 1 2088.45 2152.89 55.06 o 9 -5 1 1784.26 1848.83 36.06 o 10 -5 1 9664.99 10991.26 84.14 o 11 -5 1 1785.66 1941.48 25.44 o -9 -4 1 9.09 24.87 9.26 o -8 -4 1 2.34 14.17 4.08 o -7 -4 1 633.60 621.11 14.70 o -6 -4 1 1857.25 1849.58 18.37 o -5 -4 1 7.09 9.33 2.94 o -4 -4 1 889.50 851.22 12.56 o -3 -4 1 151.73 144.62 3.32 o -2 -4 1 302.78 274.17 4.21 o -1 -4 1 540.03 584.97 11.26 o 0 -4 1 533.98 534.56 10.13 o 1 -4 1 7489.87 7577.20 80.42 o 2 -4 1 40.66 57.22 4.12 o 3 -4 1 279.27 244.10 7.52 o 4 -4 1 564.71 507.19 17.78 o 5 -4 1 123.86 114.69 7.75 o 6 -4 1 277.87 288.07 14.77 o 7 -4 1 903.37 862.32 7.22 o 8 -4 1 912.45 936.94 4.72 o 9 -4 1 597.04 598.19 19.46 o 10 -4 1 1346.97 1345.20 54.89 o 11 -4 1 107.18 110.62 4.05 o -10 -3 1 87.06 86.70 5.31 o -9 -3 1 124.71 141.92 4.57 o -8 -3 1 4023.68 3877.59 196.44 o -7 -3 1 1832.57 1740.66 45.64 o -6 -3 1 1680.10 1633.68 5.79 o -5 -3 1 107.34 100.87 3.56 o -4 -3 1 104.96 111.22 4.40 o -3 -3 1 172.69 185.97 5.22 o -2 -3 1 2481.27 2461.79 17.11 o -1 -3 1 986.93 985.84 11.90 o 0 -3 1 5305.11 5171.27 94.69 o 1 -3 1 1198.22 1184.52 21.49 o 2 -3 1 1201.68 1189.02 19.06 o 3 -3 1 699.18 675.03 15.76 o 4 -3 1 121.94 109.52 4.54 o 5 -3 1 1992.82 1779.62 42.97 o 6 -3 1 143.65 134.67 10.44 o 7 -3 1 9.24 9.21 2.26 o 8 -3 1 154.31 151.13 8.72 o 9 -3 1 212.46 210.03 9.89 o 10 -3 1 3.30 2.71 5.18 o 11 -3 1 267.60 272.33 9.42 o -10 -2 1 1940.79 1885.05 195.21 o -9 -2 1 179.16 176.44 4.55 o -8 -2 1 4649.22 4504.23 181.81 o -7 -2 1 751.48 704.17 21.92 o -6 -2 1 1339.31 1261.82 46.28 o -5 -2 1 3489.94 3182.07 156.44 o -4 -2 1 6045.61 5720.98 127.30 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