#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222427.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_2222427_Fobs loop_ _publ_author_name 'Attar Gharamaleki, Jafar' 'Aghabozorg, Hossein' 'Derikvand, Zohreh' 'Yousefi, Mohammad' _publ_section_title ; Hydroxonium creatininium bis(pyridine-2,6-dicarboxylato-\k^3^O^2^,N,O^6^)nickelate(II) trihydrate ; _journal_coeditor_code PV2161 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m824 _journal_page_last m825 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.890 _cell_angle_beta 89.944 _cell_angle_gamma 87.564 _cell_length_a 8.1466 _cell_length_b 10.7420 _cell_length_c 13.5061 _exptl_crystal_F_000 596.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file pv2161Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' o25 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.90 _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 1 0 0 14.48 20.92 2.20 o 2 0 0 2268.43 2134.38 71.85 o 3 0 0 51.62 40.06 4.84 o 4 0 0 2610.12 2841.98 97.03 o 5 0 0 1213.85 1252.70 46.27 o 6 0 0 1538.47 1631.24 59.79 o 7 0 0 666.53 653.42 47.81 o 8 0 0 216.62 205.50 33.14 o 9 0 0 2.69 11.14 16.14 o 10 0 0 43.31 33.39 27.18 o -10 1 0 3.97 24.21 20.49 o -9 1 0 0.59 8.63 16.41 o -8 1 0 33.05 25.60 14.10 o -7 1 0 213.06 213.27 20.81 o -6 1 0 1635.69 1621.07 59.69 o -5 1 0 309.83 257.98 14.66 o -3 1 0 72.64 93.04 6.94 o -2 1 0 163.49 182.50 9.15 o -1 1 0 1192.57 1289.04 43.99 o 0 1 0 4145.13 4670.21 153.91 o 1 1 0 6341.28 6565.88 217.03 o 2 1 0 748.33 784.85 35.04 o 4 1 0 4.39 6.13 3.78 o 5 1 0 3173.72 3313.14 113.40 o 6 1 0 73.18 51.61 13.17 o 7 1 0 924.15 928.30 49.30 o 8 1 0 0.07 -7.32 12.82 o 9 1 0 415.12 442.90 35.45 o 10 1 0 5.04 -21.43 19.71 o -10 2 0 69.26 102.37 24.85 o -9 2 0 43.11 22.18 18.36 o -8 2 0 60.27 55.48 29.52 o -7 2 0 257.67 238.32 23.84 o -6 2 0 517.18 528.34 24.82 o -5 2 0 168.13 142.46 11.03 o -4 2 0 975.78 970.42 36.44 o -3 2 0 1875.96 1831.43 63.48 o -2 2 0 46182.56 51237.17 1680.39 o -1 2 0 3965.59 4334.99 175.63 o 0 2 0 3555.71 3620.09 120.14 o 1 2 0 1261.34 1314.13 55.08 o 2 2 0 29412.69 31932.54 1283.46 o 3 2 0 2668.07 2769.03 116.42 o 4 2 0 22.99 23.44 11.19 o 5 2 0 1245.25 1104.12 89.87 o 6 2 0 225.85 193.96 40.14 o 7 2 0 352.20 399.92 29.27 o 8 2 0 10.01 4.69 14.69 o 9 2 0 15.94 15.81 17.13 o 10 2 0 110.58 127.63 25.03 o -10 3 0 91.45 149.91 35.96 o -9 3 0 74.16 59.11 17.20 o -8 3 0 462.18 430.28 31.08 o -7 3 0 163.90 131.39 13.29 o -6 3 0 65.79 45.78 15.83 o -5 3 0 645.38 