#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/46/2214637.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_2214637_Fobs loop_ _publ_author_name 'Xia, Ming-Jun' 'Li, R. K.' _publ_section_title ; A new quaternary rare earth borate, CsLi~2~Gd~4~(BO~3~)~5~ ; _journal_coeditor_code FI2036 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i173 _journal_volume 63 _journal_year 2007 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.250 _cell_angle_gamma 90.000 _cell_length_a 10.6444 _cell_length_b 6.4661 _cell_length_c 20.0934 _exptl_crystal_F_000 1848.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file fi2036Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' clgb in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1162.69 _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, -z' 'x-1/2, -y, 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 5241.51 4423.97 301.12 o 4 0 0 4574.41 4935.08 162.64 o 6 0 0 1427.17 1537.96 57.42 o 8 0 0 28.21 227.53 73.13 o 10 0 0 254506.92 222755.23 4501.73 o 12 0 0 8.86 34.36 20.80 o 0 1 0 211619.63 208285.88 11019.04 o 1 1 0 739.19 637.74 32.05 o 2 1 0 44436.45 41713.82 1990.37 o 3 1 0 79.62 84.37 13.34 o 4 1 0 530.41 564.66 22.78 o 5 1 0 7621.13 6903.60 172.79 o 6 1 0 3017.99 2657.38 90.70 o 7 1 0 14454.22 12795.18 322.25 o 8 1 0 23438.77 21413.41 508.15 o 9 1 0 303.79 323.90 44.26 o 10 1 0 27204.36 26892.70 620.28 o 11 1 0 273.52 232.88 39.04 o 12 1 0 2478.28 2635.38 84.57 o 13 1 0 2455.04 2897.35 141.14 o 0 2 0 11352.05 10133.90 273.55 o 1 2 0 14279.11 13086.43 506.94 o 2 2 0 1050.92 850.29 59.51 o 3 2 0 45782.48 46276.85 1232.64 o 4 2 0 10292.46 9553.35 281.71 o 5 2 0 80232.57 75971.20 1791.36 o 6 2 0 12254.81 10951.33 339.37 o 7 2 0 62326.24 59503.52 1719.17 o 8 2 0 1660.51 1740.49 69.88 o 9 2 0 367.55 406.18 43.60 o 10 2 0 902.06 809.06 57.13 o 11 2 0 5603.25 5759.76 403.58 o 12 2 0 1002.49 1172.24 217.45 o 0 3 0 510813.59 471151.63 13910.08 o 1 3 0 2042.03 1861.67 46.98 o 2 3 0 1638.35 1635.32 82.29 o 3 3 0 11496.07 11615.57 378.27 o 4 3 0 16182.33 16799.00 605.67 o 5 3 0 8366.19 8022.64 242.63 o 6 3 0 28130.82 28200.55 762.20 o 7 3 0 187.13 150.82 30.70 o 8 3 0 41.50 29.56 29.51 o 9 3 0 3.15 -1.41 34.63 o 10 3 0 66350.70 62640.66 2184.40 o 11 3 0 136.15 138.60 46.20 o 12 3 0 197.31 284.32 70.59 o 0 4 0 263702.63 228919.41 13002.25 o 1 4 0 154.86 254.97 82.49 o 2 4 0 281.41 275.21 78.36 o 3 4 0 301.76 227.75 70.79 o 4 4 0 1885.87 2001.83 165.66 o 5 4 0 521.20 598.72 86.14 o 6 4 0 247.93 302.43 45.64 o 7 4 0 5679.06 6106.98 204.45 o 8 4 0 388.51 420.49 69.37 o 9 4 0 105.92 58.00 27.04 o 10 4 0 62637.85 63239.70 1586.88 o 11 4 0 66.78 60.75 33.24 o 0 5 0 480.44 861.30 50.90 o 1 5 0 1336.12 1360.49 50.27 o 2 5 0 