#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217964.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_2217964_Fobs loop_ _publ_author_name 'Smith, Robert W.' 'Hu, Chunhua' 'DeSpain, Christopher D.' _publ_section_title ; Dirubidium digallium oxide bis(orthoborate) ; _journal_coeditor_code MG2048 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i23 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.246 _cell_angle_gamma 90.000 _cell_length_a 8.8115 _cell_length_b 7.7224 _cell_length_c 11.9974 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8075 _[local]_cod_data_source_file mg2048Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C6SM4fs(Smith-CD1-3) P2(1)/c 297K Rb2Ga2O(BO3)2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 403.39 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 196.43 203.54 14.92 o 2 0 0 516.49 736.44 50.92 o 3 0 0 1633.76 1954.41 108.31 o 4 0 0 5137.58 6679.97 308.84 o 5 0 0 17519.17 20138.14 884.61 o 6 0 0 16738.61 18880.51 830.89 o 7 0 0 157.07 239.57 99.12 o 8 0 0 14015.25 13595.99 786.82 o 9 0 0 4400.63 4374.36 408.72 o 10 0 0 4499.71 4726.75 453.76 o 1 1 0 122.51 134.04 16.66 o 2 1 0 125.20 293.39 31.65 o 3 1 0 336.10 451.93 31.08 o 4 1 0 42486.00 48224.46 1342.55 o 5 1 0 2215.34 2318.53 97.00 o 6 1 0 13178.51 14264.34 409.91 o 7 1 0 342.41 397.03 72.95 o 8 1 0 465.87 544.50 108.04 o 9 1 0 4957.24 4698.08 239.89 o 10 1 0 1643.15 1789.56 223.07 o 0 2 0 10557.85 10228.15 464.21 o 1 2 0 2069.84 2003.21 61.33 o 2 2 0 4058.05 3920.60 131.10 o 3 2 0 755.90 1089.06 61.40 o 4 2 0 26.56 24.55 54.51 o 5 2 0 570.12 633.15 65.94 o 6 2 0 1859.51 1732.28 88.09 o 7 2 0 100.46 112.62 80.88 o 8 2 0 314.71 148.40 111.98 o 9 2 0 130.38 209.08 126.49 o 10 2 0 311.97 236.20 144.95 o 1 3 0 74.71 -28.40 31.76 o 2 3 0 1625.67 1339.16 63.19 o 3 3 0 392.35 408.65 51.65 o 4 3 0 32768.66 34119.54 1039.14 o 5 3 0 214.90 219.77 71.59 o 6 3 0 3099.45 3175.39 145.87 o 7 3 0 410.83 463.86 89.97 o 8 3 0 62.78 73.21 97.57 o 9 3 0 8365.80 8184.70 344.30 o 10 3 0 1315.83 1490.20 173.24 o 0 4 0 53738.32 55251.96 2483.32 o 1 4 0 1385.27 1214.27 77.39 o 2 4 0 8669.45 8944.28 266.26 o 3 4 0 4709.96 4619.90 153.76 o 4 4 0 97.22 133.38 65.86 o 5 4 0 1571.42 1553.39 99.91 o 6 4 0 1645.28 1710.38 144.41 o 7 4 0 129.77 45.20 93.49 