#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/41/2014187.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_2014187_Fobs loop_ _publ_author_name 'Schmid, Sabine' 'Schnick, Wolfgang' _publ_section_title ; Rubidium metaborate, Rb~3~B~3~O~6~ ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i69 _journal_page_last i70 _journal_volume 60 _journal_year 2004 _space_group_IT_number 167 _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 13.1572 _cell_length_b 13.1572 _cell_length_c 7.7434 _exptl_crystal_F_000 1044.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file iz1042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' scs139_t in R-3c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 481.62 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' 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 0 3 0 1082.53 1182.17 45.85 o -2 4 0 35872.97 33517.94 498.99 o -1 5 0 7243.44 7167.24 123.08 o -3 6 0 109194.48 105399.27 2076.85 o 0 6 0 1667.32 1672.23 49.03 o -2 7 0 49458.65 47209.25 705.06 o -4 8 0 22248.22 22678.50 458.63 o -1 8 0 11433.60 11819.40 172.65 o -3 9 0 357.20 453.22 27.57 o 0 9 0 162953.55 163636.92 2626.67 o -5 10 0 328.43 417.31 64.18 o -2 10 0 4692.41 4771.15 105.89 o -4 11 0 12305.02 12649.58 240.16 o -1 11 0 3342.79 3417.73 56.46 o -6 12 0 28728.99 29318.99 807.34 o -3 12 0 1399.25 1468.18 48.26 o 0 12 0 4379.86 4236.08 84.94 o -5 13 0 8787.34 9217.84 235.26 o -2 13 0 2261.63 2270.85 54.27 o -7 14 0 24189.05 25869.19 775.75 o -4 14 0 1.15 -7.04 69.80 o -1 14 0 1900.20 2026.51 59.93 o -6 15 0 1384.09 1546.81 54.98 o -2 3 1 23537.85 22673.27 330.70 o -1 4 1 174610.80 173535.08 3093.29 o -3 5 1 27419.05 28044.98 375.47 o -5 6 1 79279.25 79861.18 858.95 o -2 6 1 46332.43 46727.63 701.69 o -4 7 1 20084.61 20442.46 261.19 o -1 7 1 5471.15 6144.65 155.05 o -6 8 1 18740.17 18791.57 260.06 o -3 8 1 50401.61 48500.07 705.69 o -8 9 1 6999.44 7272.34 101.63 o -5 9 1 401.57 393.92 33.78 o -2 9 1 668.17 738.87 29.85 o -7 10 1 3061.40 3055.25 57.32 o -4 10 1 66213.16 65964.39 944.14 o -1 10 1 4358.11 4330.30 82.69 o -9 11 1 743.65 769.76 44.29 o -6 11 1 14418.98 14610.01 171.42 o -3 11 1 18568.70 18367.95 263.69 o -11 12 1 9026.39 9087.36 163.43 o -8 12 1 34561.88 35325.87 603.86 o -5 12 1 2361.91 2434.84 55.37 o -2 12 1 4761.40 4676.60 68.82 o -10 13 1 40462.27 41155.20 780.08 o -7 13 1 6960.40 6993.87 198.12 o -4 13 1 855.46 868.63 37.28 o -1 13 1 30320.59 29721.53 470.28 o -12 14 1 789.85 836.16 77.11 o -9 14 1 3.76 250.60 88.59 o -6 14 1 8607.95 9330.55 210.37 o -3 14 1 2142.41 2072.04 76.57 o -11 15 1 9991.46 9865.54 195.74 o -8 15 1 2389.07 2533.27 63.03 o -5 15 1 16738.34 17023.21 337.31 o 0 1 2 3090.74 4453.09 64.22 o -2 2 2 231953.52 245074.34 4859.08 o -1 3 2 13413.17 14045.35 146.04 o -3 4 2 