#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012800.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_2012800_Fobs loop_ _publ_author_name 'Rghioui, Lotfi' 'El Ammari, Lahcen' 'Benarafa, Larbi' 'Wignacourt, Jean Pierre' _publ_section_title ; K~2~CsYb(PO~4~)~2~ ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i90 _journal_page_last i91 _journal_volume 58 _journal_year 2002 _space_group_IT_number 164 _symmetry_space_group_name_Hall '-P 3 2"' _symmetry_space_group_name_H-M 'P -3 m 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 5.6203 _cell_length_b 5.6203 _cell_length_c 7.9983 _exptl_crystal_F_000 257.00 _reflns_d_resolution_high 0.6816 _[local]_cod_data_source_file dn1010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.96 _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' '-y, -x, z' '-x+y, -x, z' 'x, x-y, z' '-x+y, y, z' '-x, -y, -z' 'y, -x+y, -z' 'y, x, -z' 'x-y, x, -z' '-x, -x+y, -z' 'x-y, -y, -z' 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 1 0 6316.95 6050.42 74.87 o -1 2 0 23396.50 22780.47 295.09 o 0 2 0 2994.58 2749.78 33.38 o -1 3 0 5364.08 5228.04 44.27 o 0 3 0 13524.80 12797.11 169.45 o -2 4 0 16073.49 15961.58 212.25 o -1 4 0 2848.30 2776.27 24.90 o 0 4 0 1927.66 1875.55 26.68 o -2 5 0 1793.60 1745.20 19.31 o -1 5 0 7144.54 7196.50 73.11 o 0 5 0 2259.41 2208.19 37.49 o -3 6 0 5680.18 5576.11 92.89 o -2 6 0 1185.20 1157.18 18.63 o -1 6 0 1389.86 1379.95 20.54 o 0 6 0 4555.95 4496.04 79.76 o -3 7 0 1284.99 1310.37 26.55 o -2 7 0 3271.88 3204.75 46.84 o -1 7 0 668.47 677.19 14.41 o 0 7 0 507.98 502.25 29.60 o -1 1 1 1077.56 1123.73 17.43 o 0 1 1 83.68 100.73 2.23 o -2 2 1 1167.22 1203.04 16.47 o -1 2 1 32.98 28.09 0.91 o 0 2 1 122.71 167.25 4.21 o -3 3 1 15.57 14.55 1.43 o -2 3 1 677.77 649.82 7.25 o -1 3 1 491.46 486.59 5.63 o 0 3 1 285.97 286.75 5.57 o -4 4 1 35.76 37.83 3.01 o -3 4 1 178.89 183.00 3.52 o -2 4 1 472.71 458.47 6.18 o -1 4 1 421.67 391.35 5.38 o 0 4 1 466.39 451.32 8.86 o -5 5 1 345.79 328.15 9.61 o -4 5 1 279.51 267.72 5.73 o -3 5 1 395.44 384.56 6.28 o -2 5 1 65.46 71.77 4.77 o -1 5 1 91.46 95.30 3.45 o 0 5 1 382.84 375.03 9.43 o -6 6 1 258.24 254.21 9.40 o -5 6 1 238.98 237.26 6.10 o -4 6 1 293.06 292.09 7.61 o -3 6 1 198.79 186.02 5.91 o -2 6 1 85.27 93.35 4.48 o -1 6 1 236.01 236.71 7.33 o 0 6 1 248.77 251.49 10.01 o -6 7 1 106.35 102.18 6.05 o -5 7 1 72.10 76.80 5.08 o -4 7 1 258.27 