#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:48:25 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180804 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/35/2013548.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_2013548_Fobs loop_ _publ_author_name 'Yahyaoui, Samia' 'Ben Hassen, Rached' 'Donnadieu, Bruno' 'Daran, Jean-Claude' 'Ben Salah, Abdelhamid' _publ_section_title ; [Yb(H~2~O)~8~][Cd~3~Cl~9~(H~2~O)]·6H~2~O ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i109 _journal_page_last i111 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.803 _cell_angle_gamma 90.000 _cell_length_a 12.2692 _cell_length_b 20.0571 _cell_length_c 12.2820 _exptl_crystal_F_000 2068.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file bc1020Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ybcdcl in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.02 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4 0 0 35718.90 34510.38 846.15 o 6 0 0 9553.50 9503.37 189.09 o 8 0 0 54287.07 55995.98 512.10 o 10 0 0 8950.08 9094.27 143.30 o 12 0 0 3722.87 3910.04 88.17 o 14 0 0 1619.81 1596.30 90.91 o 4 1 0 1389.88 1401.84 40.31 o 5 1 0 32548.03 32269.01 584.34 o 6 1 0 29825.03 29905.46 360.51 o 7 1 0 9101.97 9241.30 116.10 o 8 1 0 16.42 104.16 25.94 o 9 1 0 32324.34 33625.49 233.79 o 10 1 0 3051.65 3152.87 37.69 o 11 1 0 9918.93 10365.35 133.60 o 12 1 0 1893.81 2117.75 88.44 o 13 1 0 14468.53 14473.15 550.32 o 14 1 0 3518.14 3462.81 241.56 o 1 2 0 355.39 433.05 44.50 o 2 2 0 726.15 751.24 55.48 o 3 2 0 15523.39 15207.14 522.94 o 4 2 0 35142.02 35628.82 1264.50 o 5 2 0 2329.56 2513.84 84.78 o 6 2 0 90887.57 88184.07 490.89 o 7 2 0 824.39 1038.30 27.32 o 8 2 0 138.19 223.77 15.94 o 9 2 0 576.51 735.61 50.17 o 10 2 0 4082.32 4268.32 58.31 o 11 2 0 25997.35 28530.84 342.94 o 12 2 0 5150.40 5390.48 61.99 o 13 2 0 128.09 217.08 27.14 o 1 3 0 23154.46 22270.11 464.45 o 3 3 0 6155.80 6613.50 310.41 o 4 3 0 1820.49 2050.36 255.65 o 5 3 0 6446.09 6555.38 143.07 o 6 3 0 94701.37 95096.35 3413.06 o 7 3 0 70640.14 74004.25 2156.64 o 8 3 0 9230.30 9364.85 132.64 o 9 3 0 8283.47 8554.49 116.07 o 10 3 0 32053.47 32637.82 543.13 o 11 3 0 1098.96 1221.80 26.19 o 12 3 0 55.96 159.09 27.10 o 13 3 0 393.49 450.37 23.67 o 0 4 0 10726.72 11371.75 269.58 o 2 4 0 2650.83 2469.43 44.51 o 3 4 0 27961.71 27092.31 455.98 o 4 4 0 2036.56 2395.45 87.00 o 6 4 0 10387.71 10356.60 158.66 o 7 4 0 