#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/68/2206807.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_2206807_Fobs loop_ _publ_author_name 'Yuan, Xin' 'Wang, Ru-Ji' 'Shen, De-Zhong' 'Wang, Xiao-Qing' 'Shen, Guang-Qiu' _publ_section_title ; Cd~1.17~Zn~0.83~B~2~O~5~, a new cadmium zinc diborate ; _journal_coeditor_code WM6073 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i196 _journal_page_last i198 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 3.4147 _cell_length_b 6.5060 _cell_length_c 17.8263 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.6450 _[local]_cod_data_source_file wm6073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.21 _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, z+1/2' '-x, y+1/2, -z+1/2' '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 2 0 0 9678.38 7603.07 308.37 o 1 1 0 7826.27 6737.33 246.77 o 2 1 0 118.40 141.12 8.66 o 3 1 0 1031.21 1194.90 38.11 o 5 1 0 1174.77 1353.39 72.11 o 0 2 0 15192.04 11171.50 424.86 o 1 2 0 10487.33 8791.52 315.77 o 2 2 0 32.09 51.51 4.60 o 3 2 0 526.67 551.84 15.78 o 4 2 0 1737.30 1850.07 48.32 o 5 2 0 13.90 24.55 7.67 o 1 3 0 8156.25 7047.61 262.46 o 2 3 0 48.91 78.33 5.97 o 3 3 0 2920.88 2894.43 74.38 o 4 3 0 174.64 193.86 13.92 o 0 4 0 862.85 910.18 29.99 o 1 4 0 9295.80 8188.67 198.74 o 2 4 0 2967.10 2631.14 63.56 o 3 4 0 68.51 89.61 7.78 o 4 4 0 3961.09 3888.55 179.28 o 1 5 0 4365.02 4060.64 122.94 o 2 5 0 2362.20 2181.62 80.18 o 3 5 0 2656.26 2349.81 78.42 o 4 5 0 35.98 44.29 6.73 o 0 6 0 440.29 350.24 22.14 o 1 6 0 110.03 99.06 6.95 o 2 6 0 799.91 768.80 27.47 o 3 6 0 1842.07 1685.93 60.13 o 4 6 0 1531.92 1295.35 54.90 o 1 7 0 1217.87 1153.26 41.53 o 2 7 0 3367.45 3115.46 102.92 o 3 7 0 662.96 625.58 28.75 o 0 8 0 1945.25 1775.73 84.16 o 1 8 0 21.78 17.01 4.16 o 2 8 0 83.43 76.61 7.86 o 3 8 0 1911.41 1743.73 86.79 o 1 9 0 37.51 44.33 12.27 o 2 9 0 1453.37 1341.11 75.40 o 1 0 1 5797.93 5163.24 148.08 o 2 0 1 18375.23 11989.43 342.27 o 3 0 1 2342.79 2540.43 76.40 o 4 0 1 215.50 243.50 18.63 o -5 1 1 1424.59 1556.56 80.00 o -4 1 1 529.25 576.20 34.41 o -3 1 1 2612.48 2859.91 83.45 o -2 1 1 1898.81 1922.81 63.34 o -1 1 1 3312.03 3462.26 79.45 o 1 1 1 3312.03 3489.94 105.04 o 2 1 1 1898.81 1950.68 65.53 o 3 1 1 2612.48 2729.48 86.02 o 4 1 1 529.25 584.09 32.88 o 5 1 1 1424.59 1535.52 81.09 o -5 2 1 103.84 110.24 14.25 o -4 2 1 781.39 770.61 46.25 o -3 2 1 1230.35 1276.79 32.02 o -2 2 1 9169.03 8454.51 194.85 o -1 2 1 1074.20 1100.20 48.33 o 0 2 1 6328.57 5902.18 141.06 o 1 2 1 1074.20 1024.43 31.35 o 2 2 1 9169.02 8706.68 195.40 o 3 2 1 1230.35 1266.13 32.24 o 4 2 1 781.39 893.26 30.23 o 5 2 1 103.84 131.06 15.78 