#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/59/2225930.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_2225930_Fobs loop_ _publ_author_name 'Wu, Yang' 'Yao, Ji-Yong' 'Zhang, Jian-Xiu' 'Fu, Pei-Zhen' 'Wu, Yi-Cheng' _publ_section_title ; Potassium zinc borate, KZnB~3~O~6~ ; _journal_coeditor_code MG2092 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i45 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 63.120 _cell_angle_beta 72.020 _cell_angle_gamma 68.990 _cell_length_a 6.7139 _cell_length_b 6.9301 _cell_length_c 7.0632 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file mg2092Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.28 _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 0 350.51 379.63 6.92 o 3 0 0 2190.23 2175.23 44.86 o 4 0 0 30.32 33.67 3.83 o 5 0 0 1284.40 1338.21 49.34 o 6 0 0 305.45 328.33 15.57 o 7 0 0 24.35 29.52 19.73 o 8 0 0 6.98 8.79 12.29 o -7 1 0 408.95 443.87 33.58 o -6 1 0 43.74 38.81 20.30 o -5 1 0 1513.38 1583.91 35.11 o -4 1 0 1016.54 971.45 32.54 o -3 1 0 2781.71 2832.65 25.29 o -2 1 0 682.76 646.84 9.76 o -1 1 0 398.84 418.81 8.45 o 0 1 0 50.38 50.30 1.74 o 1 1 0 2635.52 2488.41 14.01 o 2 1 0 45.31 58.54 2.63 o 3 1 0 572.23 633.69 10.41 o 4 1 0 455.60 454.01 11.67 o 5 1 0 676.68 715.99 24.15 o 6 1 0 534.32 536.96 20.58 o 7 1 0 894.27 948.21 51.68 o 8 1 0 17.71 13.16 12.13 o -7 2 0 803.46 806.74 49.46 o -5 2 0 221.62 226.85 18.99 o -4 2 0 265.02 266.08 11.74 o -3 2 0 372.77 388.64 9.89 o -2 2 0 28.77 29.18 3.29 o -1 2 0 966.52 915.41 10.87 o 0 2 0 1870.77 1742.52 23.90 o 1 2 0 405.22 419.84 9.06 o 2 2 0 7124.40 6325.08 28.32 o 3 2 0 154.36 193.87 5.77 o 4 2 0 3637.72 3529.73 64.56 o 5 2 0 422.37 433.04 13.02 o 6 2 0 220.22 223.97 11.46 o 7 2 0 1728.29 1656.94 77.39 o 8 2 0 45.95 57.76 13.66 o -6 3 0 400.96 390.15 32.18 o -5 3 0 745.48 705.13 42.90 o -4 3 0 234.38 246.60 19.09 o -3 3 0 4435.03 4196.06 60.09 o -2 3 0 727.22 709.90 20.01 o -1 3 0 4166.54 3571.78 61.25 o 0 3 0 4089.99 3778.86 108.41 o 1 3 0 0.15 1.48 1.03 o 2 3 0 1831.25 1778.77 32.06 o 3 3 0 2193.58 2279.45 41.64 o 4 3 0 138.73 131.96 7.33 o 5 3 0 964.91 961.96 21.75 o 6 3 0 4.14 7.21 3.41 o 7 3 0 4.13 5.31 4.05 o 8 3 0 29.06 22.68 6.25 o -5 4 0 728.33 719.43 48.54 o -4 4 0 0.28 1.53 3.09 o -3 4 0 897.77 923.08 27.49 o -2 4 0 