7981.86 8023.24 233.89 o 8 4 0 14507.62 14798.50 342.81 o 9 4 0 5801.86 5940.45 113.61 o 10 4 0 2599.24 2760.90 52.41 o 11 4 0 205.02 357.25 32.05 o 12 4 0 1363.00 1616.22 26.54 o 13 4 0 27540.49 25221.70 564.44 o 2 5 0 56219.43 56060.84 347.96 o 3 5 0 118.22 130.32 45.55 o 4 5 0 20841.63 20964.42 253.24 o 5 5 0 7803.12 7558.62 238.84 o 6 5 0 418.90 521.54 37.43 o 7 5 0 7555.77 7460.59 208.11 o 8 5 0 991.22 1107.35 35.62 o 9 5 0 29.22 269.69 85.61 o 10 5 0 32309.59 32588.99 542.92 o 11 5 0 2378.08 2413.88 38.51 o 12 5 0 15615.71 16194.11 393.89 o 13 5 0 5105.84 5258.34 100.54 o 0 6 0 11145.59 10405.84 99.77 o 1 6 0 9276.56 9829.38 174.87 o 3 6 0 4096.22 4568.66 95.00 o 4 6 0 35250.48 35423.31 343.49 o 5 6 0 1192.31 1243.60 29.66 o 6 6 0 2997.49 3209.56 105.37 o 7 6 0 21093.20 21427.32 600.14 o 8 6 0 10551.76 10355.74 209.27 o 9 6 0 35.01 123.34 29.30 o 10 6 0 13.75 168.84 36.45 o 11 6 0 15193.52 15859.27 212.31 o 12 6 0 17326.01 16737.46 300.42 o 13 6 0 124.61 183.73 28.32 o 2 7 0 58164.18 58654.16 2423.03 o 3 7 0 215.24 233.79 30.68 o 4 7 0 6959.73 7387.17 56.70 o 5 7 0 30822.80 30856.08 475.24 o 6 7 0 19788.83 19093.36 90.34 o 7 7 0 5274.23 5148.64 103.21 o 8 7 0 19.58 60.92 19.83 o 9 7 0 7890.82 8252.23 173.85 o 10 7 0 1051.19 1075.00 29.39 o 11 7 0 2383.22 2596.60 35.65 o 12 7 0 8814.31 8647.89 180.66 o 13 7 0 220.57 254.93 23.28 o 1 8 0 25.43 62.32 38.95 o 2 8 0 2712.54 2785.79 101.03 o 3 8 0 9459.33 9510.42 363.79 o 4 8 0 63404.73 63693.37 623.01 o 5 8 0 200.48 414.75 134.34 o 6 8 0 25746.32 26427.54 115.33 o 7 8 0 185.85 232.88 25.47 o 8 8 0 164850.92 167693.48 1727.02 o 9 8 0 1349.58 1306.28 33.72 o 10 8 0 1841.34 1891.43 27.50 o 11 8 0 392.06 482.66 20.81 o 12 8 0 10704.64 9715.54 140.72 o 13 8 0 774.70 763.76 27.96 o 1 9 0 10047.33 10225.85 135.71 o 2 9 0 33105.13 33197.82 1566.62 o 3 9 0 44180.20 44569.23 246.35 o 4 9 0 8230.87 8221.33 173.50 o 5 9 0 64295.97 62349.71 304.42 o 6 9 0 34891.93 33121.29 299.14 o 7 9 0 61354.67 62311.73 804.84 o 8 9 0 6984.51 6703.42 48.00 o 9 9 0 6720.69 6927.60 145.65 o 10 9 0 8051.66 8212.24 102.61 o 11 9 0 2496.66 2455.44 41.42 o 12 9 0 5224.70 4812.20 75.91 o 13 9 0 12001.27 11532.23 523.84 o 0 10 0 8517.88 9039.20 207.41 o 1 10 0 6261.45 6548.32 72.40 o 2 10 0 2949.72 2987.96 74.36 o 3 10 0 31880.21 30671.42 217.07 o 4 10 0 270.39 253.84 27.56 o 5 10 0 153.07 201.48 31.53 o 6 10 0 81.92 184.56 23.41 o 7 10 0 544.68 497.60 49.47 o 8 