#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/45/2224558.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_2224558_Fobs loop_ _publ_author_name 'Jiao, Zhi-Wei' 'Wang, Ru-Ji' 'Wang, Xiao-Qing' 'Shen, De-Zhong' 'Shen, Guang-Qiu' _publ_section_title ; LaZnB~5~O~10~, the first lanthanum zinc borate ; _journal_coeditor_code BR2126 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i1 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.667 _cell_angle_gamma 90.000 _cell_length_a 8.7923 _cell_length_b 7.6295 _cell_length_c 9.5665 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.6615 _[local]_cod_data_source_file br2126Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jzw-2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.56 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 6219.33 6741.27 258.26 o 4 0 0 2402.84 2379.88 103.72 o 6 0 0 16330.85 15511.07 684.02 o 8 0 0 6642.24 6200.48 253.42 o 10 0 0 6878.28 6658.30 293.11 o 12 0 0 1305.28 1334.69 74.64 o 1 1 0 6731.71 8543.87 190.21 o 2 1 0 36218.29 32321.60 1914.25 o 3 1 0 6245.45 6249.30 249.82 o 4 1 0 18898.45 17991.87 1601.03 o 5 1 0 2546.38 2729.45 121.06 o 6 1 0 428.41 450.87 25.05 o 7 1 0 70.81 63.18 14.07 o 8 1 0 26.89 22.84 8.24 o 9 1 0 211.40 217.36 23.47 o 10 1 0 4508.77 4304.15 131.21 o 11 1 0 1295.77 1337.90 47.37 o 12 1 0 3665.40 4029.03 130.08 o 13 1 0 812.04 963.78 37.87 o 0 2 0 2844.52 3254.63 116.47 o 1 2 0 17062.97 18984.91 1677.59 o 2 2 0 198.71 162.06 10.20 o 3 2 0 2888.06 3420.06 138.46 o 4 2 0 1527.06 1890.95 79.97 o 5 2 0 4207.87 4000.87 166.77 o 6 2 0 12068.99 11827.87 410.52 o 7 2 0 475.93 478.61 27.61 o 8 2 0 6803.80 6694.49 269.50 o 9 2 0 2884.84 2967.72 146.21 o 10 2 0 0.20 12.80 7.88 o 11 2 0 833.46 805.13 47.23 o 12 2 0 326.16 489.61 37.09 o 13 2 0 1382.89 1448.40 65.28 o 1 3 0 3186.79 3257.33 244.37 o 2 3 0 3292.25 3523.98 132.60 o 3 3 0 17041.63 17573.17 626.71 o 4 3 0 7125.47 8099.31 281.09 o 5 3 0 13719.22 13448.42 613.10 o 6 3 0 7297.13 7670.89 298.63 o 7 3 0 372.95 444.44 29.64 o 8 3 0 3067.85 3148.11 143.88 o 9 3 0 2093.36 1853.95 59.38 o 10 3 0 1994.54 1893.50 93.05 o 11 3 0 5111.65 5138.93 196.93 o 12 3 0 3.82 6.40 9.52 o 0 4 0 5972.43 6337.41 161.88 o 1 4 0 16908.73 17937.07 462.69 o 2 4 0 202.45 272.04 14.62 o 3 4 0 11612.95 12683.40 529.74 o 4 4 0 2352.07 2869.49 116.54 o 5 4 0 3404.60 3446.97 152.40 o 6 4 0 697.03 749.65 35.94 o 7 4 0 18717.86 17473.15 598.23 o 8 4 0 141.12 124.49 18.14 o 9 4 0 5013.55 4942.79 216.93 o 10 4 0 797.00 761.58 43.67 o 11 4 0 1647.11 1798.80 82.70 o 12 4 0 38.87 18.73 15.28 o 1 5 0 2.12 7.03 3.57 o 2 5 0 6.95 20.35 8.21 o 3 5 0 6222.99 6438.56 243.78 o 4 5 0 4599.66 4456.16 179.71 