51158.30 50272.50 1284.72 o 3 5 0 7001.68 7479.02 217.40 o 4 5 0 647.17 503.57 106.30 o 5 5 0 9135.09 9032.46 285.77 o 6 5 0 546.89 947.10 259.64 o 7 5 0 25323.16 29399.83 840.22 o 8 5 0 22172.64 25013.90 767.04 o 9 5 0 12.84 29.50 21.77 o 10 5 0 496.99 535.87 136.17 o 0 6 0 22346.38 21265.91 1055.05 o 1 6 0 14.41 16.20 16.16 o 2 6 0 6906.30 7605.87 567.04 o 3 6 0 1075.42 1140.20 90.19 o 4 6 0 25731.85 26042.26 863.50 o 5 6 0 1252.93 1174.45 202.26 o 6 6 0 36569.05 37394.91 1142.70 o 7 6 0 5017.59 6078.00 203.67 o 8 6 0 1197.35 1181.55 98.62 o 9 6 0 283.74 219.81 70.28 o 0 7 0 38595.94 41473.04 1275.36 o 1 7 0 2328.85 2603.98 84.89 o 2 7 0 7696.07 8351.49 273.25 o 3 7 0 6398.92 7284.41 337.79 o 4 7 0 18385.39 18484.30 934.31 o 5 7 0 5895.49 6569.72 518.53 o 6 7 0 14704.58 13439.95 721.58 o 7 7 0 4529.77 4664.96 210.41 o 0 8 0 2856.21 2897.25 124.84 o 1 8 0 82.64 191.32 85.97 o 2 8 0 254.37 313.06 60.80 o 3 8 0 3.39 84.39 32.23 o 4 8 0 3688.76 4091.98 167.40 o -13 0 1 966.52 1044.68 78.75 o -11 0 1 851.15 892.20 57.29 o -9 0 1 11806.80 10738.77 597.69 o -7 0 1 1042.59 1056.66 54.62 o -5 0 1 7817.29 6613.99 204.68 o -3 0 1 447.84 407.51 20.91 o -1 0 1 377.56 404.98 11.81 o 1 0 1 3370.86 3139.50 80.43 o 3 0 1 81.76 268.83 19.97 o 5 0 1 30400.96 26921.75 891.61 o 7 0 1 10.58 13.97 16.03 o 9 0 1 55.63 88.10 27.04 o 11 0 1 5200.33 5250.89 169.89 o 13 0 1 1449.34 1747.56 123.67 o -13 1 1 3776.35 4135.39 183.51 o -12 1 1 53628.65 52276.00 1806.28 o -11 1 1 2.68 3.33 13.17 o -10 1 1 340.44 341.25 34.58 o -9 1 1 16071.53 14613.21 356.31 o -8 1 1 1406.59 1325.66 45.69 o -7 1 1 22453.51 21041.99 600.79 o -6 1 1 2528.55 2281.14 70.20 o -5 1 1 5711.60 4600.91 121.95 o -4 1 1 3169.52 2913.09 134.50 o -3 1 1 7492.31 6052.55 207.70 o -2 1 1 417765.25 430495.84 9508.05 o -1 1 1 5395.94 5197.07 263.84 o 0 1 1 40.40 184.40 34.83 o 1 1 1 35328.18 32265.20 499.90 o 2 1 1 7083.50 6905.83 502.14 o 3 1 1 51662.72 47589.04 2477.35 o 4 1 1 8458.43 7965.82 193.69 o 5 1 1 27144.30 24518.58 542.39 o 6 1 1 96.94 192.82 37.58 o 7 1 1 64.60 34.27 17.28 o 8 1 1 118848.57 106355.17 2096.28 o 9 1 1 6230.39 5805.23 172.86 o 10 1 1 7.37 21.40 16.16 o 11 1 1 615.40 631.39 48.66 o 12 1 1 333.93 405.75 59.32 o 13 1 1 5269.25 6079.58 172.28 o -13 2 1 409.79 445.17 69.35 o -12 2 1 43908.62 43611.45 1187.73 o -11 2 1 130.28 187.21 50.05 o -10 2 1 22406.57 22038.71 639.75 o -9 2 1 9105.50 8939.10 285.85 o -8 2 1 12538.54 11914.70 408.84 o -7 2 1 5990.14 5706.16 179.22 o -6 2 1 4382.50 3776.44 152.21 o -5 2 1 5093.91 4436.07 151.36 o -4 2 1 35191.03 29875.64 926.76 o -3 2 1 3079.36 2532.69 164.29 o -2 2 1 334354.78 330069.91 4463.52 o -1 2 1 2541.12 2200.86 71.99 o 0 2 1 111984.65 104550.55 4115.05 o 1 2 1 20785.86 18310.32 