10 0 69226.97 67932.01 1979.67 o 9 10 0 678.82 733.88 43.76 o 10 10 0 10699.63 10995.17 103.97 o 11 10 0 12024.61 11934.71 318.89 o 12 10 0 2901.98 2781.51 71.18 o 1 11 0 94147.34 91819.85 508.33 o 2 11 0 26693.92 26604.95 394.00 o 3 11 0 5.60 30.02 20.39 o 4 11 0 3765.44 3887.47 37.44 o 5 11 0 436.27 664.80 96.40 o 6 11 0 36043.74 34882.22 137.42 o 7 11 0 4597.30 4537.18 76.27 o 8 11 0 4284.54 4080.61 30.29 o 9 11 0 1.72 625.44 262.87 o 10 11 0 7407.02 7613.92 145.70 o 11 11 0 1182.36 1080.31 26.33 o 12 11 0 513.39 573.87 49.37 o 0 12 0 15185.33 14603.25 437.09 o 1 12 0 5141.41 5172.09 68.57 o 2 12 0 1609.37 1777.71 62.68 o 3 12 0 40899.26 41496.61 961.84 o 4 12 0 72.71 125.04 21.27 o 5 12 0 20464.18 20467.14 215.60 o 6 12 0 514.32 514.80 28.10 o 7 12 0 20294.62 19311.83 386.08 o 8 12 0 3472.15 3378.44 28.06 o 9 12 0 9726.52 9588.45 76.45 o 10 12 0 283.05 314.00 28.17 o 11 12 0 4413.14 4213.59 111.75 o 12 12 0 6586.29 6126.42 60.67 o 1 13 0 11565.22 11462.63 159.39 o 2 13 0 16969.07 17583.73 353.44 o 3 13 0 36031.25 39128.18 1516.58 o 4 13 0 412.67 497.01 23.79 o 5 13 0 840.67 823.23 47.05 o 6 13 0 3537.87 3290.84 27.29 o 7 13 0 52152.11 49698.09 1679.01 o 8 13 0 4.34 149.93 69.52 o 9 13 0 6547.61 6303.80 139.09 o 10 13 0 15506.72 15298.19 308.44 o 11 13 0 10725.42 9616.07 89.81 o 0 14 0 5088.73 5134.22 57.03 o 1 14 0 52.15 190.27 33.13 o 2 14 0 23.50 77.95 17.94 o 3 14 0 10779.08 11384.56 297.05 o 4 14 0 23587.11 23928.20 156.13 o 5 14 0 273.57 379.00 21.61 o 6 14 0 46293.23 45427.75 982.98 o 7 14 0 133.61 376.19 47.99 o 8 14 0 202.17 268.85 34.21 o 9 14 0 2350.96 2299.19 69.80 o 10 14 0 1043.12 1126.85 48.94 o 11 14 0 2030.20 1993.24 57.17 o 1 15 0 13811.90 14309.48 237.70 o 2 15 0 390.20 639.23 50.54 o 3 15 0 1449.65 1702.80 54.78 o 4 15 0 15203.74 15153.25 196.43 o 5 15 0 5303.99 5365.19 103.58 o 6 15 0 41030.95 40716.37 357.49 o 7 15 0 41974.63 42868.39 681.65 o 8 15 0 217.12 337.96 50.71 o 9 15 0 30878.46 30868.79 194.32 o 10 15 0 4769.47 4482.07 184.01 o 11 15 0 2078.80 1966.84 75.62 o 0 16 0 58961.87 61269.32 1102.55 o 1 16 0 2117.58 2105.64 48.87 o 2 16 0 0.95 87.19 37.10 o 3 16 0 704.01 658.47 31.69 o 4 16 0 49572.79 49205.20 979.31 o 5 16 0 38108.69 37518.40 915.17 o 6 16 0 17120.19 16876.94 216.83 o 7 16 0 8707.79 8546.64 127.33 o 8 16 0 16981.67 16911.73 305.89 o 9 16 0 1188.70 1281.73 82.79 o 10 16 0 8214.25 8186.11 362.54 o 1 17 0 12804.32 12992.73 177.16 o 2 17 