53740.50 54867.27 476.11 o 0 4 2 34438.89 35471.22 669.17 o -5 5 2 81735.88 86619.46 1303.29 o -2 5 2 1293.95 1218.08 29.01 o -4 6 2 2384.21 2687.63 36.04 o -1 6 2 28686.87 28067.57 407.46 o -6 7 2 10808.03 11202.55 302.62 o -3 7 2 70.44 153.05 18.04 o 0 7 2 116927.13 115576.81 2861.93 o -8 8 2 2182.75 2253.52 127.22 o -5 8 2 22774.63 23278.93 233.19 o -2 8 2 18737.16 18394.59 1008.09 o -7 9 2 79634.95 80667.47 1188.82 o -4 9 2 25491.65 24533.89 258.33 o -1 9 2 1465.60 1456.96 50.60 o -9 10 2 177.77 261.90 39.71 o -6 10 2 17595.79 17749.14 231.90 o -3 10 2 365.66 447.99 32.51 o 0 10 2 1767.83 1745.06 67.32 o -11 11 2 34392.15 34567.51 812.20 o -8 11 2 8165.08 8204.21 138.86 o -5 11 2 88.39 191.60 25.19 o -2 11 2 43153.00 42231.29 579.23 o -10 12 2 24.19 42.70 40.65 o -7 12 2 4656.76 4676.54 71.65 o -4 12 2 11603.45 11601.06 238.84 o -1 12 2 1003.39 1066.84 58.80 o -12 13 2 10090.26 10344.74 185.94 o -9 13 2 1998.06 2163.81 64.99 o -6 13 2 1509.31 1474.36 46.10 o -3 13 2 12169.83 12244.95 240.63 o 0 13 2 261.02 351.22 71.62 o -11 14 2 801.66 761.45 60.63 o -8 14 2 6964.72 7250.23 238.29 o -5 14 2 20114.63 20727.25 466.14 o -2 14 2 3710.58 3601.63 101.73 o -10 15 2 4410.00 4905.03 198.23 o -7 15 2 5606.00 5702.37 156.07 o -1 2 3 72811.59 72682.55 573.93 o -2 4 3 734.37 827.00 27.93 o -4 5 3 48920.47 49899.41 577.11 o -1 5 3 52924.70 52977.53 684.86 o -3 6 3 62152.85 60529.71 706.57 o -5 7 3 1109.78 1156.96 33.35 o -2 7 3 575.94 611.89 20.34 o -7 8 3 13242.28 14031.13 229.66 o -4 8 3 61483.04 58688.57 851.57 o -1 8 3 12849.42 12708.32 256.46 o -6 9 3 4688.19 4646.93 88.57 o -3 9 3 3041.34 2788.45 57.67 o -8 10 3 19538.48 19616.10 304.52 o -5 10 3 12641.96 12500.57 173.32 o -2 10 3 18759.85 18174.60 284.12 o -10 11 3 24457.42 24899.36 452.69 o -7 11 3 48.00 66.15 27.04 o -4 11 3 327.39 406.66 39.73 o -1 11 3 25383.79 24687.21 448.19 o -9 12 3 1043.54 1074.45 49.68 o -6 12 3 27251.09 27266.83 501.19 o -3 12 3 2129.42 2070.81 71.08 o -11 13 3 708.03 652.29 48.86 o -8 13 3 21571.65 21979.48 402.93 o -5 13 3 19488.46 19710.57 464.77 o -2 13 3 528.32 537.94 62.16 o -10 14 3 4883.56 5021.17 115.66 o -7 14 3 490.40 455.54 55.95 o -4 14 3 3516.44 3489.98 138.37 o -1 1 4 311.32 529.63 24.40 o 0 2 4 128143.64 123310.84 2633.70 o -2 3 4 8713.77 8754.24 95.87 o -4 4 4 21839.68 21604.10 497.54 o -1 4 4 30685.53 30280.83 265.11 o -3 5 4 1697.90 1682.41 29.07 o 0 5 4 49631.55 46381.45 846.72 o -5 6 4 20974.78 20791.22 260.61 o -2 6 4 1452.80 1551.03 35.44 o -7 7 4 81535.24 80939.13 1366.60 o -4 7 4 62.40 113.31 25.78 o -1 7 4 6003.23 5747.80 106.56 o -6 8 4 10299.72 9868.47 555.17 o -3 8 4 14332.90 14066.60 224.62 o 0 8 4 3381.26 3091.99 247.33 o -8 9 4 1782.93 1797.96 47.92 o -5 9 4 17022.99 16523.78 308.48 o -2 9 4 57876.35 55621.61 828.24 o -10 