#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/47/2104733.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_2104733_Fobs loop_ _publ_author_name 'Helliwell, M.' 'Helliwell, J. R.' 'Kaucic, V.' 'Zabukovec Logar, N.' 'Teat, S. J.' 'Warren, J. E.' 'Dodson, E. J.' _publ_section_title ; Determination of zinc incorporation in the Zn-substituted gallophosphate ZnULM-5 by multiple wavelength anomalous dispersion techniques ; _journal_coeditor_code HW5009 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 345 _journal_page_last 357 _journal_volume 66 _journal_year 2010 _space_group_IT_number 18 _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 24.8140 _cell_length_b 18.4580 _cell_length_c 10.2575 _exptl_crystal_F_000 3318.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file hw5009Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' znulm5-11 in P2(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.02 _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' '-x+1/2, y+1/2, -z' 'x+1/2, -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 8 0 0 109.47 219.76 9.41 o 16 0 0 2255.60 2857.24 77.28 o 18 0 0 7359.68 6830.77 137.98 o 22 0 0 6618.26 5343.53 112.26 o 26 0 0 4381.97 4439.12 142.82 o 28 0 0 16734.92 19616.90 656.99 o 2 1 0 299.96 274.91 5.34 o 4 1 0 1164.24 485.22 8.12 o 6 1 0 1526.69 1417.39 21.28 o 8 1 0 7.49 14.10 3.82 o 10 1 0 44.82 182.91 6.81 o 12 1 0 633.01 903.95 16.66 o 13 1 0 98.67 37.33 7.09 o 14 1 0 1708.97 2056.88 32.64 o 16 1 0 3070.64 3089.20 47.08 o 17 1 0 917.47 1092.97 61.24 o 18 1 0 171.91 144.16 9.07 o 20 1 0 661.80 615.02 17.22 o 21 1 0 11587.35 11304.44 158.54 o 22 1 0 27.36 44.07 8.97 o 23 1 0 37.62 64.56 12.09 o 24 1 0 740.23 651.68 21.67 o 25 1 0 20020.00 19804.10 466.58 o 26 1 0 2470.51 2676.87 86.56 o 27 1 0 2259.18 1752.96 46.40 o 28 1 0 2225.76 2420.08 73.22 o 29 1 0 2577.27 3014.60 90.85 o 1 2 0 332.82 305.92 6.70 o 3 2 0 4554.45 2814.40 81.31 o 5 2 0 5178.85 3950.49 54.89 o 7 2 0 2153.60 1836.39 27.25 o 9 2 0 822.14 1762.06 27.00 o 11 2 0 3042.89 2580.79 38.80 o 12 2 0 11.67 57.76 5.52 o 13 2 0 176.64 154.08 7.45 o 14 2 0 2170.75 2473.74 38.22 o 15 2 0 378.85 580.60 14.00 o 17 2 0 4710.47 4144.73 61.49 o 18 2 0 21.43 50.18 7.79 o 19 2 0 1801.24 2019.25 34.14 o 20 2 0 559.66 425.66 14.08 o 21 2 0 185.76 161.38 10.64 o 22 2 0 