#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011298.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_2011298_Fobs loop_ _publ_author_name 'Barbier, Jacques' 'Park, Hyunsoo' _publ_section_title ; A new orthoborate, Sr~3~Ga~3~(BO~3~)~4~O(OH) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1057 _journal_page_last 1058 _journal_volume 56 _journal_year 2000 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _exptl_crystal_F_000 680.00 _[local]_cod_data_source_file br1297Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hsp1 in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.18 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 119.81 188.27 19.97 o 2 0 0 2311.02 2516.74 117.05 o 3 0 0 9204.95 9064.11 136.22 o 4 0 0 4947.34 5234.10 100.11 o 5 0 0 803.09 864.95 67.94 o 6 0 0 184.92 195.86 76.62 o 7 0 0 122.01 55.72 128.99 o 1 1 0 2301.10 2374.74 35.18 o 2 1 0 415.99 493.99 27.95 o 3 1 0 240.36 263.55 22.31 o 4 1 0 3371.90 3433.30 63.07 o 5 1 0 8051.74 8415.90 171.92 o 6 1 0 322.09 281.18 50.38 o 7 1 0 114.77 47.43 223.55 o 0 2 0 477.16 525.17 16.64 o 1 2 0 4200.81 4146.16 59.97 o 2 2 0 9780.69 10691.22 202.63 o 3 2 0 5824.11 5882.06 75.46 o 4 2 0 3575.68 3774.59 66.19 o 5 2 0 7808.08 8147.83 149.00 o 6 2 0 31.08 19.71 49.21 o 7 2 0 145.99 165.91 82.99 o 1 3 0 16005.90 13683.39 226.42 o 2 3 0 573.95 623.20 20.64 o 3 3 0 20013.26 19108.04 200.01 o 4 3 0 3172.93 3279.31 69.87 o 5 3 0 102.09 124.89 35.12 o 6 3 0 186.35 267.70 54.26 o 7 3 0 47.55 42.45 69.52 o 0 4 0 3257.09 3804.89 65.63 o 1 4 0 13030.62 12426.04 279.20 o 2 4 0 13394.05 12451.73 145.29 o 3 4 0 2711.35 2903.29 51.88 o 4 4 0 300.32 313.04 29.68 o 5 4 0 1564.18 1766.43 53.99 o 6 4 0 1816.42 2016.58 98.47 o 7 4 0 2141.02 2018.45 140.43 o 1 5 0 118.33 123.24 10.42 o 2 5 0 24665.47 22849.75 274.13 o 3 5 0 38.63 54.52 22.93 o 4 5 0 291.77 338.72 32.00 o 5 5 0 515.82 599.17 46.90 o 6 5 0 5648.50 5988.07 170.12 o 7 5 0 3191.17 3161.54 124.34 o 0 6 0 32515.71 27007.51 646.85 o 1 6 0 4287.56 4660.69 45.85 o 2 6 0 2380.41 2395.25 35.57 o 3 6 0 589.08 622.25 25.61 o 4 6 0 231.64 291.59 34.74 o 5 6 0 109.26 161.00 39.36 o 6 6 0 77.43 2.33 56.95 o 7 6 0 386.62 342.75 82.46 o 1 7 0 4040.81 4187.73 45.74 o 2 7 0 6817.73 6679.53 71.80 o 3 7 0 5254.81 5152.19 76.45 o 4 7 0 303.68 363.10 34.39 o 5 7 0 1420.32 1568.80 56.54 o 6 7 0 313.68 280.86 57.77 o 7 7 0 758.01 765.66 80.69 o 0 8 0 13905.37 13594.35 235.68 o 1 8 0 6180.59 6290.48 67.02 o 2 8 0 1509.83 1508.82 24.01 o 3 8 0 14722.43 14776.51 226.17 o 4 8 0 