0 33195.15 34524.55 671.43 o 3 17 0 6318.34 6492.17 97.74 o 4 17 0 837.41 885.51 21.54 o 5 17 0 3754.96 3899.91 62.26 o 6 17 0 22953.90 22922.54 200.73 o 7 17 0 2611.05 2650.43 31.28 o 8 17 0 450.03 531.34 37.26 o 9 17 0 6192.28 6012.35 203.34 o 10 17 0 1003.14 885.97 64.19 o 0 18 0 79386.24 83949.16 1137.30 o 1 18 0 1974.28 2108.89 41.21 o 2 18 0 17743.31 18646.17 428.50 o 3 18 0 10349.64 10287.70 201.70 o 4 18 0 14.70 145.00 25.72 o 5 18 0 142.87 218.49 42.92 o 6 18 0 85.91 154.73 48.17 o 7 18 0 1551.14 1590.08 55.41 o 8 18 0 256.96 301.48 18.35 o 9 18 0 3435.70 3273.36 72.05 o 1 19 0 1916.79 1950.47 49.08 o 2 19 0 26390.09 28407.14 421.00 o 3 19 0 2600.22 2712.91 58.86 o 4 19 0 574.70 618.57 24.81 o 5 19 0 123.36 147.92 21.26 o 6 19 0 8009.16 8122.92 71.27 o 7 19 0 9785.63 9697.17 435.65 o 8 19 0 1843.12 1682.69 27.99 o 9 19 0 1052.88 1006.65 26.44 o 0 20 0 22981.56 25062.81 204.19 o 1 20 0 9591.41 10316.54 163.61 o 2 20 0 2445.52 2748.99 26.86 o 3 20 0 8549.24 9036.67 153.24 o 4 20 0 1660.05 1772.06 24.11 o 5 20 0 23043.04 23565.71 658.37 o 6 20 0 19628.48 18755.50 667.42 o 7 20 0 217.57 337.04 37.00 o 8 20 0 15093.66 14169.32 581.09 o 1 21 0 3013.05 3332.28 36.12 o 2 21 0 3804.13 4118.80 39.76 o 3 21 0 26343.21 26133.41 495.58 o 4 21 0 9354.28 9455.27 129.78 o 5 21 0 19569.04 19843.10 685.64 o 6 21 0 2426.17 2354.95 144.95 o 7 21 0 104.58 215.36 48.11 o 0 22 0 2045.75 2166.55 85.33 o 1 22 0 27.42 194.16 23.76 o 2 22 0 2211.61 2314.54 26.77 o 3 22 0 1446.18 1586.28 49.14 o 4 22 0 133.16 188.53 22.92 o 5 22 0 1864.44 1982.91 51.38 o 6 22 0 3075.28 2945.13 70.42 o 1 23 0 35165.09 36413.71 746.57 o 2 23 0 7975.64 8161.38 189.05 o 3 23 0 71.84 120.86 22.19 o 4 23 0 2583.76 2560.12 29.96 o 5 23 0 3723.67 3717.76 135.47 o 0 24 0 5673.07 6439.48 216.08 o 1 24 0 12269.58 12874.15 255.30 o 2 24 0 16262.20 16717.47 305.56 o 3 24 0 12680.74 12306.90 409.35 o 4 24 0 31013.79 29538.41 334.85 o 1 25 0 2386.33 2508.35 37.32 o -13 0 1 750.45 821.57 28.32 o -11 0 1 29093.97 30232.38 406.53 o -9 0 1 525.58 573.82 24.84 o -7 0 1 66769.85 71498.34 3298.58 o -5 0 1 3330.98 3793.90 57.15 o 3 0 1 15695.73 15642.73 221.98 o 5 0 1 250.52 1004.27 212.84 o 7 0 1 36731.40 37604.39 496.81 o 9 0 1 16842.28 17650.74 262.19 o 11 0 1 62818.67 68158.14 343.59 o 13 0 1 1902.63 1854.44 52.97 o -14 1 1 3520.53 3721.97 51.48 o -13 1 1 11783.80 11866.89 100.66 o -12 1 1 131.71 220.77 28.77 o -11 1 1 339.78 