o -4 3 1 511.16 536.52 24.10 o -3 3 1 1657.53 1721.80 43.54 o -2 3 1 346.48 369.46 10.88 o -1 3 1 7137.04 6384.06 191.30 o 0 3 1 318.12 273.13 7.31 o 1 3 1 7137.04 6559.67 329.20 o 2 3 1 346.48 346.50 10.85 o 3 3 1 1657.53 1671.94 42.29 o 4 3 1 511.16 559.34 24.79 o -4 4 1 374.50 382.15 19.99 o -3 4 1 1284.00 1171.02 33.85 o -2 4 1 4671.31 4385.22 109.59 o -1 4 1 3754.31 3640.00 92.16 o 0 4 1 1314.37 1439.43 32.21 o 1 4 1 3754.30 3942.08 133.26 o 2 4 1 4671.31 4535.02 104.56 o 3 4 1 1284.00 1370.72 33.84 o 4 4 1 374.50 386.55 20.19 o -4 5 1 848.51 813.39 34.46 o -3 5 1 344.91 333.39 28.38 o -2 5 1 135.81 144.22 14.47 o -1 5 1 4277.49 4035.14 119.38 o 0 5 1 4900.23 4684.32 116.41 o 1 5 1 4277.48 3873.40 125.23 o 2 5 1 135.81 137.38 6.86 o 3 5 1 344.91 340.33 13.28 o 4 5 1 848.51 759.86 33.80 o -4 6 1 75.58 81.93 9.56 o -3 6 1 993.30 841.99 35.23 o -2 6 1 1972.46 1937.14 55.67 o -1 6 1 3752.61 3529.24 88.91 o 0 6 1 1896.05 1896.61 60.52 o 1 6 1 3752.61 3562.54 98.12 o 2 6 1 1972.46 1943.31 51.77 o 3 6 1 993.30 898.36 35.57 o 4 6 1 75.58 79.71 12.82 o -3 7 1 337.97 307.83 18.25 o -2 7 1 157.36 151.41 10.68 o -1 7 1 951.23 978.55 35.46 o 0 7 1 3983.79 3587.13 109.80 o 1 7 1 951.23 946.38 35.18 o 2 7 1 157.36 175.50 8.78 o 3 7 1 337.97 328.84 18.37 o -3 8 1 655.94 629.86 40.77 o -2 8 1 1203.40 1228.46 67.29 o -1 8 1 779.59 771.65 37.70 o 0 8 1 1438.90 1371.58 47.97 o 1 8 1 779.59 692.06 29.32 o 2 8 1 1203.40 1115.21 42.71 o 3 8 1 655.94 572.26 36.82 o -1 9 1 31.38 40.12 6.58 o 0 9 1 1634.34 1438.13 51.37 o 1 9 1 31.38 47.78 7.45 o 2 9 1 144.11 153.64 15.12 o 0 0 2 2205.89 1902.63 84.38 o 1 0 2 160.04 139.83 4.27 o 2 0 2 3601.83 3650.38 106.08 o 3 0 2 116.19 135.49 7.11 o 4 0 2 7302.52 7511.97 339.28 o -4 1 2 113.16 130.63 12.93 o -3 1 2 4524.45 4685.40 113.23 o -2 1 2 2271.69 2377.84 79.01 o -1 1 2 6192.12 5899.93 142.51 o 0 1 2 3796.34 3526.04 144.22 o 1 1 2 6192.12 6056.08 212.38 o 2 1 2 2271.69 2319.14 80.55 o 3 1 2 4524.45 4595.61 136.45 o 4 1 2 113.16 141.80 8.95 o 5 1 2 123.18 149.26 17.31 o -5 2 2 642.98 667.38 42.52 o -4 2 2 2867.03 2982.49 139.17 o -3 2 2 2337.92 2607.90 61.15 o -2 2 2 7.02 24.11 3.07 o -1 2 2 1392.87 1623.67 35.49 o 0 2 2 9416.58 6699.36 198.19 o 1 2 2 1392.87 1526.15 38.55 o 2 2 2 7.02 19.29 3.07 o 3 2 2 2337.92 2362.26 59.49 o 4 2 2 2867.03 3004.88 88.85 o 5 2 2 642.99 738.83 46.25 o -4 3 2 772.53 827.59 46.90 o -3 3 2 2006.92 2153.24 52.20 o -2 3 2 1319.45 1399.17 32.05 o -1 3 2 6471.33 5841.24 171.71 o 0 3 2 90.61 91.84 4.03 o 1 3 2 6471.33 5977.06 135.36 o 2 3 2 1319.45 1400.01 34.77 o 3 3 2 2006.93 1992.39 50.79 o 4 3 2 772.53 853.26 30.42 o -4 4 2 578.21 548.37 34.85 o -3 4 2 2405.39 2289.46 