60.61 86.49 17.98 o 23 2 0 448.09 432.37 16.27 o 24 2 0 276.73 293.88 14.35 o 25 2 0 487.88 423.47 21.55 o 26 2 0 4795.15 4913.46 181.04 o 27 2 0 1647.93 1403.42 44.01 o 28 2 0 47.83 60.92 15.67 o 29 2 0 1042.23 1104.32 45.32 o 2 3 0 3011.37 2099.95 39.84 o 4 3 0 125.72 166.90 4.72 o 6 3 0 3316.05 3272.99 46.22 o 8 3 0 1632.46 1769.93 26.81 o 10 3 0 129.77 19.55 4.49 o 11 3 0 3892.29 5608.81 78.93 o 12 3 0 10.70 63.29 6.06 o 13 3 0 6374.52 5863.14 83.01 o 14 3 0 1283.61 1293.28 22.74 o 15 3 0 88.78 290.82 24.09 o 16 3 0 1104.87 844.78 17.77 o 17 3 0 6691.62 6168.70 88.64 o 18 3 0 2990.15 3374.62 51.78 o 19 3 0 7091.73 7501.98 175.75 o 20 3 0 499.12 507.99 15.45 o 21 3 0 126.54 119.30 11.28 o 22 3 0 35.24 57.38 10.14 o 23 3 0 2272.51 2572.95 49.96 o 24 3 0 146.66 168.12 14.81 o 25 3 0 36.72 105.61 25.01 o 26 3 0 135.91 77.87 15.08 o 27 3 0 2046.02 1807.78 66.23 o 28 3 0 163.06 190.68 17.74 o 29 3 0 1105.77 1139.07 37.90 o 1 4 0 2869.67 2003.58 35.65 o 3 4 0 179.55 81.66 3.85 o 4 4 0 100.95 931.61 26.44 o 5 4 0 621.32 513.02 9.82 o 6 4 0 11.86 937.64 46.96 o 7 4 0 14.28 26.16 4.17 o 9 4 0 739.86 385.38 9.53 o 10 4 0 619.38 1613.27 25.53 o 11 4 0 245.39 161.48 7.63 o 12 4 0 129.33 140.53 14.42 o 13 4 0 2159.65 1843.38 29.62 o 14 4 0 1758.95 2131.71 83.07 o 15 4 0 89.19 91.25 7.89 o 17 4 0 652.10 711.20 16.65 o 18 4 0 650.57 727.02 35.03 o 19 4 0 1009.69 914.02 20.02 o 20 4 0 17343.99 18668.69 317.38 o 21 4 0 752.39 807.29 21.07 o 22 4 0 18962.63 18546.06 616.79 o 23 4 0 1238.61 1099.15 29.72 o 24 4 0 632.53 440.59 44.24 o 25 4 0 357.07 472.56 24.58 o 26 4 0 1266.12 1273.12 37.79 o 27 4 0 139.33 118.68 16.18 o 28 4 0 20.47 46.92 15.39 o 29 4 0 174.52 216.93 26.81 o 2 5 0 2311.28 2544.54 36.30 o 3 5 0 2625.40 1596.73 23.78 o 4 5 0 1310.88 1124.79 17.75 o 5 5 0 258.56 247.37 9.40 o 6 5 0 5139.10 4378.83 61.44 o 8 5 0 948.68 836.67 14.90 o 9 5 0 2754.83 2344.85 35.12 o 10 5 0 212.85 379.84 10.76 o 11 5 0 8081.70 8852.25 173.36 o 12 5 0 61.09 83.36 6.32 o 13 5 0 87.03 211.23 8.50 o 14 5 0 5620.06 5243.53 75.27 o 16 5 0 628.73 644.24 15.59 o 17 5 0 12231.41 12666.59 248.42 o 18 5 0 50.21 75.06 8.55 o 19 5 0 14302.68 14850.06 295.88 o 20 5 0 35.85 60.21 9.81 o 21 5 0 14008.08 13860.77 273.58 o 22 5 0 729.68 866.57 25.45 o 23 5 0 1544.14 1355.15 67.23 o 24 5 0 862.45 1120.03 30.40 o 26 5 