1538.45 1767.54 51.21 o 5 8 0 4028.73 4196.94 96.85 o 6 8 0 1354.55 1385.42 85.43 o 7 8 0 74.61 29.99 83.60 o 1 9 0 3060.92 3059.71 37.33 o 2 9 0 622.33 630.27 17.56 o 3 9 0 929.57 923.75 33.17 o 4 9 0 1524.99 1686.48 77.64 o 5 9 0 5592.56 5739.14 134.60 o 6 9 0 70.10 109.85 105.19 o 7 9 0 27.04 102.68 126.07 o 0 10 0 30436.15 26478.97 249.50 o 1 10 0 1741.68 1752.09 31.08 o 2 10 0 4311.99 4124.47 49.34 o 3 10 0 85.92 138.01 26.23 o 4 10 0 3570.37 3691.71 83.21 o 5 10 0 44.97 84.98 45.01 o 6 10 0 322.31 364.38 125.66 o 7 10 0 919.63 886.56 161.32 o 1 11 0 119.70 128.64 20.37 o 2 11 0 2511.18 2468.87 43.42 o 3 11 0 1099.67 1122.76 39.32 o 4 11 0 23.17 34.01 38.73 o 5 11 0 586.01 696.10 62.41 o 6 11 0 742.08 795.79 98.29 o 0 12 0 655.82 656.44 22.03 o 1 12 0 163.13 144.21 17.18 o 2 12 0 3591.10 3458.96 47.13 o 3 12 0 20.02 17.16 31.03 o 4 12 0 4070.95 3966.91 99.26 o 5 12 0 4240.49 4557.28 148.29 o 6 12 0 451.73 536.26 91.82 o 1 13 0 10485.04 9857.55 105.20 o 2 13 0 21.37 46.72 19.29 o 3 13 0 4452.03 4553.73 69.51 o 4 13 0 1601.83 1645.82 75.80 o 5 13 0 171.07 179.91 64.47 o 6 13 0 94.89 185.47 95.20 o 0 14 0 3259.53 3242.19 48.81 o 1 14 0 825.68 787.68 21.09 o 2 14 0 2299.71 2194.86 44.89 o 3 14 0 3.73 -23.69 28.58 o 4 14 0 233.07 161.56 69.32 o 5 14 0 405.08 400.90 70.76 o 6 14 0 29.87 111.66 149.63 o 1 15 0 1589.65 1632.48 30.06 o 2 15 0 1521.55 1601.27 41.87 o 3 15 0 131.86 109.35 26.31 o 4 15 0 599.80 653.33 67.39 o 5 15 0 1973.53 2011.46 100.99 o 0 16 0 9894.41 9172.43 119.16 o 1 16 0 220.34 206.40 20.71 o 2 16 0 267.57 303.96 26.61 o 3 16 0 2151.37 2053.08 54.89 o 4 16 0 408.65 442.71 64.40 o 5 16 0 21.98 -13.73 78.48 o 1 17 0 12.35 -17.36 22.75 o 2 17 0 2546.30 2431.93 54.24 o 3 17 0 2253.91 2343.18 82.89 o 4 17 0 290.24 302.64 67.15 o 5 17 0 718.59 637.14 78.14 o 0 18 0 98.79 112.56 51.87 o 1 18 0 799.26 796.01 52.24 o 2 18 0 217.23 286.41 42.20 o 3 18 0 1584.57 1578.28 70.37 o 4 18 0 613.30 483.67 81.92 o 1 19 0 393.62 415.31 54.90 o 2 19 0 353.13 427.38 125.01 o 3 19 0 295.95 282.57 50.33 o 4 19 0 84.74 91.90 61.53 o 0 20 0 2625.21 2622.87 116.92 o 1 20 0 1063.02 1144.03 64.82 o 2 20 0 1767.39 1950.83 233.62 o 3 20 0 678.39 640.79 83.95 o 1 21 0 112.21 39.56 68.44 o 2 21 0 1038.62 1152.92 134.58 o 0 22 0 21.55 -69.09 90.86 o 1 22 0 55.07 -52.05 122.08 o -7 0 1 338.69 234.76 129.64 o -6 0 1 2751.45 2891.49 113.08 o -5 0 1 672.85 862.40 67.48 o -4 0 1 1760.34 1823.54 69.71 o -3 0 1 900.14 952.36 42.69 o -2 0 1 90711.84 60072.68 1103.83 x 0 0 1 727.28 808.15 66.20 o 1 0 1 