#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013840.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_2013840_Fobs loop_ _publ_author_name 'Hamdi, Besma' 'Savariault, Jean-Michel' 'El Feki, Hafed' 'Ben Salah, Abdelhamid' _publ_section_title ; Lead bismuth calcium sodium phosphate: Pb~4.6~Bi~0.4~Ca~2.6~Na~2.4~(PO~4~)~6~ ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i1 _journal_page_last i2 _journal_volume 60 _journal_year 2004 _space_group_IT_number 176 _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.5953 _cell_length_b 9.5953 _cell_length_c 7.0418 _exptl_crystal_F_000 766.00 _reflns_d_resolution_high 0.4785 _[local]_cod_data_source_file sk1662Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Pb4Ca2BiNa3(PO4)6 P63/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 392.62 _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, z+1/2' '-y, x-y, z' '-x+y, -x, z' 'x-y, x, z+1/2' 'y, -x+y, z+1/2' '-x, -y, -z' 'x, y, -z-1/2' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, -x, -z-1/2' '-y, x-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 -1 2 0 14783.70 12874.99 753.92 o 0 2 0 13557.58 12255.74 502.34 o -2 3 0 22635.14 20712.86 1072.87 o -1 3 0 13307.28 12360.38 291.62 o 0 3 0 44077.03 43731.14 1444.05 o -3 4 0 1484.05 1557.50 64.38 o -2 4 0 7097.47 7036.35 173.88 o -1 4 0 19132.73 19303.37 411.09 o 0 4 0 55659.42 59086.34 1471.77 o -4 5 0 21516.18 22063.66 626.93 o -3 5 0 5316.63 5368.47 177.70 o -2 5 0 21778.73 21841.31 488.64 o -1 5 0 12495.03 13058.76 281.04 o 0 5 0 4859.80 5290.55 165.82 o -5 6 0 14352.84 13566.99 347.21 o -4 6 0 8141.25 7672.95 230.27 o -3 6 0 1682.29 1533.27 59.82 o -2 6 0 20428.28 19667.00 464.89 o -1 6 0 5978.98 5447.56 128.94 o 0 6 0 2085.09 1896.11 49.80 o -6 7 0 10328.87 10059.04 295.29 o -5 7 0 180.72 210.91 20.62 o -4 7 0 1185.91 1233.19 38.34 o -3 7 0 7532.51 7048.54 203.27 o -2 7 0 664.98 703.33 36.07 o -1 7 0 9439.98 8931.82 207.73 o 0 7 0 3928.73 3806.21 95.90 o -7 8 0 6892.04 6734.27 220.07 o -6 8 0 5992.32 5961.89 144.84 o -5 8 0 1505.53 1492.47 54.32 o -4 8 0 47069.36 46232.34 1216.01 o -3 8 0 6770.87 6709.87 205.64 o -2 8 0 6644.07 6600.64 213.34 o -1 8 0 9769.52 9613.33 224.57 o 0 8 0 34576.22 33771.91 1284.32 o -8 9 0 3259.34 3273.82 131.31 o -7 9 0 4528.91 4332.14 139.89 o -6 9 0 4885.05 4624.26 115.59 o -5 9 0 2201.97 2390.83 71.14 o -4 9 0 1188.13 1481.58 79.51 o -3 9 0 2762.15 2549.60 96.33 o -2 9 0 7748.97 7558.52 213.02 o -1 9 0 90.47 172.00 32.27 o 0 9 0 2371.62 2592.24 130.86 o -9 10 0 