#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/85/2238575.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_2238575_Fobs loop_ _publ_author_name 'Morrison, Shaunna M.' 'Domanik, Kenneth J.' 'Origlieri, Marcus J.' 'Downs, Robert T.' _publ_section_title ; Agardite-(Y), Cu^2+^~6~Y(AsO~4~)~3~(OH)~6~·3H~2~O ; _journal_coeditor_code WM2763 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i61 _journal_page_last i62 _journal_volume 69 _journal_year 2013 _space_group_IT_number 176 _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 13.5059 _cell_length_b 13.5059 _cell_length_c 5.8903 _exptl_crystal_F_000 935.99 _reflns_d_resolution_high 0.7678 _[local]_cod_data_source_file wm2763Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R070649_S_0m in P6(3)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 469.12 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -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 2 0 558.71 478.58 9.23 o 0 2 0 253.19 298.86 8.53 o -2 3 0 36496.95 34119.55 174.56 o -1 3 0 22.25 -16.51 16.51 o 0 3 0 5022.10 3928.31 30.30 o -3 4 0 4923.33 4017.74 33.25 o -2 4 0 20456.43 21025.71 114.99 o -1 4 0 21370.87 23570.22 126.10 o 0 4 0 46734.34 48391.68 254.51 o -4 5 0 1669.33 1419.43 27.76 o -3 5 0 28430.00 27511.15 150.77 o -2 5 0 29927.14 28418.98 156.12 o -1 5 0 61651.79 62466.29 333.03 o 0 5 0 182.10 130.96 15.45 o -5 6 0 4991.07 5843.17 53.04 o -4 6 0 9759.01 10342.56 66.96 o -3 6 0 1222.60 1220.37 40.39 o -2 6 0 322.11 458.42 18.40 o -1 6 0 29264.28 26640.62 160.36 o 0 6 0 2888.03 3478.90 42.05 o -6 7 0 15360.39 14519.90 101.91 o -5 7 0 73.08 47.03 17.38 o -4 7 0 31.46 0.41 17.00 o -3 7 0 15152.97 13018.11 91.35 o -2 7 0 2.07 64.86 19.21 o -1 7 0 885.69 1135.84 27.70 o 0 7 0 18.68 -21.16 21.16 o -7 8 0 488.48 587.66 31.45 o -6 8 0 3408.28 3747.51 49.77 o -5 8 0 20453.57 19765.95 131.45 o -4 8 0 28636.84 28571.02 176.40 o -3 8 0 4243.57 4470.38 70.30 o -2 8 0 135.59 234.58 24.88 o -1 8 0 26808.58 27023.75 181.25 o 0 8 0 1834.38 1981.18 38.28 o -8 9 0 11476.72 11372.78 96.28 o -7 9 0 42977.67 41746.72 275.06 o -6 9 0 10.61 14.11 24.59 o -5 9 0 114.30 79.42 23.78 o -4 9 0 264.10 245.91 24.93 o -3 9 0 3729.71 3305.26 47.82 o -2 9 0 22113.05 21625.79 155.26 o -1 9 0 1199.08 1389.69 35.98 o 0 9 0 3692.45 3404.72 54.83 o -9 10 0 494.97 401.11 35.89 o -8 10 0 2207.48 2086.86 46.56 o -7 10 0 5266.75 5295.08 65.52 o -6 10 0 8401.19 8091.94 78.49 o -5 10 0 7934.38 7574.29 74.67 o -4 10 0 17840.89 16966.84 126.25 o -3 10 0 39733.46 39317.02 273.49 o -2 10 0 1224.03 1289.58 40.98 o -1 10 0 41.22 20.77 32.30 o 0 10 0 9448.30 9049.04 98.58 o -10 11 0 1139.55 1062.41 48.74 o -9 11 0 791.59 827.09 44.42 o -8 11 0 31.17 36.74 34.71 o -7 11 0 1319.44 1433.27 43.85 o -6 11 