457.20 o 2 2 1 10937.17 9416.35 250.83 o 3 2 1 8952.94 9162.20 294.86 o 4 2 1 26649.96 26487.39 686.62 o 5 2 1 19064.14 19013.20 539.56 o 6 2 1 48075.48 45200.43 1441.59 o 7 2 1 8.28 36.38 19.71 o 8 2 1 93151.24 85730.33 2354.24 o 9 2 1 67.16 81.23 33.36 o 10 2 1 7673.32 7272.21 1003.25 o 11 2 1 955.34 1013.39 92.64 o 12 2 1 3.44 20.38 15.15 o -12 3 1 23073.65 24712.58 750.60 o -11 3 1 485.74 431.11 60.38 o -10 3 1 1113.46 1185.27 100.43 o -9 3 1 29658.35 28374.20 801.98 o -8 3 1 4016.01 3958.32 122.48 o -7 3 1 19751.16 18898.87 536.45 o -6 3 1 5908.24 5299.86 184.42 o -5 3 1 5427.04 4801.04 187.22 o -4 3 1 7325.36 6752.50 226.43 o -3 3 1 5479.06 5946.01 363.39 o -2 3 1 272405.69 255055.69 4122.43 o -1 3 1 3449.97 3224.28 85.72 o 0 3 1 25612.16 25176.46 1545.09 o 1 3 1 43256.98 38878.20 1649.53 o 2 3 1 13957.59 13358.45 423.76 o 3 3 1 30178.77 25715.90 813.08 o 4 3 1 20012.97 22737.17 849.83 o 5 3 1 57142.01 59064.86 1906.20 o 6 3 1 2995.94 2917.34 97.65 o 7 3 1 370.84 442.68 93.79 o 8 3 1 72355.89 71455.16 5704.60 o 9 3 1 928.50 1025.90 61.88 o 10 3 1 2511.91 2627.01 109.94 o 11 3 1 10.55 37.15 22.62 o 12 3 1 265.73 203.52 46.06 o -11 4 1 70.47 64.65 27.73 o -10 4 1 7607.49 7728.12 228.50 o -9 4 1 4879.87 4571.54 221.67 o -8 4 1 10119.48 10655.63 352.43 o -7 4 1 162.94 150.19 44.95 o -6 4 1 16818.17 17426.71 571.21 o -5 4 1 3523.45 3502.59 304.86 o -4 4 1 39417.03 40492.89 1146.46 o -3 4 1 9.40 83.20 36.94 o -2 4 1 60354.41 59208.51 2073.90 o -1 4 1 784.29 863.04 35.53 o 0 4 1 38091.71 34554.50 733.53 o 1 4 1 340.69 394.40 30.63 o 2 4 1 26109.12 23610.71 712.48 o 3 4 1 1191.88 1169.86 190.98 o 4 4 1 27906.13 25839.48 1262.52 o 5 4 1 2336.73 2564.03 225.48 o 6 4 1 21239.46 23195.53 707.25 o 7 4 1 18.84 18.31 19.24 o 8 4 1 19225.07 22103.86 890.54 o 9 4 1 7.01 -10.90 32.07 o 10 4 1 7057.02 7463.50 255.10 o 11 4 1 3805.31 4245.48 212.76 o -10 5 1 161.18 108.87 37.17 o -9 5 1 304.73 403.29 59.84 o -8 5 1 23752.51 26380.15 1652.84 o -7 5 1 3684.80 3864.35 175.40 o -6 5 1 20378.80 23710.16 893.25 o -5 5 1 4147.22 4825.40 215.05 o -4 5 1 5378.90 5384.23 460.05 o -3 5 1 313.45 350.83 47.91 o -2 5 1 100628.76 99475.13 2738.56 o -1 5 1 0.61 12.40 12.76 o 0 5 1 734.86 828.78 40.87 o 1 5 1 2446.31 2463.87 118.02 o 2 5 1 32445.11 30690.14 871.19 o 3 5 1 8629.45 8142.38 228.86 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128.92 o -1 7 1 0.38 18.19 34.52 o 0 7 1 3305.45 3523.38 102.58 o 1 7 1 651.01 750.20 63.32 o 2 7 1 4228.27 4629.72 378.46 o 3 7 1 1727.17 1948.91 115.31 o 4 7 1 9578.25 9375.93 341.40 o 5 7 1 3467.79 3669.75 523.78 o 6 7 1 1916.75 1611.22 159.91 o 7 7 1 6.93 8.24 27.96 o -4 8 1 14097.74 15548.01 526.06 o -3 8 1 214.84 181.32 51.52 o -2 8 1 23501.04 26063.30 802.07 