#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:49 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180845 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017663.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_2017663_Fobs loop_ _publ_author_name 'Harrison, William T. A.' _publ_section_title ; \b-Zn~3~(AsO~3~)~2~ ; _journal_coeditor_code FA3222 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i64 _journal_page_last i66 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.445 _cell_angle_gamma 90.000 _cell_length_a 8.2438 _cell_length_b 5.1781 _cell_length_c 15.8222 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7664 _cod_data_source_file fa3222Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WH453 SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 369.34 _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+1/2' '-x, -y, -z' 'x, -y-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 2 0 0 6317.71 6409.60 432.44 o 3 0 0 29877.46 30145.71 1754.34 o 4 0 0 3788.37 3438.81 410.80 o 5 0 0 10.73 424.42 234.94 o 6 0 0 61.74 426.31 236.94 o 7 0 0 1113.60 827.08 409.02 o 8 0 0 22440.68 24849.72 2025.03 o 9 0 0 15788.12 15622.03 1529.07 o 10 0 0 93.46 212.96 593.68 o 1 1 0 213.49 422.26 157.62 o 2 1 0 3367.17 3399.43 340.50 o 3 1 0 11511.71 10924.86 372.59 o 4 1 0 1922.65 2182.48 191.42 o 5 1 0 584.01 867.59 213.42 o 6 1 0 775.07 1020.72 209.42 o 7 1 0 5544.73 5739.23 412.08 o 8 1 0 93.25 -178.00 195.27 o 9 1 0 653.77 420.83 383.47 o 10 1 0 599.76 867.52 519.65 o 0 2 0 28714.46 28208.36 759.83 o 1 2 0 7811.34 7260.49 210.38 o 2 2 0 13.59 0.00 125.50 o 3 2 0 352.97 567.47 125.71 o 4 2 0 15381.88 15757.00 771.46 o 5 2 0 2478.55 2637.95 195.10 o 6 2 0 357.69 581.75 151.24 o 7 2 0 4139.65 3828.43 294.76 o 8 2 0 4605.49 6024.30 894.20 o 9 2 0 1176.31 1741.49 457.16 o 10 2 0 139.18 -358.27 477.84 o 1 3 0 3669.95 5169.54 955.02 o 2 3 0 5385.22 5431.22 213.99 o 3 3 0 22237.48 21760.55 755.23 o 4 3 0 194.81 382.56 140.18 o 5 3 0 1400.30 1625.72 252.81 o 6 3 0 133.43 333.28 185.03 o 7 3 0 146.28 120.21 215.19 o 8 3 0 641.43 964.44 232.47 o 9 3 0 2.52 -727.21 727.21 o 0 4 0 7600.22 8107.36 538.90 o 1 4 0 2517.01 2567.95 255.06 o 2 4 0 33.02 84.04 124.37 o 3 4 0 6267.43 6299.65 327.23 o 4 4 0 23682.71 26412.29 1223.21 o 5 4 0 4905.73 5092.60 521.52 o 6 4 0 2708.40 2569.36 400.42 o 7 4 0 2702.86 1722.36 586.45 o 8 4 0 5.90 -308.97 354.60 o 1 5 0 3399.62 4608.91 583.57 o 2 5 0 298.63 136.08 131.87 o 3 5 0 4.29 205.50 141.28 o 4 5 0 1075.53 1172.23 190.14 o 5 5 0 626.57 341.22 217.39 o 6 5 0 58.18 -194.22 306.19 o 7 5 0 11804.02 14026.82 3019.57 o 0 6 0 1620.80 1996.63 514.03 o 1 6 0 928.03 788.98 257.32 o 2 6 0 67.94 -91.20 210.10 o 3 6 0 189.41 299.14 256.16 o 4 6 0 2650.95 2249.68 723.34 o -10 1 1 1101.59 