0 8578.17 8740.23 88.17 o -5 11 0 5745.81 5456.79 71.49 o -4 11 0 3226.43 3166.67 58.25 o -3 11 0 4124.81 4062.65 68.30 o -2 11 0 9375.90 9273.22 102.46 o -1 11 0 1940.86 2113.07 57.03 o 0 11 0 6214.62 5796.90 89.35 o -11 12 0 7.74 -28.76 48.49 o -10 12 0 2714.29 2564.32 66.43 o -9 12 0 13217.35 13866.21 145.23 o -8 12 0 2971.38 2762.55 61.64 o -7 12 0 681.73 624.88 41.75 o -6 12 0 5636.44 5960.78 78.91 o -5 12 0 4188.15 4079.27 69.82 o -4 12 0 7783.61 7549.93 99.87 o -3 12 0 745.02 701.72 44.95 o -2 12 0 3018.63 3288.77 70.94 o -1 12 0 12816.46 12641.79 140.74 o 0 12 0 19705.38 20868.30 228.75 o -12 13 0 2825.98 3046.24 95.99 o -11 13 0 742.18 714.25 62.50 o -10 13 0 1480.49 1678.23 67.33 o -9 13 0 6138.05 5886.02 100.77 o -8 13 0 483.24 551.07 49.51 o -7 13 0 8515.38 8643.37 111.76 o -6 13 0 9.43 -20.95 42.86 o -5 13 0 8772.20 9436.02 113.76 o -4 13 0 170.98 195.31 49.02 o -3 13 0 1376.83 1424.32 63.79 o -2 13 0 8273.14 8901.68 134.11 o -1 13 0 6095.43 6399.05 125.27 o 0 13 0 729.93 852.59 84.98 o -13 14 0 816.81 863.16 80.75 o -12 14 0 3125.04 3148.22 102.76 o -11 14 0 13.86 -20.98 59.52 o -10 14 0 603.25 636.66 64.17 o -9 14 0 431.37 449.33 56.41 o -8 14 0 19791.74 20583.15 227.64 o -7 14 0 3618.20 3689.13 85.13 o -6 14 0 3818.35 3909.11 87.96 o -5 14 0 1503.33 1555.19 67.64 o -4 14 0 3754.14 3973.53 104.92 o -3 14 0 956.08 982.76 70.85 o -2 14 0 6.75 78.47 62.26 o -1 14 0 243.97 308.26 75.13 o 0 14 0 140.70 213.96 84.09 o -14 15 0 230.37 201.05 86.95 o -13 15 0 247.47 186.20 80.66 o -12 15 0 4404.44 4373.41 132.02 o -11 15 0 2402.81 2562.40 108.17 o -10 15 0 1975.38 2201.99 100.03 o -9 15 0 14.97 -39.68 72.83 o -8 15 0 4226.66 4044.55 127.02 o -7 15 0 40.49 68.59 71.79 o -6 15 0 562.81 517.67 77.26 o -5 15 0 720.76 852.77 81.93 o -4 15 0 927.58 1109.01 87.23 o -3 15 0 2073.99 2074.26 99.15 o -2 15 0 1557.21 2123.07 141.51 o -1 15 0 421.62 500.90 99.39 o 0 15 0 27.32 41.10 94.89 o -14 16 0 731.61 587.66 98.64 o -13 16 0 4073.55 4058.85 166.49 o -12 16 0 2998.36 3168.00 121.54 o -11 16 0 1427.30 1613.89 104.06 o -10 16 0 794.68 823.74 92.18 o -9 16 0 77.77 102.19 79.64 o -8 16 0 3332.01 3320.23 124.15 o -7 16 0 15.19 -11.72 79.01 o -6 16 0 4538.36 4559.88 141.33 o -5 16 0 13944.04 14608.58 286.12 o -4 16 0 1559.35 1434.96 111.78 o -3 16 0 790.58 927.78 112.44 o -2 16 0 58.16 -69.72 92.94 o -12 17 0 3536.66 3740.99 148.66 o -11 17 0 590.21 519.41 94.11 o -10 17 0 1482.73 1588.31 108.81 o -9 17 0 657.15 524.20 93.09 o -8 17 0 289.92 387.74 111.50 o -7 17 0 3138.83 3286.15 140.37 o -6 17 0 4525.81 4821.48 162.97 o -5 17 0 2055.52 2172.50 137.33 o 0 1 1 2221.71 1959.10 13.43 o -1 2 1 3254.61 2753.37 15.75 o 0 2 1 3845.32 3241.20 18.10 o -2 3 1 20431.45 20881.18 81.47 o -1 3 1 2503.01 2308.72 27.42 