#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:10:25 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180826 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/57/2015724.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_2015724_Fobs loop_ _publ_author_name 'Boufas, Sihem' 'Merazig, Hocine' 'Bendjeddou, Lamia' 'D\'en\'es, Georges' 'Beghidja, Adel' 'Moliterni, Anna Grazia' _publ_section_title ; Mg~2~Ru~2~Cl~10~O·16H~2~O ; _journal_coeditor_code BC3021 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i7 _journal_page_last i9 _journal_volume 63 _journal_year 2007 _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 95.499 _cell_angle_gamma 90.000 _cell_length_a 8.2560 _cell_length_b 16.3430 _cell_length_c 10.6470 _exptl_crystal_F_000 900.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file bc3021Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import1 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 364.85 _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 26487.43 19338.28 8203.19 o 2 0 0 22887.92 22073.88 1635.76 o 3 0 0 57240.04 55537.91 2048.17 o 4 0 0 52714.20 50959.61 1894.46 o 5 0 0 429.35 453.84 67.07 o 6 0 0 2443.40 2715.73 270.71 o 7 0 0 655.09 690.82 85.82 o 8 0 0 42.50 38.64 51.51 o 9 0 0 89.66 -8.60 60.21 o 10 0 0 692.67 521.96 120.79 o 1 1 0 131.86 115.44 15.89 o 2 1 0 736.49 732.27 23.96 o 3 1 0 10209.52 10137.25 261.04 o 4 1 0 3104.73 3149.00 90.85 o 5 1 0 1008.83 1124.20 53.13 o 6 1 0 359.65 304.05 48.46 o 7 1 0 4920.25 5164.29 239.91 o 8 1 0 62.57 77.94 43.91 o 9 1 0 73.11 35.92 42.24 o 10 1 0 313.03 201.47 74.58 o 1 2 0 30668.26 30542.97 850.90 o 3 2 0 5944.45 5751.71 161.36 o 4 2 0 4643.01 4808.36 141.51 o 5 2 0 2136.07 2092.30 72.93 o 6 2 0 715.64 678.59 63.20 o 7 2 0 2.44 94.58 50.40 o 8 2 0 484.18 496.70 103.66 o 9 2 0 109.04 91.22 116.91 o 10 2 0 1863.38 1903.63 152.01 o 1 3 0 314.34 307.53 25.23 o 2 3 0 666.28 662.98 21.67 o 3 3 0 1543.99 1482.56 49.17 o 4 3 0 14378.73 13890.78 364.53 o 5 3 0 10.31 32.76 24.39 o 6 3 0 1727.00 1726.83 84.51 o 7 3 0 9141.64 9104.31 462.96 o 8 3 0 4129.48 4046.01 203.13 o 9 3 0 58.22 65.67 71.35 o 10 3 0 4329.73 4081.82 292.78 o 0 4 0 759.82 790.16 25.18 o 1 4 0 197.96 197.98 12.17 o 2 4 0 54.97 80.15 7.51 o 3 4 0 81.93 96.82 9.03 o 4 4 0 263.43 257.81 21.37 o 5 4 0 695.31 753.99 41.48 o 6 4 0 968.12 1010.06 68.62 o 7 4 0 256.70 254.07 54.24 o 8 4 0 14.24 57.14 880.69 o 9 4 0 148.93 136.77 52.94 o 10 4 0 0.05 20.86 55.75 o 1 5 0 208.54 158.02 17.11 o 2 5 0 2793.53 3096.44 77.63 o 3 5 0 119.38 145.76 11.78 o 4 5 0 695.72 734.41 31.25 o 5 5 0 725.52 658.71 39.59 o 6 5 0 4376.65 4218.05 161.15 o 7 5 0 7005.41 7280.10 392.36 o 8 5 0 2745.02 2534.40 160.08 o 9 5 0 2301.59 