1068.20 455.27 o -9 1 1 206.32 118.53 410.60 o -8 1 1 9409.97 10207.64 752.90 o -7 1 1 10.40 488.11 258.29 o -6 1 1 9570.03 10389.68 585.78 o -5 1 1 8069.27 8671.72 489.22 o -4 1 1 1884.24 1848.77 190.26 o -3 1 1 345.29 743.94 188.45 o -2 1 1 6909.21 7783.45 318.96 o -1 1 1 28.95 180.22 254.80 o 0 1 1 4262.59 3953.67 127.32 o 1 1 1 14781.55 13571.86 512.13 o 2 1 1 4732.26 5022.88 237.66 o 3 1 1 40271.54 36874.17 812.43 o 4 1 1 890.85 1187.12 219.75 o 5 1 1 112.32 353.59 184.02 o 6 1 1 27181.83 28146.78 784.63 o 7 1 1 671.65 710.32 268.56 o 8 1 1 323.50 407.00 349.18 o 9 1 1 62.15 62.13 238.79 o 10 1 1 1299.51 1135.76 518.96 o -10 2 1 1331.58 928.51 476.66 o -9 2 1 4798.79 5568.50 801.77 o -8 2 1 17161.71 17853.92 916.21 o -7 2 1 3475.37 3594.67 394.03 o -6 2 1 7213.79 7045.65 311.03 o -5 2 1 17764.38 17863.55 796.50 o -4 2 1 20130.04 21661.79 654.49 o -3 2 1 1314.85 2032.91 252.10 o -2 2 1 11.64 304.30 133.94 o -1 2 1 5871.20 4591.15 318.34 o 0 2 1 81034.80 81209.68 1176.62 o 1 2 1 5682.89 5234.99 215.51 o 2 2 1 27.05 280.45 157.52 o 3 2 1 53665.15 54008.49 1035.00 o 4 2 1 191.32 293.94 150.73 o 5 2 1 4968.50 5112.18 395.43 o 6 2 1 55.57 353.78 147.89 o 7 2 1 1668.36 1473.88 268.76 o 8 2 1 116.49 -71.33 420.05 o 9 2 1 939.57 661.94 686.53 o 10 2 1 421.89 -220.13 549.55 o -9 3 1 764.51 822.20 524.04 o -8 3 1 32.71 90.54 362.09 o -7 3 1 3049.37 2676.55 298.35 o -6 3 1 245.24 1214.57 250.66 o -5 3 1 26.07 149.88 161.50 o -4 3 1 10372.71 10257.32 446.36 o -3 3 1 925.77 1212.62 167.47 o -2 3 1 5978.64 6844.35 419.45 o -1 3 1 23940.55 24275.35 467.10 o 0 3 1 424.04 221.54 125.32 o 1 3 1 15.77 118.46 118.81 o 2 3 1 13195.56 12812.87 350.41 o 3 3 1 4771.63 4904.24 271.00 o 4 3 1 101.36 -151.64 151.64 o 5 3 1 30.98 72.03 137.74 o 6 3 1 1939.24 1761.78 173.43 o 7 3 1 16167.58 16562.02 932.88 o 8 3 1 869.43 491.14 391.33 o 9 3 1 2224.01 2448.11 819.29 o -8 4 1 734.53 517.25 367.92 o -7 4 1 472.91 293.35 315.30 o -6 4 1 112.22 180.24 180.92 o -5 4 1 5269.12 5423.32 330.66 o -4 4 1 13342.93 14387.44 585.51 o -3 4 1 312.29 147.26 124.44 o -2 4 1 325.46 376.37 117.79 o -1 4 1 16179.86 16355.78 620.63 o 0 4 1 1157.66 1366.86 225.96 o 1 4 1 120.22 110.54 143.78 o 2 4 1 613.80 921.73 160.77 o 3 4 1 2256.80 2329.44 155.76 o 4 4 1 9405.03 10252.51 585.02 o 5 4 1 516.39 297.45 160.47 o 6 4 1 16.44 0.00 161.34 o 7 4 1 2384.20 2259.36 421.46 o 8 4 1 1170.24 1701.98 498.45 o -7 5 1 174.75 19.02 333.37 o -6 5 1 674.40 583.98 306.66 o -5 5 1 4.80 295.24 251.28 o -4 5 1 741.26 694.70 171.73 o -3 5 1 108.90 -126.84 126.84 o -2 5 1 1954.55 1940.53 227.98 o -1 5 1 2001.23 2002.72 171.20 o 0 5 1 1.59 -72.12 133.77 o 1 5 1 73.54 -83.18 151.73 o 2 5 1 5.43 102.72 155.55 o 3 5 1 2679.17 2496.09 190.86 o 4 5 1 70.71 142.58 271.34 o 5 5 1 475.42 468.65 404.90 o 6 5 1 