652.26 636.20 20.06 o -1 4 0 104.75 102.88 7.52 o 0 4 0 1118.16 1085.38 24.79 o 1 4 0 583.87 583.62 32.21 o 2 4 0 39.62 47.91 4.78 o 3 4 0 403.68 392.88 10.78 o 4 4 0 818.46 857.61 18.77 o 5 4 0 192.96 188.18 11.66 o 6 4 0 887.26 913.90 26.26 o 7 4 0 963.70 964.34 29.65 o 8 4 0 31.31 26.52 9.58 o -4 5 0 157.82 153.96 15.96 o -3 5 0 45.43 47.41 10.36 o -2 5 0 386.42 383.02 16.78 o -1 5 0 699.84 698.89 27.03 o 0 5 0 44.45 54.70 9.35 o 1 5 0 951.29 977.67 24.17 o 2 5 0 1006.18 1014.76 26.29 o 3 5 0 394.74 393.94 16.17 o 4 5 0 2575.63 2540.42 42.76 o 5 5 0 39.60 42.33 7.03 o 6 5 0 944.19 927.55 26.88 o 7 5 0 577.01 535.97 19.68 o -3 6 0 1371.53 1334.68 44.15 o -2 6 0 195.53 186.04 13.47 o -1 6 0 1708.93 1670.18 66.03 o 0 6 0 1700.38 1673.66 50.20 o 1 6 0 494.72 497.94 19.22 o 2 6 0 1236.00 1287.07 39.67 o 3 6 0 40.66 43.81 6.05 o 4 6 0 269.93 278.71 11.53 o 5 6 0 154.11 148.86 14.49 o 6 6 0 1.88 2.25 2.72 o -2 7 0 28.52 22.46 13.25 o -1 7 0 177.48 166.45 19.19 o 0 7 0 284.06 298.67 34.50 o 1 7 0 70.47 75.08 10.93 o 2 7 0 16.28 14.53 5.78 o 3 7 0 178.56 188.89 11.99 o 4 7 0 550.73 541.78 19.00 o 5 7 0 24.70 22.96 6.14 o 2 8 0 318.23 360.21 16.84 o -4 -7 1 611.56 638.54 22.12 o -3 -7 1 125.34 124.58 10.83 o -2 -7 1 0.20 5.31 5.41 o -1 -7 1 301.84 293.29 20.09 o 0 -7 1 709.68 699.72 29.17 o 1 -7 1 25.23 17.81 7.42 o -6 -6 1 186.76 174.30 18.10 o -5 -6 1 843.58 844.44 25.38 o -4 -6 1 12.72 13.53 3.85 o -3 -6 1 2343.90 2414.66 45.39 o -2 -6 1 177.54 185.68 12.42 o -1 -6 1 722.44 758.48 28.88 o 0 -6 1 958.75 980.27 34.64 o 1 -6 1 27.35 24.32 11.67 o 2 -6 1 543.84 533.07 24.26 o 3 -6 1 125.04 104.15 29.29 o -6 -5 1 679.50 664.04 22.88 o -5 -5 1 658.83 665.67 20.75 o -4 -5 1 1.00 2.24 2.17 o -3 -5 1 868.96 892.62 20.81 o -2 -5 1 707.97 743.86 23.52 o -1 -5 1 828.32 831.58 24.99 o 0 -5 1 224.70 226.21 14.38 o 1 -5 1 12.51 20.40 9.06 o 2 -5 1 201.70 210.23 13.20 o 3 -5 1 184.27 175.13 12.94 o 4 -5 1 645.21 632.81 45.23 o -7 -4 1 382.59 361.58 22.66 o -6 -4 1 315.81 298.18 12.26 o -5 -4 1 112.41 108.25 11.56 o -4 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2595.81 2377.90 43.72 o 4 -2 1 853.14 842.61 15.73 o 5 -2 1 26.25 79.00 25.87 o 6 -2 1 1492.46 1474.06 69.58 o 7 -2 1 409.21 418.00 34.49 o -7 -1 1 261.27 276.59 25.48 o -6 -1 1 264.01 257.19 13.91 o -5 -1 1 