o 8 4 0 1910.29 1865.58 138.89 o 9 4 0 2320.10 2197.15 201.29 o 1 5 0 5607.78 5127.25 179.99 o 2 5 0 2182.04 2218.75 100.78 o 3 5 0 16.04 104.78 76.13 o 4 5 0 2155.43 2250.57 126.63 o 5 5 0 3636.41 3590.72 175.95 o 6 5 0 12087.04 11451.87 411.70 o 7 5 0 3663.33 3697.80 285.40 o 8 5 0 170.85 52.70 121.77 o 9 5 0 46.27 -137.35 182.43 o 0 6 0 1766.58 1633.61 125.20 o 1 6 0 34.64 -60.57 60.57 o 2 6 0 2065.78 2011.19 111.17 o 3 6 0 3043.90 2898.97 136.04 o 4 6 0 360.44 415.96 127.02 o 5 6 0 1257.61 1262.49 121.87 o 6 6 0 590.73 564.27 117.17 o 7 6 0 107.97 62.35 141.39 o 8 6 0 661.39 368.27 137.14 o 1 7 0 795.84 714.38 89.88 o 2 7 0 14.60 -108.20 108.20 o 3 7 0 25.56 -114.22 114.22 o 4 7 0 3455.65 3588.07 228.90 o 5 7 0 2461.43 2591.30 171.87 o 6 7 0 3041.71 2880.36 240.68 o 7 7 0 748.05 923.34 148.23 o 0 8 0 5236.92 5169.98 352.59 o 1 8 0 924.45 819.58 110.09 o 2 8 0 7409.98 7870.25 300.54 o 3 8 0 9450.79 10536.55 439.18 o 4 8 0 10.51 42.18 135.69 o 5 8 0 346.43 274.44 207.95 o 1 9 0 825.56 816.68 147.74 o 2 9 0 360.09 460.13 124.95 o 3 9 0 0.38 15.35 152.46 o -10 1 1 387.14 446.90 199.31 o -9 1 1 1797.50 2143.29 224.04 o -8 1 1 6373.79 7024.20 294.01 o -7 1 1 606.29 646.75 99.76 o -6 1 1 92.06 62.20 55.23 o -5 1 1 8753.84 9856.14 311.79 o -4 1 1 1137.52 1282.06 102.77 o -3 1 1 88909.30 103712.66 2877.67 o -2 1 1 809.73 865.69 39.84 o -1 1 1 5542.13 4981.02 133.22 o 0 1 1 24.67 29.95 16.39 o 1 1 1 7224.27 7007.79 174.47 o 2 1 1 379.53 384.39 36.15 o 3 1 1 6922.94 6913.64 221.74 o 4 1 1 353.49 387.79 42.84 o 5 1 1 44676.84 48265.82 1349.78 o 6 1 1 5049.27 5180.35 172.71 o 7 1 1 1080.63 1059.23 78.71 o 8 1 1 53.63 113.01 107.07 o 9 1 1 1541.39 1413.51 144.57 o 10 1 1 3116.68 2863.22 279.47 o -10 2 1 1931.68 2056.48 184.00 o -9 2 1 12281.67 12852.75 486.34 o -8 2 1 206.81 249.32 109.71 o -7 2 1 13404.54 14276.15 454.51 o -6 2 1 251.08 239.51 51.46 o -5 2 1 2756.47 2721.32 148.20 o -4 2 1 2896.97 2952.18 114.98 o -3 2 1 11960.33 11946.11 369.35 o -2 2 1 931.89 968.03 47.94 o -1 2 1 20603.52 21494.09 557.59 o 0 2 1 81.19 41.04 32.28 o 1 2 1 116355.98 114801.25 3184.85 o 2 2 1 5910.31 5911.34 173.82 o 3 2 1 10326.02 11871.07 369.33 o 4 2 1 6473.76 6864.16 227.19 o 5 2 1 6202.24 6350.52 217.84 o 6 2 1 6576.75 6692.81 235.14 o 7 2 1 9011.22 9796.42 329.81 