0 442.78 439.12 20.32 o 27 5 0 3610.81 2941.01 97.48 o 28 5 0 74.25 68.29 16.13 o 1 6 0 2426.69 2319.84 37.03 o 2 6 0 1219.27 1777.77 26.52 o 3 6 0 7666.20 7594.10 145.42 o 7 6 0 242.98 135.10 6.15 o 8 6 0 2644.18 1979.62 34.69 o 9 6 0 305.73 454.54 12.84 o 11 6 0 2095.95 2438.06 37.34 o 12 6 0 4613.20 5826.45 82.70 o 13 6 0 1569.82 1345.12 23.51 o 14 6 0 984.97 681.33 40.35 o 15 6 0 3022.40 3323.43 50.28 o 17 6 0 740.12 801.55 17.95 o 18 6 0 13330.75 12352.94 188.70 o 19 6 0 1623.03 1644.81 29.63 o 20 6 0 4575.69 4534.16 74.14 o 21 6 0 17.67 45.60 11.79 o 22 6 0 281.97 211.91 27.76 o 23 6 0 484.30 555.37 21.51 o 24 6 0 16013.34 14902.84 254.15 o 25 6 0 104.18 177.48 15.57 o 26 6 0 1334.08 1438.25 54.53 o 27 6 0 297.28 256.86 19.99 o 28 6 0 643.27 721.43 29.26 o 1 7 0 1175.50 2971.60 46.94 o 2 7 0 8155.16 6750.42 150.79 o 4 7 0 4739.98 4055.15 57.45 o 5 7 0 622.93 782.90 18.04 o 6 7 0 2667.31 2409.34 35.95 o 7 7 0 6881.92 6590.87 112.19 o 8 7 0 2994.43 2595.46 38.74 o 10 7 0 15805.53 16133.54 533.71 o 12 7 0 5666.46 5626.71 80.40 o 14 7 0 16099.76 17061.21 256.83 o 16 7 0 737.61 816.28 18.08 o 17 7 0 3372.75 3480.74 53.14 o 18 7 0 3.40 3.66 7.75 o 19 7 0 14289.44 14406.66 248.79 o 20 7 0 7016.11 6707.84 118.99 o 21 7 0 15464.06 14279.01 281.91 o 22 7 0 1563.34 1793.73 40.61 o 23 7 0 6.31 98.12 17.10 o 24 7 0 1916.36 1972.96 44.14 o 25 7 0 11069.02 10295.90 208.79 o 26 7 0 355.24 455.45 20.90 o 27 7 0 401.13 486.34 21.69 o 28 7 0 198.89 305.09 21.79 o 0 8 0 2163.39 1462.05 86.49 o 1 8 0 1322.64 838.99 21.19 o 2 8 0 4712.80 3920.75 83.19 o 3 8 0 2383.52 2641.66 38.90 o 5 8 0 5632.01 5166.28 73.29 o 6 8 0 3304.83 3942.97 61.61 o 7 8 0 1155.22 972.88 17.55 o 9 8 0 32.45 32.00 5.66 o 10 8 0 8038.36 7815.94 109.06 o 11 8 0 3779.15 3538.59 52.41 o 12 8 0 15120.15 14565.02 484.40 o 13 8 0 348.53 337.56 11.38 o 14 8 0 11332.15 12234.10 268.34 o 15 8 0 3352.15 3479.67 52.92 o 16 8 0 1499.56 1210.91 41.90 o 17 8 0 284.10 319.34 12.08 o 18 8 0 12167.76 10922.13 153.04 o 19 8 0 51.03 21.52 10.32 o 20 8 0 66.70 349.06 42.54 o 21 8 0 3786.04 3838.23 73.10 o 22 8 0 787.99 869.12 51.47 o 23 8 0 2019.12 2083.86 45.74 o 24 8 0 3686.67 3611.38 70.81 o 25 8 0 250.59 311.04 17.89 o 26 8 0 162.44 136.95 15.99 o 27 8 0 246.78 166.48 16.17 o 2 9 0 22876.26 21076.55 691.51 o 6 9 0 2416.16 2534.43 38.36 o 