254.91 7.95 o -3 7 1 268.78 258.70 10.56 o -2 7 1 265.86 269.53 10.00 o -1 7 1 192.17 192.50 8.57 o 0 7 1 61.98 112.35 19.90 o -3 8 1 147.60 97.16 19.23 o 0 0 2 2121.43 2036.72 97.17 o -1 1 2 18440.22 18336.00 351.05 o 0 1 2 13943.04 14204.53 218.16 o -2 2 2 19225.36 19582.87 259.51 o -1 2 2 3735.50 3715.62 32.69 o 0 2 2 8962.78 8906.50 128.19 o -3 3 2 1793.53 1702.42 25.78 o -2 3 2 9501.33 9406.77 81.01 o -1 3 2 8830.72 8990.14 79.95 o 0 3 2 3284.98 3270.42 43.22 o -4 4 2 5116.11 4893.18 74.85 o -3 4 2 6190.94 6271.58 66.43 o -2 4 2 1358.05 1307.10 14.29 o -1 4 2 7488.68 7426.40 63.33 o 0 4 2 7474.50 7485.38 90.69 o -5 5 2 3395.41 3324.66 54.37 o -4 5 2 1488.35 1452.00 18.90 o -3 5 2 6302.36 6221.30 66.87 o -2 5 2 4285.05 4292.68 48.69 o -1 5 2 952.05 959.96 12.22 o 0 5 2 3700.13 3671.65 54.26 o -6 6 2 480.36 496.12 14.11 o -5 6 2 3025.58 2927.29 35.23 o -4 6 2 3955.85 3930.94 44.97 o -3 6 2 870.57 848.35 15.14 o -2 6 2 3236.53 3228.77 43.64 o -1 6 2 2841.51 2814.11 42.80 o 0 6 2 461.54 482.54 16.25 o -7 7 2 2085.35 2117.71 100.11 o -6 7 2 1748.99 1797.23 27.38 o -5 7 2 362.60 355.33 9.75 o -4 7 2 2318.26 2241.96 33.43 o -3 7 2 2157.24 2155.74 34.60 o -2 7 2 756.14 766.34 18.57 o -1 7 2 2279.38 2273.41 41.16 o -5 8 2 1514.50 1502.69 91.62 o 0 0 3 651.02 713.42 18.91 o -1 1 3 1216.58 1282.69 17.25 o 0 1 3 11.43 21.43 1.54 o -2 2 3 442.07 440.39 8.51 o -1 2 3 280.12 272.67 3.63 o 0 2 3 1566.34 1566.08 25.22 o -3 3 3 196.75 195.85 6.25 o -2 3 3 400.99 384.25 5.09 o -1 3 3 14.34 13.95 1.13 o 0 3 3 290.26 294.23 6.42 o -4 4 3 672.77 643.12 14.40 o -3 4 3 147.60 138.34 3.99 o -2 4 3 19.60 13.42 1.64 o -1 4 3 553.75 566.91 7.57 o 0 4 3 326.62 329.56 7.56 o -5 5 3 50.61 50.66 4.67 o -4 5 3 163.15 160.80 4.90 o -3 5 3 617.66 624.42 10.79 o -2 5 3 226.91 222.80 5.87 o -1 5 3 128.43 124.61 4.40 o 0 5 3 162.71 168.68 6.38 o -6 6 3 40.39 31.91 4.80 o -5 6 3 247.14 235.00 6.61 o -4 6 3 256.61 262.23 6.97 o -3 6 3 109.86 117.40 5.50 o -2 6 3 448.45 447.49 10.26 o -1 6 3 137.78 153.58 7.62 o 0 6 3 36.89 43.24 8.35 o -6 7 3 205.84 214.21 8.16 o -5 7 3 123.69 121.50 8.94 o -4 7 3 160.96 171.10 7.67 o -3 7 3 82.14 89.32 6.10 o -2 7 3 160.01 171.40 8.48 o -1 7 3 320.57 354.41 16.32 o 0 0 4 11656.88 11690.62 402.09 o -1 1 4 2607.89 2628.82 36.16 o 0 1 4 8906.36 9242.94 110.43 o -2 2 4 5234.31 5321.13 74.31 o -1 2 4 13211.62 13224.32 120.65 o 0 2 4 5034.71 5078.25 65.96 o -3 3 4 