o 8 2 1 5.44 150.92 115.09 o 9 2 1 1917.95 1864.51 166.46 o 10 2 1 4473.86 4202.49 244.28 o -10 3 1 5.80 251.79 235.65 o -9 3 1 105.54 186.76 125.74 o -8 3 1 760.28 902.24 105.88 o -7 3 1 415.07 369.02 103.24 o -6 3 1 3259.76 3195.65 143.62 o -5 3 1 18009.87 18625.98 577.74 o -4 3 1 4469.42 4378.67 173.17 o -3 3 1 14473.31 14295.17 444.28 o -2 3 1 1908.63 2040.86 178.01 o -1 3 1 18109.06 19769.81 514.22 o 0 3 1 9215.65 9376.56 255.21 o 1 3 1 623.69 592.64 64.62 o 2 3 1 231.35 115.79 39.41 o 3 3 1 1456.53 1471.66 81.00 o 4 3 1 3034.31 3160.42 192.84 o 5 3 1 3024.97 3082.62 138.54 o 6 3 1 5068.36 4859.94 223.42 o 7 3 1 9122.95 9228.54 316.16 o 8 3 1 127.74 139.49 108.10 o 9 3 1 21.11 399.72 139.28 o -9 4 1 500.10 547.72 136.94 o -8 4 1 1086.98 1113.79 117.04 o -7 4 1 2055.39 2062.82 126.64 o -6 4 1 628.43 727.43 90.47 o -5 4 1 2998.84 2712.97 131.43 o -4 4 1 2839.91 2767.60 124.86 o -3 4 1 1269.51 1304.52 73.06 o -2 4 1 3522.09 3286.35 126.80 o -1 4 1 2492.78 2468.15 91.92 o 0 4 1 5009.16 4900.80 173.59 o 1 4 1 6326.83 5909.33 180.49 o 2 4 1 59.76 -50.35 50.35 o 3 4 1 4577.48 4339.60 148.59 o 4 4 1 3546.84 3388.43 144.71 o 5 4 1 109.13 95.64 79.34 o 6 4 1 4069.78 3966.99 175.97 o 7 4 1 1485.78 1236.79 114.53 o 8 4 1 1519.66 1430.27 129.90 o 9 4 1 2054.33 1894.43 171.69 o -9 5 1 530.57 491.89 147.43 o -8 5 1 5481.57 5211.44 229.20 o -7 5 1 729.93 642.59 104.54 o -6 5 1 54.56 39.36 91.45 o -5 5 1 4026.38 3891.19 172.39 o -4 5 1 2.55 104.16 80.43 o -3 5 1 30584.99 31331.01 878.11 o -2 5 1 223.74 287.27 72.29 o -1 5 1 89.72 -0.93 52.83 o 0 5 1 11.23 -65.17 65.17 o 1 5 1 6887.74 6642.66 273.95 o 2 5 1 1291.86 1254.39 75.74 o 3 5 1 3928.11 3590.75 141.16 o 4 5 1 267.47 211.56 82.42 o 5 5 1 6967.51 7176.87 259.14 o 6 5 1 4862.45 4724.31 200.81 o 7 5 1 1063.68 976.36 205.21 o 8 5 1 29.30 -4.85 129.92 o -8 6 1 3036.68 2926.47 190.32 o -7 6 1 1144.74 1027.35 131.07 o -6 6 1 1429.25 1421.83 123.12 o -5 6 1 1058.79 1216.63 108.81 o -4 6 1 571.35 707.16 99.18 o -3 6 1 1875.08 1810.15 107.92 o -2 6 1 8171.44 8325.06 264.58 o -1 6 1 2953.95 2524.96 111.96 o 0 6 1 5251.86 4897.59 162.30 o 1 6 1 19671.97 19821.72 527.82 o 2 6 1 81.78 -39.73 77.37 o 3 6 1 7898.86 7978.09 273.15 o 4 6 1 3486.03 3584.12 185.32 o 5 6 1 1656.19 1566.31 170.88 o 6 6 1 20.21 -93.14 133.51 