3365.97 3119.19 98.94 o -8 10 0 70.15 93.70 32.12 o -7 10 0 4128.33 3985.35 110.75 o -6 10 0 2237.28 2063.61 63.70 o -5 10 0 154.46 169.60 30.89 o -4 10 0 4085.21 3892.59 152.81 o -3 10 0 985.38 1135.96 61.62 o -2 10 0 895.37 1013.28 53.52 o -1 10 0 3482.84 3358.36 103.01 o 0 10 0 1601.07 1493.64 64.21 o -10 11 0 754.27 841.48 62.14 o -9 11 0 4082.44 3810.61 110.51 o -8 11 0 1011.63 1012.91 52.52 o -7 11 0 4320.85 4141.12 123.86 o -6 11 0 2478.92 2337.92 76.10 o -5 11 0 5741.45 5390.48 176.15 o -4 11 0 5943.07 5839.42 165.04 o -3 11 0 2750.60 2712.84 91.59 o -2 11 0 3614.49 3748.48 164.20 o -1 11 0 51.94 112.17 47.94 o 0 11 0 1290.20 1156.72 77.60 o -11 12 0 1902.81 1720.36 81.57 o -10 12 0 2562.13 2548.32 102.50 o -9 12 0 1341.93 1320.75 61.72 o -8 12 0 15213.89 15041.09 413.62 o -7 12 0 563.10 577.28 53.76 o -6 12 0 718.78 658.80 52.30 o -5 12 0 350.18 371.05 48.06 o -4 12 0 9719.90 9725.79 264.51 o -3 12 0 3383.53 3624.59 123.26 o -2 12 0 3309.52 3398.91 129.94 o -1 12 0 280.03 270.29 59.42 o 0 12 0 11539.54 11612.46 360.43 o -12 13 0 291.87 285.94 75.76 o -11 13 0 79.49 79.59 56.03 o -10 13 0 3450.01 3667.10 121.79 o -9 13 0 1002.49 1136.20 81.01 o -8 13 0 3888.69 3964.49 201.93 o -7 13 0 2510.14 2459.99 94.41 o -6 13 0 595.73 511.97 74.90 o -5 13 0 964.37 1034.71 66.37 o -4 13 0 836.62 996.90 71.71 o -3 13 0 230.81 226.21 64.25 o -2 13 0 1462.73 1441.66 106.11 o -1 13 0 545.72 640.42 78.89 o 0 13 0 249.81 338.66 65.62 o -13 14 0 125.88 101.81 100.71 o -12 14 0 823.50 871.28 106.51 o -11 14 0 746.54 715.88 73.57 o -10 14 0 419.12 385.36 66.63 o -9 14 0 1980.66 1928.31 90.22 o -8 14 0 1259.05 1170.50 80.04 o -7 14 0 325.40 383.98 61.26 o -6 14 0 1731.40 1681.58 89.03 o -5 14 0 2130.88 2176.73 99.31 o -4 14 0 94.01 -5.48 77.13 o -3 14 0 638.32 843.04 83.68 o -2 14 0 2019.86 2041.05 120.82 o -1 14 0 307.18 437.00 76.54 o 0 14 0 582.85 731.92 127.54 o -14 15 0 340.00 449.91 120.60 o -13 15 0 593.47 536.44 98.92 o -12 15 0 882.01 926.48 121.36 o -11 15 0 1560.59 1380.72 103.36 o -10 15 0 836.93 769.31 81.53 o -9 15 0 215.96 215.97 68.73 o -8 15 0 1771.75 1496.01 88.51 o -7 15 0 370.23 321.01 74.96 o -6 15 0 49.27 -67.45 67.45 o -5 15 0 1121.14 970.50 78.36 o -4 15 0 713.78 933.32 92.48 o -3 15 0 1844.11 1802.99 109.01 o -2 15 0 931.67 1012.30 173.19 o -1 15 0 287.91 429.72 133.46 o 0 15 0 1171.64 1352.51 157.33 o -15 16 0 157.83 104.74 158.80 o -14 16 0 452.97 425.91 149.12 o -13 16 0 6.59 87.63 155.13 o -12 16 0 2965.02 2780.62 272.90 o -11 16 0 1034.90 1166.26 102.18 o -10 16 0 1463.22 1449.43 151.75 o -9 16 0 90.01 75.39 87.87 o -8 16 0 4771.62 4578.27 202.99 o -7 16 0 578.45 516.45 89.39 o -6 16 0 778.86 707.31 143.76 o -5 16 0 387.63 309.79 100.90 o -4 16 0 3965.07 4269.82 348.89 o -3 16 0 319.57 322.24 117.70 o -2 16 0 186.92 111.63 117.62 o -1 16 0 402.70 291.58 156.69 o 0 16 0 1264.12 1081.12 162.32 o -16 17 0 914.69 718.95 160.96 o -15 17 0 225.56 180.61 148.61 o -14 17 0 740.19 692.10 167.94 o -13 17 0 585.08 688.12 174.78 o -12 17 0 126.80 61.21 133.71 o -11 17 0 365.25 315.97 177.39 o -10 17 0 269.80 354.10 133.12 o -9 17 0 11.82 189.50 114.44 o -8 17 0 338.28 453.00 128.89 o -7 17 0 62.50 -57.73 124.42 o -6 17 0 1112.20 1207.76 144.85 o -5 17 0 9.33 -14.27 119.48 o -4 17 0 622.94 586.00 158.34 o -3 17 0 420.86 389.32 128.92 o -2 17 0 671.17 480.44 180.07 o -1 17 0 54.36 111.44 215.13 o 0 17 0 23.09 -80.97 190.93 o -16 18 0 86.42 0.75 168.20 o -15 18 0 45.57 70.29 199.69 o -14 18 0 96.35 112.84 158.40 o -13 18 0 236.81 378.76 169.45 o -12 18 0 7.29 -105.84 148.02 o -11 18 0 69.37 155.06 143.98 o -10 18 0 511.26 359.17 123.53 o -9 18 0 36.28 -14.22 125.04 o -8 18 0 132.69 352.99 148.12 o -7 18 0 142.01 148.82 125.88 o -6 18 0 40.06 92.15 117.32 o -5 18 0 586.50 647.88 129.37 o -4 18 0 5.24 72.90 158.67 o -3 18 0 7.44 -81.78 159.97 o -2 18 0 480.45 295.98 177.73 o -15 19 0 211.07 39.96 198.92 o -14 19 0 114.66 91.35 170.09 o -13 19 0 353.93 536.67 479.37 o -12 19 0 81.98 201.64 163.72 o -11 19 0 536.70 437.81 171.35 o -10 19 0 396.72 481.94 174.11 o -9 19 0 241.66 117.40 147.14 o -8 19 0 370.84 378.87 135.75 o -7 19 0 255.86 337.95 137.30 o -6 19 0 403.84 376.33 159.34 o -5 19 0 83.20 258.68 146.19 o -4 19 0 260.79 127.72 176.78 o -11 20 0 301.41 280.44 165.67 o -10 20 0 224.04 204.44 157.35 o -9 20 0 8.28 -41.16 172.46 o 0 1 1 192.97 166.20 4.55 o -1 2 1 25409.46 24798.01 778.53 o 0 2 1 716.88 654.77 20.05 o -2 3 1 66952.08 67360.65 2122.67 o -1 3 1 54716.38 54235.15 1413.27 o 0 3 1 808.97 821.73 19.55 o -3 4 1 55.34 127.58 8.00 o -2 4 1 134.16 216.06 13.85 o -1 4 1 1747.82 1541.14 29.43 o 0 4 1 182.15 215.10 15.00 o -4 5 1 35.57 51.34 9.73 o -3 5 1 35814.33 36869.00 886.44 o -2 5 1 40857.38 41202.39 817.70 o -1 5 1 39.69 54.56 7.89 o 0 5 1 1138.75 1134.60 23.98 o -5 6 1 37808.94 38806.35 803.41 o -4 6 1 1406.08 1344.18 29.42 o -3 6 1 31227.83 32447.74 609.95 o -2 6 1 1007.31 886.79 24.25 o -1 6 1 23645.67 23367.09 375.54 o 0 6 1 363.19 338.12 15.10 o -6 7 1 12810.34 12742.51 270.65 o -5 7 1 23118.78 22958.35 390.05 o -4 7 1 