10 4 2113.44 2275.70 81.60 o -7 10 4 532.35 630.92 27.05 o -4 10 4 14225.70 13550.74 254.83 o -1 10 4 215.33 207.63 27.57 o -9 11 4 31645.22 31305.13 547.12 o -6 11 4 4.00 32.92 31.12 o -3 11 4 6362.78 5991.86 138.30 o 0 11 4 23864.87 21121.95 1236.30 o -11 12 4 1414.95 1688.99 79.35 o -8 12 4 7282.54 7107.67 135.90 o -5 12 4 4037.40 3964.39 97.48 o -2 12 4 40.12 92.16 39.98 o -10 13 4 8754.06 8833.27 207.17 o -7 13 4 1875.99 1807.86 49.77 o -4 13 4 1840.38 1728.08 69.41 o -6 14 4 5451.37 5092.51 189.03 o -1 3 5 11811.35 11728.90 167.89 o -3 4 5 66991.37 65343.85 1090.99 o -2 5 5 7437.29 7243.53 128.54 o -4 6 5 15759.83 15108.25 253.80 o -1 6 5 39018.55 38197.94 664.26 o -6 7 5 2146.92 2245.18 56.45 o -3 7 5 7851.22 7422.74 122.66 o -5 8 5 27278.13 26663.12 469.19 o -2 8 5 9737.30 9330.48 173.73 o -7 9 5 101.05 106.49 28.09 o -4 9 5 781.64 812.35 34.91 o -1 9 5 3301.38 3272.32 118.40 o -9 10 5 1731.73 1990.48 83.74 o -6 10 5 36159.57 35021.05 965.42 o -3 10 5 1196.36 1192.73 36.20 o -8 11 5 11749.63 11486.91 291.52 o -5 11 5 5314.71 5013.32 117.07 o -2 11 5 217.46 310.91 46.03 o -10 12 5 3251.22 3205.83 121.44 o -7 12 5 1321.30 1282.93 58.75 o -4 12 5 18434.30 17863.53 569.91 o -6 13 5 4142.74 3905.73 110.02 o 0 0 6 161368.44 190793.70 7823.42 o -1 2 6 6430.55 6821.60 132.04 o -3 3 6 468.51 618.75 46.57 o 0 3 6 187.11 279.46 26.18 o -2 4 6 12361.16 12465.23 213.36 o -4 5 6 2803.81 2806.55 59.94 o -1 5 6 1847.33 1956.44 39.81 o -6 6 6 281.96 548.55 194.08 o -3 6 6 28008.55 28010.48 524.60 o 0 6 6 1134.51 1158.16 63.39 o -5 7 6 19427.30 19258.86 381.57 o -2 7 6 18895.29 18804.42 416.21 o -7 8 6 5289.00 5470.47 196.15 o -4 8 6 7407.64 7337.12 142.85 o -1 8 6 3498.49 3464.53 73.33 o -9 9 6 60150.23 57436.50 1976.27 o -6 9 6 136.61 199.25 35.84 o -3 9 6 130.15 113.05 39.72 o 0 9 6 59725.28 57151.49 2305.39 o -8 10 6 1288.86 1386.87 57.74 o -5 10 6 67.33 157.33 32.24 o -2 10 6 3231.32 3235.65 140.00 o -7 11 6 4624.97 4621.38 150.37 o -4 11 6 6020.10 5913.29 201.52 o -2 3 7 5714.14 6205.64 116.07 o -1 4 7 36468.70 37474.77 566.39 o -3 5 7 4209.87 4120.91 108.20 o -5 6 7 20658.98 20334.93 542.71 o -2 6 7 7040.47 6939.42 171.83 o -4 7 7 1736.88 1699.37 57.13 o -1 7 7 1951.62 2170.68 100.47 o -6 8 7 5552.31 5571.28 159.25 o -3 8 7 15223.55 14701.63 370.37 o -8 9 7 2143.91 2232.29 100.65 o -5 9 7 20.68 8.21 47.34 o -2 9 7 287.26 293.77 51.04 o -4 10 7 20148.56 19243.37 599.55 o 0 1 8 312.61 424.79 59.48 o -2 2 8 31383.82 32267.50 1282.32 o -1 3 8 1595.53 1686.98 72.22 o -3 4 8 8630.58 8996.83 195.93 o 0 4 8 4660.26 5038.41 205.47 o -5 5 8 13749.86 14067.56 423.46 o -2 5 8 460.64 642.84 53.59 o -4 6 8 117.70 47.09 33.70 o -1 6 8 5076.73 5133.38 132.48 o -6 7 8 2325.95 2354.24 53.79 o -3 7 8 137.55 221.54 56.52 o -1 2 9 8112.59 8806.67 200.25 o