#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236648.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_2236648_Fobs loop_ _publ_author_name 'Benslimane, Meriem' 'Merazig, Hocine' 'Daran, Jean-Claude' 'Zeghouan, Ouahida' _publ_section_title ; Tris[4-(dimethylamino)pyridinium][(bis-\m-dichlorido)-decaaquadichloridodineodymium(III)] pentachloride dihydrate ; _journal_coeditor_code SU2506 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1342 _journal_page_last m1343 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.855 _cell_angle_beta 69.780 _cell_angle_gamma 85.075 _cell_length_a 9.5172 _cell_length_b 10.7739 _cell_length_c 11.9976 _exptl_crystal_F_000 594.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file su2506Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C43test in P-1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.43 _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' 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 2 0 0 46408.28 40496.01 265.28 o 3 0 0 44454.53 39258.45 300.37 o 4 0 0 19156.36 18038.80 85.56 o 5 0 0 9043.03 8751.25 55.32 o 6 0 0 5995.40 6231.83 46.45 o 7 0 0 3663.36 3890.87 40.51 o 8 0 0 2497.80 2571.58 35.73 o 9 0 0 345.57 360.71 21.76 o 10 0 0 712.54 617.13 29.32 o 11 0 0 242.80 198.81 21.71 o -11 1 0 12.42 23.99 19.71 o -10 1 0 137.84 107.91 18.36 o -9 1 0 176.00 192.30 15.62 o -8 1 0 22.37 0.82 7.33 o -7 1 0 3801.97 3945.44 45.24 o -6 1 0 40.40 22.27 5.51 o -5 1 0 1445.57 1527.03 22.94 o -4 1 0 5364.08 5208.78 44.90 o -3 1 0 3078.50 2995.33 25.06 o -2 1 0 935.68 944.90 12.50 o -1 1 0 18079.91 17071.92 247.17 o 1 1 0 20060.12 18365.77 188.27 o 2 1 0 2789.37 2760.03 24.28 o 3 1 0 9629.74 8757.87 64.86 o 4 1 0 8565.32 8099.85 51.39 o 5 1 0 3665.96 3712.51 35.61 o 6 1 0 1366.29 1385.93 22.61 o 7 1 0 4740.81 5238.91 60.60 o 8 1 0 486.24 466.98 16.22 o 9 1 0 558.32 643.90 27.38 o 10 1 0 520.15 464.61 25.55 o 11 1 0 155.00 158.91 18.18 o -11 2 0 24.52 64.27 18.16 o -10 2 0 153.26 145.18 18.90 o -9 2 0 25.23 16.26 11.61 o -8 2 0 236.09 266.32 16.71 o -7 2 0 1356.46 1453.48 29.79 o -6 2 0 272.79 309.38 13.69 o -5 2 0 675.69 715.10 17.18 o -4 2 0 4871.31 5140.46 65.74 o -3 2 0 3133.40 3021.18 69.55 o -2 2 0 1097.26 1039.47 18.18 o -1 2 0 3165.27 3259.13 63.69 o 0 2 0 18743.64 18077.38 140.82 o 1 2 0 4267.99 4046.03 35.60 o 2 2 0 747.63 703.05 8.61 o 3 2 0 2904.99 2726.59 36.96 o 4 2 0 4952.05 4985.13 41.80 o 5 2 0 841.50 854.02 19.87 o 6 2 0 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41.99 o -2 4 0 8435.89 8761.06 117.47 o -1 4 0 8190.13 7887.18 75.55 o 0 4 0 34689.25 31495.92 138.07 o 1 4 0 6750.74 6363.78 66.18 o 2 4 0 9074.49 9088.93 51.84 o 3 4 0 10033.86 9386.70 98.26 o 4 4 0 6717.08 6621.95 59.81 o 5 4 0 3137.80 3243.62 45.51 o 6 4 0 2356.15 2249.37 41.15 o 7 4 0 2829.58 2947.44 50.16 o 8 4 0 739.71 732.17 27.84 o 9 4 0 292.35 307.83 20.89 o 10 4 0 482.80 459.78 28.90 o -10 5 0 31.73 30.11 23.85 o -9 5 0 29.32 24.51 10.26 o -8 5 0 80.61 84.04 13.80 o -7 5 0 942.40 952.91 33.96 o -6 5 0 56.40 59.10 12.41 o -5 5 0 767.33 682.48 19.09 o -4 5 0 3538.49 3757.05 36.69 o -3 5 0 3078.91 3217.06 54.85 o -2 5 0 2663.43 2630.96 67.07 o -1 5 0 3973.59 4063.08 60.13 o 0 5 0 13888.43 13515.43 142.41 o 1 5 0 3964.83 3835.32 38.88 o 2 5 0 3931.14 3801.63 