7764.32 7501.37 133.71 o 2 0 1 26046.37 25092.97 813.93 o 3 0 1 7854.10 8494.06 199.94 o 4 0 1 44.60 60.82 47.16 o 5 0 1 495.96 484.19 67.22 o 6 0 1 75.95 24.27 77.53 o 7 0 1 2908.58 2924.97 209.09 o -7 1 1 2878.66 2930.92 147.45 o -6 1 1 930.58 1041.48 59.47 o -5 1 1 112.47 73.70 37.53 o -4 1 1 39.56 50.50 25.08 o -3 1 1 5670.80 5750.02 78.05 o -2 1 1 1440.15 1887.10 46.42 o -1 1 1 371.55 462.61 16.18 o 0 1 1 84.12 155.55 8.85 x 1 1 1 2508.33 2507.29 57.58 o 2 1 1 4046.02 4095.93 93.38 o 3 1 1 11910.24 12196.22 193.98 o 4 1 1 3527.57 3830.97 68.35 o 5 1 1 13.54 23.72 42.40 o 6 1 1 6334.22 6487.27 211.44 o 7 1 1 14.39 -21.64 92.93 o -7 2 1 2378.47 2184.87 105.49 o -6 2 1 2576.09 2667.78 84.02 o -5 2 1 2795.81 3186.35 76.06 o -4 2 1 3204.73 3464.45 62.12 o -3 2 1 1995.58 2074.38 38.66 o -2 2 1 528.99 676.78 27.46 o -1 2 1 5364.42 5641.51 99.24 o 0 2 1 1044.29 1104.43 38.99 o 1 2 1 9550.59 9172.69 123.59 o 2 2 1 5941.61 6144.46 80.27 o 3 2 1 16919.44 16435.27 220.27 o 4 2 1 23.91 86.89 27.88 o 5 2 1 285.74 288.55 43.07 o 6 2 1 1348.80 1405.31 83.78 o 7 2 1 757.42 910.73 106.98 o -7 3 1 284.32 179.90 68.55 o -6 3 1 2.00 4.63 44.86 o -5 3 1 2909.19 3309.59 77.25 o -4 3 1 99.35 99.58 27.38 o -3 3 1 10253.92 9912.57 115.87 o -2 3 1 1307.04 1633.93 41.57 o -1 3 1 27897.62 24348.04 437.37 o 0 3 1 73.98 125.52 7.57 x 1 3 1 32208.44 28071.57 507.37 o 2 3 1 6949.90 7006.59 78.34 o 3 3 1 130.73 171.62 24.27 o 4 3 1 420.53 494.32 33.15 o 5 3 1 7.30 33.96 37.23 o 6 3 1 419.74 545.90 62.87 o 7 3 1 6.97 -50.87 75.56 o -7 4 1 696.02 748.19 74.45 o -6 4 1 774.12 818.97 60.19 o -5 4 1 1256.56 1284.54 48.08 o -4 4 1 3910.70 4300.11 103.79 o -3 4 1 8038.64 8070.91 147.07 o -2 4 1 1978.95 2215.40 74.04 o -1 4 1 5419.18 5833.99 113.11 o 0 4 1 25041.21 20400.72 365.71 o 1 4 1 495.70 475.61 15.28 o 2 4 1 103.10 167.45 18.13 o 3 4 1 7140.08 7364.63 85.68 o 4 4 1 4676.52 4818.45 84.12 o 5 4 1 1261.98 1296.20 47.36 o 6 4 1 508.16 506.25 74.56 o 7 4 1 210.83 208.56 80.51 o -7 5 1 44.29 -88.46 81.97 o -6 5 1 11.20 74.96 57.17 o -5 5 1 25.08 57.54 36.88 o -4 5 1 21661.07 21719.72 250.19 o -3 5 1 510.13 570.29 28.27 o -2 5 1 300.26 398.59 16.88 o -1 5 1 247.76 187.65 12.82 o 0 5 1 14623.99 13215.10 242.69 o 1 5 1 1719.60 1818.23 38.74 o 2 5 1 22.68 77.52 18.05 o 3 5 1 2271.29 2304.99 48.75 o 4 5 1 4408.13 4500.06 80.90 o 5 5 1 9689.65 9753.23 153.71 o 6 5 1 1650.52 1752.87 98.57 o 7 5 1 15.19 51.04 118.14 o -7 6 1 155.09 150.84 71.88 o -6 6 1 2.38 -32.94 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71.86 