10137.19 10495.87 154.49 o -2 3 4 1813.08 1822.48 23.26 o -1 3 4 4768.46 4769.97 47.09 o 0 3 4 8507.38 8955.42 121.52 o -4 4 4 2227.70 2181.17 37.94 o -3 4 4 4010.25 3947.19 44.35 o -2 4 4 6392.60 6416.83 69.22 o -1 4 4 1564.34 1635.41 19.73 o 0 4 4 2737.10 2831.72 43.08 o -5 5 4 1702.71 1643.66 31.71 o -4 5 4 4794.73 4758.81 53.65 o -3 5 4 1185.82 1183.99 17.67 o -2 5 4 3367.02 3393.64 42.90 o -1 5 4 5517.68 5724.66 69.75 o 0 5 4 754.50 779.51 23.85 o -6 6 4 2621.51 2595.39 47.51 o -5 6 4 734.21 736.48 13.51 o -4 6 4 1629.07 1577.49 23.02 o -3 6 4 3910.23 3899.91 49.55 o -2 6 4 1211.04 1267.61 21.37 o -1 6 4 1527.46 1564.84 28.08 o 0 6 4 2623.31 2558.85 103.96 o -6 7 4 1194.79 1167.60 38.60 o -5 7 4 2989.68 3012.82 44.06 o -4 7 4 516.32 526.10 13.31 o -3 7 4 1071.70 1092.16 20.31 o -2 7 4 2368.71 2422.94 39.09 o -1 7 4 500.81 565.44 46.61 o 0 0 5 1351.48 1376.75 34.68 o -1 1 5 14.01 22.12 3.53 o 0 1 5 235.88 245.67 7.21 o -2 2 5 47.65 32.47 3.62 o -1 2 5 713.68 721.34 10.71 o 0 2 5 206.83 185.07 7.00 o -3 3 5 852.42 860.21 19.47 o -2 3 5 34.66 30.09 2.67 o -1 3 5 136.64 132.94 3.76 o 0 3 5 366.26 375.27 9.90 o -4 4 5 133.84 144.32 7.71 o -3 4 5 146.55 146.08 5.12 o -2 4 5 757.09 762.82 13.86 o -1 4 5 27.01 31.21 2.70 o 0 4 5 13.24 16.70 4.48 o -5 5 5 122.85 109.61 7.40 o -4 5 5 313.37 304.02 7.60 o -3 5 5 12.67 12.86 2.60 o -2 5 5 192.58 189.31 6.18 o -1 5 5 566.08 577.08 12.51 o 0 5 5 79.55 82.36 14.45 o -6 6 5 392.03 415.91 14.50 o -5 6 5 82.65 80.85 5.05 o -4 6 5 37.08 28.55 3.59 o -3 6 5 375.40 362.54 9.37 o -2 6 5 105.83 126.11 6.91 o -1 6 5 106.31 105.85 11.36 o 0 6 5 406.35 462.47 28.02 o -5 7 5 439.71 454.21 28.01 o -4 7 5 88.10 103.72 6.68 o -3 7 5 110.47 111.27 8.33 o -2 7 5 186.20 216.23 15.02 o 0 0 6 3357.84 3514.69 79.11 o -1 1 6 9100.78 9416.43 139.20 o 0 1 6 5971.03 6277.08 136.66 o -2 2 6 3749.26 3857.44 100.84 o -1 2 6 1379.23 1419.29 17.67 o 0 2 6 7263.69 7596.07 98.74 o -3 3 6 1171.70 1149.89 24.19 o -2 3 6 7437.72 7710.67 101.69 o -1 3 6 4589.83 4760.20 56.74 o 0 3 6 945.19 959.57 20.31 o -4 4 6 4202.63 4159.94 69.18 o -3 4 6 3069.86 3168.25 42.06 o -2 4 6 1674.63 1640.12 25.52 o -1 4 6 5089.32 5161.40 71.35 o 0 4 6 2264.45 2353.33 46.50 o -5 5 6 2221.63 2232.21 43.99 o -4 5 6 636.83 622.79 12.82 o -3 5 6 3567.33 3610.63 49.83 o -2 5 6 2279.56 2330.89 49.34 o -1 5 6 741.88 763.82 17.74 o 0 5 6 3661.68 3553.79 157.86 o -5 6 6 2712.27 2700.45 