1607.17 1735.60 41.62 o -3 7 1 2.69 32.29 12.76 o -2 7 1 15230.94 14701.51 235.42 o -1 7 1 17359.06 17352.34 289.53 o 0 7 1 75.97 120.81 16.74 o -7 8 1 286.21 400.22 23.88 o -6 8 1 51.44 142.97 14.75 o -5 8 1 79.27 135.60 16.33 o -4 8 1 1518.83 1441.61 37.79 o -3 8 1 267.36 309.35 17.24 o -2 8 1 13.20 114.97 20.14 o -1 8 1 5.49 22.26 15.82 o 0 8 1 11.33 56.32 19.40 o -8 9 1 365.62 390.88 22.81 o -7 9 1 10150.76 9813.40 191.59 o -6 9 1 23649.94 22798.69 373.72 o -5 9 1 504.12 510.35 22.19 o -4 9 1 432.14 454.08 22.91 o -3 9 1 14080.88 13661.01 263.70 o -2 9 1 10853.92 10569.00 189.54 o -1 9 1 21.36 5.13 22.73 o 0 9 1 435.75 446.77 30.51 o -9 10 1 9762.14 9466.71 199.52 o -8 10 1 20.55 50.42 21.49 o -7 10 1 9248.71 9205.05 162.35 o -6 10 1 97.27 155.42 20.82 o -5 10 1 13760.02 13270.13 252.47 o -4 10 1 38.21 41.91 21.93 o -3 10 1 8990.39 9140.33 202.13 o -2 10 1 387.40 569.95 34.61 o -1 10 1 7400.44 7229.77 149.96 o 0 10 1 16.01 16.57 35.08 o -10 11 1 8330.18 8481.02 177.12 o -9 11 1 6062.47 5975.81 114.84 o -8 11 1 225.78 195.99 30.52 o -7 11 1 36.36 29.64 22.00 o -6 11 1 5507.89 5268.44 102.02 o -5 11 1 11960.41 11895.51 213.16 o -4 11 1 119.92 80.70 25.45 o -3 11 1 8.15 42.17 32.12 o -2 11 1 9249.08 9232.17 188.66 o -1 11 1 6162.96 6505.50 198.46 o 0 11 1 870.96 874.28 54.13 o -11 12 1 2.44 -11.47 33.70 o -10 12 1 211.12 203.50 35.93 o -9 12 1 202.54 219.84 35.21 o -8 12 1 5.62 56.66 29.73 o -7 12 1 597.68 560.19 36.29 o -6 12 1 407.73 412.61 37.48 o -5 12 1 206.81 265.42 33.40 o -4 12 1 570.63 626.73 37.17 o -3 12 1 12.81 35.23 31.47 o -2 12 1 486.27 573.85 43.84 o -1 12 1 57.32 46.43 38.57 o 0 12 1 52.60 56.79 42.61 o -12 13 1 432.64 430.32 51.53 o -11 13 1 2861.50 2613.57 75.84 o -10 13 1 3170.81 3166.59 80.20 o -9 13 1 108.27 86.40 41.97 o -8 13 1 364.76 341.46 36.81 o -7 13 1 3739.82 3680.95 87.39 o -6 13 1 5384.69 5222.33 109.47 o -5 13 1 68.23 63.89 35.15 o -4 13 1 8.05 -11.58 37.48 o -3 13 1 4966.02 4952.41 125.61 o -2 13 1 3211.62 3169.17 91.82 o -1 13 1 6.08 5.45 49.08 o 0 13 1 1.24 -19.50 45.05 o -13 14 1 3060.13 2955.78 109.35 o -12 14 1 22.85 72.44 46.01 o -11 14 1 3690.04 3527.57 91.71 o -10 14 1 3.58 -26.62 48.59 o -9 14 1 2294.26 2281.88 69.46 o -8 14 1 566.82 454.35 51.28 o -7 14 1 4410.35 4374.79 101.54 o -6 14 1 16.41 -40.38 40.38 o -5 14 1 6584.84 6489.80 134.12 o -4 14 1 20.07 -11.43 49.18 o -3 14 1 1751.95 1757.34 70.68 o -2 14 1 6.80 -27.30 53.21 o -1 14 1 2383.45 2301.68 83.85 o 0 14 1 229.15 147.38 67.36 o -14 15 1 1053.19 1156.76 106.08 o -13 15 1 