584.70 27.52 o -4 3 0 498.01 504.77 21.74 o -3 3 0 833.04 878.51 32.94 o -2 3 0 1.38 -0.11 3.53 o -1 3 0 5496.70 5909.17 196.08 o 0 3 0 0.78 2.48 3.43 o 1 3 0 74.71 56.20 5.31 o 2 3 0 96.14 90.61 8.89 o 3 3 0 10531.74 11683.97 474.57 o 4 3 0 6.93 0.18 7.31 o 5 3 0 3.54 -8.70 11.26 o 6 3 0 234.29 214.28 20.29 o 7 3 0 1011.09 1012.09 53.56 o 8 3 0 11.55 -9.79 13.68 o 9 3 0 722.94 822.97 52.36 o 10 3 0 85.34 94.60 37.18 o -10 4 0 111.85 116.74 33.59 o -9 4 0 19.05 18.33 22.30 o -8 4 0 1.19 0.35 10.78 o -7 4 0 1047.55 1092.43 44.36 o -6 4 0 309.25 262.55 16.97 o -5 4 0 285.52 264.76 15.81 o -4 4 0 4136.84 4359.23 148.11 o -3 4 0 14614.31 16827.27 560.87 o -2 4 0 363.73 320.33 14.73 o -1 4 0 1570.01 1503.58 52.73 o 0 4 0 0.42 -4.38 3.42 o 1 4 0 1859.77 1898.35 65.67 o 2 4 0 663.38 630.12 24.48 o 3 4 0 6150.59 6629.19 220.91 o 4 4 0 787.37 784.31 40.09 o 5 4 0 737.24 764.99 96.87 o 6 4 0 320.68 311.57 36.90 o 7 4 0 117.66 72.27 16.57 o 8 4 0 305.53 293.96 27.80 o 9 4 0 31.35 48.56 26.69 o 10 4 0 105.66 145.30 45.02 o -9 5 0 91.64 100.15 28.57 o -8 5 0 4.21 -27.07 13.53 o -7 5 0 551.47 594.53 29.81 o -6 5 0 303.62 288.53 18.26 o -5 5 0 674.35 641.19 35.81 o -4 5 0 168.06 134.27 17.16 o -3 5 0 4160.83 4553.24 154.43 o -2 5 0 2010.77 2181.96 76.14 o -1 5 0 17.07 12.05 4.70 o 0 5 0 2414.05 2664.65 149.81 o 1 5 0 340.77 334.03 15.78 o 2 5 0 975.73 1003.81 37.55 o 3 5 0 530.93 493.14 28.06 o 4 5 0 825.10 751.25 29.69 o 5 5 0 1139.35 1087.56 54.50 o 6 5 0 4.63 16.86 12.62 o 7 5 0 0.05 4.99 14.24 o 8 5 0 142.56 149.48 22.70 o 9 5 0 0.08 -31.45 16.91 o 10 5 0 106.08 112.23 27.95 o -9 6 0 55.92 8.29 27.95 o -8 6 0 29.50 17.27 16.54 o -7 6 0 215.95 203.45 26.45 o -6 6 0 63.92 57.40 13.66 o -5 6 0 5797.89 6523.46 221.28 o -4 6 0 390.92 417.81 21.02 o -3 6 0 1.61 -6.51 8.52 o -2 6 0 101.81 92.00 8.99 o -1 6 0 2795.62 3052.57 104.84 o 0 6 0 931.61 863.04 40.56 o 1 6 0 858.86 809.47 31.69 o 2 6 0 796.19 745.68 30.08 o 3 6 0 397.99 340.05 17.50 o 4 6 0 221.92 164.01 20.66 o 5 6 0 2.43 -10.24 10.34 o 6 6 0 2.40 -4.59 11.88 o 7 6 0 141.80 102.48 18.27 o 8 6 0 27.45 7.33 17.15 o 9 6 0 124.64 118.32 34.11 o -9 7 0 174.42 259.40 43.28 o -8 7 0 17.20 21.54 18.03 o -7 7 0 148.01 125.95 19.58 o -6 7 0 690.84 739.14 44.08 o -5 7 0 862.87 798.73 43.77 o -4 7 0 4497.68 4921.78 168.71 o -3 7 0 235.04 175.14 13.42 o -2 7 0 389.64 343.68 18.34 o -1 7 0 162.12 110.55 10.05 o 0 7 0 4319.64 4768.95 161.94 o 1 7 0 2724.03 2657.19 93.08 o 2 7 0 2234.80 2299.99 81.52 o 3 7 0 0.58 0.82 7.07 o 