76.40 o -2 4 2 1742.59 1778.97 45.67 o -1 4 2 50.57 76.93 6.79 o 0 4 2 14421.36 12275.14 300.02 o 1 4 2 50.57 80.49 9.75 o 2 4 2 1742.59 1714.22 43.30 o 3 4 2 2405.39 2362.96 57.63 o 4 4 2 578.21 564.41 26.18 o -4 5 2 504.13 486.27 24.37 o -3 5 2 502.31 429.42 21.09 o -2 5 2 1936.96 1971.13 50.53 o -1 5 2 1455.61 1385.54 44.46 o 0 5 2 33.73 46.48 3.11 o 1 5 2 1455.61 1365.91 36.69 o 2 5 2 1936.96 1812.36 60.51 o 3 5 2 502.31 485.99 16.16 o 4 5 2 504.13 475.91 24.19 o -4 6 2 172.20 156.49 22.36 o -3 6 2 287.82 249.89 15.48 o -2 6 2 1424.75 1385.51 38.72 o -1 6 2 3434.82 3325.99 84.43 o 0 6 2 5829.75 5590.30 170.41 o 1 6 2 3434.82 3383.59 89.73 o 2 6 2 1424.76 1383.44 51.55 o 3 6 2 287.82 294.18 12.46 o 4 6 2 172.20 164.61 13.41 o -3 7 2 875.38 802.21 35.69 o -2 7 2 1045.45 933.91 29.85 o -1 7 2 697.70 655.64 21.53 o 1 7 2 697.70 725.28 27.59 o 2 7 2 1045.46 931.82 29.57 o 3 7 2 875.38 870.52 35.63 o -3 8 2 38.92 35.27 6.93 o -2 8 2 191.69 170.39 12.16 o -1 8 2 3790.79 3555.43 112.35 o 0 8 2 334.28 324.49 16.73 o 1 8 2 3790.78 3652.14 112.55 o 2 8 2 191.69 212.16 16.88 o 3 8 2 38.92 43.83 8.55 o -1 9 2 103.25 93.27 9.10 o 0 9 2 194.90 211.75 13.71 o 1 9 2 103.25 113.96 9.90 o 2 9 2 1256.53 1255.42 63.34 o 1 0 3 20005.11 13425.09 319.04 o 2 0 3 6724.02 6587.35 213.23 o 3 0 3 623.26 664.00 19.07 o 4 0 3 65.51 90.81 7.43 o -4 1 3 148.86 167.89 14.68 o -3 1 3 417.41 466.79 18.39 o -2 1 3 1929.19 2145.84 52.64 o -1 1 3 16628.65 11599.45 490.73 o 0 1 3 2410.31 2465.03 101.48 o 1 1 3 16628.65 12257.44 279.56 o 2 1 3 1929.19 2128.21 72.87 o 3 1 3 417.41 502.14 27.89 o 4 1 3 148.86 168.10 14.90 o -5 2 3 364.97 439.00 30.25 o -4 2 3 68.48 72.11 10.08 o -3 2 3 601.62 668.44 22.01 o -2 2 3 9436.87 8974.75 191.48 o -1 2 3 3683.50 3713.62 162.84 o 0 2 3 8917.96 6906.50 204.30 o 1 2 3 3683.51 3774.53 104.14 o 2 2 3 9436.87 8958.29 232.23 o 3 2 3 601.62 602.90 22.03 o 4 2 3 68.48 92.39 5.79 o 5 2 3 364.97 379.61 31.34 o -4 3 3 63.78 61.81 9.42 o -3 3 3 2636.64 2723.66 84.89 o -2 3 3 3945.44 3736.38 84.65 o -1 3 3 3623.79 3458.62 117.61 o 0 3 3 9582.15 7886.90 234.23 o 1 3 3 3623.79 3410.63 71.40 o 2 3 3 3945.44 3974.06 90.01 o 3 3 3 2636.64 2617.66 64.23 o 4 3 3 63.78 80.19 6.79 o -4 4 3 148.33 141.80 14.68 o -3 4 3 1384.18 1335.25 46.95 o -2 4 3 5587.18 5104.62 125.61 o -1 4 3 1574.40 1597.64 41.13 o 0 4 3 3837.02 3815.41 106.50 o 1 4 3 1574.40 1576.83 49.73 o 2 4 3 5587.17 5150.72 119.62 o 3 4 3 1384.18 1318.10 34.84 o 4 4 3 148.33 144.47 9.69 o -4 5 3 955.76 892.69 51.29 o -3 5 3 2498.60 2168.54 93.70 o -2 5 3 1976.80 1819.35 49.74 o -1 5 3 196.77 193.09 16.00 o 0 5 3 1169.57 1297.13 34.33 o 2 5 3 1976.80 1986.16 60.82 o 3 5 3 2498.60 