o -1 8 1 780.26 1057.08 69.75 o 0 8 1 12427.07 13909.58 302.37 o 1 8 1 75.43 84.97 41.06 o 2 8 1 12716.15 14631.43 1093.73 o 3 8 1 6.12 50.81 37.16 o -12 0 2 450.09 455.28 61.71 o -10 0 2 2412.62 2210.80 129.43 o -8 0 2 66.28 40.07 23.38 o -6 0 2 11.98 59.60 22.76 o -4 0 2 948657.19 940905.63 53157.90 o -2 0 2 6805.22 7346.14 221.06 o 0 0 2 248.66 321.33 30.61 o 2 0 2 982.13 1130.55 49.40 o 4 0 2 7459.32 7479.03 240.10 o 6 0 2 569646.25 506365.50 6658.88 o 8 0 2 430.37 518.80 41.68 o 10 0 2 121.13 104.42 33.91 o 12 0 2 412.42 503.66 64.00 o -13 1 2 41.00 -5.80 23.74 o -12 1 2 10480.23 9861.00 318.22 o -11 1 2 12736.90 12538.44 418.97 o -10 1 2 1948.56 2001.12 66.83 o -9 1 2 2087.99 2220.54 83.11 o -8 1 2 39.19 54.78 18.22 o -7 1 2 3358.54 2995.05 89.77 o -6 1 2 28824.04 25248.25 520.11 o -5 1 2 632.67 606.14 88.21 o -4 1 2 53624.38 44970.00 1984.49 o -3 1 2 1.81 14.40 13.46 o -2 1 2 49727.49 54095.65 2526.60 o -1 1 2 10968.82 10024.17 347.53 o 0 1 2 344.15 395.98 15.17 o 1 1 2 6905.85 6065.49 276.17 o 2 1 2 5496.43 5715.10 484.49 o 3 1 2 4340.13 3762.86 174.36 o 4 1 2 81837.42 81465.98 3211.72 o 5 1 2 5827.49 5241.87 138.62 o 6 1 2 43072.16 38541.56 1250.76 o 7 1 2 1368.35 1288.67 57.86 o 8 1 2 6441.13 6650.70 174.35 o 9 1 2 4883.13 4751.93 128.62 o 10 1 2 40.44 78.92 27.83 o 11 1 2 1168.05 1287.69 60.32 o 12 1 2 1782.22 2007.43 76.27 o -13 2 2 118.98 116.83 37.59 o -12 2 2 112.89 92.87 28.36 o -11 2 2 34407.82 34562.17 951.24 o -10 2 2 8530.57 8484.74 284.21 o -9 2 2 35343.45 32383.55 872.82 o -8 2 2 7937.38 7311.53 227.08 o -7 2 2 8262.40 7261.05 244.14 o -6 2 2 2491.21 2379.17 71.05 o -5 2 2 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5237.44 139.86 o 2 3 2 40246.52 40150.77 2680.17 o 3 3 2 1249.17 1040.80 142.15 o 4 3 2 1405.21 1870.83 84.02 o 5 3 2 649.94 871.99 164.72 o 6 3 2 125860.49 127159.01 3128.71 o 7 3 2 2292.05 2328.98 84.23 o 8 3 2 279.64 273.86 89.89 o 9 3 2 5276.08 5632.70 212.08 o 10 3 2 3381.46 3463.32 115.51 o 11 3 2 179.03 397.34 196.37 o 12 3 2 8241.25 9181.83 272.96 o -11 4 2 5284.16 5792.12 175.84 o -10 4 2 120.57 170.83 35.93 o -9 4 2 6.08 10.78 15.81 o -8 4 2 27.99 151.14 31.71 o -7 4 2 275.46 300.69 40.71 o -6 4 2 1148.13 1252.75 64.45 o -5 4 2 4.72 31.94 17.87 o -4 4 2 172442.23 167125.89 4846.91 o -3 4 2 96.72 197.34 26.27 o -2 4 2 769.16 785.43 40.95 o -1 4 2 1767.50 1599.22 49.74 o 0 4 2 4182.34 3801.78 98.03 o 1 4 2 101.48 107.55 22.71 o 2 4 2 245.35 187.98 62.20 o 3 4 2 2608.65 2257.63 139.49 o 4 4 2 2183.42 1942.89 216.37 o 5 4 2 1773.74 1758.40 98.25 o 6 4 2 132813.47 142615.02 6672.30 o 7 4 2 3.78 8.43 18.47 o 8 4 2 8.95 55.48 28.86 o 9 4 2 712.13 868.54 76.11 o 10 4 2 917.17 971.51 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