#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/43/2224386.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_2224386_Fobs loop_ _publ_author_name 'Lyubartseva, Ganna' 'Parkin, Sean' _publ_section_title ; Bis(tripyrazol-1-ylmethane)nickel(II) tetracyanidonickelate(II) dihydrate ; _journal_coeditor_code OM2294 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1530 _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 75.513 _cell_angle_beta 75.271 _cell_angle_gamma 89.253 _cell_length_a 8.4840 _cell_length_b 8.7355 _cell_length_c 10.7522 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file om2294Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k09178' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.98 _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 7316.24 7793.12 299.52 o 2 0 0 10.70 18.24 0.60 o 3 0 0 58.37 47.15 2.20 o 4 0 0 4769.13 5552.45 113.72 o 5 0 0 1569.28 1684.69 80.29 o 6 0 0 754.75 804.19 16.06 o 7 0 0 903.51 1060.69 27.91 o 8 0 0 175.88 203.51 9.58 o 9 0 0 565.15 630.50 29.30 o 10 0 0 111.87 100.69 14.42 o -10 1 0 393.51 372.80 36.44 o -9 1 0 479.20 555.39 28.56 o -8 1 0 443.98 525.27 35.44 o -7 1 0 366.67 424.75 10.86 o -6 1 0 444.35 458.74 11.01 o -5 1 0 1244.66 1363.49 24.52 o -4 1 0 613.17 650.71 29.63 o -3 1 0 517.12 561.93 15.02 o -2 1 0 2447.65 2585.63 44.13 o -1 1 0 8441.49 7840.67 212.32 o 0 1 0 4974.12 4292.88 80.26 o 1 1 0 195.66 219.14 5.41 o 2 1 0 719.33 812.15 14.91 o 3 1 0 1597.06 1662.31 24.36 o 4 1 0 547.80 568.51 21.02 o 5 1 0 696.51 734.63 26.03 o 6 1 0 977.37 1094.18 27.52 o 7 1 0 1272.64 1320.57 48.85 o 8 1 0 197.57 204.45 20.82 o 9 1 0 435.18 444.97 41.24 o 10 1 0 64.88 46.89 13.03 o -10 2 0 285.23 277.90 28.83 o -9 2 0 726.90 854.91 52.46 o -8 2 0 556.50 583.87 28.83 o -7 2 0 806.30 879.49 23.82 o -6 2 0 435.96 455.95 19.22 o -5 2 0 355.30 357.62 9.20 o -4 2 0 331.61 305.47 10.81 o -3 2 0 6444.37 7042.65 127.51 o -2 2 0 8296.88 8398.15 192.30 o -1 2 0 364.98 390.96 8.04 o 0 2 0 99.86 99.53 2.11 o 1 2 0 257.51 230.57 11.41 o 2 2 0 6933.56 7288.29 279.50 o 3 2 0 1253.32 1352.74 35.64 o 4 2 0 3020.64 3124.29 55.43 o 5 2 0 1058.91 1113.66 29.03 o 6 2 0 2288.15 2565.75 85.72 o 7 2 0 1103.22 1134.09 36.63 o 8 2 0 172.70 184.52 10.55 o 9 2 0 285.14 292.78 34.44 o 10 2 0 316.66 307.67 24.49 o -10 3 0 208.66 206.22 20.42 o -9 3 0 243.80 236.65 16.82 o -8 3 0 593.33 606.24 22.02 o -7 3 0 4.87 10.58 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25.08 13.61 6.01 o 8 4 0 922.59 992.13 64.27 o 9 4 0 658.24 647.50 29.78 o -9 5 0 132.35 75.28 24.43 o -8 5 0 480.38 497.98 21.21 o -7 5 0 778.23 753.55 27.60 o -6 5 0 1825.45 1927.18 130.34 o -5 5 0 113.99 119.10 8.81 o -4 5 0 670.00 676.75 24.43 o -3 5 0 516.03 492.12 14.01 o -2 5 0 2860.12 2809.88 56.26 o -1 5 0 1089.45 1062.49 49.25 o 0 5 0 2156.56 2112.53 46.59 o 1 5 0 2256.51 2236.00 89.30 o 2 5 0 544.21 501.20 36.44 o 3 5 0 388.15 332.35 10.58 o 4 5 0 402.52 400.42 9.85 o 5 5 0 972.85 976.53 28.53 o 6 5 0 178.48 162.92 13.23 o 7 5 0 549.09 575.32 51.25 o 8 5 0 375.40 393.79 21.15 o 9 5 0 276.71 288.82 19.72 o -9 6 0 116.33 74.48 21.62 o -8 6 0 253.61 206.66 15.10 o -7 6 0 284.34 290.63 27.63 o -6 6 0 19.14 22.67 7.81 o -5 6 0 28.72 29.03 3.75 o -4 6 0 466.36 443.68 10.62 o -3 6 0 456.77 413.44 12.41 o -2 6 0 394.89 339.20 7.69 o -1 6 0 896.64 866.96 21.21 o 0 6 0 1433.13 1388.87 28.18 o 1 6 0 2714.15 2770.85 57.86 o 2 6 0 780.18 740.67 24.63 o 3 6 0 146.75 152.82 11.81 o 4 6 0 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665.56 648.63 11.32 o 2 1 1 185.40 198.50 4.71 o 3 1 1 0.27 0.93 0.72 o 4 1 1 309.27 349.66 6.61 o 5 1 1 268.31 342.16 16.62 o 6 1 1 3.16 5.38 1.53 o 7 1 1 123.77 138.72 5.76 o 8 1 1 77.22 80.58 7.13 o 9 1 1 28.25 24.12 7.10 o 10 1 1 96.11 92.27 15.10 o -10 2 1 0.00 21.62 15.22 o -9 2 1 1.73 16.02 13.61 o -8 2 1 46.81 42.85 12.41 o -7 2 1 144.68 146.03 6.77 o -6 2 1 127.13 125.78 4.81 o -5 2 1 127.49 131.60 5.26 o -4 2 1 633.61 758.26 33.84 o -3 2 1 2.80 1.10 1.20 o -2 2 1 71.79 88.98 7.81 o -1 2 1 5360.23 5009.54 88.75 o 0 2 1 130.97 117.52 6.21 o 1 2 1 0.27 1.60 0.60 o 2 2 1 875.14 1034.85 20.23 o 3 2 1 43.01 52.01 2.30 o 4 2 1 29.26 24.41 2.20 o 5 2 1 34.06 29.68 2.60 o 6 2 1 632.89 707.49 13.76 o 7 2 1 139.17 131.43 15.02 o 8 2 1 0.05 3.62 4.62 o 9 2 1 26.17 19.27 8.16 o 10 2 1 67.32 49.01 18.02 o -10 3 1 51.81 24.03 11.21 o -9 3 1 5.81 10.01 8.01 o -8 3 1 305.03 282.70 16.82 o -7 3 1 177.70 193.51 9.21 o -6 3 1 246.97 251.80 12.21 o -5 3 1 27.19 20.06 2.68 o -4 3 1 89.37 88.78 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