37.59 o -4 6 6 1466.58 1469.34 23.48 o -3 6 6 585.13 588.82 12.82 o -2 6 6 2609.27 2545.73 58.14 o -1 6 6 1522.77 1682.52 69.96 o -4 7 6 2334.73 2532.72 99.72 o -3 7 6 1373.22 1536.40 57.81 o 0 0 7 164.74 158.50 9.47 o -1 1 7 391.18 407.41 9.97 o 0 1 7 99.58 93.61 7.02 o -2 2 7 217.69 210.21 21.50 o -1 2 7 13.96 18.15 3.42 o 0 2 7 73.69 79.96 7.33 o -3 3 7 8.80 9.51 4.74 o -2 3 7 427.51 411.56 11.69 o -1 3 7 202.21 204.11 7.48 o 0 3 7 27.23 30.48 4.29 o -4 4 7 129.00 143.16 10.14 o -3 4 7 112.76 109.70 7.21 o -2 4 7 90.01 92.20 5.42 o -1 4 7 317.09 304.79 9.26 o 0 4 7 199.90 223.63 16.09 o -5 5 7 229.14 222.94 12.36 o -4 5 7 41.52 36.00 4.71 o -3 5 7 276.07 280.88 9.13 o -2 5 7 72.84 77.27 6.39 o -1 5 7 17.51 14.78 5.26 o 0 5 7 365.49 372.38 25.43 o -4 6 7 172.89 170.46 13.11 o -3 6 7 39.41 39.59 5.44 o -2 6 7 141.94 131.19 9.31 o 0 0 8 4746.75 4816.44 131.78 o -1 1 8 2113.97 2097.02 35.17 o 0 1 8 2899.93 3020.38 51.30 o -2 2 8 3657.64 3868.66 65.59 o -1 2 8 4456.02 4579.11 64.69 o 0 2 8 1220.72 1196.41 32.40 o -3 3 8 3129.83 3199.37 140.42 o -2 3 8 1441.12 1468.30 25.45 o -1 3 8 2446.93 2465.29 37.04 o 0 3 8 3801.40 3755.86 91.16 o -4 4 8 764.85 765.95 27.25 o -3 4 8 1849.30 1901.18 35.46 o -2 4 8 2879.79 2894.47 43.40 o -1 4 8 1134.81 1109.34 20.95 o 0 4 8 2193.39 2319.07 68.69 o -4 5 8 2418.88 2460.70 49.30 o -3 5 8 988.45 1000.65 21.96 o -2 5 8 1369.73 1379.40 26.68 o -1 5 8 2037.68 2067.61 50.09 o 0 0 9 150.71 133.29 19.19 o -1 1 9 13.47 7.85 4.32 o 0 1 9 126.70 134.57 8.92 o -2 2 9 273.59 288.68 11.34 o -1 2 9 394.51 367.01 11.04 o 0 2 9 8.12 7.26 4.48 o -3 3 9 311.02 276.90 34.16 o -2 3 9 19.27 9.17 4.40 o -1 3 9 103.74 93.68 7.53 o 0 3 9 416.88 394.43 19.35 o -4 4 9 7.97 13.93 10.99 o -3 4 9 129.63 116.25 11.54 o -2 4 9 166.29 157.02 9.51 o -1 4 9 6.34 8.74 5.50 o 0 4 9 197.07 202.57 16.48 o -4 5 9 315.26 296.21 38.67 o -2 5 9 124.30 136.76 17.32 o 0 0 10 1213.67 1199.12 65.36 o -1 1 10 3150.27 3068.03 76.69 o 0 1 10 1426.57 1320.62 34.57 o -2 2 10 1164.81 1075.69 31.07 o -1 2 10 1425.95 1354.39 29.61 o 0 2 10 3385.86 3154.26 82.43 o -3 3 10 1184.58 1216.49 35.90 o -2 3 10 2379.65 2297.98 36.67 o -1 3 10 1016.49 927.91 21.06 o 0 3 10 1098.60 1026.16 35.14 o -2 4 10 794.39 840.39 61.02 o 0 0 11 11.05 16.26 13.07 o -1 1 11 233.36 231.84 20.59 o 0 1 11 92.93 133.56 22.50 o -2 2 11 24.15 0.73 13.36 o -1 2 11 10.30 6.03 7.15 o 0 2 11 363.84 318.92 29.78 o