383.47 18.45 o -10 1 1 3013.09 3165.89 32.62 o -9 1 1 1331.19 1436.87 20.68 o -8 1 1 32133.70 33589.03 313.54 o -7 1 1 12724.79 12938.28 198.34 o -6 1 1 40373.74 42031.80 811.42 o -5 1 1 923.06 981.09 28.76 o -4 1 1 7761.20 6739.99 169.39 o -3 1 1 1926.73 1963.77 41.63 o 1 1 1 5931.84 5741.85 148.17 o 3 1 1 12785.81 12720.79 144.04 o 4 1 1 4802.53 5095.05 82.15 o 5 1 1 3034.22 3202.01 201.98 o 6 1 1 42638.55 43658.15 573.50 o 7 1 1 31.18 140.94 22.15 o 8 1 1 591.99 619.92 20.44 o 9 1 1 36821.05 38754.50 483.66 o 10 1 1 379.52 430.90 23.39 o 11 1 1 1362.33 1504.32 58.30 o 12 1 1 6509.04 6302.74 131.26 o 13 1 1 319.65 357.78 28.13 o -14 2 1 880.95 967.56 28.79 o -13 2 1 2197.75 2282.34 52.58 o -12 2 1 6030.03 6281.16 108.41 o -11 2 1 59792.50 61348.21 1093.12 o -10 2 1 88.49 242.17 31.57 o -9 2 1 30926.87 32495.90 403.81 o -8 2 1 48907.08 50875.17 840.48 o -7 2 1 589.39 637.18 39.08 o -6 2 1 1293.02 1320.81 55.10 o -5 2 1 10987.47 10994.99 250.09 o -4 2 1 62839.88 62114.16 392.19 o -3 2 1 17981.02 18859.82 178.07 o -2 2 1 5600.85 5273.47 368.41 o -1 2 1 8051.41 7316.23 671.67 o 1 2 1 36520.63 34789.98 277.89 o 2 2 1 21884.61 22421.28 227.29 o 3 2 1 13.08 67.26 19.31 o 4 2 1 69791.48 70651.88 398.81 o 6 2 1 1613.80 1897.83 59.17 o 7 2 1 9801.08 9808.57 96.63 o 8 2 1 6878.91 6843.67 66.34 o 9 2 1 26312.66 27320.85 284.80 o 10 2 1 22620.72 23204.27 243.77 o 11 2 1 12052.73 13156.36 55.92 o 12 2 1 12085.03 12957.89 56.68 o 13 2 1 955.45 1047.07 30.52 o -14 3 1 1670.24 1757.34 45.83 o -13 3 1 13787.11 13755.98 287.97 o -12 3 1 5502.67 5812.05 145.92 o -11 3 1 1125.89 1212.01 20.65 o -10 3 1 24770.05 24932.87 431.46 o -9 3 1 46189.12 48152.35 1073.80 o -8 3 1 42052.40 44157.22 1048.70 o -7 3 1 9357.80 9716.91 548.78 o -6 3 1 5780.51 5886.52 124.49 o -5 3 1 19613.33 18433.59 322.22 o -4 3 1 5062.01 5034.97 103.81 o -3 3 1 15207.73 14804.75 791.26 o -2 3 1 8682.02 8274.42 589.66 o 0 3 1 5767.13 5933.03 107.25 o 1 3 1 21469.30 20652.78 265.86 o 2 3 1 30821.50 31209.75 673.82 o 5 3 1 1831.24 1938.93 70.37 o 6 3 1 49468.22 54451.59 970.14 o 7 3 1 54343.10 56203.35 773.01 o 8 3 1 126.35 179.29 15.28 o 9 3 1 3926.40 3980.21 51.13 o 10 3 1 6808.23 6893.87 41.50 o 11 3 1 4676.24 4908.09 60.05 o 12 3 1 959.41 940.71 23.85 o 13 3 1 1816.78 1878.70 58.63 o -14 4 1 15785.76 16019.44 468.37 o -13 4 1 83.45 125.70 22.95 o -12 4 1 10479.51 10972.34 121.56 o -11 4 1 9517.78 10379.17 149.52 o -10 4 1 65.91 