2536.82 256.08 o 0 6 0 2902.52 2856.57 89.31 o 1 6 0 652.63 639.00 26.21 o 2 6 0 30.32 27.39 6.41 o 3 6 0 4895.58 4592.85 113.12 o 4 6 0 468.56 471.94 23.83 o 5 6 0 14.17 2.90 15.63 o 6 6 0 26.99 22.18 22.42 o 7 6 0 15.68 16.23 30.92 o 8 6 0 1006.31 1065.48 106.49 o 9 6 0 162.98 183.31 79.43 o 1 7 0 661.97 699.13 27.25 o 2 7 0 12.07 35.95 15.84 o 3 7 0 352.34 312.61 16.74 o 4 7 0 468.55 453.56 22.10 o 5 7 0 1105.23 1074.12 46.01 o 6 7 0 57.57 62.87 21.26 o 7 7 0 4382.73 4444.71 237.70 o 8 7 0 538.97 444.45 77.69 o 9 7 0 735.64 801.00 84.97 o 0 8 0 66751.90 64805.44 1785.57 o 1 8 0 9190.07 9396.60 225.34 o 2 8 0 26839.78 26861.21 642.47 o 3 8 0 8485.40 8578.63 246.50 o 4 8 0 23423.71 23605.85 697.10 o 5 8 0 755.38 849.79 41.57 o 6 8 0 4222.77 4100.84 174.50 o 7 8 0 68.52 43.67 55.06 o 8 8 0 230.60 346.92 70.20 o 9 8 0 85.35 5.17 48.01 o 1 9 0 89.36 68.76 13.17 o 2 9 0 1158.42 1135.45 44.07 o 3 9 0 382.65 340.49 37.14 o 4 9 0 64.93 86.70 14.55 o 5 9 0 41.49 33.43 13.51 o 6 9 0 97.93 117.87 20.55 o 7 9 0 2658.94 2877.84 245.20 o 8 9 0 506.91 535.94 64.19 o 9 9 0 731.68 531.87 143.52 o 0 10 0 27015.85 27127.62 889.77 o 1 10 0 14492.17 14400.36 408.16 o 2 10 0 17.46 1.55 14.67 o 3 10 0 14633.90 14733.03 459.09 o 4 10 0 202.53 250.37 47.48 o 5 10 0 38.27 37.15 12.95 o 6 10 0 1346.19 1346.70 116.96 o 7 10 0 383.66 322.26 53.87 o 8 10 0 1848.47 1674.44 177.15 o 1 11 0 370.44 405.85 35.45 o 2 11 0 638.33 638.00 39.58 o 3 11 0 3612.74 3649.49 144.38 o 4 11 0 6078.46 6153.15 319.33 o 5 11 0 1.28 2.74 20.01 o 6 11 0 1642.10 1636.54 185.47 o 7 11 0 5407.87 6025.03 930.83 o 8 11 0 2667.28 2697.26 294.55 o 0 12 0 159.76 202.56 34.94 o 1 12 0 184.66 199.49 21.35 o 2 12 0 221.99 195.67 27.28 o 3 12 0 42.41 35.98 28.18 o 4 12 0 95.72 72.21 41.94 o 5 12 0 201.60 197.82 67.39 o 6 12 0 64.02 97.90 63.85 o 7 12 0 134.87 114.18 76.11 o 8 12 0 546.02 390.88 126.09 o 1 13 0 207.26 215.64 30.72 o 2 13 0 3.12 22.81 47.07 o 3 13 0 3287.70 3366.54 170.04 o 4 13 0 4676.48 4807.41 279.50 o 5 13 0 67.14 41.16 46.69 o 6 13 0 503.48 572.10 121.25 o 7 13 0 6689.29 6502.51 525.96 o 0 14 0 10684.59 11197.39 474.66 o 1 14 0 1271.95 1273.92 78.80 o 2 14 0 58.19 20.10 24.59 o 3 14 0 2692.73 2670.59 125.58 o 4 14 0 370.77 306.80 61.82 o 5 14 0 312.40 312.44 68.46 o 6 14 0 454.31 512.21 71.82 o 7 14 0 235.93 398.33 119.53 o 1 15 0 2.31 4.72 20.89 o 2 15 0 311.99 289.21 126.99 o 3 15 0 10.62 -25.75 35.60 o 4 15 0 4.91 90.34 60.63 o 5 15 0 97.71 116.05 73.07 o 6 15 0 176.80 124.04 73.26 o 0 16 0 19041.08 19383.78 1139.12 o 1 16 0 6343.17 6494.68 317.39 o 2 16 0 7710.39 8134.64 406.87 o 3 16 0 5658.67 5654.78 312.96 o 4 16 0 8556.31 8758.34 538.77 o 5 16 0 635.43 625.80 84.66 o 6 16 0 1794.40 1620.70 134.45 o 