194.56 205.50 10.61 o -4 -1 1 2084.33 2059.10 35.37 o -3 -1 1 486.33 519.13 11.42 o -2 -1 1 2146.52 2136.88 22.09 o -1 -1 1 4060.32 3752.21 23.53 o 0 -1 1 510.73 535.20 10.67 o 1 -1 1 3460.64 3050.85 22.43 o 2 -1 1 785.46 743.70 9.22 o 3 -1 1 737.31 741.93 13.63 o 4 -1 1 2449.50 2440.51 26.95 o 5 -1 1 4.67 7.81 2.51 o 6 -1 1 625.04 670.09 41.59 o 7 -1 1 155.29 146.21 19.31 o -7 0 1 382.90 398.38 30.79 o -6 0 1 1684.42 1740.51 50.16 o -5 0 1 20.78 25.45 5.28 o -4 0 1 3734.90 3643.77 119.37 o -3 0 1 1263.27 1280.16 13.80 o -2 0 1 1199.29 1233.46 12.35 o -1 0 1 851.08 821.90 7.13 o 0 0 1 675.55 659.78 10.18 o 1 0 1 436.10 455.31 5.94 o 2 0 1 206.10 200.55 6.06 o 3 0 1 148.67 169.98 4.11 o 4 0 1 278.80 304.15 7.73 o 5 0 1 35.65 38.10 2.74 o 6 0 1 688.86 767.21 43.24 o 7 0 1 1.62 3.55 6.19 o 8 0 1 633.09 656.76 43.31 o -7 1 1 247.47 277.19 73.26 o -6 1 1 1183.28 1213.10 39.20 o -5 1 1 202.44 216.46 14.09 o -4 1 1 436.73 470.25 22.53 o -3 1 1 4155.61 4111.08 35.13 o -2 1 1 198.30 200.17 5.50 o -1 1 1 5091.46 4740.59 49.85 o 0 1 1 1158.90 1156.80 9.77 o 1 1 1 1406.51 1372.68 8.59 o 2 1 1 284.40 300.17 6.35 o 3 1 1 5562.67 5066.86 35.96 o 4 1 1 550.84 549.49 17.70 o 5 1 1 606.58 630.91 13.68 o 6 1 1 1870.82 1846.14 35.60 o 7 1 1 26.04 39.56 18.49 o 8 1 1 918.33 948.81 54.28 o -7 2 1 169.51 137.47 49.76 o -6 2 1 45.43 40.18 27.19 o -5 2 1 143.96 152.18 10.50 o -4 2 1 861.67 900.69 48.78 o -3 2 1 214.64 231.18 10.97 o -2 2 1 3386.13 3191.47 27.96 o -1 2 1 2352.15 2165.53 37.39 o 0 2 1 3215.48 2910.32 25.17 o 1 2 1 3905.93 3336.00 21.16 o 2 2 1 174.33 189.05 3.98 o 3 2 1 3510.10 3497.56 27.85 o 4 2 1 1640.55 1640.18 16.49 o 5 2 1 461.32 466.10 10.59 o 6 2 1 16.59 19.26 3.67 o 7 2 1 163.51 148.18 11.97 o 8 2 1 633.56 620.23 27.49 o -6 3 1 758.27 733.54 45.23 o -5 3 1 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1539.91 26.79 o 4 5 1 163.19 156.80 7.75 o 5 5 1 6.92 10.34 3.18 o 6 5 1 223.49 218.40 10.51 o 7 5 1 329.70 307.56 12.73 o 8 5 1 0.13 2.91 4.77 o -3 6 1 172.88 152.46 17.37 o -2 6 1 1034.24 1050.07 37.54 o -1 6 1 80.63 71.96 11.86 o 0 6 1 180.52 190.25 13.57 o 1 6 1 8.88 10.35 3.44 o 2 6 1 73.47 78.49 7.19 o 3 6 1 13.77 16.35 3.27 o 4 6 1 139.76 150.12 8.22 o 5 6 1 208.19 223.76 12.27 o 6 6 1 14.29 11.83 4.46 o 7 6 1 529.26 528.12 18.99 o -2 7 1 179.21 