2138.82 2219.02 83.63 o -12 15 1 23.83 5.44 58.25 o -11 15 1 43.80 99.92 54.30 o -10 15 1 1319.16 1350.01 67.04 o -9 15 1 2939.11 2877.82 89.25 o -8 15 1 4.90 -45.22 47.48 o -7 15 1 238.03 196.31 47.90 o -6 15 1 1456.24 1388.86 62.36 o -5 15 1 2229.49 2179.87 77.16 o -4 15 1 9.87 12.13 57.88 o -3 15 1 7.18 78.04 66.45 o -2 15 1 645.01 709.05 74.48 o -1 15 1 2076.36 2062.79 107.69 o 0 15 1 15.99 72.89 83.02 o -15 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132.35 125.12 o -15 18 1 362.05 314.44 138.63 o -14 18 1 45.76 60.78 104.57 o -13 18 1 1407.04 1545.67 228.76 o -12 18 1 124.55 155.48 97.90 o -11 18 1 1102.82 1059.67 141.97 o -10 18 1 4.61 -82.22 82.22 o -9 18 1 1487.42 1421.30 107.80 o -8 18 1 59.11 23.71 89.82 o -7 18 1 976.55 766.88 101.12 o -6 18 1 1.52 -31.36 94.05 o -5 18 1 1038.89 1076.59 116.88 o -4 18 1 27.47 -104.73 104.73 o -3 18 1 523.98 410.69 126.84 o -2 18 1 19.68 -5.00 132.65 o -14 19 1 207.11 242.98 115.92 o -13 19 1 803.49 823.05 162.86 o -12 19 1 8.41 99.50 120.91 o -11 19 1 37.06 6.03 108.79 o -10 19 1 463.67 375.17 112.90 o -9 19 1 600.41 810.86 112.97 o -8 19 1 111.40 152.17 109.75 o -7 19 1 85.45 56.83 109.27 o -6 19 1 359.53 364.31 112.87 o -5 19 1 914.15 864.76 117.55 o -10 20 1 75.47 209.34 137.61 o 0 1 2 10505.79 10667.66 229.98 o -1 2 2 30977.26 28609.09 642.67 o 0 2 2 739.29 660.61 17.95 o -2 3 2 2853.17 2675.81 74.33 o -1 3 2 12150.49 11902.58 193.06 o 0 3 2 2973.05 2976.48 73.30 o -3 4 2 14295.40 14760.57 456.75 o -2 4 2 29746.75 30723.99 605.68 o -1 4 2 12647.25 13368.96 223.68 o 0 4 2 75242.22 78414.89 1986.99 o -4 5 2 2191.14 2436.62 72.27 o -3 5 2 301.39 377.94 20.38 o -2 5 2 4930.79 4957.76 86.64 o -1 5 2 1621.80 1742.71 36.12 o 0 5 2 17297.73 18437.17 314.15 o -5 6 2 8415.97 8149.69 158.30 o -4 6 2 8849.44 8633.22 148.21 o -3 6 2 9993.04 10104.70 227.01 o -2 6 2 8332.24 8337.31 143.01 o -1 6 2 2585.11 2439.57 44.67 o 0 6 2 8446.25 8298.50 186.09 o -6 7 2 2732.62 2812.19 80.59 o -5 7 2 5531.44 5668.12 110.95 o -4 7 2 4284.45 4575.16 86.82 o -3 7 2 16165.40 16067.35 279.29 o -2 7 2 14649.94 14573.29 240.14 o -1 7 2 6018.03 5791.11 110.18 o 0 7 2 9498.43 9787.06 214.83 o -7 8 2 325.42 362.54 21.80 o -6 8 2 1082.49 1096.83 38.09 o -5 8 2 5272.61 5326.34 96.75 o -4 8 2 25356.97 25879.98 434.34 o -3 8 2 13261.34 13338.31 288.73 o -2 8 2 3167.55 3144.46 61.57 o -1 8 2 2776.62 2617.76 57.28 o 0 8 2 38632.59 38840.24 714.52 o -8 9 2 3213.00 3234.38 87.06 o -7 9 2 1806.39 1828.57 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