1 17 0 93.80 151.89 80.87 o 2 17 0 104.02 38.43 29.89 o 3 17 0 598.70 546.20 68.80 o 4 17 0 469.99 337.01 145.67 o 5 17 0 258.81 177.60 63.95 o 0 18 0 2886.26 2633.05 416.62 o 1 18 0 3944.37 4230.76 341.65 o 2 18 0 282.27 261.24 56.67 o 3 18 0 5262.21 5642.96 273.62 o 4 18 0 485.79 575.21 98.45 o 1 19 0 14.61 15.22 67.49 o 2 19 0 22.72 136.01 103.61 o 3 19 0 305.88 310.29 124.12 o 0 20 0 866.33 820.95 247.53 o 1 20 0 412.97 303.72 75.88 o 2 20 0 460.80 419.78 270.56 o -10 1 1 657.74 673.96 92.76 o -9 1 1 351.94 340.26 76.57 o -8 1 1 2016.40 1937.60 108.24 o -7 1 1 21675.25 21275.47 927.06 o -6 1 1 17642.92 17477.70 665.99 o -5 1 1 10226.80 10119.96 292.24 o -4 1 1 35742.12 35125.49 917.67 o -3 1 1 110295.52 99578.59 2714.40 o -2 1 1 17273.60 17152.92 491.48 o -1 1 1 17465.18 17473.24 387.75 o 0 1 1 16338.85 719.82 2898.23 o 1 1 1 4878.63 5307.55 195.32 o 2 1 1 137.59 156.40 14.54 o 3 1 1 395.77 428.01 24.51 o 4 1 1 6246.20 6466.92 176.15 o 5 1 1 481.20 482.22 33.85 o 6 1 1 342.66 384.42 71.68 o 7 1 1 5159.03 5454.26 303.65 o 8 1 1 1053.33 1072.57 94.14 o 9 1 1 0.99 55.69 48.47 o 10 1 1 1387.99 1129.66 197.66 o -10 2 1 3694.61 3884.23 323.02 o -9 2 1 42.72 31.33 61.74 o -8 2 1 3017.40 3263.17 293.51 o -7 2 1 2480.58 2462.06 189.07 o -6 2 1 2153.18 2117.51 160.09 o -5 2 1 47.69 37.34 19.57 o -4 2 1 472.28 403.49 27.07 o -3 2 1 5396.93 5320.13 157.65 o -2 2 1 38.84 28.04 7.64 o -1 2 1 14084.52 13765.51 310.16 o 0 2 1 8336.44 8454.95 206.62 o 1 2 1 26092.80 25114.12 827.70 o 2 2 1 1155.89 1171.79 36.58 o 3 2 1 5606.70 5423.42 163.45 o 4 2 1 7674.55 7257.85 200.96 o 5 2 1 5241.71 5317.52 231.98 o 6 2 1 33.93 -8.12 33.57 o 7 2 1 6066.78 6131.81 339.45 o 8 2 1 1538.25 1505.57 99.45 o 9 2 1 1423.59 1436.83 107.32 o 10 2 1 371.10 309.48 57.67 o -10 3 1 40.36 -12.06 72.61 o -9 3 1 33.32 80.44 52.07 o -8 3 1 141.72 132.86 51.03 o -7 3 1 1811.47 1806.45 102.63 o -6 3 1 28.82 8.14 26.55 o -5 3 1 411.86 374.44 32.20 o -4 3 1 1810.77 1933.14 75.59 o -3 3 1 2.01 22.14 37.13 o -2 3 1 17.93 29.61 11.26 o -1 3 1 35.44 35.46 6.06 o 0 3 1 1228.47 1196.71 30.68 o 1 3 1 0.42 27.39 12.63 o 2 3 1 179.56 144.72 9.95 o 3 3 1 3.23 -9.88 9.88 o 4 3 1 823.58 771.24 48.75 o 5 3 1 2009.41 2016.86 85.27 o 6 3 1 1051.12 1023.33 60.58 o 7 3 1 4504.41 4314.54 205.35 o 8 3 1 2857.54 3020.62 274.12 o 9 3 1 940.72 1322.94 119.02 o 10 3 1 1787.60 1829.83 173.11 o -10 4 1 1246.66 1182.44 184.28 o -9 4 1 52.36 140.17 52.06 o -8 4 1 112.91 235.13 1155.02 o -7 4 1 3919.00 3598.52 184.47 o -6 4 1 616.29 588.93 39.58 o -5 4 1 1.04 2.67 15.36 o -4 4 1 54.06 64.31 13.85 o -3 4 1 0.53 3.27 8.36 o -2 4 1 651.13 737.68 20.19 o 0 4 1 19042.36 19216.01 392.92 o 1 4 1 650.03 633.42 19.96 o 2 4 1 2865.44 3394.58 85.26 