o -1 8 1 6840.93 6606.46 73.58 o 0 8 1 2514.71 2621.73 30.07 o 1 8 1 14693.45 13616.02 211.94 o 2 8 1 1688.12 1788.49 27.35 o 3 8 1 3278.27 3307.08 76.99 o 4 8 1 1546.69 1654.02 51.89 o 5 8 1 23.27 35.01 41.70 o 6 8 1 1945.02 2226.72 86.99 o 7 8 1 74.17 279.11 130.62 o -7 9 1 2588.46 3137.95 250.32 o -6 9 1 1008.84 1107.78 150.52 o -5 9 1 33.34 6.08 47.51 o -4 9 1 763.44 697.54 45.24 o -3 9 1 1716.19 1741.44 49.30 o -2 9 1 603.81 620.28 19.77 o -1 9 1 45.59 54.90 12.82 o 0 9 1 43.13 73.99 11.31 o 1 9 1 3117.06 2896.16 41.72 o 2 9 1 2412.93 2365.38 30.66 o 3 9 1 7175.66 7159.20 105.96 o 4 9 1 2360.73 2320.54 74.98 o 5 9 1 72.63 134.64 53.29 o 6 9 1 2588.29 2768.05 116.24 o -7 10 1 25.09 45.14 83.68 o -6 10 1 518.49 474.09 101.30 o -5 10 1 105.50 102.85 46.86 o -4 10 1 648.85 726.82 42.92 o -3 10 1 3069.96 3026.44 53.14 o -2 10 1 23084.40 20924.66 189.90 o -1 10 1 2792.18 2847.20 39.15 o 0 10 1 3632.01 3580.38 37.16 o 1 10 1 977.09 1011.24 22.50 o 2 10 1 6272.33 5942.80 57.33 o 3 10 1 74.71 19.57 26.52 o 4 10 1 1823.22 1940.29 55.01 o 5 10 1 718.04 746.47 74.20 o 6 10 1 118.96 120.60 73.88 o -6 11 1 102.46 -23.16 77.36 o -5 11 1 174.40 213.17 52.71 o -4 11 1 3441.69 3512.60 77.69 o -3 11 1 505.62 536.56 28.71 o -2 11 1 366.76 367.97 19.49 o -1 11 1 3988.96 3869.84 42.67 o 0 11 1 3316.53 3323.34 35.05 o 1 11 1 522.27 555.26 17.91 o 2 11 1 223.90 254.46 19.54 o 3 11 1 327.78 320.31 33.42 o 4 11 1 1327.69 1350.87 49.92 o 5 11 1 1719.65 1664.30 108.48 o 6 11 1 489.71 438.74 77.26 o -6 12 1 2719.47 2928.89 119.19 o -5 12 1 107.68 164.66 75.07 o -4 12 1 2990.85 3091.06 88.05 o -3 12 1 29.09 18.48 26.36 o -2 12 1 1847.70 1905.28 32.08 o -1 12 1 218.56 225.90 17.21 o 0 12 1 5577.22 5398.82 49.44 o 1 12 1 15.33 20.59 16.48 o 2 12 1 2829.80 2559.24 36.48 o 3 12 1 9655.46 9337.29 129.82 o 4 12 1 720.00 821.56 50.88 o 5 12 1 907.94 1025.66 96.20 o 6 12 1 439.53 562.66 78.92 o -6 13 1 153.27 174.11 75.13 o -5 13 1 2852.63 3129.26 287.15 o -4 13 1 104.05 131.30 53.66 o -3 13 1 3222.10 3419.63 55.09 o -2 13 1 233.13 238.14 20.51 o -1 13 1 8170.54 7730.12 94.61 o 0 13 1 381.91 395.08 16.84 o 1 13 1 7950.63 7520.18 82.74 o 2 13 1 4283.93 4003.68 50.57 o 3 13 1 248.06 227.20 36.98 o 4 13 1 351.26 356.69 50.35 o 5 13 1 79.72 149.91 84.09 o 6 13 1 30.30 154.17 74.35 o -6 14 1 56.76 22.85 71.66 o -5 14 1 2.21 17.46 67.14 o -4 14 1 1299.61 1361.65 65.37 o -3 14 1 14.98 36.94 24.99 o -2 14 1 2153.99 2173.44 41.06 o -1 14 1 267.54 258.39 20.97 o 0 14 1 1299.34 1331.63 25.41 o 1 14 1 38.48 14.77 20.05 o 