o 0 3 1 1137.66 954.12 11.72 o -3 4 1 1796.99 1649.56 15.61 o -2 4 1 22798.71 21042.18 82.44 o -1 4 1 7658.79 7777.65 37.30 o 0 4 1 1259.74 1428.33 14.75 o -4 5 1 1518.05 1431.25 15.56 o -3 5 1 9780.61 10333.61 45.30 o -2 5 1 1023.36 1027.25 17.54 o -1 5 1 41.93 98.03 10.03 o 0 5 1 2927.78 2801.38 23.06 o -5 6 1 1129.70 1079.98 16.62 o -4 6 1 4942.48 4847.84 30.86 o -3 6 1 382.02 663.95 14.33 o -2 6 1 407.58 460.60 13.47 o -1 6 1 1028.44 1108.55 16.81 o 0 6 1 13.97 4.71 11.59 o -6 7 1 8.62 24.25 13.78 o -5 7 1 4753.24 4370.66 32.32 o -4 7 1 1356.82 1317.40 18.42 o -3 7 1 10983.51 10169.34 52.65 o -2 7 1 16.16 34.45 12.93 o -1 7 1 549.57 576.71 16.71 o 0 7 1 35.48 -14.89 14.89 o -7 8 1 1511.97 1456.06 23.18 o -6 8 1 4018.55 3995.90 34.55 o -5 8 1 11601.32 11384.38 61.06 o -4 8 1 8875.59 9021.09 50.72 o -3 8 1 2882.97 2924.76 34.16 o -2 8 1 77.75 77.56 15.43 o -1 8 1 318.47 439.45 18.03 o 0 8 1 744.79 662.72 20.23 o -8 9 1 10902.56 10840.23 66.87 o -7 9 1 1972.63 1969.16 28.61 o -6 9 1 44.42 35.68 17.26 o -5 9 1 6.17 0.22 16.01 o -4 9 1 2109.45 2162.51 26.61 o -3 9 1 3363.82 3330.15 33.74 o -2 9 1 8546.96 8349.65 56.65 o -1 9 1 2168.33 2234.36 30.55 o 0 9 1 940.92 998.33 25.63 o -9 10 1 575.83 663.21 26.78 o -8 10 1 5171.35 5196.83 49.53 o -7 10 1 4126.19 4084.85 41.28 o -6 10 1 856.81 795.19 23.60 o -5 10 1 22.35 49.94 18.47 o -4 10 1 2287.27 2370.25 30.89 o -3 10 1 1068.22 1114.57 26.17 o -2 10 1 2835.22 2805.84 36.28 o -1 10 1 1578.12 1580.20 32.38 o 0 10 1 57.89 34.53 23.75 o -10 11 1 13.54 16.92 27.42 o -9 11 1 3459.89 3430.99 46.08 o -8 11 1 1135.74 1191.25 31.14 o -7 11 1 6.69 -22.03 22.03 o -6 11 1 3975.04 4024.83 42.23 o -5 11 1 1042.28 1051.15 27.23 o -4 11 1 306.24 418.95 24.85 o -3 11 1 4098.02 4024.57 46.56 o -2 11 1 7.94 15.64 24.19 o -1 11 1 192.43 170.61 28.74 o 0 11 1 674.52 659.82 35.39 o -11 12 1 82.24 78.75 35.40 o -10 12 1 3435.98 3497.03 56.26 o -9 12 1 1977.74 1859.84 42.16 o -8 12 1 146.66 135.73 28.22 o -7 12 1 462.79 417.35 28.57 o -6 12 1 5.48 8.55 25.01 o -5 12 1 33.64 53.26 25.67 o -4 12 1 5771.52 5741.19 61.41 o -3 12 1 761.85 825.41 34.90 o -2 12 1 879.70 895.59 38.80 o -1 12 1 1978.88 2066.23 49.38 o 0 12 1 16.51 47.92 38.69 o -12 13 1 25.39 -15.48 43.62 o -11 13 1 832.68 840.41 46.47 o -10 13 1 285.93 259.06 40.40 o -9 13 1 3015.72 2794.20 56.15 o -8 13 1 96.82 125.13 35.15 o -7 13 1 512.72 473.89 36.89 o -6 13 1 504.15 515.60 34.50 o -5 13 1 2057.27 2157.98 46.92 o -4 13 1 1104.01 1319.87 43.13 o -3 13 1 1439.62 1395.94 48.81 o -2 13 1 0.71 14.40 40.39 o -1 13 1 3.83 29.31 45.15 o 0 13 1 1273.97 1375.01 61.22 o -13 14 1 2707.52 2794.80 77.63 o -12 14 1 1638.26 1901.10 66.57 o -11 14 1 2809.27 2731.67 70.97 o -10 14 1 1202.45 1172.71 51.49 o -9 14 1 1600.17 1569.33 