o 3 4 1 39315.68 40433.07 1124.97 o 4 4 1 27106.99 26670.18 712.84 o 5 4 1 511.27 523.68 42.05 o 6 4 1 8724.55 8700.42 359.66 o 7 4 1 11159.35 11110.54 567.23 o 8 4 1 2424.26 2457.53 216.92 o 9 4 1 257.98 249.52 61.22 o -10 5 1 223.71 182.24 65.66 o -9 5 1 0.07 66.84 65.73 o -8 5 1 256.95 305.75 48.69 o -7 5 1 300.36 299.52 54.95 o -6 5 1 16.19 20.45 29.61 o -5 5 1 170.08 208.64 27.43 o -4 5 1 332.10 314.55 23.48 o -3 5 1 1763.31 1656.88 47.14 o -2 5 1 2683.17 2945.12 65.00 o -1 5 1 2116.48 2225.66 50.88 o 0 5 1 1702.26 1566.40 38.24 o 1 5 1 3150.15 3099.89 67.89 o 2 5 1 7178.92 7331.17 164.65 o 3 5 1 2422.94 2501.03 68.16 o 4 5 1 1665.39 1758.29 63.46 o 5 5 1 1328.35 1357.12 62.82 o 6 5 1 1676.72 1626.80 91.39 o 7 5 1 3478.50 3353.25 185.51 o 8 5 1 547.66 485.13 83.24 o 9 5 1 302.53 387.37 81.62 o -9 6 1 173.97 164.53 51.89 o -8 6 1 494.93 530.56 63.38 o -7 6 1 66.82 84.60 56.79 o -6 6 1 137.70 97.56 22.66 o -5 6 1 902.99 876.45 39.42 o -4 6 1 607.56 648.11 27.81 o -3 6 1 4.40 24.95 10.55 o -2 6 1 2340.31 2311.81 50.34 o -1 6 1 757.32 707.69 20.34 o 0 6 1 1650.60 1754.74 39.45 o 1 6 1 40.92 68.67 21.05 o 2 6 1 90.38 115.35 8.83 o 3 6 1 22515.13 22807.31 526.50 o 4 6 1 15144.54 15202.77 470.21 o 5 6 1 4980.34 5109.69 190.14 o 6 6 1 5614.71 5708.86 219.95 o 7 6 1 12382.07 12386.12 764.71 o 8 6 1 2495.04 2543.24 166.24 o 9 6 1 1022.61 877.42 109.88 o -9 7 1 452.24 401.06 120.10 o -8 7 1 3068.64 3217.27 179.50 o -7 7 1 11975.57 11691.22 602.13 o -6 7 1 212.45 201.27 27.55 o -5 7 1 3822.08 3906.43 112.56 o -4 7 1 17853.52 18013.43 422.87 o -3 7 1 8747.45 8428.42 195.87 o -2 7 1 158.93 82.37 14.89 o -1 7 1 17895.60 18184.32 334.44 o 0 7 1 8350.14 8368.84 182.50 o 1 7 1 7605.91 7294.43 135.40 o 2 7 1 123.14 110.46 7.72 o 3 7 1 75.52 68.22 27.88 o 4 7 1 6.73 2.81 14.09 o 5 7 1 465.77 404.19 33.73 o 6 7 1 1969.07 2010.48 99.75 o 7 7 1 9722.61 9939.92 370.99 o 8 7 1 3422.11 3454.14 230.03 o 9 7 1 517.44 514.88 92.44 o -9 8 1 106.29 75.08 57.80 o -8 8 1 292.99 275.53 133.79 o -7 8 1 221.95 184.80 36.34 o -6 8 1 13.65 -4.06 22.32 o -5 8 1 426.74 400.26 45.08 o -4 8 1 22.06 45.46 20.24 o -3 8 1 261.70 270.59 11.27 o -2 8 1 890.73 818.11 34.97 o -1 8 1 160.51 133.17 6.84 o 0 8 1 690.08 671.14 21.92 o 1 8 1 322.44 344.79 14.58 o 2 8 1 118.33 122.35 8.18 o 3 8 1 5.52 37.41 10.67 o 4 8 1 46.89 53.04 9.35 o 5 8 1 124.89 98.18 21.16 o 6 8 1 0.05 6.64 23.83 o 7 8 1 0.31 1.39 33.62 o 8 8 1 36.22 102.96 138.51 o 9 8 1 67.93 74.56 58.41 o -9 9 1 653.50 271.20 108.48 o -8 9 1 1692.78 1734.14 167.53 o -7 9 1 10191.18 10434.67 609.18 o -6 9 1 12556.94 13073.33 473.22 o -5 9 1 3789.91 3858.14 133.09 o -4 9 1 22493.60 22628.62 601.65 o -3 9 1 38164.12 38454.21 997.14 o -2 9 1 4295.55 4326.97 