7 9 0 3889.82 3926.22 61.33 o 8 9 0 54.97 40.24 6.98 o 9 9 0 364.53 633.67 15.18 o 10 9 0 6932.12 7551.21 117.16 o 12 9 0 18469.79 19022.57 602.75 o 14 9 0 16318.77 15720.81 216.25 o 15 9 0 22115.29 23068.85 1082.79 o 16 9 0 4027.92 3768.27 57.30 o 17 9 0 2272.52 2202.71 68.65 o 18 9 0 784.38 954.28 25.94 o 19 9 0 813.86 753.98 24.04 o 20 9 0 632.69 621.29 22.00 o 21 9 0 9790.22 9623.93 167.41 o 22 9 0 2042.94 2391.97 50.45 o 23 9 0 10810.75 10543.59 183.24 o 24 9 0 1605.70 1778.11 41.85 o 25 9 0 894.88 1063.10 52.23 o 26 9 0 187.79 192.06 18.21 o 1 10 0 15394.52 17568.55 408.91 o 7 10 0 6999.21 6610.97 93.26 o 8 10 0 84.62 83.89 7.27 o 9 10 0 339.88 355.11 11.28 o 10 10 0 2604.22 1981.01 32.28 o 11 10 0 43.29 50.28 7.44 o 12 10 0 12.62 68.31 7.91 o 13 10 0 1236.92 1047.33 37.60 o 14 10 0 215.49 464.58 14.08 o 15 10 0 8181.86 8326.05 118.06 o 17 10 0 1020.65 1130.08 25.50 o 18 10 0 179.58 209.98 14.23 o 19 10 0 1110.02 1134.60 29.67 o 20 10 0 4909.71 4823.38 89.13 o 21 10 0 651.31 753.87 24.79 o 22 10 0 813.10 1201.30 32.25 o 23 10 0 897.57 1004.12 29.30 o 24 10 0 1644.63 1497.21 56.67 o 25 10 0 29.59 25.32 13.86 o 26 10 0 15.65 22.38 13.84 o 2 11 0 457.95 429.57 11.59 o 3 11 0 4097.14 4699.79 84.42 o 4 11 0 63.16 34.74 6.37 o 5 11 0 1068.85 1022.00 19.40 o 6 11 0 5374.67 5038.77 72.57 o 7 11 0 266.26 374.80 27.54 o 8 11 0 4104.37 3976.25 58.75 o 10 11 0 8171.08 7688.06 108.70 o 11 11 0 304.45 215.33 15.10 o 12 11 0 11.63 37.71 7.94 o 13 11 0 127.53 308.59 11.91 o 14 11 0 5127.71 5181.41 76.22 o 16 11 0 306.54 342.98 14.28 o 17 11 0 29.48 47.83 11.31 o 18 11 0 922.08 840.85 34.35 o 19 11 0 7264.66 6946.14 123.62 o 20 11 0 9437.98 10113.47 175.68 o 21 11 0 3984.89 4139.19 117.99 o 22 11 0 1407.17 1365.58 35.97 o 23 11 0 26.79 121.41 15.15 o 24 11 0 4534.00 4711.72 89.67 o 25 11 0 7031.20 6478.11 118.54 o 2 12 0 706.55 835.43 61.38 o 3 12 0 3100.28 3034.35 45.93 o 4 12 0 5235.77 4938.17 86.09 o 5 12 0 1261.25 1287.28 23.55 o 6 12 0 924.66 1125.14 25.38 o 7 12 0 2526.62 2384.33 37.96 o 8 12 0 3592.01 2339.23 92.11 o 9 12 0 7322.02 8672.60 121.87 o 12 12 0 14766.95 13750.27 207.64 o 13 12 0 34.71 82.25 9.27 o 14 12 0 12797.35 13195.95 261.23 o 15 12 0 267.77 265.41 13.37 o 16 12 0 5864.25 6407.15 102.52 o 17 12 0 2.41 32.24 10.92 o 18 12 0 1526.09 1723.55 39.19 o 19 12 0 532.68 510.63 