o 7 6 1 2627.10 2506.78 276.02 o 8 6 1 157.70 39.41 160.10 o -7 7 1 236.77 255.92 133.83 o -6 7 1 2430.95 2521.17 174.17 o -5 7 1 5022.20 4969.18 233.26 o -4 7 1 1907.47 1955.74 141.18 o -3 7 1 2006.29 1942.27 119.23 o -2 7 1 13.03 -5.19 80.10 o -1 7 1 4641.65 4667.98 189.61 o 0 7 1 4092.49 3974.73 155.96 o 1 7 1 418.99 353.60 89.58 o 2 7 1 5436.95 5593.61 262.52 o 3 7 1 30.55 -44.68 199.11 o 4 7 1 741.61 973.09 193.07 o 5 7 1 409.83 376.82 191.76 o 6 7 1 634.88 397.80 228.73 o -5 8 1 368.50 328.68 163.94 o -4 8 1 3.07 -7.90 140.00 o -3 8 1 362.34 417.03 137.53 o -2 8 1 16.70 -46.28 103.73 o -1 8 1 77.53 -33.63 99.53 o 0 8 1 29.84 -64.98 111.99 o 1 8 1 23.35 -99.73 99.73 o 2 8 1 98.58 -56.73 109.25 o 3 8 1 576.95 561.24 201.17 o 4 8 1 0.52 -192.61 256.25 o 5 8 1 11.54 -100.90 180.88 o -3 9 1 851.13 1008.70 161.30 o -2 9 1 30.94 -135.34 135.34 o -1 9 1 573.76 745.65 142.71 o 0 9 1 1795.39 1655.80 158.72 o 1 9 1 7.38 -136.06 136.06 o 2 9 1 1555.35 1729.47 145.16 o 3 9 1 23.83 -16.72 151.07 o -10 0 2 852.11 929.50 509.94 o -9 0 2 3568.45 3970.11 392.08 o -8 0 2 21343.87 24758.61 1325.39 o -7 0 2 2082.05 2335.96 251.04 o -6 0 2 17416.95 20950.68 919.47 o -5 0 2 538.19 679.82 83.42 o -4 0 2 47.30 97.89 58.82 o -3 0 2 4175.61 4785.08 256.30 o -2 0 2 47452.91 53147.74 2055.91 o -1 0 2 280.43 280.76 22.79 o 0 0 2 311.02 302.71 61.56 o 1 0 2 101.07 106.63 31.37 o 2 0 2 100648.47 101034.47 3668.96 o 3 0 2 8735.96 7968.07 303.48 o 4 0 2 216.16 181.59 61.59 o 5 0 2 2998.57 2865.00 149.12 o 6 0 2 14515.55 15068.03 680.39 o 7 0 2 3974.04 3795.87 239.36 o 8 0 2 7906.31 7387.59 867.56 o 9 0 2 606.38 720.03 281.58 o 10 0 2 576.97 901.89 316.39 o -10 1 2 797.74 957.35 204.67 o -9 1 2 19.72 16.43 129.41 o -8 1 2 7.82 -26.23 101.02 o -7 1 2 7335.93 7647.68 283.88 o -6 1 2 4995.07 5216.84 187.69 o -5 1 2 184.95 218.13 46.27 o -4 1 2 9641.31 10487.03 356.39 o -3 1 2 674.30 998.47 47.86 o -2 1 2 57547.29 67576.70 1875.80 o -1 1 2 586.73 554.81 32.30 o 0 1 2 985.11 712.16 31.45 o 1 1 2 2774.24 2445.28 86.40 o 2 1 2 32887.32 33741.80 870.96 o 3 1 2 2105.55 2283.93 88.09 o 4 1 2 7235.11 7125.75 199.28 o 5 1 2 16.62 -6.82 54.02 o 6 1 2 6855.37 6813.40 218.56 o 7 1 2 6809.11 6670.74 248.36 o 8 1 2 110.49 178.77 115.74 o 9 1 2 38.03 309.39 192.77 o 10 1 2 478.38 190.15 