119.80 o -1 9 1 5416.03 5447.83 112.72 o 0 9 1 17354.61 17764.94 332.18 o 1 9 1 652.75 668.35 19.12 o 2 9 1 96.84 30.87 27.71 o 3 9 1 10.68 24.91 6.56 o 4 9 1 2705.18 2672.55 124.81 o 5 9 1 296.20 302.59 33.27 o 6 9 1 1279.14 1327.81 79.59 o 7 9 1 5263.69 5424.30 349.14 o 8 9 1 1338.82 1262.50 123.44 o 9 9 1 30.46 -119.73 119.73 o -8 10 1 267.98 278.89 99.90 o -7 10 1 402.04 345.36 57.33 o -6 10 1 702.07 662.42 63.37 o -5 10 1 19.59 10.59 14.41 o -4 10 1 108.06 82.84 28.70 o -3 10 1 1905.71 1856.88 69.07 o -2 10 1 2211.89 2202.59 69.74 o -1 10 1 236.43 250.56 9.62 o 0 10 1 4540.58 4581.05 105.18 o 1 10 1 4829.72 4788.53 96.95 o 2 10 1 799.58 709.77 33.29 o 3 10 1 14112.40 14289.78 848.98 o 4 10 1 4626.80 4627.90 154.36 o 5 10 1 2271.18 2263.91 117.72 o 6 10 1 1800.21 1850.99 181.54 o 7 10 1 5697.90 5995.23 457.50 o 8 10 1 282.77 51.36 89.88 o -8 11 1 4.56 4.15 87.21 o -7 11 1 897.37 951.42 392.25 o -6 11 1 986.07 882.45 67.96 o -5 11 1 669.03 751.22 176.96 o -4 11 1 3718.44 3505.98 153.01 o -3 11 1 2123.87 2163.28 97.98 o -2 11 1 616.06 575.27 48.60 o -1 11 1 0.55 10.53 19.12 o 0 11 1 124.29 133.65 11.81 o 1 11 1 2977.21 2968.05 76.39 o 2 11 1 2493.08 2501.50 97.47 o 3 11 1 5247.14 5362.66 301.70 o 4 11 1 4538.50 4865.66 362.53 o 5 11 1 3017.02 2952.98 140.67 o 6 11 1 1440.00 1468.83 109.94 o 7 11 1 2249.15 2160.87 219.09 o 8 11 1 780.14 730.13 119.55 o -8 12 1 286.80 193.50 74.41 o -7 12 1 3693.98 3887.19 250.57 o -6 12 1 89.51 107.39 60.42 o -5 12 1 759.17 714.18 71.23 o -4 12 1 642.89 643.39 64.64 o -3 12 1 423.48 412.07 36.22 o -2 12 1 1057.39 991.16 50.71 o -1 12 1 730.84 694.25 36.50 o 0 12 1 9717.58 9901.20 244.51 o 1 12 1 5351.27 5522.84 143.41 o 2 12 1 2172.49 2190.22 86.66 o 3 12 1 1091.41 1009.66 100.01 o 4 12 1 9532.15 9532.49 525.58 o 5 12 1 1014.90 1128.75 125.90 o 6 12 1 490.32 453.42 82.05 o 7 12 1 1951.67 1553.34 171.64 o 8 12 1 1723.36 1743.63 221.68 o -7 13 1 432.96 287.81 60.31 o -6 13 1 0.17 39.21 63.87 o -5 13 1 0.59 -34.39 34.39 o -4 13 1 225.72 198.48 48.05 o -3 13 1 772.84 720.47 63.82 o -2 13 1 36.44 21.99 21.64 o -1 13 1 22.17 41.32 16.84 o 0 13 1 15.42 14.45 13.60 o 1 13 1 188.34 181.31 9.22 o 2 13 1 126.48 120.51 26.43 o 3 13 1 886.87 796.43 127.14 o 4 13 1 715.49 575.25 66.32 o 5 13 1 33.67 62.61 37.14 o 6 13 1 50.85 90.63 168.32 o 7 13 1 870.39 896.52 158.71 o -7 14 1 207.23 231.80 77.98 o -6 14 1 323.62 244.28 68.49 o -5 14 1 43.00 85.33 79.21 o -4 14 1 127.69 176.97 51.26 o -3 14 1 659.86 592.62 56.41 o -2 14 1 139.92 122.33 24.46 o -1 14 1 16.68 13.81 45.99 o 0 14 1 3729.28 3637.70 117.26 o 1 14 1 1327.28 1508.05 92.96 o 2 14 1 27.63 -4.90 20.86 o 3 14 1 6943.63 6855.41 389.22 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