o 5 5 0 15892.64 15163.87 721.85 o 6 5 0 1210.33 1303.05 58.97 o 7 5 0 190.02 204.17 22.13 o 8 5 0 854.65 846.47 41.14 o 9 5 0 4885.60 4707.67 215.16 o 10 5 0 1102.46 1144.34 61.44 o 11 5 0 3792.48 4022.79 185.12 o 0 6 0 1455.45 1396.85 47.10 o 1 6 0 2098.52 2107.22 69.77 o 2 6 0 6111.38 5266.43 221.93 o 3 6 0 4.61 9.68 7.06 o 4 6 0 1800.92 1782.80 78.88 o 5 6 0 1693.51 1728.59 75.02 o 6 6 0 7264.16 6709.65 279.67 o 7 6 0 3726.20 3458.80 159.61 o 8 6 0 9001.62 8151.57 335.43 o 9 6 0 1117.15 1152.51 53.02 o 10 6 0 81.73 77.96 17.60 o 11 6 0 205.93 257.06 38.77 o 1 7 0 18.31 24.04 6.33 o 2 7 0 3574.21 3299.51 144.63 o 3 7 0 6609.44 6144.91 247.36 o 4 7 0 16679.68 14649.15 537.56 o 5 7 0 201.35 186.02 24.29 o 6 7 0 5845.79 5896.25 248.18 o 7 7 0 71.11 101.63 21.87 o 8 7 0 1467.34 1409.62 63.96 o 10 7 0 6302.95 6572.76 279.40 o 0 8 0 12887.15 11965.37 317.95 o 1 8 0 597.25 593.51 26.20 o 2 8 0 2314.18 2335.47 96.20 o 3 8 0 261.72 301.07 25.99 o 4 8 0 356.33 316.00 27.72 o 5 8 0 7.56 -0.49 7.55 o 6 8 0 3165.45 3186.73 149.84 o 7 8 0 979.38 996.72 49.59 o 8 8 0 2537.55 2660.62 128.16 o 9 8 0 112.71 134.80 26.66 o 1 9 0 625.25 603.32 26.67 o 2 9 0 7529.94 8074.27 333.08 o 3 9 0 267.72 355.01 31.10 o 4 9 0 3431.04 3207.88 152.18 o 5 9 0 2427.13 2526.50 122.17 o 6 9 0 0.07 2.63 8.86 o 7 9 0 57.00 53.74 18.57 o 8 9 0 0.23 14.93 9.19 o 0 10 0 4104.13 4135.41 177.12 o 1 10 0 5384.21 5437.30 412.16 o 2 10 0 180.47 167.09 27.55 o 3 10 0 31.92 22.67 15.44 o 4 10 0 1574.79 1678.47 73.08 o 5 10 0 1274.27 1399.32 62.96 o 6 10 0 339.35 312.44 36.43 o 1 11 0 2649.72 2895.07 96.56 o 2 11 0 0.03 11.32 10.99 o 3 11 0 5925.05 6669.03 291.87 o -13 0 1 3623.97 4117.54 177.33 o -11 0 1 1584.67 1596.19 83.29 o -9 0 1 7878.37 7127.17 301.49 o -7 0 1 22117.63 20482.35 880.47 o -5 0 1 3.76 49.73 9.19 o -3 0 1 20257.17 23161.22 683.65 o -1 0 1 5233.24 7546.37 473.19 o 1 0 1 18126.42 23531.80 2198.00 o 3 0 1 15335.61 15746.71 550.32 o 5 0 1 14073.74 14053.65 591.22 o 7 0 1 30834.21 30587.53 1167.41 o 9 0 1 36.67 28.92 12.98 o 11 0 1 114.57 98.63 23.87 o 13 0 1 541.96 638.32 46.27 o -13 1 1 234.40 261.98 24.78 o -12 1 1 1167.41 1233.46 39.99 o -11 1 1 6060.89 5868.63 176.68 o -10 1 1 3847.90 3710.95 105.08 o -9 1 1 4909.93 4469.48 135.21 o -8 1 1 2.39 10.56 6.40 o -7 1 1 2879.69 2861.99 173.93 o -6 1 1 8872.29 8519.06 221.98 o -5 1 1 10165.11 10833.90 354.49 o -4 1 1 4787.55 5680.35 146.06 o -3 1 1 12097.16 14050.17 348.54 o -2 1 1 14.52 46.02 17.59 o -1 1 1 222.73 283.20 16.01 o 0 1 1 869.26 999.38 20.36 o 1 1 1 698.39 815.24 29.39 o 2 1 1 1577.99 1687.85 57.77 o 3 1 1 19089.64 19387.93 1490.50 o 4 1 1 19741.85 21259.93 517.45 o 5 1 1 22339.41 22814.01 