219.10 o -10 2 2 548.19 550.32 146.27 o -9 2 2 1327.78 1412.00 143.37 o -8 2 2 122.23 130.17 103.00 o -7 2 2 225.34 376.82 77.94 o -6 2 2 54.06 114.39 51.03 o -5 2 2 963.65 1034.35 66.39 o -4 2 2 1042.84 977.37 54.36 o -3 2 2 2199.96 2427.35 85.98 o -2 2 2 340.01 267.25 34.99 o -1 2 2 2972.25 2967.48 96.37 o 0 2 2 4.15 -28.90 28.90 o 1 2 2 1194.64 921.74 81.85 o 2 2 2 4936.75 4967.23 150.71 o 3 2 2 2234.60 2118.57 83.58 o 4 2 2 4062.40 4088.79 152.00 o 5 2 2 320.96 369.53 60.80 o 6 2 2 1910.30 1888.02 123.84 o 7 2 2 87.34 159.69 106.78 o 8 2 2 276.47 395.19 122.83 o 9 2 2 458.89 513.95 141.66 o -10 3 2 811.02 737.49 149.67 o -9 3 2 605.54 645.88 130.89 o -8 3 2 240.35 214.55 94.36 o -7 3 2 3814.05 3855.53 167.90 o -6 3 2 8050.79 8461.68 284.36 o -5 3 2 805.47 774.02 74.41 o -4 3 2 18846.20 19198.01 592.78 o -3 3 2 443.51 432.65 48.50 o -2 3 2 40218.81 40962.33 1059.96 o -1 3 2 5512.95 6386.79 190.19 o 0 3 2 45.36 158.09 53.70 o 1 3 2 3842.89 3648.38 147.25 o 2 3 2 24656.28 24260.47 724.94 o 3 3 2 231.04 222.78 50.41 o 4 3 2 5457.50 5331.83 193.87 o 5 3 2 11.69 19.06 75.29 o 6 3 2 9490.56 9433.07 319.04 o 7 3 2 7633.68 7403.69 302.14 o 8 3 2 84.45 92.80 111.28 o 9 3 2 512.52 346.90 142.89 o -9 4 2 14.36 61.87 130.63 o -8 4 2 14233.48 14405.19 525.85 o -7 4 2 421.92 566.93 95.74 o -6 4 2 13122.55 12811.61 416.67 o -5 4 2 2372.73 2251.45 117.51 o -4 4 2 3451.29 3649.12 149.84 o -3 4 2 147.53 242.37 59.00 o -2 4 2 17227.66 17402.58 494.63 o -1 4 2 1779.30 1632.49 81.44 o 0 4 2 248.28 265.61 56.81 o 1 4 2 6383.99 6131.09 189.47 o 2 4 2 32395.95 33262.29 1108.53 o 3 4 2 4588.74 4401.10 164.69 o 4 4 2 8829.49 8892.68 298.01 o 5 4 2 2973.75 2849.88 143.48 o 6 4 2 3942.14 3749.95 175.46 o 7 4 2 538.89 399.73 110.69 o 8 4 2 7526.21 7060.43 310.04 o 9 4 2 18.47 24.51 185.11 o -9 5 2 667.73 909.89 179.12 o -8 5 2 2764.76 2545.82 155.37 o -7 5 2 1252.25 1290.57 152.54 o -6 5 2 89.91 115.73 90.06 o -5 5 2 3847.31 3792.71 168.44 o -4 5 2 7602.71 7277.79 279.12 o -3 5 2 12984.24 13080.62 383.15 o -2 5 2 7082.59 7076.48 224.43 o -1 5 2 7137.97 7227.74 213.59 o 0 5 2 12155.45 13116.50 380.15 o 1 5 2 1087.21 1077.98 84.96 o 2 5 2 4343.01 4267.98 169.69 o 3 5 2 1929.97 1793.10 109.39 o 4 5 2 1972.38 1955.46 149.60 o 5 5 2 5397.17 5421.33 239.83 o 6 5 2 7.39 -98.42 