21.16 o 20 12 0 8844.41 8789.23 154.75 o 21 12 0 10643.28 10817.38 187.77 o 22 12 0 5744.47 5317.13 100.88 o 23 12 0 240.91 269.56 17.72 o 24 12 0 3186.79 3111.63 64.27 o 2 13 0 22698.45 25810.18 848.18 o 3 13 0 1289.09 1220.21 64.52 o 4 13 0 1401.79 1403.51 40.26 o 5 13 0 4356.62 4680.91 68.68 o 6 13 0 2638.09 2722.37 42.64 o 7 13 0 613.28 810.70 18.08 o 8 13 0 13533.13 13818.03 208.04 o 10 13 0 5260.44 5121.61 75.27 o 11 13 0 860.41 755.77 18.32 o 12 13 0 981.19 1222.12 41.48 o 13 13 0 818.62 892.97 53.98 o 14 13 0 3539.68 3679.68 62.33 o 15 13 0 13835.35 14842.63 253.98 o 16 13 0 3841.72 3644.66 69.77 o 17 13 0 1132.40 1119.52 29.98 o 18 13 0 4113.47 4220.70 79.84 o 19 13 0 22620.60 23625.63 790.14 o 20 13 0 2186.02 2289.95 49.54 o 21 13 0 2450.70 2249.03 49.31 o 22 13 0 4133.28 3896.32 76.15 o 23 13 0 1095.66 876.40 28.92 o 1 14 0 12309.72 13855.00 261.82 o 2 14 0 416.33 656.00 23.01 o 3 14 0 0.47 19.33 7.47 o 4 14 0 2430.97 2366.86 61.47 o 5 14 0 15691.79 13852.68 208.43 o 7 14 0 8354.89 8276.90 117.05 o 8 14 0 777.59 829.59 36.81 o 9 14 0 190.53 260.19 11.54 o 10 14 0 1333.60 1359.40 26.17 o 11 14 0 115.61 184.92 10.81 o 12 14 0 1193.27 1343.34 32.32 o 13 14 0 4782.11 4955.23 81.05 o 14 14 0 4291.08 4130.78 69.34 o 15 14 0 602.09 562.25 20.85 o 16 14 0 638.86 629.98 22.50 o 17 14 0 991.83 882.17 26.90 o 18 14 0 17468.21 16796.31 330.57 o 19 14 0 3597.28 3530.52 81.58 o 20 14 0 5282.78 5159.86 96.65 o 21 14 0 2663.22 2822.48 59.35 o 22 14 0 4087.86 3972.56 77.91 o 1 15 0 745.98 939.69 25.77 o 2 15 0 9025.43 8647.80 122.21 o 4 15 0 29278.42 29911.46 986.63 o 6 15 0 980.23 1084.56 43.20 o 7 15 0 4769.47 4395.24 65.93 o 8 15 0 4541.47 4386.16 66.08 o 9 15 0 13.64 74.13 9.30 o 10 15 0 238.45 220.20 12.56 o 11 15 0 44.86 50.70 15.70 o 12 15 0 26.36 33.09 10.87 o 13 15 0 968.68 913.81 25.53 o 14 15 0 3.75 14.31 11.15 o 15 15 0 1212.51 1266.05 36.21 o 16 15 0 2332.08 2296.81 55.94 o 17 15 0 10839.77 9651.95 274.66 o 18 15 0 4973.74 5653.00 119.46 o 19 15 0 5623.23 5790.45 122.61 o 20 15 0 631.65 683.91 28.67 o 21 15 0 2968.97 3007.17 136.85 o 1 16 0 30190.37 29163.04 961.97 o 2 16 0 11492.62 11432.99 196.92 o 3 16 0 7793.66 7874.35 123.19 o 4 16 0 2378.50 2607.81 46.45 o 5 16 0 1899.89 1779.46 36.99 o 6 16 0 1331.65 1371.46 28.94 o 7 16 0 9403.44 9549.58 148.36 o 8 16 0 9424.43 