867.40 o 6 1 1 1635.49 1644.98 52.49 o 7 1 1 608.73 637.04 25.59 o 8 1 1 8861.51 9009.33 244.94 o 9 1 1 5505.37 5614.19 172.06 o 10 1 1 2525.52 2576.69 87.34 o 11 1 1 2446.22 2887.63 97.60 o 12 1 1 83.75 109.05 18.52 o 13 1 1 443.82 560.11 30.75 o -13 2 1 609.86 701.41 48.68 o -12 2 1 1582.79 1693.61 71.04 o -11 2 1 268.76 310.94 29.77 o -10 2 1 832.14 766.56 38.89 o -9 2 1 1685.85 1461.21 65.17 o -8 2 1 14437.10 13069.85 486.37 o -7 2 1 8903.01 8354.19 324.70 o -6 2 1 5978.85 6054.45 237.31 o -5 2 1 5318.51 5719.38 226.24 o -4 2 1 646.86 668.69 28.01 o -3 2 1 2894.24 3779.53 145.59 o -2 2 1 65.15 77.10 8.59 o -1 2 1 29525.42 30744.79 2348.69 o 0 2 1 5776.04 6297.34 185.75 o 1 2 1 16620.44 20635.61 573.18 o 2 2 1 42321.39 34271.85 981.81 o 3 2 1 45.77 39.19 9.72 o 4 2 1 265.11 311.31 16.85 o 5 2 1 804.88 769.53 36.78 o 6 2 1 15957.40 14258.44 688.90 o 7 2 1 2900.72 2904.79 119.56 o 8 2 1 7842.63 7132.62 286.03 o 9 2 1 2648.51 2839.35 134.43 o 10 2 1 114.80 113.63 22.73 o 11 2 1 175.81 174.34 29.03 o 12 2 1 330.09 380.03 36.76 o 13 2 1 4244.76 5053.56 249.46 o -12 3 1 3259.29 3672.36 164.54 o -11 3 1 309.64 324.33 36.09 o -10 3 1 5734.59 5082.26 211.05 o -9 3 1 15.32 21.67 10.01 o -8 3 1 94.03 81.01 18.28 o -7 3 1 334.05 335.35 25.44 o -6 3 1 7718.34 7627.78 285.20 o -5 3 1 390.62 436.73 23.75 o -4 3 1 20748.33 20488.88 742.96 o -3 3 1 35748.27 35836.29 1032.45 o -2 3 1 4671.84 4458.35 167.13 o -1 3 1 592.15 596.99 18.30 o 0 3 1 1173.77 1297.39 35.01 o 1 3 1 8313.61 8540.73 348.14 o 3 3 1 3318.68 4007.65 159.90 o 4 3 1 17600.43 15199.11 659.71 o 5 3 1 2035.98 2046.68 87.23 o 6 3 1 2070.15 1932.03 94.01 o 7 3 1 1844.41 1823.40 82.38 o 8 3 1 2404.40 2200.49 107.34 o 9 3 1 75.81 130.45 21.39 o 10 3 1 6808.78 6694.39 285.56 o 11 3 1 3457.79 3677.19 171.10 o 12 3 1 1864.73 2114.79 97.84 o -12 4 1 42.95 47.81 17.74 o -11 4 1 774.31 842.96 49.79 o -10 4 1 1326.84 1253.36 55.24 o -9 4 1 1610.78 1395.06 72.05 o -8 4 1 2270.06 2187.32 94.24 o -7 4 1 1423.79 1404.99 68.53 o -6 4 1 12831.85 12702.58 440.68 o -5 4 1 59.82 89.34 14.48 o -4 4 1 39.72 97.01 13.65 o -3 4 1 246.20 264.73 16.13 o -2 4 1 20611.11 19529.31 696.67 o -1 4 1 5759.06 5844.06 152.20 o 0 4 1 52717.75 54240.78 820.35 o 1 4 1 3021.36 3365.08 96.39 o 2 4 1 43.96 57.91 9.71 o 3 4 1 1336.19 1521.84 70.76 o 4 4 1 5800.13 6298.93 248.95 o 5 4 1 121.88 97.01 15.18 o 6 4 1 5432.10 4977.15 210.62 o 7 4 1 109.13 90.12 17.79 o 8 4 1 5781.87 5053.17 216.21 o 9 4 1 167.70 165.46 23.59 o 10 4 1 2549.49 2395.84 125.41 o 11 4 1 204.32 250.85 32.35 o 12 4 1 1669.20 1877.32 83.25 o -11 5 1 865.68 970.99 52.07 o -10 5 1 1148.07 1236.26 62.36 o -9 5 1 262.12 271.93 28.28 o -8 5 1 776.16 