171.42 14.28 o -1 7 1 802.54 759.24 45.95 o 0 7 1 747.52 768.33 29.60 o 1 7 1 3.69 3.00 3.32 o 2 7 1 740.20 773.96 28.95 o 3 7 1 904.07 862.28 58.04 o 4 7 1 143.28 144.75 8.80 o 5 7 1 961.68 989.04 28.47 o 6 7 1 89.68 79.85 11.28 o 0 8 1 1088.01 1161.71 62.02 o 1 8 1 77.13 76.34 11.67 o 2 8 1 333.56 353.31 15.91 o 3 8 1 234.49 238.86 14.72 o 4 8 1 1.36 1.48 2.60 o -4 -6 2 642.54 631.21 20.88 o -3 -6 2 52.84 54.78 6.99 o -2 -6 2 162.35 163.51 12.59 o -1 -6 2 124.23 123.51 14.11 o 0 -6 2 99.85 108.64 13.40 o 1 -6 2 21.48 20.33 7.18 o 2 -6 2 217.94 218.27 16.75 o -6 -5 2 248.59 240.37 16.91 o -5 -5 2 16.53 16.23 6.50 o -4 -5 2 8.54 11.49 4.38 o -3 -5 2 110.51 108.16 8.08 o -2 -5 2 995.16 1084.84 38.26 o -1 -5 2 11.01 14.25 5.16 o 0 -5 2 1462.77 1511.61 45.95 o 1 -5 2 583.05 591.11 26.86 o 2 -5 2 68.45 68.56 16.48 o 3 -5 2 1682.15 1693.21 54.83 o 4 -5 2 285.33 266.27 37.31 o -6 -4 2 53.61 44.01 9.72 o -5 -4 2 981.00 937.84 27.18 o -4 -4 2 165.59 158.53 8.15 o -3 -4 2 616.46 625.09 22.46 o -2 -4 2 159.99 166.93 14.18 o -1 -4 2 76.59 80.35 7.39 o 0 -4 2 519.81 542.00 26.11 o 1 -4 2 681.46 683.59 25.82 o 2 -4 2 262.78 249.44 15.55 o 3 -4 2 99.40 99.55 11.83 o 4 -4 2 53.05 55.55 18.05 o 5 -4 2 76.33 74.57 26.79 o -7 -3 2 1391.89 1385.51 45.57 o -6 -3 2 215.15 229.20 14.87 o -5 -3 2 381.70 380.39 13.85 o -4 -3 2 2161.98 2153.89 47.47 o -3 -3 2 27.02 29.21 5.58 o -2 -3 2 1473.82 1522.49 29.24 o -1 -3 2 36.64 36.69 5.82 o 0 -3 2 143.14 147.09 8.52 o 1 -3 2 2.01 4.54 2.74 o 2 -3 2 937.71 870.50 35.09 o 3 -3 2 162.98 167.71 18.14 o 4 -3 2 65.76 63.85 9.00 o 5 -3 2 1383.12 1361.18 63.74 o 6 -3 2 113.69 90.24 55.87 o -7 -2 2 256.07 243.80 16.40 o -6 -2 2 144.39 139.96 11.62 o -5 -2 2 20.57 21.84 6.47 o -4 -2 2 7.91 10.79 3.71 o -3 -2 2 1300.39 1354.83 21.98 o -2 -2 2 796.71 801.07 28.63 o -1 -2 2 456.62 453.78 14.92 o 0 -2 2 1800.26 1688.05 25.18 o 1 -2 2 2106.68 2170.62 61.55 o 2 -2 2 1104.67 1035.46 22.52 o 3 -2 2 3292.85 3078.32 42.19 o 4 -2 2 164.48 154.83 8.55 o 5 -2 2 226.88 228.34 20.59 o 6 -2 2 72.85 63.01 48.53 o 7 -2 2 144.69 97.49 62.80 o -7 -1 2 222.29 208.75 14.72 o -6 -1 2 124.62 121.35 17.13 o -5 -1 2 641.81 653.95 23.72 o -4 -1 2 173.39 177.96 6.71 o -3 -1 2 1122.96 1145.45 30.07 o -2 -1 2 3625.96 3474.42 24.45 o -1 -1 2 1261.07 1425.87 34.36 o 0 -1 2 6995.73 