53.71 o -8 14 1 614.82 718.53 46.70 o -7 14 1 1497.25 1454.20 52.70 o -6 14 1 1075.93 1127.18 49.44 o -5 14 1 5386.87 5634.62 84.66 o -4 14 1 1445.04 1449.29 55.49 o -3 14 1 875.36 903.81 55.69 o -2 14 1 98.88 65.01 49.55 o -1 14 1 172.76 300.69 54.22 o 0 14 1 619.57 666.11 62.18 o -14 15 1 3825.35 4289.51 101.49 o -13 15 1 313.96 198.80 58.23 o -12 15 1 14.74 30.95 53.91 o -11 15 1 2.53 107.04 51.56 o -10 15 1 461.35 542.56 53.36 o -9 15 1 1649.29 1540.74 61.67 o -8 15 1 4815.46 4866.12 86.18 o -7 15 1 146.85 156.07 47.72 o -6 15 1 276.47 201.60 51.33 o -5 15 1 4.02 5.96 49.08 o -4 15 1 579.39 529.57 56.60 o -3 15 1 2143.43 2287.55 78.03 o -2 15 1 4155.30 4391.11 97.69 o -1 15 1 799.67 709.36 65.92 o 0 15 1 586.88 532.02 69.61 o -14 16 1 206.39 50.02 183.52 o -13 16 1 31.36 54.55 63.15 o -12 16 1 544.59 545.70 67.15 o -11 16 1 69.91 113.57 61.65 o -10 16 1 974.83 1100.64 70.79 o -9 16 1 177.27 101.37 57.53 o -8 16 1 1196.80 1507.63 73.98 o -7 16 1 86.12 92.21 56.27 o -6 16 1 100.48 159.36 57.08 o -5 16 1 10.23 48.91 56.68 o -4 16 1 1806.90 1834.10 77.23 o -3 16 1 297.35 356.78 63.49 o -2 16 1 528.41 410.19 201.08 o -11 17 1 30.27 32.30 70.86 o -10 17 1 12.11 -11.30 68.85 o -9 17 1 425.15 398.95 74.11 o -8 17 1 26.26 -20.66 66.38 o -7 17 1 40.34 -3.00 65.46 o -6 17 1 653.97 592.07 71.83 o 0 0 2 23.50 -45.53 45.53 o -1 2 2 7179.64 6525.29 38.25 o 0 2 2 469.60 700.70 12.49 o -2 3 2 62498.01 64335.09 267.90 o -1 3 2 38723.53 41490.77 174.79 o 0 3 2 1533.80 1464.28 15.51 o -3 4 2 57.82 116.32 8.60 o -1 4 2 5525.94 5849.29 31.13 o 0 4 2 8843.46 8201.04 39.55 o -4 5 2 449.19 399.64 11.79 o -3 5 2 8708.79 8521.74 40.30 o -2 5 2 8529.45 8924.29 42.98 o -1 5 2 739.22 883.57 13.62 o 0 5 2 2089.58 2012.92 20.22 o -5 6 2 38242.82 39241.18 157.42 o -4 6 2 33385.12 34391.61 143.50 o -3 6 2 18466.11 20550.29 110.03 o -2 6 2 15610.29 17354.72 94.43 o -1 6 2 41.83 40.32 10.79 o 0 6 2 47889.64 45604.35 183.65 o -6 7 2 2530.23 2208.97 27.61 o -5 7 2 1807.34 1781.15 21.26 o -4 7 2 26193.89 25176.57 104.92 o -3 7 2 682.70 955.14 57.25 o -2 7 2 23303.47 21658.10 97.89 o -1 7 2 32802.19 32365.69 137.23 o 0 7 2 8864.75 8839.18 50.04 o -7 8 2 3078.57 3098.39 31.08 o -6 8 2 409.22 398.77 17.41 o -5 8 2 1256.32 1210.19 20.48 o -4 8 2 49701.57 48887.91 199.87 o -3 8 2 464.21 506.58 37.20 o -2 8 2 6992.88 6527.46 43.31 o -1 8 2 7903.50 7605.39 47.42 o 0 8 2 12875.24 12493.32 66.94 o -8 9 2 3616.46 4000.63 41.20 o -7 9 2 8840.28 8789.71 56.67 o -6 9 2 40.81 70.17 16.32 o -5 9 2 6338.57 6149.57 43.66 o -4 9 2 2509.12 2560.20 28.65 o -3 9 2 701.88 758.23 20.60 o -2 9 2 95.82 121.02 18.10 o -1 9 2 7357.13 6848.77 52.23 o 0 9 2 1244.11 1343.15 28.76 o -9 10 2 4241.68 4165.76 52.12 o -8 10 2 5129.20 4852.01 48.86 o -7 10 2 981.96 