2 14 1 0.55 18.44 19.71 o 3 14 1 240.68 230.38 32.09 o 4 14 1 442.61 565.09 63.51 o 5 14 1 174.54 154.15 73.86 o -5 15 1 257.42 255.50 85.04 o -4 15 1 975.14 1051.84 60.81 o -3 15 1 934.37 984.84 37.84 o -2 15 1 815.50 807.95 27.99 o -1 15 1 852.23 869.60 23.22 o 0 15 1 1149.75 1150.26 31.71 o 1 15 1 139.49 155.63 22.30 o 2 15 1 1343.96 1381.40 29.99 o 3 15 1 4549.14 4386.13 78.00 o 4 15 1 2501.19 2577.54 98.84 o 5 15 1 758.84 955.25 170.09 o -5 16 1 381.43 360.13 73.84 o -4 16 1 220.11 242.92 60.95 o -3 16 1 3.44 -9.62 37.56 o -2 16 1 9561.92 9169.48 88.26 o -1 16 1 23.54 47.13 19.60 o 0 16 1 53.13 51.02 21.81 o 1 16 1 2924.79 2934.35 49.63 o 2 16 1 1006.01 1059.52 29.80 o 3 16 1 263.78 236.55 53.99 o 4 16 1 61.02 44.73 64.59 o 5 16 1 53.37 -44.07 87.68 o -5 17 1 257.75 235.86 78.49 o -4 17 1 1471.28 1472.10 98.42 o -3 17 1 43.07 55.28 53.46 o -2 17 1 122.82 171.29 29.81 o -1 17 1 43.88 40.25 21.23 o 0 17 1 2829.44 2812.08 43.19 o 1 17 1 4234.01 3959.28 58.91 o 2 17 1 382.20 376.87 39.94 o 3 17 1 1808.38 1923.62 73.86 o 4 17 1 22.16 88.91 77.22 o 5 17 1 868.35 900.20 143.78 o -4 18 1 704.99 764.21 109.04 o -3 18 1 766.43 774.65 54.81 o -2 18 1 34.79 21.99 37.53 o -1 18 1 499.42 555.81 43.22 o 0 18 1 20.11 -10.60 38.52 o 1 18 1 1966.51 1828.51 66.59 o 2 18 1 638.62 608.75 151.41 o 3 18 1 2168.21 2166.59 75.15 o 4 18 1 233.00 349.81 72.55 o -4 19 1 537.33 509.67 63.09 o -3 19 1 40.74 36.64 47.32 o -2 19 1 7.14 -11.12 43.22 o -1 19 1 625.70 619.42 54.48 o 0 19 1 268.64 253.32 47.93 o 1 19 1 687.22 610.06 103.57 o 2 19 1 203.62 0.00 127.37 o 3 19 1 39.95 58.75 48.99 o 4 19 1 193.19 255.35 73.26 o -3 20 1 870.16 943.67 54.30 o -2 20 1 1347.21 1430.14 74.33 o -1 20 1 1285.13 1348.10 70.74 o 0 20 1 2605.39 2762.70 85.57 o 1 20 1 792.31 779.15 142.64 o 2 20 1 496.83 658.80 119.00 o 3 20 1 22.39 7.63 80.60 o -3 21 1 0.56 68.97 62.36 o -2 21 1 84.95 105.71 66.59 o -1 21 1 900.59 875.65 60.08 o 0 21 1 979.31 978.66 60.42 o 1 21 1 1.89 -70.08 97.89 o 2 21 1 254.49 105.21 111.59 o -1 22 1 351.70 312.57 61.47 o 0 22 1 149.87 102.89 54.89 o 1 22 1 97.42 118.92 87.30 o -7 0 2 281.52 207.14 115.67 o -6 0 2 1089.18 1145.22 76.59 o -5 0 2 7.29 -7.40 47.00 o -4 0 2 22713.99 20694.29 312.30 o -3 0 2 7587.15 7488.39 130.58 o -2 0 2 461.60 519.52 32.20 o -1 0 2 9766.27 9579.42 355.55 o 0 0 2 11822.41 10616.27 255.23 o 1 0 2 21334.59 19721.38 380.99 o 2 0 2 1492.07 1628.56 55.27 o 3 0 2 161.30 172.78 32.21 o 4 0 2 87.88 159.04 52.19 o 5 0 2 5847.53 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