83.86 234.83 406.73 o 7 5 1 1918.67 775.76 586.79 o -4 6 1 16983.95 23724.36 1730.08 o -3 6 1 109.31 121.29 230.96 o -2 6 1 503.03 304.09 258.56 o -1 6 1 19080.85 24201.00 1191.66 o 0 6 1 0.68 1.09 364.53 o 1 6 1 809.43 1824.55 530.07 o 2 6 1 6.71 361.37 285.38 o 3 6 1 230.69 -486.84 531.49 o 4 6 1 4104.96 3823.91 544.66 o -10 0 2 52.49 1063.41 1063.41 o -9 0 2 341.29 1417.93 591.28 o -8 0 2 7489.42 12325.73 1012.45 o -7 0 2 5449.89 4676.20 1102.99 o -6 0 2 16991.82 17808.98 1477.38 o -5 0 2 130581.93 131636.77 4756.89 o -4 0 2 1694.11 1966.27 210.99 o -3 0 2 11.39 178.63 252.61 o -2 0 2 21528.73 23009.36 1083.97 o -1 0 2 13331.29 10048.43 6796.02 o 1 0 2 73.54 701.27 352.32 o 2 0 2 637.58 617.25 176.35 o 3 0 2 89836.57 92776.83 1927.86 o 4 0 2 25085.63 22867.61 655.08 o 5 0 2 741.59 947.51 157.94 o 6 0 2 3074.78 4111.84 471.30 o 7 0 2 1312.65 1315.58 235.30 o 8 0 2 142.64 -88.59 290.58 o 9 0 2 6038.74 6020.01 775.83 o 10 0 2 8.03 -73.40 1251.23 o -10 1 2 31.64 -177.78 531.70 o -9 1 2 331.81 488.71 455.01 o -8 1 2 2127.22 1932.83 383.59 o -7 1 2 773.41 1065.96 290.04 o -6 1 2 74.94 -0.37 265.35 o -5 1 2 4696.41 5123.90 319.93 o -4 1 2 1603.37 1895.10 190.32 o -3 1 2 14711.75 14504.00 498.47 o -2 1 2 14246.74 14141.12 387.86 o -1 1 2 13335.51 12707.48 435.54 o 0 1 2 613.01 855.46 255.62 o 1 1 2 465.83 470.18 143.96 o 2 1 2 32361.13 31694.47 609.03 o 3 1 2 8866.12 8671.78 254.33 o 4 1 2 655.33 397.23 124.62 o 5 1 2 326.05 88.39 125.00 o 6 1 2 31930.53 32769.38 1181.35 o 7 1 2 248.51 106.59 184.39 o 8 1 2 1503.97 1000.46 356.46 o 9 1 2 2677.07 2593.14 413.36 o 10 1 2 892.89 913.57 469.07 o -10 2 2 1412.54 1178.22 522.57 o -9 2 2 3714.69 4502.86 738.97 o -8 2 2 133.87 -0.01 411.22 o -7 2 2 309.99 118.74 183.66 o -6 2 2 3723.62 3221.35 318.73 o -5 2 2 8948.36 9130.51 387.24 o -4 2 2 7482.00 8307.08 346.97 o -3 2 2 111.74 118.90 145.60 o -2 2 2 3049.40 3526.80 176.86 o -1 2 2 6465.18 5121.04 179.79 o 0 2 2 248.82 213.01 158.76 o 1 2 2 849.01 970.07 170.15 o 2 2 2 3134.92 3251.89 153.39 o 3 2 2 10932.50 10066.94 646.98 o 4 2 2 3239.05 3655.89 319.09 o 5 2 2 258.28 191.05 147.65 o 6 2 2 59.48 50.59 171.67 o 7 2 2 4701.23 4776.58 382.48 o 8 2 2 384.12 1154.71 223.51 o 9 2 2 755.90 811.98 385.29 o 10 2 2 304.70 714.63 1070.27 o -9 3 2 425.75 692.09 553.96 o -8 3 2 2727.45 2687.96 446.76 o -7 3 2 27.16 -206.55 206.55 o -6 3 2 3693.63 3371.38 436.09 o -5 3 2 759.37 1205.71 237.89 o -4 3 2 413.45 268.69 126.44 o -3 3 2 10404.40 10530.61 323.31 o -2 3 2 17731.52 17823.40 454.19 o -1 3 2 168.46 79.33 118.97 o 0 3 2 67.46 118.40 118.40 o 1 3 2 230.36 650.38 132.53 o 2 3 2 20.91 -96.80 155.20 o 3 3 2 15860.34 15734.70 427.97 o 4 3 2 264.50 428.75 182.31 o 5 3 2 0.14 -129.72 179.93 o 6 3 2 21356.66 22875.65 771.79 o 7 3 2 3025.99 3189.45 238.17 o 8 