4 7 0 168.06 129.67 16.53 o 5 7 0 1.72 7.96 12.21 o 6 7 0 77.05 60.60 16.73 o 7 7 0 75.01 75.56 33.87 o 8 7 0 9.56 19.48 17.96 o 9 7 0 115.01 124.91 35.89 o -8 8 0 2.13 1.46 28.09 o -7 8 0 455.58 367.85 32.43 o -6 8 0 151.96 96.90 19.10 o -5 8 0 46.25 32.15 13.58 o -4 8 0 1467.00 1491.44 114.89 o -3 8 0 205.38 188.35 14.36 o -2 8 0 539.73 548.75 29.86 o -1 8 0 132.76 117.61 11.31 o 0 8 0 687.53 678.83 29.37 o 1 8 0 6.20 5.76 6.89 o 2 8 0 634.87 624.13 28.35 o 3 8 0 477.60 487.47 24.26 o 4 8 0 7.98 5.92 15.99 o 5 8 0 542.06 533.93 60.98 o 6 8 0 10.23 9.99 14.17 o 7 8 0 294.02 264.67 29.46 o 8 8 0 14.40 0.57 19.09 o 9 8 0 54.74 53.58 26.58 o -7 9 0 179.44 140.22 36.31 o -6 9 0 955.27 1006.42 57.01 o -5 9 0 0.45 14.59 14.33 o -4 9 0 331.85 315.48 26.69 o -3 9 0 113.84 69.10 14.68 o -2 9 0 1784.10 1770.92 65.92 o -1 9 0 569.91 551.79 26.65 o 0 9 0 39.22 20.79 9.08 o 1 9 0 84.67 72.22 11.08 o 2 9 0 717.95 733.66 32.74 o 3 9 0 81.70 80.34 13.57 o 4 9 0 2.28 0.51 17.25 o 5 9 0 211.89 277.82 35.30 o 6 9 0 80.57 49.97 17.61 o 7 9 0 160.52 230.11 42.34 o 8 9 0 9.53 1.38 23.33 o -7 10 0 89.15 156.11 38.96 o -6 10 0 12.45 8.57 26.20 o -5 10 0 101.16 80.80 44.01 o -4 10 0 28.36 24.76 15.18 o -3 10 0 285.68 272.96 25.52 o -2 10 0 812.79 750.64 54.95 o -1 10 0 48.44 24.13 13.73 o 0 10 0 350.11 277.97 18.42 o 1 10 0 153.53 126.49 25.02 o 2 10 0 0.66 -6.80 10.44 o 3 10 0 451.42 489.39 59.27 o 4 10 0 23.25 9.53 14.25 o 5 10 0 535.79 573.80 48.40 o 6 10 0 18.96 9.25 18.03 o 7 10 0 156.08 158.20 28.55 o -6 11 0 1.74 6.27 32.20 o -5 11 0 2.26 6.97 27.67 o -4 11 0 29.97 -43.98 23.42 o -3 11 0 656.68 739.22 63.18 o -2 11 0 22.88 28.59 13.74 o -1 11 0 657.70 767.17 81.40 o 0 11 0 653.69 650.98 64.61 o 1 11 0 107.67 64.05 37.91 o 2 11 0 232.44 271.97 20.44 o 3 11 0 56.97 47.51 17.03 o 4 11 0 356.55 316.07 30.06 o 5 11 0 364.83 435.61 36.55 o 6 11 0 2.66 -17.21 27.98 o -4 12 0 23.63 -1.60 25.44 o -3 12 0 113.76 97.50 31.01 o -2 12 0 30.91 36.45 26.62 o -1 12 0 113.36 132.52 20.85 o 0 12 0 27.06 1.92 14.99 o 1 12 0 11.87 -0.62 14.37 o 3 12 0 6.56 -4.14 16.43 o 4 12 0 54.69 29.00 19.35 o 5 12 0 120.39 101.96 24.84 o -2 13 0 51.84 46.35 29.34 o -1 13 0 0.33 -39.52 28.30 o 0 13 0 74.15 76.87 31.15 o 1 13 0 2.71 -5.10 17.32 o 2 13 0 47.60 89.07 27.81 o 3 13 0 16.69 -19.86 29.48 o -3 -13 1 11.76 -16.59 30.32 o 1 -13 1 37.46 42.86 32.69 o 2 -13 1 19.15 9.48 32.20 o -5 -12 1 82.23 45.75 39.52 o -4 -12 1 0.03 -2.59 18.69 o -3 -12 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