195.37 36.01 o -9 4 1 15133.82 15557.24 353.16 o -8 4 1 6585.38 6639.42 106.02 o -7 4 1 2944.82 3019.45 98.25 o -6 4 1 24892.29 24492.11 361.05 o -5 4 1 7034.33 7373.82 52.15 o -3 4 1 1864.02 2339.33 162.73 o -2 4 1 2770.21 3117.97 191.80 o -1 4 1 1363.95 1720.68 72.66 o 0 4 1 20539.47 20965.14 459.23 o 1 4 1 1293.89 1598.82 58.68 o 2 4 1 9623.27 9778.49 174.30 o 4 4 1 5923.71 5800.13 58.24 o 5 4 1 66588.84 69315.03 761.29 o 6 4 1 31082.87 32270.28 545.25 o 7 4 1 1155.47 1181.79 27.85 o 8 4 1 21952.50 22519.54 440.23 o 9 4 1 187.87 350.02 58.01 o 10 4 1 4964.17 5068.19 59.39 o 11 4 1 2372.69 2488.92 57.45 o 12 4 1 9974.63 9764.30 201.84 o 13 4 1 6256.22 6392.92 146.76 o -14 5 1 1304.84 1334.15 53.86 o -13 5 1 3900.76 3753.88 77.00 o -12 5 1 10885.81 10731.71 155.30 o -11 5 1 2754.72 2907.16 39.93 o -10 5 1 1706.07 1718.35 37.24 o -9 5 1 10212.21 10268.71 377.45 o -8 5 1 3522.69 3492.70 76.73 o -7 5 1 15066.08 15302.02 481.46 o -6 5 1 602.54 598.24 28.96 o -5 5 1 35720.73 34659.96 370.71 o -4 5 1 45685.62 47886.96 607.06 o 0 5 1 12764.61 13170.26 287.65 o 1 5 1 11335.43 11434.33 415.15 o 2 5 1 6407.76 6598.04 111.43 o 4 5 1 4023.69 4122.69 70.79 o 5 5 1 9261.64 9088.13 117.95 o 6 5 1 7868.39 7864.04 104.28 o 7 5 1 17695.99 18030.94 204.16 o 8 5 1 295.86 411.64 18.36 o 9 5 1 5141.77 5155.43 65.78 o 10 5 1 24778.42 26151.06 281.34 o 11 5 1 42535.48 43860.98 630.11 o 12 5 1 23611.16 23520.82 522.05 o 13 5 1 4345.77 4293.86 93.64 o -13 6 1 4237.29 4251.62 96.97 o -12 6 1 295.18 403.13 24.16 o -11 6 1 8694.25 8889.91 129.18 o -10 6 1 61.17 95.00 19.08 o -9 6 1 19591.57 19494.96 471.11 o -8 6 1 6874.70 6577.51 241.10 o -7 6 1 17743.56 17226.58 662.09 o -6 6 1 5440.67 5301.96 134.76 o -5 6 1 5159.23 5170.71 47.26 o -4 6 1 47047.48 46380.36 509.84 o -1 6 1 54521.77 54856.68 351.12 o 0 6 1 48683.70 49036.38 1542.55 o 1 6 1 12073.27 11879.46 422.62 o 2 6 1 26227.10 27036.76 570.53 o 3 6 1 1704.22 1797.40 88.05 o 4 6 1 47315.70 47420.16 834.48 o 5 6 1 43681.67 43885.25 555.31 o 6 6 1 5389.90 5508.73 79.37 o 7 6 1 4282.90 4238.90 57.43 o 8 6 1 12150.47 12355.55 182.77 o 9 6 1 1257.77 1278.54 25.28 o 10 6 1 3069.32 3096.37 57.51 o 11 6 1 8509.20 8635.10 186.39 o 12 6 1 615.30 699.20 50.48 o 13 6 1 38567.61 38782.72 1490.91 o -13 7 1 10823.81 10043.89 225.78 o -12 7 1 2979.95 2968.59 52.52 o -11 7 1 437.02 518.25 22.62 o -10 7 1 38087.93 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