2324.51 59.56 o 4 5 3 955.76 922.73 38.56 o -4 6 3 656.19 632.75 39.01 o -3 6 3 1443.13 1324.00 50.34 o -2 6 3 2206.94 2118.19 56.67 o -1 6 3 758.62 833.38 25.13 o 0 6 3 37.13 37.67 4.60 o 1 6 3 758.62 795.71 29.96 o 2 6 3 2206.93 2136.55 85.33 o 3 6 3 1443.13 1358.78 52.93 o 4 6 3 656.19 578.35 28.92 o -3 7 3 1421.40 1323.41 52.04 o -2 7 3 584.86 577.81 26.74 o -1 7 3 675.40 643.59 21.05 o 0 7 3 209.05 190.44 11.30 o 1 7 3 675.40 676.00 26.61 o 2 7 3 584.86 542.43 19.13 o 3 7 3 1421.40 1355.00 50.76 o -3 8 3 1014.97 893.24 39.23 o -2 8 3 961.43 862.88 57.64 o -1 8 3 1385.03 1277.73 46.25 o 0 8 3 84.20 174.24 16.44 o 1 8 3 1385.03 1308.68 46.30 o 2 8 3 961.43 1024.47 38.25 o 3 8 3 1014.97 883.70 49.53 o -1 9 3 1443.49 1327.79 48.74 o 0 9 3 974.09 861.24 34.48 o 1 9 3 1443.49 1331.62 48.41 o 2 9 3 48.47 57.20 9.86 o 0 0 4 13305.75 10784.65 249.27 o 1 0 4 6432.06 6099.82 172.91 o 2 0 4 1489.65 1747.68 43.54 o 3 0 4 2940.72 3094.73 194.30 o 4 0 4 1167.29 1302.32 45.01 o -4 1 4 2648.78 2846.82 130.41 o -3 1 4 1333.42 1460.10 48.26 o -2 1 4 3379.67 3558.05 85.75 o -1 1 4 2793.97 3036.41 134.79 o 0 1 4 35.31 43.40 4.38 o 1 1 4 2793.96 3092.47 71.07 o 2 1 4 3379.66 3514.75 103.91 o 3 1 4 1333.43 1549.93 48.03 o 4 1 4 2648.78 2807.94 87.55 o 5 1 4 674.24 760.75 40.55 o -5 2 4 166.92 207.56 19.51 o -4 2 4 1860.72 1989.20 94.46 o -3 2 4 1592.01 1671.89 54.42 o -2 2 4 2483.49 2564.57 55.80 o -1 2 4 9552.43 8542.05 248.21 o 0 2 4 13059.13 10084.75 408.54 o 1 2 4 9552.42 8100.85 216.18 o 2 2 4 2483.49 2514.22 69.25 o 3 2 4 1592.01 1685.89 42.08 o 4 2 4 1860.72 1950.38 50.09 o -4 3 4 333.84 355.06 24.55 o -3 3 4 4564.46 4385.97 175.89 o -2 3 4 1032.34 1008.71 22.99 o -1 3 4 5877.89 5682.25 241.09 o 0 3 4 13188.82 10418.27 308.63 o 1 3 4 5877.88 5480.31 247.23 o 2 3 4 1032.34 1061.38 26.81 o 3 3 4 4564.46 4474.47 104.39 o 4 3 4 333.84 340.47 12.99 o -4 4 4 1413.46 1360.18 71.45 o -3 4 4 80.10 87.08 7.78 o -2 4 4 718.67 703.47 22.40 o -1 4 4 2837.44 2912.13 101.67 o 0 4 4 1166.33 1298.31 42.22 o 1 4 4 2837.44 2994.44 101.26 o 2 4 4 718.67 680.93 23.78 o 3 4 4 80.10 95.60 5.49 o 4 4 4 1413.46 1422.12 47.03 o -3 5 4 1514.41 1363.93 86.57 o -2 5 4 2146.89 1987.55 70.04 o -1 5 4 1333.97 1413.87 38.63 o 0 5 4 12332.21 11572.54 360.95 o 1 5 4 1333.97 1503.04 47.26 o 2 5 4 2146.89 2267.49 67.97 o 3 5 4 1514.41 1459.30 38.07 o 4 5 4 120.07 157.86 12.61 o -3 6 4 554.29 499.03 24.43 o -2 6 4 732.52 670.88 40.55 o -1 6 4 532.74 513.70 17.03 o 0 6 4 5.54 14.88 3.14 o 1 6 4 532.74 514.80 25.53 o 2 6 4 732.53 751.39 31.45 o 3 6 4 554.28 509.27 23.74 o 4 6 4 1205.70 1119.31 67.07 o -3 7 4 421.03 412.91 22.35 o -2 7 4 1684.41 1614.77 69.70 o -1 7 4 4589.56 