3 2 640.04 891.85 356.87 o 9 3 2 357.04 -69.90 691.05 o -8 4 2 6371.49 5596.66 828.64 o -7 4 2 249.94 198.70 392.97 o -6 4 2 136.39 242.07 232.97 o -5 4 2 3472.05 3656.25 427.23 o -4 4 2 7970.17 8528.56 330.69 o -3 4 2 697.14 659.26 147.11 o -2 4 2 41.59 143.17 143.47 o -1 4 2 34795.88 35280.84 775.82 o 0 4 2 734.91 846.02 146.64 o 1 4 2 4147.83 4487.24 217.90 o 2 4 2 492.30 549.25 142.72 o 3 4 2 767.36 58.74 252.90 o 4 4 2 1282.38 1369.73 244.02 o 5 4 2 172.76 529.17 296.33 o 6 4 2 104.93 25.34 187.04 o 7 4 2 1651.65 1411.26 290.36 o 8 4 2 2112.98 1646.77 345.65 o -7 5 2 1090.29 507.12 331.77 o -6 5 2 1883.05 2826.12 554.66 o -5 5 2 487.63 581.11 206.89 o -4 5 2 209.42 223.78 219.66 o -3 5 2 100.06 83.18 150.73 o -2 5 2 291.13 110.95 230.98 o -1 5 2 8789.37 9498.11 486.32 o 0 5 2 628.85 715.45 182.62 o 1 5 2 1569.34 1696.74 189.05 o 2 5 2 32122.67 35735.80 1312.22 o 3 5 2 156.41 -233.72 404.82 o 4 5 2 212.26 466.22 605.63 o 5 5 2 3119.43 2538.65 846.33 o 6 5 2 632.08 -126.85 658.02 o -4 6 2 932.56 4137.25 1988.65 o -3 6 2 36.14 1360.85 595.58 o -2 6 2 134.64 361.16 255.13 o -1 6 2 2384.47 3173.75 363.63 o 0 6 2 122.97 136.66 196.48 o 1 6 2 126.47 258.65 286.46 o 2 6 2 136.48 72.55 357.84 o 3 6 2 281.14 755.71 513.93 o 4 6 2 475.60 -0.37 608.95 o -10 1 3 902.04 1065.20 902.85 o -9 1 3 620.40 118.94 410.07 o -8 1 3 172.86 354.76 354.76 o -7 1 3 1702.91 2490.85 304.84 o -6 1 3 778.21 761.25 323.53 o -5 1 3 3443.26 3683.71 319.19 o -4 1 3 5171.02 6020.13 321.32 o -3 1 3 17258.96 16961.42 496.44 o -2 1 3 85559.98 87627.28 1804.35 o -1 1 3 2523.26 3129.56 274.64 o 0 1 3 4591.92 4184.74 165.06 o 1 1 3 54323.63 53914.89 882.83 o 2 1 3 3276.05 3558.36 178.93 o 3 1 3 300.50 88.51 125.17 o 4 1 3 137.86 274.39 142.37 o 5 1 3 96.69 315.17 117.90 o 6 1 3 34373.60 34547.37 757.50 o 7 1 3 5639.22 6090.50 353.61 o 8 1 3 751.75 625.29 206.68 o 9 1 3 11225.56 10420.37 1297.10 o 10 1 3 3410.51 2829.91 491.29 o -10 2 3 138.01 1526.42 812.08 o -9 2 3 4627.05 5206.75 762.32 o -8 2 3 1741.79 1189.58 411.68 o -7 2 3 2201.94 1928.24 478.36 o -6 2 3 8.83 71.24 185.77 o -5 2 3 41237.90 42108.94 1542.30 o -4 2 3 95.75 178.88 146.03 o -3 2 3 480.44 360.12 158.86 o -2 2 3 25474.22 21854.15 737.61 o -1 2 3 350.51 309.20 136.52 o 0 2 3 6080.71 6323.95 206.31 o 1 2 3 7321.04 7165.87 239.00 o 2 2 3 666.02 528.81 157.66 o 3 2 3 2578.02 2798.85 265.95 o 4 2 3 710.35 839.49 220.91 o 5 2 3 2537.46 2316.22 155.67 o 6 2 3 351.82 534.25 145.67 o 7 2 3 1748.13 1682.20 196.93 o 8 2 3 237.69 535.72 206.44 o 9 2 3 9921.21 10568.29 952.03 o -9 3 3 204.42 -216.02 642.41 o -8 3 3 92.25 208.37 308.93 o -7 3 3 9856.82 8604.69 778.66 o -6 3 3 10908.97 11140.47 479.71 o -5 3 3 1990.36 2052.33 226.42 o -4 3 3 275.94 256.46 136.19 o -3 3 3 1440.38 1443.72 224.48 o -2 3 3 9133.61 9412.78 