1106.28 26.24 o -6 10 2 15.54 26.35 20.35 o -5 10 2 15383.29 15117.16 85.96 o -4 10 2 5.25 -18.36 18.36 o -3 10 2 1116.56 1181.29 27.57 o -2 10 2 100.33 77.30 22.60 o -1 10 2 4165.09 4195.52 50.14 o 0 10 2 17819.07 18072.66 125.95 o -10 11 2 7694.28 7760.14 81.75 o -9 11 2 1320.81 1386.87 40.10 o -8 11 2 780.80 692.83 32.45 o -7 11 2 8396.30 8390.31 78.30 o -6 11 2 34497.57 34494.65 201.33 o -5 11 2 272.02 271.85 28.49 o -4 11 2 34.48 520.93 37.65 o -3 11 2 3812.35 4102.36 55.53 o -2 11 2 3138.68 2958.43 51.06 o -1 11 2 14687.28 14512.71 121.10 o 0 11 2 9.87 -25.33 35.81 o -11 12 2 100.46 82.12 42.02 o -10 12 2 1072.39 1246.07 47.36 o -9 12 2 14508.70 14772.35 127.27 o -8 12 2 1540.47 1413.89 41.69 o -7 12 2 3010.89 3099.90 53.70 o -6 12 2 8724.50 8622.41 78.29 o -5 12 2 1686.18 1791.14 42.34 o -4 12 2 467.19 549.83 35.09 o -3 12 2 2016.72 1891.78 49.40 o -2 12 2 8751.72 8965.05 98.72 o -1 12 2 12.07 -27.41 40.92 o 0 12 2 11.89 38.75 42.83 o -12 13 2 3495.03 3400.92 80.08 o -11 13 2 2194.72 2087.22 65.12 o -10 13 2 7227.89 7292.99 100.64 o -9 13 2 79.91 118.80 43.84 o -8 13 2 2620.33 2597.29 69.15 o -7 13 2 380.16 343.07 43.07 o -6 13 2 940.74 1056.98 50.57 o -5 13 2 6065.78 6168.14 88.26 o -4 13 2 5292.38 5204.32 93.50 o -3 13 2 6419.34 6421.26 92.99 o -2 13 2 627.82 538.36 48.52 o -1 13 2 162.50 245.56 48.70 o 0 13 2 525.57 544.11 57.34 o -13 14 2 10.51 10.39 57.09 o -12 14 2 1642.01 1618.51 70.74 o -11 14 2 4065.37 4222.00 103.26 o -10 14 2 937.69 996.38 60.04 o -9 14 2 611.23 585.89 52.95 o -8 14 2 5280.77 5042.81 113.29 o -7 14 2 1967.61 1939.95 70.85 o -6 14 2 616.78 614.03 53.05 o -5 14 2 1208.69 1222.77 60.53 o -4 14 2 1672.09 1689.25 63.97 o -3 14 2 41.10 9.70 49.29 o -2 14 2 994.80 1079.02 65.34 o -1 14 2 77.31 113.83 58.61 o 0 14 2 5801.78 5664.87 159.42 o -14 15 2 10114.67 10580.18 163.26 o -13 15 2 4269.89 4257.23 114.32 o -12 15 2 693.24 689.01 65.97 o -11 15 2 4131.23 4215.30 100.82 o -10 15 2 1961.94 1969.88 74.57 o -9 15 2 243.02 174.45 56.18 o -8 15 2 13.38 53.45 54.75 o -7 15 2 1157.02 1117.12 66.43 o -6 15 2 3315.42 3222.42 87.73 o -5 15 2 7.46 45.50 54.31 o -4 15 2 609.07 613.68 62.69 o -3 15 2 1185.02 1249.03 73.46 o -2 15 2 12321.76 12831.69 198.85 o -1 15 2 275.57 257.77 68.22 o -12 16 2 370.29 546.11 81.64 o -11 16 2 9674.51 10469.21 174.46 o -10 16 2 2338.12 2424.78 85.71 o -9 16 2 5269.74 5312.99 111.41 o -8 16 2 621.90 662.68 66.67 o -7 16 2 4904.52 5152.38 118.67 o -6 16 2 49.51 142.85 61.84 o -5 16 2 1170.11 1203.55 73.90 o -4 16 2 447.36 456.35 66.57 o 0 1 3 209.23 258.71 18.67 o -1 2 3 2361.07 2291.98 27.21 o 0 2 3 2257.98 2234.84 24.73 o -2 3 3 13105.42 14717.15 86.07 o -1 3 3 802.23 747.42 27.74 o 0 3 3 136.16 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