766.52 38.35 o -7 5 1 120.60 79.10 18.29 o -6 5 1 161.13 194.80 20.31 o -5 5 1 832.86 851.52 41.37 o -4 5 1 24552.24 21026.31 856.92 o -3 5 1 5280.16 5546.78 221.54 o -2 5 1 15492.14 14175.21 620.19 o -1 5 1 2650.50 2741.69 100.08 o 0 5 1 1909.62 1973.76 51.34 o 1 5 1 2888.36 2982.49 96.01 o 2 5 1 12116.45 11880.41 564.47 o 3 5 1 2317.92 2741.40 128.67 o 4 5 1 2519.74 2533.34 110.35 o 5 5 1 41.71 48.00 13.81 o 6 5 1 1504.80 1464.90 58.33 o 7 5 1 342.85 369.27 28.89 o 8 5 1 120.10 97.19 22.07 o 9 5 1 827.88 806.30 46.25 o 10 5 1 4671.90 4614.06 211.71 o 11 5 1 2179.99 2439.91 103.14 o -11 6 1 645.45 691.82 46.73 o -10 6 1 1006.57 1128.75 69.31 o -9 6 1 69.20 63.47 18.25 o -8 6 1 2611.63 2793.09 134.23 o -7 6 1 1351.04 1351.96 74.47 o -6 6 1 6679.77 6734.00 266.26 o -5 6 1 7860.25 8340.81 332.44 o -4 6 1 22.30 63.56 11.66 o -3 6 1 61.93 46.72 14.31 o -2 6 1 3773.45 3455.68 147.95 o -1 6 1 17273.12 18147.69 563.22 o 0 6 1 7302.06 7755.38 171.84 o 1 6 1 5741.39 5717.05 164.25 o 2 6 1 1174.40 1187.04 52.32 o 3 6 1 1034.43 1047.91 47.85 o 4 6 1 821.30 823.38 36.56 o 5 6 1 361.43 394.02 27.60 o 6 6 1 2158.05 2061.29 94.81 o 7 6 1 1331.58 1318.91 59.53 o 8 6 1 2386.61 2208.17 95.60 o 9 6 1 4198.31 3938.80 163.70 o 10 6 1 11.77 0.98 10.01 o 11 6 1 85.14 79.27 24.83 o -10 7 1 1301.07 1477.51 65.52 o -9 7 1 408.57 488.76 39.00 o -8 7 1 53.21 13.81 11.01 o -7 7 1 57.22 57.70 17.26 o -6 7 1 1307.91 1261.12 59.63 o -5 7 1 3996.72 3877.19 159.00 o -4 7 1 16.85 16.58 8.70 o -3 7 1 17145.33 14577.20 523.00 o -2 7 1 7.01 3.28 8.04 o -1 7 1 846.24 838.16 25.50 o 0 7 1 2003.57 1962.20 64.46 o 1 7 1 7998.23 8225.33 258.85 o 2 7 1 56.90 59.36 16.61 o 3 7 1 7400.17 7310.48 292.58 o 4 7 1 2657.24 2712.68 122.43 o 5 7 1 1874.19 1938.58 78.00 o 6 7 1 134.52 121.79 21.42 o 7 7 1 591.61 640.58 40.09 o 8 7 1 150.31 111.91 25.55 o 9 7 1 1903.06 2070.21 110.29 o 10 7 1 381.77 426.19 39.95 o -9 8 1 2204.00 2525.00 141.62 o -8 8 1 13.92 3.94 10.51 o -7 8 1 5922.12 5933.65 240.70 o -6 8 1 1596.45 1685.46 74.38 o -5 8 1 306.22 338.92 29.32 o -4 8 1 1700.27 1461.85 79.68 o -3 8 1 1900.06 1765.13 88.27 o -2 8 1 3368.97 3077.87 142.20 o -1 8 1 5384.66 5043.74 286.80 o 0 8 1 2039.65 1991.08 75.28 o 1 8 1 7083.46 6844.65 223.01 o 2 8 1 844.05 769.48 40.32 o 3 8 1 737.72 737.72 36.97 o 4 8 1 115.02 150.37 20.26 o 5 8 1 4986.59 4916.98 199.60 o 6 8 1 34.66 31.54 13.31 o 7 8 1 6028.11 6044.16 281.91 o 8 8 1 3.43 0.98 9.35 o 9 8 1 1436.24 1508.17 68.46 o -8 9 1 210.90 247.85 34.98 o -7 9 1 1088.26 1217.55 75.17 o -6 9 1 413.88 356.07 34.03 o -5 9 1 5484.92 5130.14 234.57 o -4 9 1 1610.80 1557.37 72.66 o -3 9 1 1126.45 1127.31 57.67 o -2 9 1 3061.33 2938.44 136.18 o -1 9 1 934.14 928.37 34.87 o 0 9 1 165.10 156.06 15.13 o 1 9 1 2.93 6.30 4.52 o 2 9 1 1431.12 1352.08 61.46 o 3 9 1 6071.29 5971.08 253.03 o 4 9 1 838.89 877.15 49.60 o 5 9 1 6272.69 5880.76 259.79 o 6 9 1 560.26 564.81 38.50 o 7 9 1 294.05 392.02 33.58 o 8 9 1 122.76 129.23 29.47 o -6 10 1 178.71 122.83 27.04 o -5 10 1 0.50 -7.06 7.06 o -4 10 1 306.27 406.27 35.91 o -3 10 1 646.47 723.42 43.44 o -2 10 1 2038.42 2310.30 106.48 o -1 10 1 798.39 847.52 32.57 o 0 10 1 1879.29 1859.33 62.38 o 1 10 1 1314.65 1437.31 54.75 o 2 10 1 3294.32 3328.30 162.09 o 3 10 1 990.93 1090.36 53.62 o 4 10 1 1121.75 1104.80 54.80 o 5 10 1 2041.30 2072.43 112.10 o 6 10 1 4172.01 4438.30 185.45 o -3 11 1 583.90 675.03 46.82 o -2 11 1 1655.68 1811.06 86.31 o -1 11 1 60.57 62.21 14.80 o 0 11 1 24.21 25.62 16.26 o 1 11 1 158.48 161.37 20.74 o 2 11 1 1002.28 1099.40 58.63 o 3 11 1 135.11 137.18 30.30 o -12 0 2 21.11 34.48 12.81 o -10 0 2 376.95 343.26 28.73 o -8 0 2 6324.60 6223.89 261.98 o -6 0 2 14592.92 15503.27 672.31 o -4 0 2 26.30 14.47 8.06 o -2 0 2 51401.58 52908.71 1148.88 o 0 0 2 18206.13 23442.43 374.21 o 2 0 2 5311.87 6070.17 262.97 o 4 0 2 1558.40 1655.07 71.46 o 6 0 2 5787.72 6192.70 244.51 o 8 0 2 10584.36 9940.11 389.62 o 10 0 2 2555.82 2652.67 120.29 o 12 0 2 6353.79 6767.90 306.43 o -13 1 2 1047.67 1227.90 81.94 o -12 1 2 1756.25 1901.58 66.38 o -11 1 2 7.84 16.33 17.32 o -10 1 2 5586.29 5347.56 153.30 o -9 1 2 1515.45 1379.54 81.94 o -8 1 2 35.87 22.77 6.91 o -7 1 2 57.84 87.41 31.75 o -6 1 2 1515.71 1607.58 66.26 o -5 1 2 10680.06 11450.40 369.75 o -4 1 2 55629.13 51130.44 976.28 o -3 1 2 22650.88 23672.11 510.05 o -2 1 2 4517.37 5165.75 223.43 o -1 1 2 1868.84 2328.79 81.01 o 0 1 2 2088.48 2548.92 69.34 o 1 1 2 2385.46 2584.98 48.05 o 2 1 2 34991.09 37496.95 1521.76 o 3 1 2 825.40 976.64 37.69 o 4 1 2 13139.11 13411.78 395.57 o 5 1 2 637.19 712.62 21.21 o 6 1 2 4074.55 4075.20 123.99 o 7 1 2 883.03 942.07 57.05 o 8 1 2 230.54 236.57 16.26 o 9 1 2 1541.13 1596.14 58.93 o 10 1 2 11304.49 11093.56 317.46 o 11 1 2 2366.41 2652.73 87.32 o 12 1 2 4020.14 4531.62 147.53 o 13 1 2 0.26 1.69 7.14 o -13 2 2 138.82 127.64 25.53 o -12 2 2 159.86 81.75 23.24 o -11 2 2 16.63 28.40 11.98 o -10 2 2 2785.69 2661.10 135.21 o -9 2 2 12.85 6.89 7.88 o -8 2 2 5963.70 5952.48 250.86 o -7 2 2 9878.56 10677.15 392.08 o -6 2 2 1131.84 1191.84 48.13 o -5 2 2 13337.25 13709.01 604.95 o -4 2 2 86.42 109.70 12.37 o -3 2 2 5277.89 5912.24 206.63 o -2 2 2 14300.85 15643.88 509.57 o -1 2 2 28028.79 29170.23 2219.27 o 0 2 2 12559.55 13902.60 321.73 o 1 2 2 3654.22 4254.59 208.36 o 2 2 2 8129.93 8012.02 351.70 o 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