6102.61 85.31 o 2 -1 2 536.14 540.11 11.66 o 3 -1 2 149.12 139.24 4.82 o 4 -1 2 766.59 740.09 15.26 o 5 -1 2 8.63 7.36 6.50 o 6 -1 2 258.53 288.33 24.80 o 7 -1 2 443.56 440.16 33.91 o -7 0 2 1398.35 1469.90 69.49 o -6 0 2 2.59 6.12 4.65 o -5 0 2 2009.30 2027.31 45.22 o -4 0 2 134.97 133.43 9.66 o -3 0 2 372.39 389.16 15.69 o -2 0 2 3.95 5.24 1.78 o -1 0 2 170.45 181.39 5.48 o 0 0 2 660.15 704.82 13.39 o 1 0 2 405.17 408.92 7.01 o 2 0 2 1735.00 1651.71 11.94 o 3 0 2 97.35 99.23 6.91 o 4 0 2 1944.64 1993.62 58.76 o 5 0 2 1624.53 1635.18 61.12 o 6 0 2 485.46 497.43 29.90 o 7 0 2 1263.71 1330.66 64.04 o 8 0 2 81.38 54.68 35.25 o -7 1 2 72.99 49.48 42.93 o -6 1 2 131.53 137.11 11.51 o -5 1 2 147.11 135.06 10.66 o -4 1 2 140.49 139.77 10.00 o -3 1 2 1498.91 1568.39 24.45 o -2 1 2 1659.32 1677.37 60.73 o -1 1 2 1448.71 1394.07 14.19 o 1 1 2 39.55 49.22 1.69 o 2 1 2 2691.60 2449.39 19.09 o 3 1 2 995.06 1033.98 30.86 o 4 1 2 58.44 59.21 12.67 o 5 1 2 725.91 770.75 23.42 o 6 1 2 157.14 158.97 15.86 o 7 1 2 202.73 215.40 22.49 o 8 1 2 128.24 127.49 35.25 o -6 2 2 822.38 807.70 30.58 o -5 2 2 1097.09 1159.74 38.93 o -4 2 2 719.11 763.03 24.54 o -3 2 2 4165.86 4098.17 60.94 o -2 2 2 48.23 65.34 6.11 o -1 2 2 2751.66 2858.77 25.99 o 0 2 2 873.17 887.16 12.15 o 1 2 2 7.45 12.41 1.55 o 2 2 2 390.01 407.69 6.25 o 3 2 2 608.80 650.67 10.38 o 4 2 2 505.31 506.83 12.20 o 5 2 2 4.18 6.84 2.23 o 6 2 2 572.68 597.75 29.07 o 7 2 2 584.27 583.55 29.86 o 8 2 2 16.05 10.61 8.45 o -6 3 2 168.81 150.93 41.39 o -5 3 2 416.73 435.10 23.99 o -4 3 2 37.14 40.16 8.43 o -3 3 2 16.76 18.50 5.34 o -2 3 2 325.36 332.59 16.38 o -1 3 2 348.78 355.72 14.03 o 0 3 2 4.66 3.63 1.45 o 1 3 2 1341.31 1341.35 19.21 o 2 3 2 1607.84 1552.07 12.89 o 3 3 2 98.90 104.73 3.72 o 4 3 2 3252.59 3214.92 36.08 o 5 3 2 1840.32 1866.71 35.57 o 6 3 2 1480.71 1515.30 27.57 o 7 3 2 2927.64 2949.77 61.00 o 8 3 2 18.58 18.54 7.35 o -5 4 2 65.92 55.72 10.65 o -4 4 2 776.88 803.50 40.54 o -3 4 2 756.31 778.91 25.54 o -2 4 2 47.29 55.67 9.02 o -1 4 2 1116.20 1086.52 24.46 o 0 4 2 659.93 669.43 15.37 o 1 4 2 226.15 205.80 6.52 o 2 4 2 1572.19 1520.71 18.63 o 3 4 2 12.16 13.44 1.89 o 4 4 2 787.95 800.67 16.86 o 5 4 2 5.59 6.33 2.45 o 6 4 2 3.46 7.22 3.97 o 7 4 2 10.27 6.47 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