358.06 o -1 3 3 2865.38 2873.81 137.34 o 0 3 3 194.06 236.69 144.93 o 1 3 3 335.71 295.51 237.62 o 2 3 3 95609.85 96986.37 2034.29 o 3 3 3 70.12 43.45 186.62 o 4 3 3 1743.56 1881.73 199.04 o 5 3 3 15827.99 15656.83 610.64 o 6 3 3 1053.43 705.66 285.59 o 7 3 3 691.32 918.21 166.50 o 8 3 3 117.33 -45.05 280.31 o 9 3 3 277.68 1285.14 475.86 o -8 4 3 201.62 510.48 486.71 o -7 4 3 866.71 710.19 323.04 o -6 4 3 4483.18 3829.87 376.31 o -5 4 3 673.88 405.80 209.31 o -4 4 3 183.86 277.98 198.03 o -3 4 3 486.64 752.44 147.27 o -2 4 3 1351.51 1501.89 153.20 o -1 4 3 7955.84 8559.59 479.72 o 0 4 3 543.11 790.82 218.71 o 1 4 3 504.20 693.56 141.12 o 2 4 3 2956.83 2959.84 498.88 o 3 4 3 2756.02 2381.49 455.16 o 4 4 3 22.55 -139.55 263.72 o 5 4 3 2456.42 3110.17 350.73 o 6 4 3 614.00 850.82 509.94 o 7 4 3 1917.06 2085.94 301.19 o 8 4 3 1031.10 855.92 512.87 o -7 5 3 2276.03 2670.25 1680.05 o -6 5 3 623.56 496.07 462.24 o -5 5 3 5.20 -213.03 213.03 o -4 5 3 220.10 254.97 237.94 o -3 5 3 211.02 314.79 131.62 o -2 5 3 3060.20 3088.44 255.71 o -1 5 3 171.56 271.22 132.01 o 0 5 3 351.61 1344.63 1066.16 o 1 5 3 14.76 66.63 232.39 o 2 5 3 5396.02 5291.93 425.04 o 3 5 3 3.16 583.68 404.78 o 4 5 3 72.92 -130.83 446.29 o 5 5 3 801.75 1981.02 605.85 o 6 5 3 513.81 801.08 509.89 o -4 6 3 497.39 -237.12 318.13 o -3 6 3 273.08 482.24 417.57 o -2 6 3 135.70 229.66 454.72 o -1 6 3 8653.38 8007.62 775.80 o 0 6 3 1518.10 1371.02 540.48 o 1 6 3 151.78 619.92 386.79 o 2 6 3 1909.89 1772.21 517.00 o 3 6 3 2103.64 1409.55 667.90 o 4 6 3 2217.90 2140.24 659.32 o -10 0 4 11384.72 12849.10 1790.23 o -9 0 4 3508.34 2414.95 590.58 o -8 0 4 1466.38 1277.82 591.78 o -7 0 4 96.01 177.80 377.18 o -6 0 4 13.47 -205.29 205.29 o -5 0 4 4708.89 5382.88 509.01 o -4 0 4 1914.29 2077.74 321.54 o -3 0 4 3372.31 3862.51 537.96 o -2 0 4 103018.16 112645.95 5715.19 o -1 0 4 7284.36 7089.73 530.10 o 0 0 4 21725.40 20921.52 767.11 o 1 0 4 24994.36 24534.17 1229.40 o 2 0 4 2688.58 2636.17 193.84 o 3 0 4 2076.50 1741.29 158.89 o 4 0 4 42630.77 42568.13 1096.10 o 5 0 4 5119.48 5105.33 318.12 o 6 0 4 1188.00 942.24 235.59 o 7 0 4 7.98 152.53 197.17 o 8 0 4 2770.80 2859.04 592.29 o 9 0 4 6984.31 8402.28 1050.48 o 10 0 4 309.66 1793.84 761.54 o -10 1 4 1223.84 -358.47 884.57 o -9 1 4 97.26 -203.05 515.59 o -8 1 4 4864.62 4829.88 466.77 o -7 1 4 1039.59 863.42 237.12 o -6 1 4 5948.56 6514.91 363.11 o -5 1 4 3930.80 4774.99 613.58 o -4 1 4 1138.97 1357.10 173.48 o -3 1 4 3734.21 4239.57 229.63 o -2 1 4 32080.27 29370.36 787.77 o -1 1 4 1076.15 1542.32 205.36 o 0 1 4 2464.58 2484.11 149.79 o 1 1 4 55394.14 52723.84 1003.05 o 2 1 4 12261.21 12503.98 289.74 o 3 1 4 2180.53 2415.19 120.11 o 4 1 4 4642.63 5152.71 198.11 o 5 1 4 4812.70 4662.81 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