4383.74 111.88 o 0 7 4 1126.24 1111.86 47.56 o 1 7 4 4589.56 4575.32 135.52 o 2 7 4 1684.41 1719.22 75.57 o 3 7 4 421.03 405.02 22.37 o -3 8 4 911.50 821.97 37.44 o -2 8 4 136.99 131.66 10.90 o -1 8 4 350.06 344.17 17.41 o 0 8 4 665.36 653.29 27.19 o 1 8 4 350.06 314.74 16.84 o 2 8 4 136.99 138.03 10.84 o 3 8 4 911.50 827.59 46.90 o -1 9 4 963.29 876.18 40.44 o 0 9 4 93.09 64.86 7.59 o 1 9 4 963.29 890.45 35.40 o 2 9 4 1678.15 1489.71 73.42 o 1 0 5 513.83 628.36 24.99 o 2 0 5 6440.00 6821.16 163.35 o 3 0 5 2630.12 2898.22 102.13 o 4 0 5 762.29 877.29 32.54 o -4 1 5 188.04 217.64 16.44 o -3 1 5 3914.45 4163.83 183.45 o -2 1 5 4070.22 4576.24 107.44 o -1 1 5 185.43 234.22 15.01 o 0 1 5 933.50 1291.01 31.97 o 1 1 5 185.43 233.47 7.87 o 2 1 5 4070.22 4334.87 107.82 o 3 1 5 3914.45 4116.06 134.73 o 4 1 5 188.04 171.91 10.73 o 5 1 5 1185.12 1359.08 63.78 o -5 2 5 796.36 893.56 52.38 o -4 2 5 531.00 550.78 33.09 o -3 2 5 1810.56 1915.40 59.68 o -2 2 5 4968.91 4969.22 116.84 o -1 2 5 4913.01 4930.05 208.87 o 0 2 5 2106.08 1938.88 60.08 o 1 2 5 4913.01 4750.56 88.20 o 2 2 5 4968.91 5011.06 101.72 o 3 2 5 1810.56 1803.30 45.89 o 4 2 5 531.00 550.32 18.00 o 5 2 5 796.36 940.90 46.46 o -4 3 5 1544.35 1689.38 81.53 o -3 3 5 427.09 440.73 18.60 o -2 3 5 5505.19 5035.85 156.85 o -1 3 5 5738.09 5630.08 246.35 o 0 3 5 2233.44 2596.45 78.23 o 1 3 5 5738.09 5661.76 130.28 o 2 3 5 5505.19 5270.87 120.30 o 3 3 5 427.09 413.03 13.74 o 4 3 5 1544.35 1609.94 43.13 o -4 4 5 481.24 470.56 32.00 o -3 4 5 690.97 695.73 28.07 o -2 4 5 679.10 638.24 29.04 o -1 4 5 2968.35 3166.34 150.57 o 0 4 5 21.95 52.70 3.64 o 1 4 5 2968.35 3159.31 94.45 o 2 4 5 679.10 678.55 19.12 o 3 4 5 690.97 690.30 26.94 o 4 4 5 481.24 513.75 17.61 o -4 5 5 381.00 357.03 26.30 o -3 5 5 398.00 384.86 19.26 o -2 5 5 2039.92 1892.57 65.69 o -1 5 5 6928.24 6632.43 196.06 o 0 5 5 712.04 815.10 39.89 o 1 5 5 6928.24 6999.62 198.37 o 2 5 5 2039.92 2025.21 62.87 o 3 5 5 398.00 345.85 17.09 o 4 5 5 381.00 350.05 17.43 o -3 6 5 242.56 214.76 14.62 o -2 6 5 422.76 435.98 20.96 o -1 6 5 1038.21 1028.87 30.38 o 0 6 5 2325.04 2483.86 77.64 o 1 6 5 1038.21 1129.66 37.66 o 2 6 5 422.76 448.94 19.75 o 3 6 5 242.56 243.13 13.88 o -3 7 5 502.88 454.68 24.72 o -2 7 5 1528.14 1502.59 60.60 o -1 7 5 2011.54 2011.58 53.83 o 0 7 5 6350.33 6354.02 188.60 o 1 7 5 2011.54 1974.37 65.01 o 2 7 5 1528.14 1513.93 51.89 o 3 7 5 502.88 496.24 18.61 o -2 8 5 553.97 539.55 34.85 o -1 8 5 299.57 278.42 16.00 o 0 8 5 1472.82 1395.88 49.03 o 1 8 5 299.57 277.84 15.39 o 2 8 5 553.97 575.89 25.59 o 3 8 5 107.84 105.87 12.71 o -1 9 5 639.42 568.31 40.77 o 0 9 5 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