52.18 o 3 5 0 4873.25 4983.52 50.90 o 4 5 0 5007.98 5050.62 42.87 o 5 5 0 1291.46 1266.88 32.95 o 6 5 0 1779.82 1779.10 32.22 o 7 5 0 2359.57 2469.51 47.96 o 8 5 0 271.81 256.26 18.93 o 9 5 0 392.81 377.36 23.88 o 10 5 0 343.21 300.30 26.60 o -9 6 0 144.30 104.03 21.37 o -8 6 0 325.63 277.58 27.46 o -7 6 0 1964.07 2061.85 49.65 o -6 6 0 370.16 376.82 23.83 o -5 6 0 2462.53 2353.03 60.14 o -4 6 0 4155.09 4215.71 47.72 o -3 6 0 6475.03 6707.86 139.16 o -2 6 0 2591.62 2471.97 28.52 o -1 6 0 6400.51 5911.59 102.64 o 0 6 0 11527.24 11427.16 108.35 o 1 6 0 4105.09 4002.52 39.37 o 2 6 0 3601.44 3533.30 40.96 o 3 6 0 6883.34 7309.41 89.11 o 4 6 0 3605.80 3748.39 48.41 o 5 6 0 2005.71 2072.04 37.64 o 6 6 0 2523.60 2643.01 49.73 o 7 6 0 2114.62 2172.46 46.80 o 8 6 0 557.70 604.14 27.96 o 9 6 0 531.96 608.83 29.22 o -9 7 0 1.19 21.44 18.60 o -8 7 0 106.06 78.48 20.46 o -7 7 0 557.14 506.52 38.96 o -6 7 0 126.16 87.60 19.70 o -5 7 0 1096.02 1066.22 49.58 o -4 7 0 2418.87 2381.46 50.14 o -3 7 0 4248.93 4582.97 90.35 o -2 7 0 1884.08 1992.52 38.66 o -1 7 0 4377.21 4084.66 42.61 o 0 7 0 10063.00 10379.01 169.17 o 1 7 0 2014.64 2166.90 30.97 o 2 7 0 3870.54 4088.38 75.55 o 3 7 0 6671.40 6922.69 83.03 o 4 7 0 1436.37 1479.31 31.46 o 5 7 0 3614.15 3868.19 62.80 o 6 7 0 1122.39 1047.94 32.93 o 7 7 0 2076.90 2185.65 48.93 o 8 7 0 579.41 602.33 29.16 o 9 7 0 358.87 386.49 25.46 o -8 8 0 5.77 -4.61 15.60 o -7 8 0 181.55 108.46 27.04 o -6 8 0 61.64 38.75 18.10 o -5 8 0 76.54 34.92 12.33 o -4 8 0 1421.14 1486.02 43.00 o -3 8 0 166.58 172.23 17.52 o -2 8 0 1465.96 1404.80 35.47 o -1 8 0 837.54 815.47 26.90 o 0 8 0 3435.59 3639.16 45.46 o 1 8 0 1083.20 1116.81 26.07 o 2 8 0 1938.38 2036.84 32.70 o 3 8 0 1810.36 1921.30 41.16 o 4 8 0 3417.88 3547.53 50.28 o 5 8 0 322.86 344.54 18.44 o 6 8 0 2222.53 2234.54 49.09 o 7 8 0 1153.20 1145.14 37.65 o 8 8 0 337.30 320.32 23.33 o -8 9 0 24.39 40.23 19.55 o -7 9 0 14.20 -17.67 17.67 o -6 9 0 97.63 68.69 27.15 o -5 9 0 7.51 -3.09 12.73 o -4 9 0 111.50 98.25 18.30 o -3 9 0 326.10 303.07 23.18 o -2 9 0 4.93 -10.59 12.43 o -1 9 0 538.57 550.15 24.09 o 0 9 0 954.25 980.53 30.31 o 1 9 0 118.60 140.90 11.04 o 2 9 0 365.37 354.93 18.88 o 3 9 0 1333.23 1513.70 34.85 o 4 9 0 208.45 186.25 15.28 o 5 9 0 413.68 387.27 22.94 o 6 9 0 400.83 377.07 26.31 o 7 9 0 421.23 401.68 27.69 o 8 9 0 57.10 39.34 21.45 o -7 10 0 124.97 46.31 19.47 o -6 10 0 23.73 9.85 34.44 o -5 10 0 241.65 177.65 25.12 o -4 10 0 712.37 637.14 32.52 o -3 10 0 826.59 820.33 35.46 o -2 10 0 564.69 638.84 30.96 o -1 10 0 1145.72 1054.93 34.19 o 0 10 0 2371.69 2405.64 62.20 o 1 10 0 454.08 491.97 24.11 o 2 10 0 1714.06 1613.63 46.95 o 3 10 0 1609.97 1672.42 38.27 o 4 10 0 884.37 865.36 29.13 o 5 10 0 816.30 829.12 29.76 o 6 10 0 732.83 667.65 27.86 o 7 10 0 511.27 449.40 27.44 o -5 11 0 162.78 112.07 26.48 o -4 11 0 334.31 301.27 25.50 o -3 11 0 244.64 240.99 22.08 o -2 11 0 300.27 230.12 25.30 o -1 11 0 789.50 673.71 33.38 o 0 11 0 631.68 619.61 32.01 o 1 11 0 781.93 802.68 35.38 o 2 11 0 439.57 434.50 27.64 o 3 11 0 1445.52 1463.54 45.88 o 4 11 0 606.87 563.41 28.45 o 5 11 0 463.46 480.05 24.23 o -4 12 0 447.02 393.17 42.64 o -3 12 0 317.74 291.79 34.13 o -2 12 0 385.17 336.02 30.61 o -1 12 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