9353.69 145.63 o 9 16 0 32107.75 33939.15 1121.29 o 10 16 0 18814.27 19708.45 557.23 o 11 16 0 18527.24 19787.66 388.77 o 12 16 0 8463.95 8495.84 149.31 o 13 16 0 45.78 60.63 12.24 o 14 16 0 685.96 713.38 26.93 o 15 16 0 1070.34 1440.09 58.15 o 16 16 0 285.49 382.23 40.29 o 17 16 0 2698.91 2600.98 62.37 o 18 16 0 1460.58 1339.67 40.23 o 19 16 0 1236.20 1335.13 40.07 o 20 16 0 330.41 474.72 24.58 o 1 17 0 4875.38 4388.74 82.03 o 2 17 0 878.07 1012.93 27.35 o 3 17 0 1640.87 1565.53 39.24 o 4 17 0 7376.09 7430.30 132.46 o 5 17 0 5368.03 5741.06 166.83 o 6 17 0 4927.83 5107.77 94.48 o 7 17 0 326.73 445.42 19.30 o 8 17 0 5234.49 5482.11 100.86 o 9 17 0 9030.55 9193.77 162.21 o 10 17 0 3544.11 3596.95 80.72 o 11 17 0 3010.14 2964.70 69.04 o 12 17 0 1922.24 2037.58 52.10 o 13 17 0 1472.25 1597.38 49.09 o 14 17 0 14356.72 14412.21 403.79 o 15 17 0 7891.90 8358.02 211.34 o 16 17 0 8028.09 8551.25 216.42 o 17 17 0 35.51 375.05 27.11 o 18 17 0 5082.67 4992.34 134.22 o 0 18 0 1737.59 2220.82 67.43 o 1 18 0 317.52 344.07 17.17 o 2 18 0 4899.36 5043.79 93.83 o 3 18 0 1763.91 1653.86 58.36 o 4 18 0 879.92 731.19 34.40 o 5 18 0 13298.78 13240.82 228.43 o 6 18 0 10475.98 10826.66 211.07 o 7 18 0 562.97 706.48 35.97 o 8 18 0 6592.60 6827.95 128.28 o 9 18 0 3456.16 3223.06 64.82 o 10 18 0 1086.51 939.22 32.05 o 11 18 0 697.00 794.07 36.71 o 12 18 0 1474.34 1573.17 44.08 o 13 18 0 433.82 532.97 31.72 o 14 18 0 881.52 1046.50 42.94 o 15 18 0 9548.89 9466.88 237.48 o 16 18 0 3396.88 3960.63 179.61 o 1 19 0 1059.19 1013.03 29.03 o 2 19 0 2302.01 2041.31 45.10 o 3 19 0 8033.27 7516.71 144.72 o 4 19 0 13207.91 12053.45 209.71 o 5 19 0 1560.14 1284.49 84.75 o 6 19 0 10698.46 9898.82 174.36 o 7 19 0 14712.10 13756.33 274.54 o 8 19 0 12161.25 11752.26 205.03 o 9 19 0 39.37 348.28 35.78 o 10 19 0 1036.32 1178.48 36.91 o 11 19 0 1533.60 1761.17 47.81 o 12 19 0 4518.80 4644.33 125.87 o 13 19 0 115.35 291.78 56.33 o 14 19 0 761.94 481.74 30.79 o 0 20 0 418.89 472.58 30.02 o 1 20 0 733.48 770.04 26.08 o 2 20 0 3344.94 3252.00 66.00 o 3 20 0 2388.29 2418.23 52.38 o 4 20 0 30.89 76.73 13.72 o 5 20 0 1378.58 1077.17 31.27 o 6 20 0 868.40 719.32 26.37 o 7 20 0 4823.28 4761.83 116.41 o 8 20 0 4097.22 4262.29 105.72 o 9 20 0 5564.71 5410.38 117.30 o 10 20 0 1138.99 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