#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205202.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_2205202_Fobs loop_ _publ_author_name 'Essehli, Rachid' 'Lachkar, Mohammed' 'Svoboda, Ingrid' 'Fuess, Hartmut' 'El Bali, Brahim' _publ_section_title ; Synthesis, crystal structure and vibrational spectra of a new diammonium zinc(II) dihydrogendiphosphate dihydrate, (NH~4~)~2~Zn(H~2~P~2~O~7~)~2~·2H~2~O ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i32 _journal_page_last i34 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.240 _cell_angle_beta 71.080 _cell_angle_gamma 88.150 _cell_length_a 7.0074 _cell_length_b 7.3390 _cell_length_c 7.7960 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.7090 _[local]_cod_data_source_file br6177Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZN0.5NH4H2P2O7.H2O IN SPACE GROUP P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.61 _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 1030.92 1159.47 4.37 o 3 0 0 53.79 68.25 5.08 o 4 0 0 1847.49 1943.77 97.46 o 5 0 0 484.13 489.47 24.00 o 6 0 0 70.90 57.43 1.82 o 7 0 0 259.16 261.57 10.34 o 8 0 0 148.05 155.06 8.75 o 9 0 0 0.82 0.98 1.72 o -8 1 0 55.15 54.26 3.99 o -7 1 0 553.19 598.22 24.77 o -6 1 0 616.77 677.57 25.14 o -5 1 0 93.26 91.47 2.05 o -4 1 0 4.84 6.41 0.67 o -3 1 0 179.63 101.18 13.95 o -2 1 0 6771.68 5948.56 325.22 o -1 1 0 865.92 848.66 16.20 o 1 1 0 1131.49 1148.01 52.29 o 2 1 0 136.68 147.96 2.09 o 3 1 0 229.47 242.49 13.69 o 4 1 0 418.94 401.09 28.01 o 5 1 0 2552.27 2716.57 139.63 o 6 1 0 106.87 105.82 12.46 o 7 1 0 82.98 86.85 9.46 o 8 1 0 1.22 1.36 1.24 o 9 1 0 36.80 30.62 5.17 o -8 2 0 30.51 30.54 3.64 o -7 2 0 1.61 1.97 1.30 o -6 2 0 418.98 428.82 5.38 o -5 2 0 264.73 245.73 3.96 o -4 2 0 349.22 344.62 15.97 o -3 2 0 1055.80 1020.78 8.24 o -2 2 0 826.40 891.79 6.75 o -1 2 0 885.17 869.99 6.63 o 0 2 0 3151.26 3194.16 20.96 o 1 2 0 5.25 14.13 2.10 o 2 2 0 29.72 46.33 1.37 o 3 2 0 1386.47 1526.92 6.64 o 4 2 0 811.25 843.61 100.71 o 5 2 0 169.06 165.98 30.58 o 6 2 0 196.53 190.84 11.98 o 7 2 0 8.49 6.82 1.67 o 8 2 0 51.09 42.75 2.70 o -8 3 0 4.76 2.86 1.80 o -7 3 0 3.29 2.53 1.76 o -6 3 0 90.08 81.69 2.94 o -5 3 0 652.74 657.72 5.86 o -4 3 0 134.96 142.07 2.93 o -3 3 0 435.30 476.48 2.45 o -2 3 0 282.65 331.66 7.80 o -1 3 0 972.02 1023.83 3.81 o 0 3 0 196.33 266.15 6.56 o 1 3 0 8.52 3.93 0.40 o 2 3 0 3149.03 3800.79 96.27 o 3 3 0 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9.49 6.84 2.19 o -7 6 0 28.36 25.45 3.87 o -6 6 0 5.54 5.43 2.47 o -5 6 0 331.24 337.60 5.27 o -4 6 0 667.45 748.08 6.96 o -3 6 0 159.31 154.02 4.83 o -2 6 0 173.76 195.54 9.11 o -1 6 0 448.25 464.33 6.93 o 0 6 0 0.94 0.62 0.55 o 1 6 0 69.38 65.51 1.68 o 2 6 0 15.02 15.92 1.55 o 3 6 0 746.22 826.90 15.04 o 4 6 0 170.36 174.25 2.70 o 5 6 0 1.08 0.47 1.24 o 6 6 0 32.33 27.40 2.34 o 7 6 0 26.39 12.12 3.09 o -6 7 0 2.91 1.25 1.50 o -5 7 0 132.57 123.06 4.69 o -4 7 0 700.75 775.51 7.68 o -3 7 0 171.34 175.81 6.97 o -2 7 0 138.26 133.22 5.42 o -1 7 0 0.80 0.48 0.98 o 0 7 0 384.47 387.51 3.30 o 1 7 0 299.79 289.29 3.08 o 2 7 0 19.31 19.02 1.69 o 3 7 0 82.15 91.46 2.49 o 4 7 0 237.01 262.24 15.38 o 5 7 0 10.77 8.06 2.18 o 6 7 0 18.75 13.02 2.53 o -5 8 0 14.96 11.13 3.44 o -4 8 0 3.01 2.74 1.86 o -3 8 0 6.33 6.64 2.32 o -2 8 0 6.58 7.59 1.65 o -1 8 0 15.46 9.73 2.40 o 0 8 0 246.38 244.14 4.50 o 1 8 0 571.64 604.04 8.31 o 2 8 0 203.64 218.28 9.81 o 3 8 0 11.60 8.03 1.76 o 4 8 0 2.81 3.36 1.45 o 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431.40 40.01 o -5 -6 1 195.94 207.71 4.76 o -4 -6 1 2.69 2.07 0.89 o -3 -6 1 155.60 140.42 2.50 o -2 -6 1 367.49 420.70 10.43 o -1 -6 1 5.14 6.92 1.28 o 0 -6 1 78.82 78.20 2.96 o 1 -6 1 382.58 392.84 4.87 o 2 -6 1 1048.58 1161.92 28.55 o 3 -6 1 2.16 1.84 0.82 o 4 -6 1 91.49 83.23 2.26 o 5 -6 1 0.65 1.31 1.37 o 6 -6 1 233.97 257.35 5.28 o 7 -6 1 66.48 63.05 4.27 o -7 -5 1 58.37 53.49 10.10 o -6 -5 1 24.25 25.69 2.47 o -5 -5 1 55.84 55.83 3.90 o -4 -5 1 3.69 3.41 1.14 o -3 -5 1 46.22 44.77 1.83 o -2 -5 1 145.16 143.32 6.75 o -1 -5 1 1038.75 1202.18 22.92 o 0 -5 1 856.69 986.44 32.57 o 1 -5 1 22.00 18.63 0.94 o 2 -5 1 338.01 337.84 4.11 o 3 -5 1 338.53 351.27 13.90 o 4 -5 1 46.28 43.65 1.82 o 5 -5 1 1.93 2.00 1.30 o 6 -5 1 199.21 231.81 4.55 o 7 -5 1 415.89 513.62 6.90 o -7 -4 1 186.86 172.96 12.42 o -6 -4 1 7.62 5.19 1.26 o -5 -4 1 190.55 178.66 3.23 o -4 -4 1 86.88 83.60 6.07 o -3 -4 1 1083.20 1191.72 45.94 o -2 -4 1 598.46 693.46 18.22 o -1 -4 1 25.51 18.97 0.98 o 0 -4 1 247.53 239.75 9.57 o 1 -4 1 1005.99 1109.35 10.38 o 2 -4 1 434.31 457.98 7.88 o 3 -4 1 366.13 379.99 2.74 o 4 -4 1 671.66 675.41 15.81 o 5 -4 1 878.47 1011.39 7.68 o 6 -4 1 52.62 57.28 3.00 o 7 -4 1 3.21 1.97 1.56 o 8 -4 1 2.16 2.48 1.65 o -8 -3 1 0.56 1.32 1.45 o -7 -3 1 1.95 3.28 1.72 o -6 -3 1 48.09 36.04 4.83 o -5 -3 1 337.28 321.26 20.92 o -4 -3 1 702.66 795.93 4.92 o -3 -3 1 1907.05 2145.26 71.93 o -2 -3 1 723.58 764.95 17.61 o -1 -3 1 1.75 9.61 4.47 o 0 -3 1 14.37 13.96 1.70 o 1 -3 1 932.01 887.44 14.09 o 2 -3 1 1119.93 1098.74 18.11 o 3 -3 1 318.13 318.85 7.44 o 4 -3 1 85.92 94.09 5.55 o 5 -3 1 260.60 242.15 3.94 o 6 -3 1 108.27 114.47 3.46 o 7 -3 1 12.92 8.00 1.84 o 8 -3 1 55.71 50.66 3.78 o -8 -2 1 15.54 11.58 2.08 o -7 -2 1 75.28 69.80 2.57 o -6 -2 1 158.18 160.15 8.80 o -5 -2 1 2587.34 2641.32 335.04 o -4 -2 1 1498.97 1548.61 127.50 o -3 -2 1 97.14 83.16 7.71 o -2 -2 1 18.69 14.58 2.40 o -1 -2 1 1721.68 1808.35 64.60 o 0 -2 1 2171.96 2502.11 26.39 o 1 -2 1 110.51 100.28 2.27 o 2 -2 1 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389.07 3.37 o 1 7 1 1057.18 1135.23 22.93 o 2 7 1 81.14 82.65 4.10 o 3 7 1 23.33 18.83 1.63 o 4 7 1 29.67 30.47 2.88 o 5 7 1 223.80 235.61 5.29 o 6 7 1 133.73 143.94 5.18 o -5 8 1 10.33 7.17 3.21 o -4 8 1 8.35 2.24 1.72 o -3 8 1 15.05 14.23 2.49 o -2 8 1 175.93 178.77 6.94 o -1 8 1 229.71 232.78 4.36 o 0 8 1 1.39 1.59 0.94 o 1 8 1 52.91 47.24 2.11 o 2 8 1 3.19 2.27 1.58 o 3 8 1 3.73 3.15 1.13 o 4 8 1 26.72 23.65 3.48 o 5 8 1 330.28 363.36 6.81 o -4 9 1 61.40 51.58 5.07 o -3 9 1 62.50 53.03 4.37 o -1 9 1 195.19 199.23 5.15 o 0 9 1 28.29 25.49 3.17 o 1 9 1 38.24 31.16 3.42 o 2 9 1 10.69 8.57 1.83 o 3 9 1 226.14 233.47 5.96 o 4 9 1 316.19 353.89 6.55 o -1 10 1 0.63 0.75 2.03 o 0 10 1 77.77 68.52 4.34 o -1 -9 2 184.43 185.68 5.77 o 0 -9 2 44.12 41.06 3.96 o 1 -9 2 38.67 35.38 3.75 o 2 -9 2 11.93 13.65 3.58 o 3 -9 2 157.42 179.00 5.53 o -4 -8 2 50.69 47.54 5.56 o -3 -8 2 400.61 432.84 6.27 o -2 -8 2 30.08 27.67 3.03 o -1 -8 2 64.05 64.15 3.82 o 0 -8 2 11.40 8.34 2.26 o 1 -8 2 150.52 173.68 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