107.40 o 7 5 2 1514.49 1390.00 180.12 o 8 5 2 3845.29 3821.01 310.64 o -8 6 2 6.32 78.05 122.45 o -7 6 2 592.07 574.03 118.36 o -6 6 2 449.24 483.91 111.20 o -5 6 2 19.36 89.85 102.14 o -4 6 2 2001.11 2136.35 131.01 o -3 6 2 672.00 662.65 77.96 o -2 6 2 1151.10 1285.82 83.71 o -1 6 2 1440.00 1200.89 86.90 o 0 6 2 31.59 -66.09 66.09 o 1 6 2 1628.70 1536.71 132.01 o 2 6 2 1256.07 1344.02 100.46 o 3 6 2 583.36 441.00 127.78 o 4 6 2 2363.12 2649.03 207.73 o 5 6 2 5.37 -95.27 145.61 o 6 6 2 460.27 370.76 240.87 o 7 6 2 854.25 711.72 257.61 o -7 7 2 1463.48 1495.85 151.12 o -6 7 2 1180.57 1378.28 146.14 o -5 7 2 1127.43 1343.47 135.65 o -4 7 2 5866.08 5884.30 270.68 o -3 7 2 2114.73 2198.01 139.16 o -2 7 2 3473.36 3545.08 229.94 o -1 7 2 1108.49 1003.90 108.32 o 0 7 2 885.22 658.92 84.82 o 1 7 2 756.14 666.77 97.35 o 2 7 2 3465.70 3546.49 175.07 o 3 7 2 267.94 360.58 118.10 o 4 7 2 1020.96 997.93 245.05 o 5 7 2 1609.07 1788.33 241.57 o 6 7 2 602.26 424.19 376.37 o -5 8 2 1468.09 1820.92 209.75 o -4 8 2 3348.10 4009.75 239.51 o -3 8 2 13.52 -51.24 152.61 o -2 8 2 800.81 846.61 112.01 o -1 8 2 3625.95 3835.07 312.30 o 0 8 2 15.40 -135.92 135.92 o 1 8 2 5127.86 5374.75 220.84 o 2 8 2 3036.14 2921.88 166.65 o 3 8 2 231.56 31.96 213.36 o 4 8 2 5006.60 5671.27 404.88 o 5 8 2 1825.45 2139.58 290.60 o -3 9 2 1844.19 2037.18 186.16 o -2 9 2 1029.87 770.87 146.16 o -1 9 2 367.21 400.44 138.96 o 0 9 2 3051.21 2745.61 200.16 o 1 9 2 1082.24 889.27 144.96 o 2 9 2 90.80 49.85 122.85 o -10 1 3 3631.41 3681.65 223.90 o -9 1 3 751.04 873.16 128.91 o -8 1 3 596.57 751.57 99.65 o -7 1 3 4639.22 4885.31 190.13 o -6 1 3 1994.30 2130.24 97.79 o -5 1 3 21041.43 24496.88 687.20 o -4 1 3 3232.99 3664.77 119.49 o -3 1 3 10177.49 10694.42 302.91 o -2 1 3 10.13 34.16 28.84 o -1 1 3 10943.28 9913.13 280.11 o 0 1 3 6250.16 5888.95 220.74 o 1 1 3 432.13 645.50 41.19 o 2 1 3 763.65 660.91 62.87 o 3 1 3 38452.11 37277.15 966.35 o 4 1 3 523.13 619.46 69.34 o 5 1 3 2772.96 2972.76 130.33 o 6 1 3 356.49 404.82 76.22 o 7 1 3 754.15 659.78 102.61 o 8 1 3 12139.11 11672.67 497.83 o 9 1 3 121.99 125.93 208.87 o -10 2 3 3554.19 3591.45 332.80 o -9 2 3 1648.45 1732.64 189.46 o -8 2 3 356.76 454.47 108.73 o -7 2 3 25889.84 29428.91 903.02 o 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